libxc-3.0.0/0000775000175000017500000000000012706114753007624 500000000000000libxc-3.0.0/ChangeLog0000664000175000017500000126535112706113517011330 000000000000002016-04-20 21:04 lehtola * [r12347] src/gga_x_cap.c: Backport of 12343 to branches/3.0.x: ------------------------------------------------------------------------ r12343 | lehtola | 2016-04-20 12:47:24 -0700 (Wed, 20 Apr 2016) | 1 line Use all digits of PBE mu in CAP, now I match the numbers of the reference perfectly. ------------------------------------------------------------------------ 2016-04-20 21:03 lehtola * [r12346] src/gga_x_cap.c: Backport of 12332 to branches/3.0.x: ------------------------------------------------------------------------ r12332 | lehtola | 2016-04-20 11:30:59 -0700 (Wed, 20 Apr 2016) | 1 line Tiny cleanup ------------------------------------------------------------------------ 2016-04-20 21:03 lehtola * [r12345] src/gga_x_cap.c: Backport of 12316 to branches/3.0.x: ------------------------------------------------------------------------ r12316 | lehtola | 2016-04-19 15:21:08 -0700 (Tue, 19 Apr 2016) | 1 line Whoops, forgot to adapt copy-pasted license boilerplate ------------------------------------------------------------------------ 2016-04-20 21:03 lehtola * [r12344] TODO, libxc.bib, src/Makefile.am, src/gga_x_cap.c, src/references.c, src/references.h: Backport of 12310 to branches/3.0.x: ------------------------------------------------------------------------ r12310 | lehtola | 2016-04-19 11:22:16 -0700 (Tue, 19 Apr 2016) | 1 line Implemented CAP and CAP0. ------------------------------------------------------------------------ 2016-04-20 18:50 dstrubbe * [r12341] m4/ax_f90_module_extension.m4, src/libxc_master.F03, src/libxc_master.F90, src/xc.h: Backport of 12334 to branches/3.0.x: ------------------------------------------------------------------------ r12334 | dstrubbe | 2016-04-20 14:37:22 -0400 (Wed, 20 Apr 2016) | 2 lines Typos. Capitalize Fortran. Give full list of possibilities for 'kind'. ------------------------------------------------------------------------ 2016-04-20 18:44 dstrubbe * [r12337] INSTALL: Backport of 12333 to branches/3.0.x: ------------------------------------------------------------------------ r12333 | dstrubbe | 2016-04-20 14:34:11 -0400 (Wed, 20 Apr 2016) | 2 lines Update archaic INSTALL file by running 'autoconf -fi'. ------------------------------------------------------------------------ 2016-04-20 13:41 micael * [r12331] src/libxc_master.F03: Backport of 12330 to branches/3.0.x: ------------------------------------------------------------------------ r12330 | micael | 2016-04-20 15:07:45 +0200 (Qua, 20 Abr 2016) | 2 lines Fixing logic for the func_info_get_refs function. ------------------------------------------------------------------------ 2016-04-20 12:57 micael * [r12329] src/libxc_master.F03: Backport of 12328 to branches/3.0.x: ------------------------------------------------------------------------ r12328 | micael | 2016-04-20 14:21:07 +0200 (Qua, 20 Abr 2016) | 2 lines Fixed wrong interface for xc_version function. ------------------------------------------------------------------------ 2016-04-20 08:29 micael * [r12327] src/functionals.c, src/xc.h: Backport of 12326 to branches/3.0.x: ------------------------------------------------------------------------ r12326 | micael | 2016-04-20 10:07:45 +0200 (Qua, 20 Abr 2016) | 2 lines Added missing const qualifier. ------------------------------------------------------------------------ 2016-04-20 01:22 dstrubbe * [r12325] src/libxc_master.F03: Backport of 12317 to branches/3.0.x: ------------------------------------------------------------------------ r12317 | dstrubbe | 2016-04-19 19:10:26 -0400 (Tue, 19 Apr 2016) | 3 lines Suppress this warning when preprocessing Fortran with clang: "warning: empty character constant [-Winvalid-pp-token]" ------------------------------------------------------------------------ 2016-04-20 01:03 dstrubbe * [r12324] PACKAGING: Backport of 12315 to branches/3.0.x: ------------------------------------------------------------------------ r12315 | dstrubbe | 2016-04-19 17:22:35 -0400 (Tue, 19 Apr 2016) | 2 lines Update PACKAGING. ------------------------------------------------------------------------ 2016-04-20 00:52 dstrubbe * [r12323] testsuite: Backport of 12314 to branches/3.0.x: ------------------------------------------------------------------------ r12314 | dstrubbe | 2016-04-19 17:18:28 -0400 (Tue, 19 Apr 2016) | 2 lines svn:ignore for files created by testsuite run on OSX. ------------------------------------------------------------------------ 2016-04-20 00:47 dstrubbe * [r12322] testsuite/xc-run_testsuite: Backport of 12313 to branches/3.0.x: ------------------------------------------------------------------------ r12313 | dstrubbe | 2016-04-19 17:17:27 -0400 (Tue, 19 Apr 2016) | 2 lines mktemp -p, introduced in r12256, is not a legal argument in the BSD/OSX version. Now it can work on that operating system and with the GNU version. ------------------------------------------------------------------------ 2016-04-20 00:42 dstrubbe * [r12321] src/lda_xc_ksdt.c: Backport of 12318 to branches/3.0.x: ------------------------------------------------------------------------ r12318 | dstrubbe | 2016-04-19 19:14:29 -0400 (Tue, 19 Apr 2016) | 2 lines clang fails to link, saying symbol ksdt_phi is unresolved, if that function is inline. ------------------------------------------------------------------------ 2016-04-20 00:38 dstrubbe * [r12320] src: Backport of 12312 to branches/3.0.x: ------------------------------------------------------------------------ r12312 | dstrubbe | 2016-04-19 17:04:23 -0400 (Tue, 19 Apr 2016) | 2 lines Add svn:ignore files. ------------------------------------------------------------------------ 2016-04-20 00:28 dstrubbe * [r12319] Makefile.am, build/Makefile.am, configure.ac, m4/fc_integer.m4, m4/fc_iso_c_binding.m4, m4/fcflags.m4, m4/fortran.m4, m4/libxc.m4, src/Makefile.am, src/libxc_master.F90, src/string_f.h, testsuite/Makefile.am, testsuite/xc-run_testsuite: Backport of 12311 to branches/3.0.x: ------------------------------------------------------------------------ r12311 | dstrubbe | 2016-04-19 16:52:52 -0400 (Tue, 19 Apr 2016) | 2 lines Set svn:keywords and fix $Id$ lines. ------------------------------------------------------------------------ 2016-04-19 14:34 micael * [r12308] ChangeLog: Update ChangeLog. 2016-04-19 13:50 micael * [r12305] configure.ac: Update libtool version number and history. 2016-04-19 13:42 micael * [r12300] xc_version.h.in: Bug fix: XC_MICRO_VERSION was not properly set. 2016-04-19 08:23 lehtola * [r12298] TODO: Minnesota functionals have been fixed. Update CAP link 2016-04-19 06:30 marques * [r12297] TODO: Added a hybrid to the TODO list 2016-04-18 09:10 micael * [r12296] src/func_info.c, src/libxc_master.F03, src/xc.h: Some fixes to the func_info_get_ref(s) functions. 2016-04-16 07:55 micael * [r12295] src/Makefile.am: New attempt to fix the parallel compilation. 2016-04-15 15:37 micael * [r12294] src/Makefile.am: Fixed dependencies: in some cases the build system was trying to compile libxc.f90 before compiling libxc_funcs.f90. 2016-04-15 14:42 micael * [r12293] src/Makefile.am: Forgot to rename one file in previous commit. 2016-04-15 14:26 micael * [r12292] src/Makefile.am: The Intel compiler does not accept the .f03 extension for Fortran source files. 2016-04-15 13:58 micael * [r12291] src/xc.h, src/xc_f.c: Fixing some warnings. 2016-04-15 13:31 micael * [r12290] src/libxc_master.F03: Some lines were too long. 2016-04-15 13:26 micael * [r12289] configure.ac: Fix compilation without Fortran. 2016-04-15 13:17 micael * [r12288] configure.ac, m4/fc_iso_c_binding.m4, src/Makefile.am, src/func_info.c, src/functionals.c, src/get_funcs.pl, src/libxc_master.F03, src/version.c, src/xc.h: * Added Fortran 2003 interface. This is compiled when Fortran compiler supports the iso_c_bindings module. This interface follows more closely the C one, so its function names and interfaces are different from the F90 interface. * Added func_alloc and func_free functions plus several getters needed by the Fortran 2003 interface. * Changed the way the version string is defined in the version_string function to avoid memory leaks. 2016-04-15 08:49 micael * [r12287] testsuite/regression/mgga_x_mn12_sx.BrOH+.pol.bz2, testsuite/regression/mgga_x_mn12_sx.BrOH+.unpol.bz2, testsuite/regression/mgga_x_mn12_sx.BrOH.pol.bz2, testsuite/regression/mgga_x_mn12_sx.BrOH.unpol.bz2, testsuite/regression/mgga_x_mn12_sx.H.pol.bz2, testsuite/regression/mgga_x_mn12_sx.H.unpol.bz2, testsuite/regression/mgga_x_mn12_sx.Li.pol.bz2, testsuite/regression/mgga_x_mn12_sx.Li.unpol.bz2: Removing regression tests for mgga_x_mn12_sx. 2016-04-14 04:14 lehtola * [r12286] src/mgga_x_mn12.c, src/xc.h: Drop the non-existent functional MGGA_X_MN12_SX, replace it with a call to HYB_MGGA_X_MN12_SX instead. 2016-04-14 04:05 lehtola * [r12285] libxc.bib, src/mgga_c_m08.c, src/mgga_x_mn12.c, src/references.c, src/references.h: Added MN15 functional, and updated MN15-L reference with page number. 2016-04-06 14:27 micael * [r12284] testsuite/regression/gga_c_ft97.BrOH+.pol.bz2, testsuite/regression/gga_c_ft97.BrOH+.pol.bz2.disabled, testsuite/regression/gga_c_ft97.BrOH+.unpol.bz2, testsuite/regression/gga_c_ft97.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_c_gam.H.pol.bz2, testsuite/regression/gga_c_gam.H.pol.bz2.disabled, testsuite/regression/gga_c_gam.H.unpol.bz2, testsuite/regression/gga_c_gam.H.unpol.bz2.disabled, testsuite/regression/gga_c_gam.Li.pol.bz2, testsuite/regression/gga_c_gam.Li.pol.bz2.disabled, testsuite/regression/gga_c_gam.Li.unpol.bz2, testsuite/regression/gga_c_gam.Li.unpol.bz2.disabled, testsuite/regression/gga_c_hcth_a.H.pol.bz2, testsuite/regression/gga_c_hcth_a.H.pol.bz2.disabled, testsuite/regression/gga_c_hcth_a.H.unpol.bz2, testsuite/regression/gga_c_hcth_a.H.unpol.bz2.disabled, 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testsuite/regression/hyb_mgga_xc_m11.BrOH+.unpol.bz2, testsuite/regression/hyb_mgga_xc_m11.BrOH+.unpol.bz2.disabled, testsuite/regression/hyb_mgga_xc_m11.Li.pol.bz2, testsuite/regression/hyb_mgga_xc_m11.Li.pol.bz2.disabled, testsuite/regression/hyb_mgga_xc_m11.Li.unpol.bz2, testsuite/regression/hyb_mgga_xc_m11.Li.unpol.bz2.disabled, testsuite/regression/lda_c_gl.BrOH+.pol.bz2, testsuite/regression/lda_c_gl.BrOH+.pol.bz2.disabled, testsuite/regression/lda_c_gl.BrOH+.unpol.bz2, testsuite/regression/lda_c_gl.BrOH+.unpol.bz2.disabled, testsuite/regression/lda_x.Li.pol.bz2, testsuite/regression/lda_x.Li.pol.bz2.disabled, testsuite/regression/lda_x.Li.unpol.bz2, testsuite/regression/lda_x.Li.unpol.bz2.disabled, testsuite/regression/mgga_x_m11.BrOH+.pol.bz2, testsuite/regression/mgga_x_m11.BrOH+.pol.bz2.disabled, testsuite/regression/mgga_x_m11.BrOH+.unpol.bz2, testsuite/regression/mgga_x_m11.BrOH+.unpol.bz2.disabled, testsuite/regression/mgga_x_m11.Li.pol.bz2, testsuite/regression/mgga_x_m11.Li.pol.bz2.disabled, testsuite/regression/mgga_x_m11.Li.unpol.bz2, testsuite/regression/mgga_x_m11.Li.unpol.bz2.disabled: Disabling a few more tests. 2016-04-06 13:38 micael * [r12283] testsuite/regression/gga_c_apbe.H.pol.bz2, testsuite/regression/gga_c_apbe.H.pol.bz2.disabled, testsuite/regression/gga_c_apbe.H.unpol.bz2, testsuite/regression/gga_c_apbe.H.unpol.bz2.disabled, testsuite/regression/gga_c_apbe.Li.pol.bz2, testsuite/regression/gga_c_apbe.Li.pol.bz2.disabled, testsuite/regression/gga_c_apbe.Li.unpol.bz2, testsuite/regression/gga_c_apbe.Li.unpol.bz2.disabled, testsuite/regression/gga_c_bgcp.Li.pol.bz2, testsuite/regression/gga_c_bgcp.Li.pol.bz2.disabled, testsuite/regression/gga_c_bgcp.Li.unpol.bz2, testsuite/regression/gga_c_bgcp.Li.unpol.bz2.disabled, testsuite/regression/gga_c_hcth_a.Li.pol.bz2, testsuite/regression/gga_c_hcth_a.Li.pol.bz2.disabled, testsuite/regression/gga_c_hcth_a.Li.unpol.bz2, testsuite/regression/gga_c_hcth_a.Li.unpol.bz2.disabled, testsuite/regression/gga_c_lm.Li.pol.bz2, testsuite/regression/gga_c_lm.Li.pol.bz2.disabled, testsuite/regression/gga_c_lm.Li.unpol.bz2, testsuite/regression/gga_c_lm.Li.unpol.bz2.disabled, testsuite/regression/gga_c_lyp.BrOH+.pol.bz2, testsuite/regression/gga_c_lyp.BrOH+.pol.bz2.disabled, testsuite/regression/gga_c_lyp.BrOH+.unpol.bz2, testsuite/regression/gga_c_lyp.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_c_lyp.BrOH.pol.bz2, testsuite/regression/gga_c_lyp.BrOH.pol.bz2.disabled, testsuite/regression/gga_c_lyp.BrOH.unpol.bz2, testsuite/regression/gga_c_lyp.BrOH.unpol.bz2.disabled, testsuite/regression/gga_c_lyp.Li.pol.bz2, testsuite/regression/gga_c_lyp.Li.pol.bz2.disabled, testsuite/regression/gga_c_lyp.Li.unpol.bz2, testsuite/regression/gga_c_lyp.Li.unpol.bz2.disabled, testsuite/regression/gga_c_optc.H.pol.bz2, testsuite/regression/gga_c_optc.H.pol.bz2.disabled, testsuite/regression/gga_c_optc.H.unpol.bz2, testsuite/regression/gga_c_optc.H.unpol.bz2.disabled, testsuite/regression/gga_c_optc.Li.pol.bz2, testsuite/regression/gga_c_optc.Li.pol.bz2.disabled, testsuite/regression/gga_c_optc.Li.unpol.bz2, testsuite/regression/gga_c_optc.Li.unpol.bz2.disabled, testsuite/regression/gga_c_pbe.Li.pol.bz2, testsuite/regression/gga_c_pbe.Li.pol.bz2.disabled, testsuite/regression/gga_c_pbe.Li.unpol.bz2, testsuite/regression/gga_c_pbe.Li.unpol.bz2.disabled, testsuite/regression/gga_c_pbe_jrgx.Li.pol.bz2, testsuite/regression/gga_c_pbe_jrgx.Li.pol.bz2.disabled, testsuite/regression/gga_c_pbe_jrgx.Li.unpol.bz2, testsuite/regression/gga_c_pbe_jrgx.Li.unpol.bz2.disabled, testsuite/regression/gga_c_pbe_sol.Li.pol.bz2, testsuite/regression/gga_c_pbe_sol.Li.pol.bz2.disabled, testsuite/regression/gga_c_pbe_sol.Li.unpol.bz2, testsuite/regression/gga_c_pbe_sol.Li.unpol.bz2.disabled, testsuite/regression/gga_c_pbefe.Li.pol.bz2, testsuite/regression/gga_c_pbefe.Li.pol.bz2.disabled, testsuite/regression/gga_c_pbefe.Li.unpol.bz2, testsuite/regression/gga_c_pbefe.Li.unpol.bz2.disabled, testsuite/regression/gga_c_pw91.Li.pol.bz2, testsuite/regression/gga_c_pw91.Li.pol.bz2.disabled, testsuite/regression/gga_c_pw91.Li.unpol.bz2, testsuite/regression/gga_c_pw91.Li.unpol.bz2.disabled, testsuite/regression/gga_c_regtpss.BrOH+.pol.bz2, testsuite/regression/gga_c_regtpss.BrOH+.unpol.bz2, testsuite/regression/gga_c_regtpss.BrOH.pol.bz2, testsuite/regression/gga_c_regtpss.BrOH.unpol.bz2, testsuite/regression/gga_c_regtpss.H.pol.bz2, testsuite/regression/gga_c_regtpss.H.unpol.bz2, testsuite/regression/gga_c_regtpss.Li.pol.bz2, testsuite/regression/gga_c_regtpss.Li.unpol.bz2, testsuite/regression/gga_c_rge2.Li.pol.bz2, testsuite/regression/gga_c_rge2.Li.pol.bz2.disabled, testsuite/regression/gga_c_rge2.Li.unpol.bz2, testsuite/regression/gga_c_rge2.Li.unpol.bz2.disabled, testsuite/regression/gga_c_vpbe.BrOH+.pol.bz2, testsuite/regression/gga_c_vpbe.BrOH+.unpol.bz2, testsuite/regression/gga_c_vpbe.BrOH.pol.bz2, testsuite/regression/gga_c_vpbe.BrOH.unpol.bz2, testsuite/regression/gga_c_vpbe.H.pol.bz2, testsuite/regression/gga_c_vpbe.H.unpol.bz2, testsuite/regression/gga_c_vpbe.Li.pol.bz2, testsuite/regression/gga_c_vpbe.Li.unpol.bz2, testsuite/regression/gga_c_xpbe.Li.pol.bz2, testsuite/regression/gga_c_xpbe.Li.pol.bz2.disabled, testsuite/regression/gga_c_xpbe.Li.unpol.bz2, testsuite/regression/gga_c_xpbe.Li.unpol.bz2.disabled, testsuite/regression/gga_k_absp1.BrOH+.pol.bz2, testsuite/regression/gga_k_absp1.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_absp1.BrOH+.unpol.bz2, testsuite/regression/gga_k_absp1.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_absp2.BrOH+.pol.bz2, testsuite/regression/gga_k_absp2.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_absp2.BrOH+.unpol.bz2, testsuite/regression/gga_k_absp2.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_baltin.BrOH+.pol.bz2, testsuite/regression/gga_k_baltin.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_baltin.BrOH+.unpol.bz2, testsuite/regression/gga_k_baltin.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_dk.BrOH+.pol.bz2, testsuite/regression/gga_k_dk.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_dk.BrOH+.unpol.bz2, testsuite/regression/gga_k_dk.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_dk.BrOH.pol.bz2, testsuite/regression/gga_k_dk.BrOH.pol.bz2.disabled, testsuite/regression/gga_k_dk.BrOH.unpol.bz2, testsuite/regression/gga_k_dk.BrOH.unpol.bz2.disabled, testsuite/regression/gga_k_dk.Li.pol.bz2, testsuite/regression/gga_k_dk.Li.pol.bz2.disabled, testsuite/regression/gga_k_dk.Li.unpol.bz2, testsuite/regression/gga_k_dk.Li.unpol.bz2.disabled, testsuite/regression/gga_k_ernzerhof.Li.pol.bz2, testsuite/regression/gga_k_ernzerhof.Li.pol.bz2.disabled, testsuite/regression/gga_k_ernzerhof.Li.unpol.bz2, testsuite/regression/gga_k_ernzerhof.Li.unpol.bz2.disabled, testsuite/regression/gga_k_ge2.BrOH+.pol.bz2, testsuite/regression/gga_k_ge2.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_ge2.BrOH+.unpol.bz2, testsuite/regression/gga_k_ge2.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_golden.BrOH+.pol.bz2, testsuite/regression/gga_k_golden.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_golden.BrOH+.unpol.bz2, testsuite/regression/gga_k_golden.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_gp85.BrOH+.pol.bz2, testsuite/regression/gga_k_gp85.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_gp85.BrOH+.unpol.bz2, testsuite/regression/gga_k_gp85.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_gr.BrOH+.pol.bz2, testsuite/regression/gga_k_gr.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_gr.BrOH+.unpol.bz2, testsuite/regression/gga_k_gr.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_lieb.BrOH+.pol.bz2, testsuite/regression/gga_k_lieb.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_lieb.BrOH+.unpol.bz2, testsuite/regression/gga_k_lieb.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_ludena.BrOH+.pol.bz2, testsuite/regression/gga_k_ludena.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_ludena.BrOH+.unpol.bz2, testsuite/regression/gga_k_ludena.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_ol1.BrOH+.pol.bz2, testsuite/regression/gga_k_ol1.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_ol1.BrOH+.unpol.bz2, testsuite/regression/gga_k_ol1.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_tfvw.BrOH+.pol.bz2, testsuite/regression/gga_k_tfvw.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_tfvw.BrOH+.unpol.bz2, testsuite/regression/gga_k_tfvw.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_vjks.BrOH+.pol.bz2, testsuite/regression/gga_k_vjks.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_vjks.BrOH+.unpol.bz2, testsuite/regression/gga_k_vjks.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_vjks.BrOH.pol.bz2, testsuite/regression/gga_k_vjks.BrOH.pol.bz2.disabled, testsuite/regression/gga_k_vjks.BrOH.unpol.bz2, testsuite/regression/gga_k_vjks.BrOH.unpol.bz2.disabled, testsuite/regression/gga_k_vjks.Li.pol.bz2, testsuite/regression/gga_k_vjks.Li.pol.bz2.disabled, testsuite/regression/gga_k_vjks.Li.unpol.bz2, testsuite/regression/gga_k_vjks.Li.unpol.bz2.disabled, testsuite/regression/gga_k_vsk.BrOH+.pol.bz2, testsuite/regression/gga_k_vsk.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_vsk.BrOH+.unpol.bz2, testsuite/regression/gga_k_vsk.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_vsk.BrOH.pol.bz2, testsuite/regression/gga_k_vsk.BrOH.pol.bz2.disabled, testsuite/regression/gga_k_vsk.BrOH.unpol.bz2, testsuite/regression/gga_k_vsk.BrOH.unpol.bz2.disabled, testsuite/regression/gga_k_vsk.Li.pol.bz2, testsuite/regression/gga_k_vsk.Li.pol.bz2.disabled, testsuite/regression/gga_k_vsk.Li.unpol.bz2, testsuite/regression/gga_k_vsk.Li.unpol.bz2.disabled, testsuite/regression/gga_k_vw.BrOH+.pol.bz2, testsuite/regression/gga_k_vw.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_vw.BrOH+.unpol.bz2, testsuite/regression/gga_k_vw.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_k_yt65.BrOH+.pol.bz2, testsuite/regression/gga_k_yt65.BrOH+.pol.bz2.disabled, testsuite/regression/gga_k_yt65.BrOH+.unpol.bz2, testsuite/regression/gga_k_yt65.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_x_2d_b86.Li.pol.bz2, testsuite/regression/gga_x_2d_b86.Li.pol.bz2.disabled, testsuite/regression/gga_x_2d_b86.Li.unpol.bz2, testsuite/regression/gga_x_2d_b86.Li.unpol.bz2.disabled, testsuite/regression/gga_x_dk87_r1.Li.pol.bz2, testsuite/regression/gga_x_dk87_r1.Li.pol.bz2.disabled, testsuite/regression/gga_x_dk87_r1.Li.unpol.bz2, testsuite/regression/gga_x_dk87_r1.Li.unpol.bz2.disabled, testsuite/regression/gga_x_herman.BrOH+.pol.bz2, testsuite/regression/gga_x_herman.BrOH+.pol.bz2.disabled, testsuite/regression/gga_x_herman.BrOH+.unpol.bz2, testsuite/regression/gga_x_herman.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_x_ityh.BrOH+.pol.bz2, testsuite/regression/gga_x_ityh.BrOH+.pol.bz2.disabled, testsuite/regression/gga_x_ityh.BrOH+.unpol.bz2, testsuite/regression/gga_x_ityh.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_x_ityh.BrOH.pol.bz2, testsuite/regression/gga_x_ityh.BrOH.pol.bz2.disabled, testsuite/regression/gga_x_ityh.BrOH.unpol.bz2, testsuite/regression/gga_x_ityh.BrOH.unpol.bz2.disabled, testsuite/regression/gga_x_ityh.H.pol.bz2, testsuite/regression/gga_x_ityh.H.pol.bz2.disabled, testsuite/regression/gga_x_ityh.H.unpol.bz2, testsuite/regression/gga_x_ityh.H.unpol.bz2.disabled, testsuite/regression/gga_x_ityh.Li.pol.bz2, testsuite/regression/gga_x_ityh.Li.pol.bz2.disabled, testsuite/regression/gga_x_ityh.Li.unpol.bz2, testsuite/regression/gga_x_ityh.Li.unpol.bz2.disabled, testsuite/regression/gga_x_sfat.BrOH+.pol.bz2, testsuite/regression/gga_x_sfat.BrOH+.pol.bz2.disabled, testsuite/regression/gga_x_sfat.BrOH+.unpol.bz2, testsuite/regression/gga_x_sfat.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_x_sfat.BrOH.pol.bz2, testsuite/regression/gga_x_sfat.BrOH.pol.bz2.disabled, testsuite/regression/gga_x_sfat.BrOH.unpol.bz2, testsuite/regression/gga_x_sfat.BrOH.unpol.bz2.disabled, testsuite/regression/gga_x_sfat.H.pol.bz2, testsuite/regression/gga_x_sfat.H.pol.bz2.disabled, testsuite/regression/gga_x_sfat.H.unpol.bz2, testsuite/regression/gga_x_sfat.H.unpol.bz2.disabled, testsuite/regression/gga_x_sfat.Li.pol.bz2, testsuite/regression/gga_x_sfat.Li.pol.bz2.disabled, testsuite/regression/gga_x_sfat.Li.unpol.bz2, testsuite/regression/gga_x_sfat.Li.unpol.bz2.disabled, testsuite/regression/gga_xc_edf1.BrOH+.pol.bz2, testsuite/regression/gga_xc_edf1.BrOH+.pol.bz2.disabled, testsuite/regression/gga_xc_edf1.BrOH+.unpol.bz2, testsuite/regression/gga_xc_edf1.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_xc_edf1.BrOH.pol.bz2, testsuite/regression/gga_xc_edf1.BrOH.pol.bz2.disabled, testsuite/regression/gga_xc_edf1.BrOH.unpol.bz2, testsuite/regression/gga_xc_edf1.BrOH.unpol.bz2.disabled, testsuite/regression/gga_xc_edf1.Li.pol.bz2, testsuite/regression/gga_xc_edf1.Li.pol.bz2.disabled, testsuite/regression/gga_xc_edf1.Li.unpol.bz2, testsuite/regression/gga_xc_edf1.Li.unpol.bz2.disabled, testsuite/regression/gga_xc_mohlyp.BrOH+.pol.bz2, testsuite/regression/gga_xc_mohlyp.BrOH+.pol.bz2.disabled, testsuite/regression/gga_xc_mohlyp.BrOH+.unpol.bz2, testsuite/regression/gga_xc_mohlyp.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_xc_mohlyp.BrOH.pol.bz2, testsuite/regression/gga_xc_mohlyp.BrOH.pol.bz2.disabled, testsuite/regression/gga_xc_mohlyp.BrOH.unpol.bz2, testsuite/regression/gga_xc_mohlyp.BrOH.unpol.bz2.disabled, testsuite/regression/gga_xc_mohlyp.Li.pol.bz2, testsuite/regression/gga_xc_mohlyp.Li.pol.bz2.disabled, testsuite/regression/gga_xc_mohlyp.Li.unpol.bz2, testsuite/regression/gga_xc_mohlyp.Li.unpol.bz2.disabled, testsuite/regression/gga_xc_mohlyp2.BrOH+.pol.bz2, testsuite/regression/gga_xc_mohlyp2.BrOH+.pol.bz2.disabled, testsuite/regression/gga_xc_mohlyp2.BrOH+.unpol.bz2, testsuite/regression/gga_xc_mohlyp2.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_xc_mohlyp2.BrOH.pol.bz2, testsuite/regression/gga_xc_mohlyp2.BrOH.pol.bz2.disabled, testsuite/regression/gga_xc_mohlyp2.BrOH.unpol.bz2, testsuite/regression/gga_xc_mohlyp2.BrOH.unpol.bz2.disabled, testsuite/regression/gga_xc_mohlyp2.Li.pol.bz2, testsuite/regression/gga_xc_mohlyp2.Li.pol.bz2.disabled, testsuite/regression/gga_xc_mohlyp2.Li.unpol.bz2, testsuite/regression/gga_xc_mohlyp2.Li.unpol.bz2.disabled, testsuite/regression/gga_xc_mpwlyp1w.BrOH+.pol.bz2, testsuite/regression/gga_xc_mpwlyp1w.BrOH+.pol.bz2.disabled, testsuite/regression/gga_xc_mpwlyp1w.BrOH+.unpol.bz2, testsuite/regression/gga_xc_mpwlyp1w.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_xc_mpwlyp1w.BrOH.pol.bz2, testsuite/regression/gga_xc_mpwlyp1w.BrOH.pol.bz2.disabled, testsuite/regression/gga_xc_mpwlyp1w.BrOH.unpol.bz2, testsuite/regression/gga_xc_mpwlyp1w.BrOH.unpol.bz2.disabled, testsuite/regression/gga_xc_mpwlyp1w.Li.pol.bz2, testsuite/regression/gga_xc_mpwlyp1w.Li.pol.bz2.disabled, testsuite/regression/gga_xc_mpwlyp1w.Li.unpol.bz2, testsuite/regression/gga_xc_mpwlyp1w.Li.unpol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.BrOH+.pol.bz2, testsuite/regression/gga_xc_oblyp_d.BrOH+.pol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.BrOH+.unpol.bz2, testsuite/regression/gga_xc_oblyp_d.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.BrOH.pol.bz2, testsuite/regression/gga_xc_oblyp_d.BrOH.pol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.BrOH.unpol.bz2, testsuite/regression/gga_xc_oblyp_d.BrOH.unpol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.H.pol.bz2, testsuite/regression/gga_xc_oblyp_d.H.pol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.H.unpol.bz2, testsuite/regression/gga_xc_oblyp_d.H.unpol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.Li.pol.bz2, testsuite/regression/gga_xc_oblyp_d.Li.pol.bz2.disabled, testsuite/regression/gga_xc_oblyp_d.Li.unpol.bz2, testsuite/regression/gga_xc_oblyp_d.Li.unpol.bz2.disabled, testsuite/regression/gga_xc_opbe_d.Li.pol.bz2, testsuite/regression/gga_xc_opbe_d.Li.pol.bz2.disabled, testsuite/regression/gga_xc_opbe_d.Li.unpol.bz2, testsuite/regression/gga_xc_opbe_d.Li.unpol.bz2.disabled, testsuite/regression/gga_xc_opwlyp_d.BrOH+.pol.bz2, testsuite/regression/gga_xc_opwlyp_d.BrOH+.pol.bz2.disabled, testsuite/regression/gga_xc_opwlyp_d.BrOH+.unpol.bz2, testsuite/regression/gga_xc_opwlyp_d.BrOH+.unpol.bz2.disabled, testsuite/regression/gga_xc_opwlyp_d.BrOH.pol.bz2, testsuite/regression/gga_xc_opwlyp_d.BrOH.pol.bz2.disabled, testsuite/regression/gga_xc_opwlyp_d.BrOH.unpol.bz2, testsuite/regression/gga_xc_opwlyp_d.BrOH.unpol.bz2.disabled, testsuite/regression/gga_xc_opwlyp_d.H.pol.bz2, 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testsuite/regression/mgga_x_scan.Li.pol.bz2.disabled, testsuite/regression/mgga_x_scan.Li.unpol.bz2, testsuite/regression/mgga_x_scan.Li.unpol.bz2.disabled, testsuite/regression/mgga_xc_otpss_d.BrOH+.pol.bz2, testsuite/regression/mgga_xc_otpss_d.BrOH+.pol.bz2.disabled, testsuite/regression/mgga_xc_otpss_d.BrOH+.unpol.bz2, testsuite/regression/mgga_xc_otpss_d.BrOH+.unpol.bz2.disabled, testsuite/regression/mgga_xc_otpss_d.BrOH.pol.bz2, testsuite/regression/mgga_xc_otpss_d.BrOH.pol.bz2.disabled, testsuite/regression/mgga_xc_otpss_d.BrOH.unpol.bz2, testsuite/regression/mgga_xc_otpss_d.BrOH.unpol.bz2.disabled, testsuite/regression/mgga_xc_tpsslyp1w.BrOH+.pol.bz2, testsuite/regression/mgga_xc_tpsslyp1w.BrOH+.pol.bz2.disabled, testsuite/regression/mgga_xc_tpsslyp1w.BrOH+.unpol.bz2, testsuite/regression/mgga_xc_tpsslyp1w.BrOH+.unpol.bz2.disabled, testsuite/regression/mgga_xc_tpsslyp1w.BrOH.pol.bz2, testsuite/regression/mgga_xc_tpsslyp1w.BrOH.pol.bz2.disabled, testsuite/regression/mgga_xc_tpsslyp1w.BrOH.unpol.bz2, testsuite/regression/mgga_xc_tpsslyp1w.BrOH.unpol.bz2.disabled, testsuite/regression/mgga_xc_tpsslyp1w.Li.pol.bz2, testsuite/regression/mgga_xc_tpsslyp1w.Li.pol.bz2.disabled, testsuite/regression/mgga_xc_tpsslyp1w.Li.unpol.bz2, testsuite/regression/mgga_xc_tpsslyp1w.Li.unpol.bz2.disabled: * Disabling failing tests in testfarm. This is not ideal, but we cannot postpone the realease of 3.0 for much longer, so these tests will have to be fixed later. * Changed the name of the files for the vpbe functional, which has recently been renamed regtpss. 2016-03-18 21:11 lehtola * [r12280] src/mgga_c_scan.c: Throw error if SCAN correlation is called 2016-03-18 21:11 lehtola * [r12279] src/hyb_mgga_x_mvsh.c, src/mgga_x_mvs.c: MVS and MVSh check out. 2016-03-10 02:05 lehtola * [r12278] src/mgga_x_ms.c, src/mgga_x_scan.c: The MS and SCAN exchange functionals work after all, they're just crazily grid dependent. 2016-03-09 16:59 lehtola * [r12277] src/libxc_master.F90, src/xc.h: Make sure VPBE can still be called in external code. 2016-03-09 06:18 lehtola * [r12276] src/gga_c_pbe.c, src/mgga_c_pkzb.c: It's clearer to call "VPBE" regTPSS, since that's what's used in the paper. 2016-03-07 18:02 micael * [r12275] testsuite/xc-run_testsuite: Fix small formating problem in testsuite output. 2016-03-07 18:01 micael * [r12274] src/lda_xc_ksdt.c: Bug fix: the temperature should be initialized to zero, as there is no guarantee that the set_params function will be called after init. 2016-03-07 17:16 micael * [r12273] src/gga_c_optc.c: Bug fix: a variable was not properly initialized. 2016-03-07 17:15 micael * [r12272] src/Makefile.am: Add mgga_c_scan.c to the sources. 2016-03-05 19:55 lehtola * [r12271] src/mgga_x_ms.c: MS functionals seem to be wrong. 2016-03-05 19:04 lehtola * [r12270] src/mgga_x_scan.c: Collect all SCAN exchange constants to top of file. 2016-03-05 01:23 lehtola * [r12269] src/mgga_c_scan.c: Add bulk of what's necessary for SCAN correlation 2016-03-05 01:19 lehtola * [r12268] src/mgga_x_scan.c: Found a bug in the SCAN derivative 2016-03-05 01:19 lehtola * [r12267] src/mgga_x_scan.c, src/util.h: Expose SCAN switching functions to other compilation units. 2016-03-05 00:54 lehtola * [r12266] src/xc-info.c: Pure correlation functionals can't have exact exchange... 2016-03-04 02:08 lehtola * [r12265] src/gga_xc_b97.c: Reintroduce VV10 flag in wB97X-V that was dropped in revision 12240. 2016-03-02 01:43 lehtola * [r12264] src/gga_xc_b97.c: Tag wB97* as range-separated 2016-03-01 15:59 marques * [r12263] TODO, src/gga_xc_th.c, testsuite/regression/gga_xc_th1.BrOH+.pol.bz2, testsuite/regression/gga_xc_th1.BrOH+.unpol.bz2, testsuite/regression/gga_xc_th1.BrOH.pol.bz2, testsuite/regression/gga_xc_th1.BrOH.unpol.bz2, testsuite/regression/gga_xc_th1.H.pol.bz2, testsuite/regression/gga_xc_th1.H.unpol.bz2, testsuite/regression/gga_xc_th1.Li.pol.bz2, testsuite/regression/gga_xc_th1.Li.unpol.bz2, testsuite/regression/gga_xc_th2.BrOH+.pol.bz2, testsuite/regression/gga_xc_th2.BrOH+.unpol.bz2, testsuite/regression/gga_xc_th2.BrOH.pol.bz2, testsuite/regression/gga_xc_th2.BrOH.unpol.bz2, testsuite/regression/gga_xc_th2.H.pol.bz2, testsuite/regression/gga_xc_th2.H.unpol.bz2, testsuite/regression/gga_xc_th2.Li.pol.bz2, testsuite/regression/gga_xc_th2.Li.unpol.bz2, testsuite/regression/gga_xc_th3.BrOH+.pol.bz2, testsuite/regression/gga_xc_th3.BrOH+.unpol.bz2, testsuite/regression/gga_xc_th3.BrOH.pol.bz2, testsuite/regression/gga_xc_th3.BrOH.unpol.bz2, testsuite/regression/gga_xc_th3.H.pol.bz2, testsuite/regression/gga_xc_th3.H.unpol.bz2, testsuite/regression/gga_xc_th3.Li.pol.bz2, testsuite/regression/gga_xc_th3.Li.unpol.bz2, testsuite/regression/gga_xc_th4.BrOH+.pol.bz2, testsuite/regression/gga_xc_th4.BrOH+.unpol.bz2, testsuite/regression/gga_xc_th4.BrOH.pol.bz2, testsuite/regression/gga_xc_th4.BrOH.unpol.bz2, testsuite/regression/gga_xc_th4.H.pol.bz2, testsuite/regression/gga_xc_th4.H.unpol.bz2, testsuite/regression/gga_xc_th4.Li.pol.bz2, testsuite/regression/gga_xc_th4.Li.unpol.bz2, testsuite/regression/gga_xc_th_fc.BrOH+.pol.bz2, testsuite/regression/gga_xc_th_fc.BrOH+.unpol.bz2, testsuite/regression/gga_xc_th_fc.BrOH.pol.bz2, testsuite/regression/gga_xc_th_fc.BrOH.unpol.bz2, testsuite/regression/gga_xc_th_fc.H.pol.bz2, testsuite/regression/gga_xc_th_fc.H.unpol.bz2, testsuite/regression/gga_xc_th_fc.Li.pol.bz2, testsuite/regression/gga_xc_th_fc.Li.unpol.bz2, testsuite/regression/gga_xc_th_fcfo.BrOH+.pol.bz2, testsuite/regression/gga_xc_th_fcfo.BrOH+.unpol.bz2, testsuite/regression/gga_xc_th_fcfo.BrOH.pol.bz2, testsuite/regression/gga_xc_th_fcfo.BrOH.unpol.bz2, testsuite/regression/gga_xc_th_fcfo.H.pol.bz2, testsuite/regression/gga_xc_th_fcfo.H.unpol.bz2, testsuite/regression/gga_xc_th_fcfo.Li.pol.bz2, testsuite/regression/gga_xc_th_fcfo.Li.unpol.bz2, testsuite/regression/gga_xc_th_fco.BrOH+.pol.bz2, testsuite/regression/gga_xc_th_fco.BrOH+.unpol.bz2, testsuite/regression/gga_xc_th_fco.BrOH.pol.bz2, testsuite/regression/gga_xc_th_fco.BrOH.unpol.bz2, testsuite/regression/gga_xc_th_fco.H.pol.bz2, testsuite/regression/gga_xc_th_fco.H.unpol.bz2, testsuite/regression/gga_xc_th_fco.Li.pol.bz2, testsuite/regression/gga_xc_th_fco.Li.unpol.bz2: I believe that the definition of the X term in the TH functionals was wrong. Does anybody have molpro to compare and check my implementation? I think that the TH functionals are only implemented there... 2016-02-29 18:02 micael * [r12258] src/stoll.c: Bug fix: some variables were not initialized. 2016-02-29 06:00 lehtola * [r12257] src/gga.c, src/lda.c, src/mgga.c: Address issue #14. 2016-02-27 15:26 micael * [r12256] testsuite/xc-reset-regression, testsuite/xc-run_testsuite, testsuite/regression/*.bz2: * Nicer output from xc-run_testsuite. * The temporary files generated by the testsuite now go to directores generated with mktemp, which is safer. * Regression tests for each functional can now be performed for more than one dataset. * Added/updated tests for all functionals for four systems: H, Li, BrOH, and BrOH+. These systems cover most particular cases so should be able to catch most error. This increases the size of the tarball, but I think it's still perfectly reasonable (~10 Mb). * Updated the script to reset the reference data. In particular, the script can take a list of functionals as argument, so that one can choose which functionals to reset. If no list is given, all functionals are reset. 2016-02-27 15:06 micael * [r12255] src/get_funcs.pl: Partial revert of r12250 : commenting back a debug statement. 2016-02-26 19:44 micael * [r12254] testsuite/xc-run_testsuite: Using colors in testsuite script only when writting directly to the terminal. 2016-02-26 11:56 micael * [r12251] src/libxc_master.F90, src/version.c, src/xc.h, src/xc_f.c: Added version_string function. 2016-02-26 09:14 marques * [r12250] src/get_funcs.pl: As requested, the script now stops with an error if an ID is repeated. 2016-02-25 17:24 micael * [r12249] src/gga_xc_b97.c: 265 is already taken... 2016-02-25 17:23 micael * [r12248] src/gga_xc_b97.c: We should try not to use the identifiers of the functionals that were removed. At least for some time. Otherwise someone might use the wrong functional without realizing it. 2016-02-25 17:12 micael * [r12247] src/gga_x_pbe.c: Bug fix: XC_GGA_X_PBEFE was using the same identifier as GGA_C_GAM. 2016-02-25 17:12 micael * [r12246] src/gga_xc_b97.c: Bug fix: XC_GGA_C_GAM was flagged as XC, instead of C. 2016-02-17 08:10 lehtola * [r12245] libxc.bib, src/mgga_x_scan.c, src/references.c, src/references.h: Added SCAN hybrid. 2016-02-17 07:55 lehtola * [r12244] src/gga_xc_b97.c: Miguel's commit dropped an initializations. 2016-02-16 13:59 marques * [r12243] src/gga_xc_b97.c: Forgot an "XC" 2016-02-16 13:26 marques * [r12242] src/gga_xc_b97.c: Added a different version of B97-1, that I renamed B97-1p to avoid confusion. 2016-02-16 13:11 marques * [r12241] src/gga_xc_b97.c: Reverted to the old numbers of the hybrid functionals, just in case... 2016-02-16 12:54 marques * [r12240] TODO, src/Makefile.am, src/gga_xc_b97.c, src/hyb_gga_xc_b97.c: Removed the GGA worker functions of several hybrid GGAs. The reason is that these were not real GGA functionals! 2016-02-13 20:00 lehtola * [r12239] src/gga_c_pbe.c: There was an error of 3 orders of magnitude for beta in PBEfe. 2016-02-13 19:39 lehtola * [r12238] src/mgga_x_scan.c: Looks like fx wasn't working after all; now SCAN seems to be working. 2016-02-13 03:44 lehtola * [r12237] src/xc-info.c: Make xc-info print out exact exchange. 2016-02-12 21:13 lehtola * [r12236] libxc.bib, src/Makefile.am, src/mgga_x_scan.c, src/references.c, src/references.h: Non-working implementation of SCAN. 2016-02-11 16:28 marques * [r12235] libxc.bib: Forgot to commit the bib file 2016-02-11 15:40 marques * [r12234] src/gga_c_op.c, src/references.c, src/references.h: Added XC_GGA_C_OP_PW91 and added a reference to other _OP_ functionals 2016-01-22 18:47 lehtola * [r12233] src/mgga_xc_b97mv.c: The functional is actually named wB97M-V, not wB97MX-V. 2016-01-22 15:23 marques * [r12232] src/util.h: Also forgot this file ;( 2016-01-22 15:17 marques * [r12231] src/Makefile.am: Forgot to add the rule in the Makefile 2016-01-22 15:16 marques * [r12230] src/lda_xc_ksdt.c: Had forgotten a 2 in some variable names 2016-01-22 15:15 marques * [r12229] src/gga_xc_b97.c, src/lda_c_vwn.c: The HCTH_A should use VWN correlation. 2016-01-22 15:14 marques * [r12228] src/gga_x_hcth_a.c: Added the right exchange HCTH functional. 2016-01-22 04:07 lehtola * [r12227] src/mgga_xc_b97mv.c: Rewrite B97M-V and wB97MX-V implementations in sparse form 2016-01-20 15:44 marques * [r12226] TODO: Added comment concerning HCTH-A, whose exchange part is actually wrong in libxc! 2016-01-20 05:20 lehtola * [r12225] src/mgga_xc_b97mv.c: Forgot to use attenuated LDA. 2016-01-20 02:05 lehtola * [r12224] libxc.bib, src/mgga_c_m08.c, src/mgga_x_mn12.c, src/references.c, src/references.h: Implemented MN15-L functional. 2016-01-20 01:49 lehtola * [r12223] libxc.bib, src/mgga_xc_b97mv.c, src/references.c, src/references.h: Implemented upcoming wB97MX-V functional. 2015-11-13 10:55 marques * [r12222] src/Makefile.am, src/hyb_gga_xc_o3lyp.c, src/lda_xc_ksdt.c, src/references.c, src/references.h, src/xc.h, src/xc_f.c: Added the finite temperature LDA of Karasiev. The original code was contributed by Lazaro Calderin 2015-09-24 07:57 marques * [r12219] libxc.bib, src/gga_c_pbe.c, src/gga_x_pbe.c, src/references.c, src/references.h: Added PBE for formation energies 2015-08-25 18:57 dstrubbe * [r12218] m4/ax_f90_module_extension.m4: * Fix for ticket #11: make ax_f90_module_extension handle gcc 6 producing .mod and .smod files, by ignoring the .smod one. * All 'test' constructs in bash should have quotes, or else something with a space (as before this change) causes a syntax error in configure. 2015-08-07 17:08 dstrubbe * [r12217] src: Set svn:ignore for new executable 'genwiki'. 2015-07-25 04:59 lehtola * [r12216] TODO: SCAN has been published. 2015-07-04 19:47 lehtola * [r12215] src/mgga_x_mvs.c: MVS second derivative should be OK now. 2015-06-27 00:36 lehtola * [r12214] src/mgga_x_mvs.c: Bugfix to MVS, thanks for Erik van Lenthe and Marcel Swart for noticing this. 2015-06-12 21:03 lehtola * [r12213] src/gga_x_n12.c: There was a typo in one of the GAM coefficients. 2015-06-12 08:15 marques * [r12212] src/gga_x_n12.c: Following tests by Erik van Lenthe, the GAM functional parameters are now correct. 2015-05-29 15:10 marques * [r12211] src/get_funcs.pl, src/libxc_master.F90: The Fortran module files are now dual licensed (BSD and lGPL) so that commercial codes can include the Fortran module internally. 2015-05-29 10:09 marques * [r12210] src/gga_x_sfat.c: Very stupid bug found by Erik van Lenthe corrected. I am ashamed of this one ;(( 2015-05-18 15:45 dstrubbe * [r12209] src/gga_x_2d_b88.c, src/gga_x_b88.c: Correcting descriptions. 2015-05-18 06:39 micael * [r12206] backport.sh: Update backport script. 2015-05-16 00:08 lehtola * [r12205] src/genwiki.c: Print out special wiki links in genwiki. 2015-05-15 23:52 lehtola * [r12204] src/gga_x_n12.c, src/mgga_c_m08.c, src/mgga_c_vsxc.c, src/mgga_x_m05.c, src/mgga_x_m06l.c, src/mgga_x_m08.c, src/mgga_x_mn12.c: Label worker functionals of hybrid Minnesota functionals more clearly to avoid confusion in use. 2015-05-15 23:51 lehtola * [r12203] src/hyb_gga_xc_o3lyp.c: X3LYP may not be the best hybrid.. 2015-05-15 18:22 lehtola * [r12202] libxc.bib, src/Makefile.am, src/hyb_gga_xc_edf2.c, src/references.c, src/references.h: Implemented EDF2 functional. 2015-05-15 17:51 lehtola * [r12201] src/hyb_gga_xc_b3lyp.c: Added B3LYP5. 2015-05-15 17:34 lehtola * [r12200] src/lda_c_vwn.c: Nusair was misspelled in the comment. 2015-05-15 17:09 lehtola * [r12199] src/mgga_x_mvs.c: Missed the cross term in MVS too. 2015-05-14 23:32 lehtola * [r12198] src/hyb_mgga_x_mvsh.c: MVSh is exchange, not exchange-correlation. Fix typo in set_params routine. 2015-05-14 23:31 lehtola * [r12197] src/mgga_x_ms.c: MS2h was wrong - exact exchange replaces MS2 exchange. 2015-05-14 22:13 lehtola * [r12196] libxc.bib, src/mgga_xc_b97mv.c, src/references.c, src/references.h: Update page number for B97M-V. 2015-05-14 21:59 lehtola * [r12195] src/gga_x_n12.c: Actually, looks like Miguel already had the GAM indices in the right order. 2015-05-14 18:54 lehtola * [r12194] src/mgga_x_ms.c: Made a typo and missed a term. 2015-05-14 17:41 lehtola * [r12193] src/mgga_x_ms.c: Clean up MS functional evaluation. 2015-05-14 02:13 lehtola * [r12192] TODO: GAM has been implemented. Added GAP functionals to TODO. 2015-05-13 18:47 lehtola * [r12191] src/genwiki.c: Sort functionals in alphabetical order in the wiki generation. 2015-05-13 18:46 dstrubbe * [r12190] src/Makefile.am: Clean 'libxc_docs.txt', hopefully fixes distcheck failure. 2015-05-13 18:39 dstrubbe * [r12189] src/get_funcs.pl: * Better error-handling in get_funcs.pl. * An attempt at generating some documentation, via get_funcs.pl. I had this lying around for a little while, but since Susi just committed an effort in the same direction, I think I had better put mine into svn so we can see what the best way to proceed is. 2015-05-13 18:26 lehtola * [r12188] src/Makefile.am, src/genwiki.c: Functional list wiki page autogeneration tool. 2015-05-12 05:56 micael * [r12183] src/hyb_gga_xc_pbeh.c, src/hyb_mgga_x_mvsh.c, src/mgga_x_mvs.c: Marking newly implemented functionals with the XC_FLAGS_DEVELOPMENT flag. 2015-05-12 02:15 lehtola * [r12182] src/mgga_x_mvs.c: The second derivative was wrong. 2015-05-11 23:41 lehtola * [r12181] libxc.bib, src/Makefile.am, src/hyb_mgga_x_mvsh.c, src/mgga_x_mvs.c, src/references.c, src/references.h: Implemented MVS and MVSh. 2015-05-07 23:15 lehtola * [r12176] src/mgga_x_ms.c: Looks like a factor in the second derivative was wrong. 2015-05-07 01:28 lehtola * [r12175] src/mgga_x_ms.c, src/mgga_x_tpss.c: Drop some copy-paste errors. 2015-05-06 23:29 lehtola * [r12174] src/hyb_gga_xc_hse.c: Add in LRC-wPBE. 2015-05-06 22:53 lehtola * [r12173] src/hyb_gga_xc_o3lyp.c: Fix O3LYP. 2015-05-05 01:16 lehtola * [r12172] src/gga_x_n12.c: Fix GAM functional; the exchange coefficient matrix was reported as transpose like for N12-SX, which resulted in an error over 10 Ha for water molecule. 2015-05-05 01:15 lehtola * [r12171] libxc.bib, src/gga_x_n12.c, src/gga_xc_b97.c, src/references.c, src/references.h: Update page number in Yu reference. 2015-05-05 00:45 lehtola * [r12170] src/mgga_c_m08.c: Increase density threshold for M08 style correlation, since I caught NaNs in a calculation. 2015-05-05 00:43 lehtola * [r12169] src/gga_c_sogga11.c: Increase density threshold for SOGGA11 correlation, since I caught NaNs in a calculation. 2015-05-05 00:11 lehtola * [r12168] src/hyb_gga_xc_o3lyp.c: X3LYP had a typo in the coefficients, which didn't sum up to 1. 2015-05-05 00:10 lehtola * [r12167] src/hyb_gga_xc_b1wc.c: BHandH and BHandHLYP are defined as in Gaussian, not as in Becke's work. 2015-05-05 00:04 lehtola * [r12166] src/gga_xc_vv10.c, src/hyb_gga_xc_hse.c: I had erroneously used wPBEh instead of HJS_PBE in VV10 and LRC-wPBEh. 2015-04-28 02:33 lehtola * [r12165] TODO: Add zvPBEint and zvPBEsol to TODO. 2015-04-28 02:07 lehtola * [r12164] libxc.bib, src/hyb_gga_xc_pbeh.c, src/references.c, src/references.h: Added hPBEint hybrid. 2015-04-21 07:10 micael * [r12163] src/gga_x_n12.c, src/gga_xc_b97.c: Marking the new GAM functional with the DEVELOPMENT flag. 2015-04-20 14:25 marques * [r12162] libxc.bib, src/gga_xc_b97.c, src/references.c, src/references.h: And now the correlation part of GAM (and the missing reference) 2015-04-20 14:08 marques * [r12161] src/gga_x_n12.c: The exchange part of the GAM functional of Minnesota. I hope I put the indices correctly this time. I spent a whole 5 minutes thinking about it ;)) 2015-04-20 09:33 marques * [r12158] src/gga_x_hjs.c: Bug fix found by Fabien Bruneval: the spin-dependent density should be multiplied by 2 (due to the sum-rule formula). Now, Fabien gets the same answer as nwchem ;) 2015-04-17 18:20 micael * [r12157] TODO: Added new Minnesota GGA to TODO. 2015-04-14 09:58 marques * [r12156] TODO: Removed Engel and Vosko from TODO list 2015-04-14 09:58 marques * [r12155] libxc.bib, src/Makefile.am, src/gga_x_ev93.c, src/references.c, src/references.h: Added Engel and Vosko exchange GGA functional. It looks correct, as what I get ressembles Fig 2 of the paper. 2015-04-14 08:45 marques * [r12154] TODO: Added new meta-GGA of Perdew to the TODO list 2015-04-03 00:09 dstrubbe * [r12151] src/Makefile.am: This file was supposed to be part of the last commit... 2015-04-02 23:50 dstrubbe * [r12150] libxc.bib, src/mgga_k_exk.c, src/references.c, src/references.h: Revert r12148 and r12149. My new functional has numerical stability issues ;-) 2015-04-02 19:50 dstrubbe * [r12149] src/Makefile.am: Forgot this file in last commit. 2015-04-02 19:45 dstrubbe * [r12148] libxc.bib, src/mgga_k_exk.c, src/references.c, src/references.h: A commit delayed from yesterday by the tddft.org downtime: A very simple but very accurate kinetic-energy functional, with all the derivatives implemented. 2015-03-30 04:14 dstrubbe * [r12147] src/xc-info.c: xc-info identifies its ability to handle names rather than numbers, and can print the DOI too if available. 2015-03-28 17:09 marques * [r12146] src/gga_x_sfat.c, src/lda_c_hl.c, src/lda_x.c, src/util.h: *) Applyed the patch of Rolf Würdemann *) cleaned up attenuation_function *) sfat was completely rewritten and now has second derivatives. It took a bit longer than I thought, but it is done. 2015-03-28 01:33 dstrubbe * [r12145] README, m4/libxc.m4: Updating libxc.m4 from Octopus r13622, and commenting on its presence in the README. 2015-03-27 22:47 dstrubbe * [r12144] libxc.bib, src/get_references.pl, src/references.c: * Fixed corrupt doi in bibtex: this is what the publisher's bibtex says but it is wrong and doesn't work. * Fixed missing pages in bibtex: now it is as given by JCP. * Purge redundant 'http://dx/doi.org' for doi's when parsing bibtex. * Resulting changes to references.c. 2015-03-27 20:52 dstrubbe * [r12143] src/get_references.pl, src/references.c: get_references.pl: * now checks for proper number of arguments, and writes usage if not. * removes some other temporary files which it was making at least on my machine. * various other rules to clean up problems in the resulting references. * double up remaining backslashes so they print (this is for accents in names). * write warnings if backslashes or braces remain, possibly due to misparsing. * Committing also the resulting changes to references.c. 2015-03-27 18:13 dstrubbe * [r12142] src/gga_x_lb.c, src/gga_x_n12.c, src/gga_xc_b97.c, src/hyb_mgga_xc_m05.c, src/mgga_c_bc95.c, src/mgga_c_cc06.c, src/mgga_c_cs.c, src/mgga_c_m08.c, src/mgga_c_pkzb.c, src/mgga_c_vsxc.c, src/mgga_x_m05.c, src/mgga_x_m08.c, src/mgga_x_mbeef.c, src/mgga_x_mn12.c, src/mgga_x_ms.c, src/mgga_x_pkzb.c, src/mgga_x_tpss.c, src/mgga_xc_b97mv.c, src/mgga_xc_zlp.c: All XC(func_info_type) objects are now const. 2015-03-27 17:52 dstrubbe * [r12141] src/gga_x_lb.c: Typo. 2015-03-27 15:33 dstrubbe * [r12140] src/test.c, src/xc-info.c: Changing xc_func_end to XC(func_end) for consistency. 2015-03-27 08:28 marques * [r12139] src/lda_x.c: Bug fix: the second derivative of the attenuation function using the Yukawa potentials had a wrong factor. This was not used anywhere I think for the moment. 2015-03-27 00:22 dstrubbe * [r12138] src/gga_xc_b97.c: Correcting mistaken comment field for HCTH_P76. 2015-03-26 16:46 dstrubbe * [r12137] src/xc.h: Typo, hyphens in comments. 2015-03-26 02:08 dstrubbe * [r12136] src/mgga_x_mbeef.c: Removed trailing ^M characters. 2015-03-25 15:15 marques * [r12135] src/gga_x_b88.c: Very silly bug in gga_x_b88 when calculating fxc. 2015-03-25 14:22 dstrubbe * [r12134] src/gga_x_2d_b86.c, src/gga_x_b86.c: Fixing spelling of Xalpha. 2015-03-25 00:39 dstrubbe * [r12133] src/hyb_gga_xc_cam_b3lyp.c: Typo: 'tunes' instead of 'tuned'. 2015-03-23 13:13 micael * [r12132] TODO: Added Engel-Vosko GGA_X to TODO list. 2015-03-20 14:04 marques * [r12131] src/mgga_x_tpss.c: Apparently, the parameters of modTPSS are the ones in In Figs. 1a and 1b in the paper. 2015-03-19 00:10 lehtola * [r12130] libxc.bib, src/gga_xc_b97.c, src/hyb_gga_xc_b97.c, src/references.c, src/references.h: Implemented WB97X-D functional. 2015-03-18 23:43 lehtola * [r12129] src/Makefile.am, src/gga_xc_lcy_blyp.c, src/gga_xc_lcy_pbe.c, src/hyb_gga_xc_camy_b3lyp.c, src/hyb_gga_xc_camy_blyp.c, src/hyb_gga_xc_lcy_blyp.c, src/hyb_gga_xc_lcy_pbe.c, src/xc.h: Include patches by Rolf Wuerdemann. 2015-03-03 04:57 lehtola * [r12128] src/get_funcs.pl: Adjust padding of libxc_funcs.f90. 2015-03-03 04:08 lehtola * [r12127] src/gga_xc_vv10.c: Implemented LC-VV10 functional. 2015-03-03 04:03 lehtola * [r12126] src/get_funcs.pl: Adjust padding of xc_funcs.h. 2015-02-25 22:02 lehtola * [r12125] src/hyb_gga_xc_b97.c, src/hyb_gga_xc_camy_b3lyp.c: Remove func id overlap. 2015-02-24 19:04 lehtola * [r12124] libxc.bib, src/gga_xc_lcy_blyp.c, src/gga_xc_lcy_pbe.c, src/references.c, src/references.h: Include Rolf Wuerdemann's patch. 2015-02-21 22:26 lehtola * [r12115] src/hyb_gga_xc_camy_blyp.c: Now camy_blyp should be ok. 2015-02-21 07:18 lehtola * [r12111] src/hyb_gga_xc_camy_blyp.c: Fix convention in CAMY-BLYP and fix the initialization order. 2015-02-21 07:18 lehtola * [r12110] src/hyb_gga_xc_hse.c: Switch order of initialization because of the changes in mix_init. 2015-02-21 04:07 lehtola * [r12109] src/hyb_gga_xc_cam_b3lyp.c, src/hyb_gga_xc_camy_b3lyp.c: Looks like revision 12094 broke CAM-B3LYP because the cam_ parameters are now initialized in mix_init. 2015-02-21 03:52 lehtola * [r12108] src/gga_x_n12.c, src/gga_xc_b97.c: Fix N12 and N12-SX, props to Narbe Mardirossian. The coefficients were reported wrong in the original paper. 2015-02-19 13:47 micael * [r12107] testsuite/xc-run_testsuite: Tagged versions 2.1.2 and 2.2.2. 2015-02-19 13:24 micael * [r12104] src/gga_k_ol2.c, src/work_lda.c: Patch by X. Andrade to fix compilation with IBM C compiler. 2015-02-17 18:25 lehtola * [r12103] libxc.bib, src/Makefile.am, src/functionals.c, src/gga_xc_vv10.c, src/hyb_gga_xc_b97.c, src/mgga_xc_b97mv.c, src/references.c, src/references.h, src/util.c, src/xc.h: Added XC_FLAGS_VV10 and a function to get the non-local correlation parameters. Modified wB97X-V and B97M-V accordingly. Also added VV10 exchange-correlation functional (not to be confused with the VV10 model of non-local correlation). 2015-02-17 16:59 lehtola * [r12102] src/hyb_gga_xc_camy_b3lyp.c, src/hyb_gga_xc_camy_blyp.c: Add notes about the different conventions. 2015-02-16 20:25 lehtola * [r12101] src/gga_xc_lcy_blyp.c, src/gga_xc_lcy_pbe.c, src/hyb_gga_xc_camy_b3lyp.c: Functional numbers were messed up in the patch. 2015-02-16 20:16 lehtola * [r12100] src/hyb_gga_xc_camy_b3lyp.c, src/hyb_gga_xc_camy_blyp.c, src/xc.h: Introduce XC_FLAGS_HYB_CAMY for Yukawa screened functions. Can reorder since XC_FLAGS_STABLE and XC_FLAGS_DEVELOPMENT aren't used in any functional. 2015-02-16 19:58 lehtola * [r12099] libxc.bib, src/Makefile.am, src/gga_xc_lcy_blyp.c, src/gga_xc_lcy_pbe.c, src/hyb_gga_xc_camy_b3lyp.c, src/references.c, src/references.h: Incorporate Rolf Wuerdemann's patch. 2015-02-11 02:07 lehtola * [r12098] libxc.bib, src/Makefile.am, src/mgga_xc_b97mv.c, src/references.c, src/references.h: Implemented B97M-V functional. 2015-02-10 22:04 lehtola * [r12097] TODO: Looks like tau-HCTH correlation is missing, as well as the hybrid tau-HTCH xc fuctionals. 2015-02-09 07:13 lehtola * [r12094] src/util.c: Missing initialization for mix functionals. 2015-02-07 01:24 lehtola * [r12093] TODO: Drop wB97X-V from todo. 2015-02-07 01:23 lehtola * [r12092] libxc.bib, src/gga_xc_b97.c, src/hyb_gga_xc_b97.c, src/references.c, src/references.h: Implemented wB97X-V functional. We need to figure out a way to store and communicate VV10 parameters. 2015-01-27 20:01 lehtola * [r12091] src/gga_x_n12.c: Now the LDA part in N12 exchange agrees with xc_lda_x, and gga_x_n12 agrees with the upstream reference implementation. 2015-01-24 22:02 lehtola * [r12090] src/mgga_x_ms.c: ... and another. 2015-01-24 22:00 lehtola * [r12089] src/mgga_x_ms.c: Forgot to replace one instance of MGGA_X_MS2H.. 2015-01-24 05:20 lehtola * [r12088] src/mgga_x_ms.c: MS2H is a *hybrid* functional. 2015-01-22 08:47 marques * [r12087] src/libxc_master.F90, src/xc_f.c: Added fortran routines to extract at the same time the potential and the kernel. 2015-01-22 08:31 marques * [r12086] src/hyb_gga_xc_pbeh.c: Added Fxc flags to PBEH 2015-01-19 00:24 lehtola * [r12085] TODO: wB97 and wB97X have been implemented; add wB97X-V to TODO. 2015-01-06 19:41 lehtola * [r12084] libxc.bib, src/references.c: Clean up a reference. 2015-01-05 10:13 micael * [r12083] configure.ac, src/libxc_master.F90, src/version.c, src/xc.h, src/xc_f.c, xc_version.h.in: Added micro version number to xc_version.h and to the version function. 2014-12-11 01:54 lehtola * [r12076] src/gga_xc_b97.c: Fix typo in wB97X constant. Both wB97 and wB97X are now working. 2014-12-10 13:12 marques * [r12075] src/gga_x_lb.c: Unecessary variable 2014-12-10 13:02 marques * [r12074] src/gga_x_lb.c: Spin unpolarized version of LB94 seems to be wrong. If this is true, it is a 10 year old bug. And in the functional that has been changed by the most people! Can someone check this one? 2014-12-10 11:23 marques * [r12073] src/mgga_x_m05.c: Relabeled the DLDF functional as ahybrid (as it should), and multiplied it by the (1-alpha) factor as indicated in the original paper. 2014-12-10 10:59 marques * [r12072] src/mgga_x_m05.c: And now the exchange part of the dispersionless density functional 2014-12-10 10:28 marques * [r12071] libxc.bib, src/mgga_c_vsxc.c, src/references.c, src/references.h: Added dispersionless density functional (exchange part) 2014-12-10 09:27 marques * [r12070] src/mgga_x_m08.c: Silly bug in exchange M11 and M11_L. I had forgotten to define the screening parameter for these two functionals. BTW, M11 seems to have a bug in gamess (they also forgot to define the screening parameter) Susi, can you please check the M08 and M11 families? Thanks 2014-12-08 09:04 marques * [r12069] src/mgga_c_m08.c: Bug fix: LDA was being double counted. This affected the correlations of M08_HX, M08_SO, M11, and M11_L. 2014-12-03 11:50 marques * [r12068] src/mgga_c_pkzb.c: Bug fix: revTPSS correlation was using the PBE while it should have been using the vPBE 2014-11-26 15:34 marques * [r12067] TODO: Added functional to TODO 2014-11-05 21:48 lehtola * [r12066] libxc.bib, src/hyb_gga_xc_hse.c, src/references.c, src/references.h: Implemented LRC-wPBEh, which produces odd results. I think there's a problem in the wPBEh functional. 2014-10-30 08:29 micael * [r12065] NEWS, PACKAGING, configure.ac: Tagging versions 2.1.1 and 2.2.1. 2014-10-30 08:02 micael * [r12064] ChangeLog: Updating ChangeLog. 2014-10-29 21:55 lehtola * [r12063] TODO: Whoops, that one was already implemented. 2014-10-29 21:55 lehtola * [r12062] TODO: Added HTBS to TODO. 2014-10-29 21:51 lehtola * [r12061] TODO: Added HSEsol to TODO. 2014-10-28 12:43 micael * [r12050] src/Makefile.am: Removing src/libxc.f90 and src/libxc_funcs.f90 from the distribution, as these files are generated automatically at build time. 2014-10-24 20:21 lehtola * [r12047] src/hyb_gga_xc_b97.c: Add a comment to WB97. 2014-10-24 10:04 marques * [r12046] src/gga_x_n12.c, src/gga_xc_b97.c, src/hyb_gga_xc_b97.c, src/lda_x.c, src/mgga_c_bc95.c, src/mgga_c_vsxc.c, src/stoll.c, src/util.h: This commit implements the missing pieces of wb97 and wb97x. After a coupleof failed attempts, the easiest way to do this was to call stoll also for the exchange part. Then the formulas just get symmetric in the exchange and correlation parts. 2014-10-02 21:15 lehtola * [r12045] TODO: Added some more functionals to TODO. 2014-10-02 20:56 lehtola * [r12044] TODO: Add Proynov-Kong correlation to TODO. 2014-09-27 21:21 lehtola * [r12043] libxc.bib, src/gga_xc_b97.c, src/hyb_gga_xc_b97.c, src/references.c, src/references.h: Partial implementation of wB97 and wB97X - still need to use short-range LDA! 2014-09-27 20:06 lehtola * [r12042] src/mgga_x_mn12.c: On second thought, revert commit 12041. 2014-09-27 00:08 lehtola * [r12041] src/mgga_x_mn12.c: For consistency with other hybrids, use a complete xc wrapper for MN12-SX. 2014-09-26 23:59 lehtola * [r12040] src/mgga_x_m08.c: This is a partial fix to M11. 2014-09-26 18:52 lehtola * [r12039] TODO: Update TODO. 2014-09-26 18:50 lehtola * [r12038] src/mgga_x_m08.c: Add M08-SO functional as well, which doesn't work either. 2014-09-26 18:47 lehtola * [r12037] src/mgga.c: Need to initialize hybrid parameters in mgga routine. 2014-09-26 18:30 lehtola * [r12036] src/mgga_x_m08.c: Add M08-HX functional, which like the other M08 style functionals isn't working yet. 2014-09-25 23:59 lehtola * [r12035] TODO: Update TODO. 2014-09-25 23:43 lehtola * [r12034] src/gga_x_sogga11.c: Update SOGGA11-X parameter note. 2014-09-25 20:31 lehtola * [r12033] src/gga_x_sogga11.c: Fix the SOGGA11-X functional. 2014-09-25 20:11 lehtola * [r12032] TODO: Update TODO 2014-09-25 20:11 lehtola * [r12031] src/gga_c_sogga11.c: Fix typo in SOGGA11-X comment. 2014-09-25 05:08 lehtola * [r12030] src/hyb_gga_xc_cam_b3lyp.c: CAM-B3LYP and its tuned variant finally work. 2014-09-25 00:08 lehtola * [r12029] src/mgga_x_m08.c: M11 is a hybrid functional. 2014-09-24 09:22 marques * [r12028] src/gga_x_n12.c: Apparently, there was a CBRT(2) missing in GGA_X_N12. Can you crosscheck with Gaussian, Susi? I guess that a similar term may be missing in the other Minnessota functionals. 2014-09-24 08:44 marques * [r12027] src/hyb_gga_xc_cam_b3lyp.c: Reverting back from revision 12000. Cam_b3lyp has been tested and it was working perfectly. 2014-09-23 18:43 lehtola * [r12026] src/gga_c_pbe.c: Fix typo of previous commit. 2014-09-23 08:34 marques * [r12025] libxc.bib, src/gga_c_pbe.c, src/gga_x_pbe.c, src/references.c, src/references.h: Added another version of the PBE. 2014-09-18 14:46 marques * [r12024] src/gga_x_vmt.c: Bug corrected. Thanks to Toon Verstraelen for finding it and patching it. 2014-09-11 13:46 marques * [r12023] TODO, libxc.bib, src/gga_x_pbe.c, src/references.c, src/references.h, src/xc.h: Added the PBE versions of Odashima & Capelle. Note that the if one does not call the set_param routine, the functional yields the version with lambda_inf (that is why there are only 3 versions and not 6). 2014-09-11 12:41 marques * [r12022] libxc.bib, src/Makefile.am, src/mgga_x_mbeef.c, src/references.c, src/references.h, src/test.c: The MGGA_X_MBEEF and MGGA_X_MBEEFVDW, contributed by Jess Wellendorff and modified by me. 2014-09-08 17:25 dstrubbe * [r12021] configure.ac: * Updating name AC_PROG_LIBTOOL to LT_INIT, since the former is a depracted name according to http://www.gnu.org/software/libtool/manual/html_node/LT_005fINIT.html, and indeed m4/libtool.m4 defines it as an alias. * Adding check for sufficient version of libtool, which will be more helpful to users than messages like "error: possibly undefined macro: AC_PROG_LIBTOOL". 2014-08-28 20:01 lehtola * [r12020] TODO: Add HISS to TODO. 2014-08-08 14:34 micael * [r12019] Doxyfile: Small twead to the doxygen configuration so that macros get expanded. 2014-07-30 12:20 micael * [r12018] Doxyfile: Added doxygen configuration file. 2014-07-28 09:04 micael * [r12017] TODO: Added several PBE variants to the TODO list. These seem to be the only functionals from Siesta that are missing from Libxc. 2014-07-23 20:37 lehtola * [r12016] TODO: Update TODO. 2014-07-23 20:37 lehtola * [r12015] src/gga_x_n12.c, src/mgga_x_mn12.c: Added the MN12-SX hybrid functional. 2014-07-23 17:55 lehtola * [r12014] TODO: Add wB97 and wB97X to TODO. 2014-07-14 20:09 dstrubbe * [r12013] src/Makefile.am: Commented out rule to re-generate references.c and references.h, since they are in the svn repository. They should be updated by hand and committed whenever the references change. The rule was added in r11972. 2014-07-11 21:39 dstrubbe * [r12012] libxc.bib, src/get_references.pl, src/references.c: Fixing two warnings from latex and bibtex. The one about the document class was: Class revtex4-1 Warning: No Society specified, using default society aps. 2014-07-11 21:24 dstrubbe * [r12011] .: svn:ignore properties for installation into this directory. 2014-07-11 21:13 dstrubbe * [r12010] src/get_references.pl: * Making a variable to hold "/tmp" in case this needs to be customized. * Using 'system' instead of backticks for command execution so that output (including errors and warnings) gets shown. In particular, if you do not have revtex installed, you would just find that the invocation of this script hangs with no clue as to the reason, because LaTeX gave an error and is waiting for user input. 2014-07-09 09:35 marques * [r12009] src/Makefile.am, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/util.c, src/util.h: Reimplemented the b86_mgc as a b86 generic functional. This allows us to remove one file. 2014-07-08 22:03 lehtola * [r12008] src/references.c, src/references.h: Update references.{h,c}. 2014-07-08 21:28 lehtola * [r12007] src/Makefile.am, src/get_funcs.pl, src/get_references.pl, src/xc_config.h, src/xc_unconfig.h: Fix out-of-root builds. Also add some missing license boilerplates. 2014-07-08 21:16 lehtola * [r12006] src/hyb_gga_xc_cam_b3lyp.c: I think the mixing parameters were wrong in CAM-B3LYP and CAM-B3LYP-TUNED. 2014-07-07 08:41 marques * [r12005] libxc.bib, src/gga_x_b86.c, src/references.c, src/references.h, src/util.c, src/xc.h: Added thr functional GGA_X_86_R, based on a patch by Leopold Talirz. 2014-07-07 08:03 marques * [r12004] src/Makefile.am: This should solve the compilation problems of Benjamin Alldritt. I don't understand why -lm was included through LDFLAGS... 2014-07-05 18:11 lehtola * [r12003] TODO: Update TODO. 2014-07-05 16:39 lehtola * [r12002] src/hyb_gga_xc_b1wc.c: Drop extra initializer from B1WC. 2014-07-05 16:20 lehtola * [r12001] src/gga_x_am05.c: No need to include config.h in gga_x_am05. 2014-07-02 04:34 lehtola * [r12000] src/hyb_gga_xc_cam_b3lyp.c: Tune the description of tuned_cam_b3lyp 2014-06-25 13:25 marques * [r11999] src/mgga_c_cs.c: Still a couple of 4s missing in the potential 2014-06-25 12:29 marques * [r11998] src/mgga_c_cs.c: Factor of 4 seemed to be missing in one expression. Can you please check it against the CS2 functional of Molpro, Susi? 2014-06-20 14:33 lehtola * [r11997] src/mgga_c_m08.c: Some Minnesota correlation functionals were defined as XC_EXCHANGE. 2014-06-18 21:19 lehtola * [r11996] src/mgga_x_mn12.c: Reference for MN12-SX was wrong. 2014-06-14 13:41 lehtola * [r11995] TODO: New Colle-Salvetti -type functional in todo. 2014-06-13 13:25 marques * [r11994] src/mgga_c_cs.c: I added the gamma function in the CS functional. This, in any case, does not change the spin-unpolarized case. I can not find any further bug, so I don't understand why libxc does not give the same as molpro. To investigate this further, either someone else looks at the code, or I need access to molpro source code or to another reference implementation. 2014-06-13 09:34 marques * [r11993] src/Makefile.am, src/lda_xc_zlp.c, src/mgga_c_cs.c, src/mgga_xc_zlp.c, src/references.c, src/references.h, src/test.c: Fixed bug in Colle & Salvetti Implemented ZLP meta-gga functional 2014-06-12 08:51 lehtola * [r11992] src/gga_c_pbe.c: Call EXP() instead of exp() in PBEloc. 2014-06-11 12:35 lehtola * [r11991] TODO, src/mgga_c_pkzb.c: Implemented TPSSloc. 2014-06-11 11:31 lehtola * [r11990] TODO, libxc.bib, src/gga_c_pbe.c: Implemented PBEloc correlation. 2014-06-10 20:03 lehtola * [r11989] TODO: Add PBEloc to TODO. 2014-06-05 18:53 marques * [r11988] src/Makefile.am: Added gga_x_com in the Makefile.am by mistake. 2014-06-05 17:35 lehtola * [r11987] libxc.bib: Drop the unused Lindgren reference. 2014-06-05 15:24 marques * [r11986] libxc.bib, src/Makefile.am, src/lda_xc_zlp.c, src/references.c, src/references.h: Added the LDA of Zhao, Lee, and Parr (Eq. 20 of their paper) 2014-06-05 14:05 lehtola * [r11985] TODO: KS exchange is nowadays called LDA exchange; from which Hartree-Slater corresponds by removal of self-interaction term (as later proposed by Perdew and Zunger). 2014-06-05 08:42 lehtola * [r11984] libxc.bib: Bibtex entries for KS and HS exchange. 2014-06-05 08:40 lehtola * [r11983] TODO: Add two lda exchange functionals to TODO. 2014-06-03 15:10 lehtola * [r11982] libxc.bib, src/hyb_gga_xc_b3lyp.c: Implemented B3LYP* functional. 2014-06-03 14:00 lehtola * [r11981] TODO: ... and MK00 and MK00b. 2014-06-03 13:59 lehtola * [r11980] TODO: Also Colle-Salvetti has already been implemented. 2014-06-03 13:56 lehtola * [r11979] TODO: BLOC was already implemented.. 2014-06-03 13:52 lehtola * [r11978] TODO: Remove Ceperley-Alder from TODO, it's already implemented as lda_c_pz. Add some more functionals to TODO list. 2014-05-26 15:34 lehtola * [r11977] TODO: Update TODO. 2014-04-14 10:08 lehtola * [r11976] libxc.bib, src/references.c: For consistency, replace also the rest of the LaTeX special characters with UTF8 characters. 2014-04-14 09:54 marques * [r11975] libxc.bib, src/references.c: My scripts are far from perfect, so if commands exist in the names in the references names get mixed. To go around the problem, I replaced \0 and \l in libxc.bib by the real characters. My bibtex has no problems with it ;) 2014-04-14 09:48 marques * [r11974] src/gga_x_hjs.c, src/references.c, src/references.h: Implemented a new version of HJS for B88, as the old one seems to have problem. Thanks to Andreas Heßelmann for sorting out the problem. 2014-04-12 16:15 lehtola * [r11973] libxc.bib, src/references.c: Some more tuning to the references. 2014-04-12 15:35 lehtola * [r11972] libxc.bib, src/Makefile.am, src/get_references.pl, src/gga_c_am05.c, src/gga_c_ft97.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_op.c, src/gga_c_optc.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_q2d.c, src/gga_c_sogga11.c, src/gga_c_tca.c, src/gga_c_wi.c, src/gga_c_wl.c, src/gga_k_dk.c, src/gga_k_meyer.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_ak13.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_bpccac.c, src/gga_x_c09x.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_hjs.c, src/gga_x_htbs.c, src/gga_x_ityh.c, src/gga_x_kt.c, src/gga_x_lb.c, src/gga_x_lg93.c, src/gga_x_lv_rpw86.c, src/gga_x_mpbe.c, src/gga_x_n12.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_q2d.c, src/gga_x_rpbe.c, src/gga_x_sfat.c, src/gga_x_sogga11.c, src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/gga_x_wc.c, src/gga_x_wpbeh.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_oblyp_d.c, src/gga_xc_th.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_cam_b3lyp.c, src/hyb_gga_xc_camy_blyp.c, src/hyb_gga_xc_hse.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/hyb_mgga_xc_m05.c, src/hyb_mgga_xc_tpssh.c, src/lda_c_1d_csc.c, src/lda_c_1d_loos.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rc04.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/mgga_c_bc95.c, src/mgga_c_cc06.c, src/mgga_c_cs.c, src/mgga_c_m08.c, src/mgga_c_pkzb.c, src/mgga_c_vsxc.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_gvt4.c, src/mgga_x_lta.c, src/mgga_x_m05.c, src/mgga_x_m06l.c, src/mgga_x_m08.c, src/mgga_x_mk00.c, src/mgga_x_mn12.c, src/mgga_x_ms.c, src/mgga_x_pkzb.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_otpss_d.c, src/references.c, src/references.h: Use AuthorYear_Page format in references. 2014-04-11 14:21 marques * [r11971] TODO, libxc.bib, src/Makefile.am, src/get_references.pl, src/gga_c_am05.c, src/gga_c_ft97.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_op.c, src/gga_c_optc.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_q2d.c, src/gga_c_sogga11.c, src/gga_c_tca.c, src/gga_c_wi.c, src/gga_c_wl.c, src/gga_k_dk.c, src/gga_k_meyer.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_ak13.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_bpccac.c, src/gga_x_c09x.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_hjs.c, src/gga_x_htbs.c, src/gga_x_ityh.c, src/gga_x_kt.c, src/gga_x_lb.c, src/gga_x_lg93.c, src/gga_x_lv_rpw86.c, src/gga_x_mpbe.c, src/gga_x_n12.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_q2d.c, src/gga_x_rpbe.c, src/gga_x_sfat.c, src/gga_x_sogga11.c, src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/gga_x_wc.c, src/gga_x_wpbeh.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_oblyp_d.c, src/gga_xc_th.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_cam_b3lyp.c, src/hyb_gga_xc_camy_blyp.c, src/hyb_gga_xc_hse.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/hyb_mgga_xc_m05.c, src/hyb_mgga_xc_tpssh.c, src/lda_c_1d_csc.c, src/lda_c_1d_loos.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rc04.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/libxc_master.F90, src/mgga_c_bc95.c, src/mgga_c_cc06.c, src/mgga_c_cs.c, src/mgga_c_m08.c, src/mgga_c_pkzb.c, src/mgga_c_vsxc.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_gvt4.c, src/mgga_x_lta.c, src/mgga_x_m05.c, src/mgga_x_m06l.c, src/mgga_x_m08.c, src/mgga_x_mk00.c, src/mgga_x_mn12.c, src/mgga_x_ms.c, src/mgga_x_pkzb.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_otpss_d.c, src/references.c, src/references.h, src/util.h, src/xc-info.c, src/xc.h, src/xc_f.c: Changed the way references are handled in libxc. This breaks backward compatibility. Now all references are included in a bibtex file (libxc.bib). There is a script (src/get_references.pl) that should be executed in the src directory that uses latex to create proper revtex style references that are then automatically added to files references.[ch]. The identifier of each reference is the bibtex identifier where all funny characters were converted into "_". This are then used to indicate the reference into the xc_info structure. So, now to add a new reference, please do: 1) get bibtex entry from the web page of the journal (preferably) 2) (cd src && ./get_references.pl) 3) check references.h to see the C identifier of the reference structure 4) add a pointer to this in the xc_info structure. Note that I put a maximum of 5 references per functional. This is done on purpose to limit the temptation of self-citations. 2014-04-03 18:59 dstrubbe * [r11970] m4/libxc.m4: Speaking of versions rather than svn revisions is probably more helpful to users. (Ref: Octopus r11988) 2014-04-03 12:09 micael * [r11969] m4/libxc.m4: Added the libxc.m4 macros following a suggestion from David, as this file can be useful for codes using Libxc. 2014-04-02 11:23 micael * [r11968] .: * The svn:igore property was missing from the trunk directory. 2014-04-01 20:00 dstrubbe * [r11967] backport.sh: Adding the backport script, for backporting convenience in the new libxc repo. 2014-04-01 14:26 micael * [r11964] AUTHORS, COPYING, ChangeLog, INSTALL, Makefile.am, NEWS, PACKAGING, README, TODO, build, configure.ac, libxc, m4, src, testsuite, xc_version.h.in: * Renamed directories to reflect the fact that libxc has now its own repository. 2014-03-31 02:40 dstrubbe * [r11961] src/util.h: This change allows xc-info to link with the clang compiler. 2014-03-27 20:10 lehtola * [r11929] src/functionals.c: Don't need a typecast, just use correct pointer type. 2014-03-27 20:04 dstrubbe * [r11928] src/functionals.c: Fixing this warning: libtool: compile: cc -DHAVE_CONFIG_H -I. -I.. -fast -c functionals.c -o functionals.o PGC-W-0095-Type cast required for this conversion (functionals.c: 44) PGC-W-0095-Type cast required for this conversion (functionals.c: 46) PGC/x86-64 Linux 13.6-0: compilation completed with warnings 2014-03-27 11:12 lehtola * [r11925] src/functionals.c: Don't need malloc in get_functional_number. 2014-03-25 15:31 lehtola * [r11924] src/functionals.c: XC(functional_get_number) now allows also for xc_ prefix. 2014-03-24 08:44 lehtola * [r11923] src/work_lda.c: LDA initialization was in the wrong place. 2014-03-24 08:42 lehtola * [r11922] src/work_gga_c.c, src/work_gga_x.c: Revert initialization in gga work routines. 2014-03-23 09:29 lehtola * [r11920] src/work_gga_c.c, src/work_gga_x.c, src/work_lda.c: Initialize variables to zero in worker routines, removing 183 compiler warnings. 2014-03-23 09:26 lehtola * [r11919] src/Makefile.am: Need module dependency for single precision as well. 2014-03-21 11:45 micael * [r11915] ChangeLog, NEWS, PACKAGING, configure.ac: * Tagging Libxc version 2.2.0. 2014-03-21 11:30 micael * [r11914] src/Makefile.am: * Bug fix: libxc soname was not set in trunk nor in the 2.2.x branch. 2014-03-21 11:12 micael * [r11912] NEWS, PACKAGING: * Tagging Libxc version 2.1.0. 2014-03-21 10:31 micael * [r11911] Makefile.am: * Removed the automatic Libxc Changelog update when creating the tarball. 2014-03-21 09:40 micael * [r11910] testsuite/Makefile.am: * The contents of the testsuite/inputs directory was missing from the distribution. 2014-03-21 09:12 micael * [r11909] AUTHORS: * Updated Libxc AUTHORS file. 2014-03-20 10:20 lehtola * [r11900] src/Makefile.am: xc-info should first be linked to -lxc and then to -lm. 2014-03-20 10:10 lehtola * [r11899] src/Makefile.am: This should fix the SMP build error. 2014-03-20 09:52 lehtola * [r11897] src/Makefile.am, src/integrate.c, src/libxc_master.F90, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/xc_s.h: Fix single precision preprocessor directives. #if clauses shouldn't be used as the macro is not defined in double precision mode. 2014-03-11 19:56 lehtola * [r11867] testsuite/xc-regression.c: Fix icc warning caused by freeing uninitialized variable. 2014-03-11 19:32 dstrubbe * [r11866] src, testsuite: svn:ignore properties for new libxc executables. 2014-03-04 08:52 lehtola * [r11860] src/gga_x_wpbeh.c, src/xc_config.h, src/xc_unconfig.h: Macroize call to erfc in gga_x_wpbeh. 2014-03-01 13:22 lehtola * [r11850] testsuite/xc-regression.c: Use similar output precision to numerical precision in xc-regression. 2014-03-01 11:47 lehtola * [r11849] testsuite/regression/lda_x.pol.bz2, testsuite/regression/lda_x.unpol.bz2: Add lda reference files to avoid compile errors. 2014-03-01 10:46 lehtola * [r11848] testsuite/Makefile.am, testsuite/input, testsuite/input/BrOH, testsuite/input/BrOH+, testsuite/input/H, testsuite/input/Li, testsuite/input/README, testsuite/xc-error.c, testsuite/xc-regression.c, testsuite/xc-reset-regression, testsuite/xc-run_testsuite: Rewritten test routines. Still need updated reference data. Reasonable tolerances should be also determined. 2014-03-01 10:44 lehtola * [r11847] TODO: Add MCY functionals to TODO. 2014-02-28 23:32 lehtola * [r11846] src/expint_e1.c: Use double precision if necessary in expint_e1. 2014-02-28 23:20 lehtola * [r11845] src/xc_config.h: Fix bug in xc_config.h 2014-02-27 13:35 lehtola * [r11839] src/gga_x_b86_mgc.c, src/gga_x_pbe.c: Remove one unused variable and fix initialization of PBEmol exchange. 2014-02-27 08:47 lehtola * [r11838] src/util.h: Forgot to modify function declarations for Bessel functions. 2014-02-27 08:25 lehtola * [r11837] src/bessel.c, src/mgga_x_br89.c: Changed some fabs() to ABS(). 2014-02-27 07:27 lehtola * [r11836] testsuite/xc-get_data.c: Added missing argument to fprintf. 2014-02-26 20:50 lehtola * [r11835] src/Makefile.am: Simplify Makefile by pulling out common declaration per David Strubbe's proposal. 2014-02-26 20:36 lehtola * [r11833] src/Makefile.am: If single precision enabled, double precision modules still need to be installed. 2014-02-26 20:26 lehtola * [r11832] src/integrate.c, src/lda_x_1d.c, src/test.c, src/util.h: Last fixes to --enable-single. 2014-02-26 20:19 lehtola * [r11831] src/bessel.c, src/expint_e1.c, src/gga_x_ityh.c, src/gga_x_sfat.c, src/lda_x_1d.c, src/mgga_x_2d_prhg07.c, src/test.c, src/util.c, src/util.h: More fixes to --enable-single. 2014-02-26 19:47 lehtola * [r11830] src/gga_c_ft97.c, src/hyb_mgga_xc_tpssh.c: Reduce scope of some internal functions to fix --enable-single. 2014-02-26 19:13 lehtola * [r11829] src/gga_x_am05.c, src/special_functions.c, src/util.h: Multiple precisions of Lambert W function. 2014-02-26 17:28 lehtola * [r11828] src/Makefile.am: Rewrite xc-info and libxcf90 dependencies. 2014-02-26 16:21 lehtola * [r11827] testsuite/xc-get_data.c: Add support for hybrid mgga functionals in xc-get_data. 2014-02-26 16:19 lehtola * [r11826] src/Makefile.am, src/xc-info.c: Added xc-info tool. 2014-02-26 16:15 lehtola * [r11825] src/Makefile.am: Fix SMP build. 2014-02-24 15:15 micael * [r11818] src/mgga_x_2d_prhg07.c: Another patch from Susi Lehtola: mgga_x_2d_prhg07.c uses long double arithmetic, so one should use long double functions. 2014-02-24 15:13 micael * [r11817] src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_tca.c, src/gga_c_wi.c, src/gga_x_2d_b88.c, src/gga_x_b88.c, src/gga_x_bpccac.c, src/gga_x_c09x.c, src/gga_x_ft97.c, src/gga_x_lb.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_sogga11.c, src/gga_x_wc.c, src/gga_x_wpbeh.c, src/lda_c_2d_amgb.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rc04.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_x.c, src/lda_x_1d.c, src/mgga_c_cs.c, src/mgga_x_br89.c, src/xc_config.h, src/xc_unconfig.h: Patch from Susi Lehtola to use correct version of several functions when SINGLE_PRECISION is in use. 2014-02-19 16:14 marques * [r11815] src/Makefile.am, src/gga_c_ft97.c, src/gga_c_q2d.c, src/lda_c_2d_amgb.c, src/mgga_xc_otpss_d.c, src/test.c, src/util.h, src/work_gga_c.c, src/work_lda.c, src/work_mgga_x.c: Added the correlation part of the gga q2d. I have some doubts about this as there is at least one clear mistake in the paper started adding terms for kxc in the ggas. Still most of the terms are missing. 2014-02-19 10:13 marques * [r11814] src/gga_x_hjs.c, src/gga_x_wpbeh.c, src/mgga_c_pkzb.c, src/util.h: Fixed a couple of unitialized variables found by Jussi Lehtola 2014-02-18 13:13 micael * [r11813] NEWS, PACKAGING, configure.ac: * Tagging Libxc version 2.0.3. 2014-02-18 12:15 marques * [r11812] src/Makefile.am, src/gga_x_q2d.c: Added functional gga_x_q2d 2014-02-17 13:17 marques * [r11808] src/work_mgga_c.c: Solves the bug that Susi Lehtola reported for the c_tpss. 2014-02-17 10:52 marques * [r11807] src/hyb_mgga_xc_tpssh.c, src/mgga_c_pkzb.c: Small correction of reference Now mgga_xc_revtpssh_init used revtpss correlation 2014-02-17 10:19 marques * [r11806] src/Makefile.am, src/hyb_mgga_xc_tpssh.c: Patch from Susi Lehtola that implements XC_HYB_MGGA_XC_REVTPSSH and XC_HYB_MGGA_XC_TPSSH. 2014-02-05 00:45 dstrubbe * [r11746] src/libxc_master.F90: The libxc fortran interface did not provide the constant XC_FAMILY_HYB_MGGA. 2014-01-31 08:18 marques * [r11695] src/gga_x_lg93.c: Bug fix: variable was not given a value. It sj=hould be zero, so I guess that most compilers were actually giving the right number... Thanks David ;) 2013-12-17 14:42 marques * [r11593] src/gga_x_pbe.c: Added the functional GGA_X_PBE_MOL. Patch by Susi Lehtola. 2013-12-10 08:35 marques * [r11569] src/gga_x_b86.c, src/mgga_x_br89.c: Bug found by Søren Smidstrup corrected (abs -> ABS) 2013-11-22 12:06 marques * [r11543] src/hyb_gga_xc_pbeh.c: Added variant of PBE0 with mixing=1/3 2013-11-09 04:25 xavier * [r11500] testsuite/xc-get_data.c: Converted a C++ style comment into a C style one. 2013-11-07 13:06 marques * [r11485] src/gga_c_wi.c, src/test.c, src/util.h, src/work_gga_c.c: First attempt at Kxc for the GGA correlations. For now, the WI functional is working. This is however a very simple functional with most of the dependencies missing. A lot of work is still left... 2013-11-05 15:15 marques * [r11473] src/gga_x_am05.c: Bug fix. David, can you check if the test is passed now? 2013-10-30 15:20 marques * [r11434] src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/util.c, src/util.h: SSB_SW and VMT also have Kxc. I finished all exchange GGA for which Kxc was relatively simple to calculate. 2013-10-30 14:41 marques * [r11433] src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_sogga11.c, src/util.c, src/util.h: Kxc for optx, mpbe, sogga11 and variants 2013-10-30 13:32 marques * [r11432] src/gga_x_dk87.c, src/gga_x_lv_rpw86.c, src/util.c, src/util.h: Added Kxc to lv_rpw86 added missing flags to dk87 (thanks Micael) 2013-10-30 12:58 marques * [r11431] src/gga_x_herman.c, src/gga_x_lg93.c, src/util.c, src/util.h: Added Kxc for hermand and lg93 2013-10-30 12:30 marques * [r11430] src/gga_x_dk87.c, src/util.c, src/util.h: Kxc for DK87_R1 and DK87_R2 2013-10-30 12:17 marques * [r11429] src/gga_x_am05.c, src/gga_x_wc.c, src/util.c, src/util.h: Added Kxc to X_AM05 2013-10-22 11:33 marques * [r11379] src/mgga_x_ms.c: Updated reference 2013-10-18 08:14 marques * [r11361] src/gga_x_b86_mgc.c, src/gga_x_bpccac.c, src/gga_x_c09x.c, src/gga_x_htbs.c, src/gga_x_wc.c, src/test.c, src/util.c, src/util.h: KXC for C08x plus a series of bug corrections. 2013-10-18 07:33 marques * [r11360] src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_bayesian.c, src/gga_x_bpccac.c, src/test.c, src/util.c, src/util.h: Added Kxc to B86, B86_MGC, BAYESIAN, and BPCCAC. 2013-10-17 11:06 marques * [r11352] src/work_gga_x.c: Bug fix: had some lines misplaced, so Fxc and Kxc were badly calculated if (and only if) Vxc was not calculated. 2013-10-17 09:55 marques * [r11351] src/gga.c, src/gga_x_ak13.c, src/test.c, src/util.h, src/work_gga_x.c: Added Kxc to AK13 2013-10-17 07:28 marques * [r11350] src/gga_x_airy.c, src/test.c, src/util.c, src/util.h: Added Kxc to GGA_X_AIRY 2013-10-16 14:45 marques * [r11343] src/work_gga_x.c: Bug fixed: a factor of 4 too much in the calculation of Fxc 2013-10-11 12:39 marques * [r11323] src/gga_x_g96.c, src/gga_x_htbs.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c: Added KXC for X_G96, X_RPBE, X_HTBS, X_PW86, and X_PW91 2013-10-11 11:30 marques * [r11322] src/gga_x_wc.c: Added Kxc to X_WC 2013-10-11 11:20 marques * [r11321] src/gga_x_pbe.c: Added Kxc to exchange PBE-like functionals 2013-10-11 10:01 marques * [r11319] src/gga_x_b88.c: Kxc for B88-like functionals 2013-10-11 09:45 marques * [r11318] src/gga_x_lb.c: Sorry, made an error in the prvious commit 2013-10-11 09:44 marques * [r11317] src/gga_x_lb.c: This should fix the problem of David. 2013-10-11 09:42 marques * [r11316] src/gga.c, src/gga_x_b86.c, src/test.c, src/util.c, src/util.h, src/work_gga_x.c: We can now calculate third derivatives for the exhange GGAs. For now only B86 works. Note that most tests are failing at the moment. 2013-10-10 12:03 marques * [r11309] TODO, src/gga.c, src/gga_c_op.c, src/gga_k_dk.c, src/gga_k_meyer.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_ak13.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_bpccac.c, src/gga_x_c09x.c, src/gga_x_dk87.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_htbs.c, src/gga_x_ityh.c, src/gga_x_lg93.c, src/gga_x_lv_rpw86.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_sfat.c, src/gga_x_sogga11.c, src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/gga_x_wc.c, src/libxc_master.F90, src/mgga_x_m05.c, src/mgga_x_m06l.c, src/mgga_x_m08.c, src/mix_func.c, src/test.c, src/util.h, src/work_gga_c.c, src/work_gga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-get_data.c, testsuite/xc-regression.c: Started implementing Kxc for the GGAs 2013-10-10 11:36 micael * [r11308] src/gga_k_tflw.c: Added XC_GGA_K_TFVW. 2013-10-10 11:15 micael * [r11307] testsuite/atomic_densities, testsuite/atomic_densities/H, testsuite/atomic_densities/Li: * Added atomic densities and corresponding derivatives for H and Li atoms. 2013-10-09 13:10 marques * [r11305] src/gga_x_pbe.c: Added K_APBEINT and K_REVAPBEINT 2013-10-09 12:32 marques * [r11304] src/gga_x_pbe.c: Added revAPBE for the kinetic energy 2013-10-04 07:10 marques * [r11291] src/libxc_master.F90, src/xc_f.c: Changed function into subroutine. Apparently, there is no way to keep all compilers happy when interfacing functions between C and Fortran! 2013-09-30 19:09 marques * [r11285] src/libxc_master.F90: Sorry, there was one line I forgot to delete 2013-09-30 18:54 marques * [r11284] src/libxc_master.F90: Let's see if it now compiles in chum 2013-09-23 09:36 micael * [r11281] src/libxc_master.F90, src/xc_f.c: * The C part of the Fortran interface for the gga_ak13_get_asymptotic function was missing. * Made the Fortran name of the gga_ak13_get_asymptotic consistent with the C name. 2013-09-23 08:19 micael * [r11280] src/libxc_master.F90: * XC_GGA_K_ABSR1 and XC_GGA_K_ABSR2 should also be included in the Fortran interface. 2013-09-20 11:49 marques * [r11276] src/xc.h: Little think I forgot to save before committing... 2013-09-20 11:26 marques * [r11275] src/Makefile.am, src/gga_x_ak13.c, src/libxc_master.F90, src/xc.h: Added exchange functional of Armiento and Kummel that is becoming so popular 2013-09-19 15:06 marques * [r11271] src/gga_x_ityh.c, src/gga_x_sfat.c, src/lda_x.c, src/mgga_x_m08.c, src/util.c, src/util.h: A little cleaning: *) now the names of the attenuation interactions are defined *) little routine that returns the enhancement factors avoiding duplicated code 2013-09-19 14:13 marques * [r11270] src/Makefile.am, src/gga_x_sfat.c, src/hyb_gga_xc_camy_blyp.c, src/lda_x.c, src/xc.h: Submitted patch by Rolf Wuerdemann implementing CAMY_BLYP 2013-09-16 12:34 marques * [r11262] src/gga_k_meyer.c, src/gga_k_tflw.c, src/xc.h: Changed name of functional from gga_k_absr(1,2) to gga_k_absp(1,2) Had forgotten factor of 8 in gga_k_meyer 2013-09-16 12:29 marques * [r11261] src/Makefile.am, src/gga_k_meyer.c: Added another GGA kinetic energy 2013-09-16 10:31 micael * [r11260] src/gga_k_tflw.c: * A reference was slightly wrong. 2013-09-13 08:56 marques * [r11252] src/hyb_gga_xc_pbeh.c: Added another reference to PBE0 2013-09-09 14:53 marques * [r11249] src/gga_x_n12.c: N12_SX is a hybrid GGA, not a GGA 2013-09-09 14:05 marques * [r11248] TODO: Another functional for the TODO list 2013-09-09 09:32 marques * [r11247] src/Makefile.am, src/gga_x_ityh.c, src/gga_x_lv_rpw86.c, src/gga_x_pw86.c, src/util.h: Added functional gga_x_lv_rpw86 2013-09-04 16:39 micael * [r11236] TODO: Yet another set of missing functionals from libxc. 2013-09-04 09:59 marques * [r11235] src/gga_x_pbe.c: Sorry, a 0 in the wrong place... don't know how it got there ;) 2013-09-04 09:49 marques * [r11234] src/gga_x_pbe.c: Corrected bug in PBEint 2013-08-28 09:24 micael * [r11177] TODO: Added another missing functional to the TODO list. 2013-08-22 08:52 micael * [r11157] TODO: * Added more missing functionals to the TODO file. 2013-08-21 16:25 micael * [r11156] TODO: * Removed references to already implemented functionals. * Added several missing functionals. 2013-08-21 10:24 marques * [r11155] TODO: Forgot to merge TODo 2013-08-21 09:57 marques * [r11154] src/gga_x_bpccac.c, src/gga_x_pbe.c: Buf fixed: bpccac functional should use a different version of revPBE. People should be more original with the names of the functionals!!! Added another revise dversion of PBE, that I called PBE_TCA 2013-08-20 14:36 marques * [r11152] src/gga_x_sogga11.c: Wrong citation 2013-08-12 13:06 marques * [r11106] src/gga_x_pbea.c: Bug fix: the value of alpha of PBEalpha seems to be 0.52 and not 0.5. Strangely enough the original routine (with alpha=0.5) had been sent to be by G. Madsen, the author of the functional. 2013-08-05 15:09 xavier * [r11067] src/Makefile.am, src/util.h, src/xc.h, src/xc_f.c, src/xc_unconfig.h, testsuite/xc-get_data.c: Bugfix: xc.h was defining FLOAT and other undocumented macros that could case name clashes with user code. Now these macros are not declared. Internal libxc code that uses them needs to include "xc_config.h" explicitly. 2013-08-05 15:04 marques * [r11066] src/gga_x_pbe.c: Added x_pbeint 2013-08-05 14:51 marques * [r11065] src/gga_c_pbe.c: Added c_PBEint, c_zPBEsol, c_zPBEint 2013-07-16 16:59 micael * [r11012] src/xc_f.c: * Improved the functional_get_name Fortran interface. 2013-07-16 16:56 micael * [r11011] src/lda_xc_teter93.c: Bug fix: some variable were used before being set when calculating the second and third derivatives with spin-polarization. 2013-07-11 18:39 dstrubbe * [r10983] src/Makefile.am: I broke libxc compilation on chum (older automake/libtool versions) with r10979, by explicitly referring to the objects produced by libtool. Unfortunately, their names are not always the same. Surprisingly, libtool/automake do not seem to provide a macro or variable for what the object names will be, so we have to extract it ourselves. LTPREF=libxcf90_la-, or blank for older libtool/automake versions. Produces these warnings on some systems. Does not seem to matter. src/Makefile.am:140: subst xc_f.lo,,$(firstword $(am_libxcf90_la_OBJECTS: non-POSIX variable name src/Makefile.am:140: (probably a GNU make extension) 2013-07-11 16:42 dstrubbe * [r10980] src/Makefile.am: libxc has had occasional trouble with a parallel build (make -j). I have tried to fix this before, but with only partial success. I think this might be real solution. Dependencies are in terms of the funny objects libtool makes, not the normal .o files. Dependencies are declared on module files, and the module files (while not having actual rules) are declared dependent on the .lo files that will created in the same compilation that produces the modules. It is necessary to declare dependencies for both .lo and .o because 'make' and 'make install' don't both necessary work with the same ones. 2013-07-11 15:28 micael * [r10979] Makefile.am, build/Makefile.am, configure.ac, m4/fc_integer.m4, m4/fcflags.m4, m4/fortran.m4, src/Makefile.am, src/libxc_master.F90, src/string_f.h, testsuite/Makefile.am: Corrected the FSF address in the copyright. 2013-07-11 13:19 micael * [r10976] src/gga_x_kt.c, src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/lda_c_2d_prm.c, src/mgga_c_pkzb.c, src/mgga_x_pkzb.c: * Removed unused variables in libxc. 2013-07-11 12:50 micael * [r10974] src/gga_c_am05.c, src/gga_c_ft97.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_op.c, src/gga_c_optc.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_tca.c, src/gga_c_wi.c, src/gga_c_wl.c, src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_bpccac.c, src/gga_x_c09x.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_hjs.c, src/gga_x_htbs.c, src/gga_x_ityh.c, src/gga_x_kt.c, src/gga_x_lb.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_n12.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_sogga11.c, src/gga_x_ssb_sw.c, src/gga_x_vmt.c, src/gga_x_wc.c, src/gga_x_wpbeh.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_oblyp_d.c, src/gga_xc_th.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_cam_b3lyp.c, src/hyb_gga_xc_hse.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/hyb_mgga_xc_m05.c, src/lda_c_1d_csc.c, src/lda_c_1d_loos.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rc04.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/mgga_xc_otpss_d.c: * Fixed warnings about missing field initializers. 2013-07-10 07:59 micael * [r10958] NEWS, PACKAGING, configure.ac: * Tagging version 2.0.2 * Updated ChangeLog, NEWS, etc. 2013-07-01 13:20 marques * [r10930] src/util.c: Making sure we never divide by zero. Reported by Vittorio Zecca and David. 2013-07-01 13:15 marques * [r10929] src/gga_x_c09x.c, testsuite/xc-consistency.c: *) Corrected vug in c09x as reported by Lampros Andrinopoulos *) Corrected bug in xc-consistency 2013-06-26 16:46 askhl * [r10912] src/lda_c_2d_amgb.c: spelling 2013-06-18 15:05 marques * [r10869] src/hyb_gga_xc_b3lyp.c: Added a revised B3LYP functional. 2013-06-17 15:05 dstrubbe * [r10861] configure.ac, m4/fortran.m4: Updating libxc build system from octopus changes: * Replaced obsolete AC_TRY_LINK_FUNC with AC_LINK_IFELSE. * Removed AC_LANG_PREPROC(Fortran) and imported new ACX_FCCPP and its dependency ACX_GREP_FCCPP. Now libxc will make sure that a proper preprocessor for Fortran is available. 2013-06-17 05:05 dstrubbe * [r10860] m4/acx.m4, m4/fortran.m4: Renaming libxc m4 macro in accordance with name change in octopus since it was copied in. This is in preparation for merging recent changes in octopus file to libxc. 2013-06-13 13:46 marques * [r10848] src/xc.h: Sorry, small mistake in definition. 2013-06-13 12:51 marques * [r10847] src/Makefile.am, src/gga_c_pbe.c, src/gga_xc_oblyp_d.c, src/mgga_c_pkzb.c, src/mgga_x_tpss.c, src/mgga_xc_otpss_d.c, src/xc.h: Added a few functionals: *) mgga_x_modtpss : tpss with optimized coefficients *) gga_x_oblyp_d, opwlyp_d, opbe_d, tpss_d : reoptimizations by Grimme to include dispersion terms. 2013-05-28 14:42 marques * [r10736] src/Makefile.am: Next attempt at compiling in chum. But can someone update the buggy libtool of this machine? 2013-05-28 14:35 marques * [r10735] src/Makefile.am: Following's Xavier suggestion, I changed the name of the library to libxcf90 2013-05-28 14:29 marques * [r10734] src/Makefile.am: I really hate libtools 2013-05-28 14:18 marques * [r10733] src/Makefile.am: Let's see if this fixes compilation with some slaves 2013-05-28 13:18 marques * [r10731] src/Makefile.am: Following Yann's suggestion, I separated libxc in two libraries, one containing the actual library (libxc) and another the Fortran bindings (libxcf). 2013-05-28 13:11 marques * [r10730] src/libxc_master.F90, src/xc_f.c: Patch by Yann Pouillon: Please find attached a patch for LibXC 2.0.1 adding the following Fortran wrappers: * subroutine xc_f90_functional_get_name(id, name) * integer function xc_f90_functional_get_number(name) that have been requested many times for various projects. In particular, it solves the issue of getting a functional number from the corresponding description string, avoiding many potential typos in input files of Fortran codes. 2013-05-27 09:58 micael * [r10725] src/gga_x_lb.c: Reverting #10345 and #10396. 2013-05-17 14:27 dstrubbe * [r10627] src/lda_c_pw.c, src/mgga_x_tpss.c: Typos in libxc. 2013-05-17 12:48 marques * [r10626] src/gga_x_vmt.c: Added two version of VMT{8,4} 2013-05-17 11:40 marques * [r10625] src/Makefile.am, src/gga_x_vmt.c: Added functional gga_x_vmt 2013-05-17 09:33 marques * [r10622] src/mgga_x_tpss.c: Added BLOC meta-GGA 2013-05-13 07:31 marques * [r10586] src/lda_x.c: Bug found by Toon Verstraelen fixed. 2013-04-29 16:59 dstrubbe * [r10469] src/Makefile.am: libxc: Fixing dependency that was poorly written (by me) and could cause "make -j install" to fail. 2013-04-22 15:16 umberto * [r10397] src/gga_x_lb.c: Profiled minimum density values for lb94 functional. The value previously set to 5e-13 is now 1e-14. I haven''t checked against an extensive test set so the threshold value may not be definitive. 2013-04-16 10:41 umberto * [r10346] src/gga_x_lb.c: Fixes LB94 NaN in TD runs with adsorbing boundaries. 2013-03-26 09:29 marques * [r10290] src/gga_c_op.c: Small typo found by Xavier Gonze 2013-02-12 13:20 marques * [r9961] src/Makefile.am, src/mgga_c_cc06.c, src/mgga_c_cs.c, testsuite/regression/mgga_c_cc06.data.bz2, testsuite/regression/mgga_c_cs.data.bz2: I had forgotten the Colle and Salvetti functional. It is added now ;) 2013-02-07 08:45 marques * [r9941] src/Makefile.am, src/mgga_x_mk00.c, src/work_mgga_x.c, testsuite/regression/mgga_x_br89.data.bz2, testsuite/regression/mgga_x_mk00.data.bz2, testsuite/regression/mgga_x_mk00b.data.bz2: Added the functionals MGGA_X_MK00 and MGGA_X_MK00B. Now we have all functionals of molpro. Corrected bug in the evaluation of fxc for the metaggas that depend both in tau and nabla^2 n (only br89 up to now, actually). 2013-02-06 14:25 marques * [r9939] TODO, src/Makefile.am, src/mgga_c_cc06.c, testsuite/regression/mgga_c_cc06.data.bz2: Added functional mgga_c_cc06 2013-02-05 15:53 marques * [r9936] src/mgga_x_m08.c, testsuite/regression/hyb_mgga_x_m11.data.bz2, testsuite/regression/mgga_x_m08_hx.data.bz2, testsuite/regression/mgga_x_m08_so.data.bz2, testsuite/regression/mgga_x_m11_l.data.bz2: Added the functionals hyb_mgga_x_m11 and mgga_x_m11_l. I guess that most of the functionals of Truhlar are now in. 2013-02-05 13:34 marques * [r9935] src/Makefile.am, src/mgga_c_m08.c, testsuite/regression/mgga_c_m08_hx.data.bz2, testsuite/regression/mgga_c_m08_so.data.bz2, testsuite/regression/mgga_c_m11.data.bz2, testsuite/regression/mgga_c_m11_l.data.bz2, testsuite/regression/mgga_c_mn12_l.data.bz2, testsuite/regression/mgga_c_mn12_sx.data.bz2: Added functionals MGGA_C_M08_HX, MGGA_C_M08_SO, MGGA_C_M11, MGGA_C_M11_L, MGGA_C_MN12_L, and MGGA_C_MN12_SX 2013-02-05 11:46 marques * [r9934] src/gga_x_n12.c, src/gga_xc_b97.c, src/mgga_x_mn12.c, testsuite/regression/gga_c_n12.data.bz2, testsuite/regression/gga_c_n12_sx.data.bz2, testsuite/regression/gga_x_n12.data.bz2, testsuite/regression/gga_x_n12_sx.data.bz2, testsuite/regression/mgga_x_mn12_l.data.bz2, testsuite/regression/mgga_x_mn12_sx.data.bz2: Added GGA_C_N12 and GGA_C_N12_SX. Corrected the spelling of Minnesota. 2013-02-05 09:31 marques * [r9933] src/Makefile.am, src/gga_x_n12.c, testsuite/regression/gga_x_n12.data.bz2, testsuite/regression/gga_x_n12_sx.data.bz2: Added the functionals GGA_X_N12 and GGA_X_N12_SX. Note that the library "Minnesota Functional Module" seems to have a bug: F1 is initialized, so Pi=acos(-F1) gets the value of Pi/2 ;((( 2013-02-04 13:47 marques * [r9932] src/hyb_gga_xc_b1wc.c, testsuite/regression/hyb_gga_xc_mpwlyp1m.data.bz2: Added hyb_gga_xc_mpwlyp1m 2013-02-04 13:17 marques * [r9931] src/gga_xc_1w.c, src/hyb_mgga_xc_m05.c, testsuite/regression/mgga_xc_tpsslyp1w.data.bz2: Added mgga_xc_tpsslyp1w 2013-02-04 12:34 marques * [r9930] src/gga_x_pw91.c, src/hyb_mgga_xc_m05.c, testsuite/regression/hyb_mgga_xc_pw6b95.data.bz2, testsuite/regression/hyb_mgga_xc_pwb6k.data.bz2: Added mgga_xc_pwb6k and mgga_xc_pw6b95 2013-02-04 12:16 marques * [r9929] src/mgga_c_bc95.c, src/xc.h: Added more flexibility to Becke95 2013-02-04 11:10 marques * [r9928] src/gga_x_pw91.c, src/xc.h, testsuite/regression/gga_c_vpbe.data.bz2, testsuite/regression/gga_x_mpw91.data.bz2, testsuite/regression/gga_xc_mpwlyp1w.data.bz2, testsuite/regression/hyb_gga_xc_mpw1k.data.bz2, testsuite/regression/hyb_gga_xc_mpw1pw.data.bz2, testsuite/regression/hyb_gga_xc_mpw3lyp.data.bz2, testsuite/regression/hyb_gga_xc_mpw3pw.data.bz2, testsuite/regression/mgga_c_revtpss.data.bz2, testsuite/regression/mgga_x_mn12_l.data.bz2, testsuite/regression/mgga_x_mn12_sx.data.bz2: Made PW91 code a bit more general. Reset of the testsuite 2013-02-04 09:43 marques * [r9927] src/Makefile.am, src/mgga_x_mn12.c: Added the functionals MGGA_X_MN12_L and MGGA_X_MN12_SX 2013-01-23 11:52 marques * [r9883] src/libxc_master.F90: Changed the name of a variable and a comment. Thanks Fabien. 2013-01-23 09:52 marques * [r9882] src/functionals.c, src/hyb_gga_xc_hse.c, src/hyb_gga_xc_pbeh.c, src/libxc_master.F90, src/xc.h, src/xc_f.c: Removed interface to _set_cam and _set_exx. Added interface to set mixing of both pbe0 and hse 2013-01-23 09:23 marques * [r9881] src/gga_c_pbe.c: Corrected reference. Thanks David. 2013-01-22 13:40 marques * [r9880] src/mgga_c_pkzb.c, src/mgga_c_vsxc.c: Added revisedTPSS correlation 2013-01-22 13:20 marques * [r9878] testsuite/regression/gga_c_ft97.data.bz2, testsuite/regression/gga_c_optc.data.bz2, testsuite/regression/gga_c_vpbe.data.bz2, testsuite/regression/gga_xc_b97.data.bz2, testsuite/regression/gga_xc_b97_1.data.bz2, testsuite/regression/gga_xc_b97_2.data.bz2, testsuite/regression/gga_xc_b97_3.data.bz2, testsuite/regression/gga_xc_b97_d.data.bz2, testsuite/regression/gga_xc_b97_gga1.data.bz2, testsuite/regression/gga_xc_b97_k.data.bz2, testsuite/regression/gga_xc_hcth_120.data.bz2, testsuite/regression/gga_xc_hcth_147.data.bz2, testsuite/regression/gga_xc_hcth_407.data.bz2, testsuite/regression/gga_xc_hcth_407p.data.bz2, testsuite/regression/gga_xc_hcth_93.data.bz2, testsuite/regression/gga_xc_hcth_a.data.bz2, testsuite/regression/gga_xc_hcth_p14.data.bz2, testsuite/regression/gga_xc_hcth_p76.data.bz2, testsuite/regression/gga_xc_sb98_1a.data.bz2, testsuite/regression/gga_xc_sb98_1b.data.bz2, testsuite/regression/gga_xc_sb98_1c.data.bz2, testsuite/regression/gga_xc_sb98_2a.data.bz2, testsuite/regression/gga_xc_sb98_2b.data.bz2, testsuite/regression/gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_gga_xc_b97.data.bz2, testsuite/regression/hyb_gga_xc_b97_1.data.bz2, testsuite/regression/hyb_gga_xc_b97_2.data.bz2, testsuite/regression/hyb_gga_xc_b97_3.data.bz2, testsuite/regression/hyb_gga_xc_b97_k.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1c.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_mgga_xc_b86b95.data.bz2, testsuite/regression/hyb_mgga_xc_b88b95.data.bz2, testsuite/regression/hyb_mgga_xc_bb1k.data.bz2, testsuite/regression/hyb_mgga_xc_m05.data.bz2, testsuite/regression/hyb_mgga_xc_m05_2x.data.bz2, testsuite/regression/hyb_mgga_xc_m06.data.bz2, testsuite/regression/hyb_mgga_xc_m06_2x.data.bz2, testsuite/regression/hyb_mgga_xc_m06_hf.data.bz2, testsuite/regression/hyb_mgga_xc_mpw1b95.data.bz2, testsuite/regression/hyb_mgga_xc_mpwb1k.data.bz2, testsuite/regression/hyb_mgga_xc_pw86b95.data.bz2, testsuite/regression/hyb_mgga_xc_x1b95.data.bz2, testsuite/regression/hyb_mgga_xc_xb1k.data.bz2, testsuite/regression/mgga_c_bc95.data.bz2, testsuite/regression/mgga_c_m05.data.bz2, testsuite/regression/mgga_c_m05_2x.data.bz2, testsuite/regression/mgga_c_m06.data.bz2, testsuite/regression/mgga_c_m06_2x.data.bz2, testsuite/regression/mgga_c_m06_hf.data.bz2, testsuite/regression/mgga_c_m06_l.data.bz2, testsuite/regression/mgga_c_pkzb.data.bz2, testsuite/regression/mgga_c_tpss.data.bz2, testsuite/regression/mgga_c_vsxc.data.bz2, testsuite/regression/mgga_x_ms0.data.bz2, testsuite/regression/mgga_x_ms1.data.bz2, testsuite/regression/mgga_x_ms2.data.bz2, testsuite/regression/mgga_x_ms2h.data.bz2: Reset of the testsuite after all the bug corrections 2013-01-22 13:15 marques * [r9877] src/gga_c_optc.c, src/gga_c_pbe.c, src/gga_x_hjs.c, src/work_gga_x.c: Added the variant PBE (vPBE) functional. From my tests this is virtually identical to the PBE. 2013-01-22 12:25 marques * [r9876] src/functionals.c, src/libxc_master.F90, src/xc.h, src/xc_f.c: Added interfaces to get/set hybrid and cam parameters 2013-01-21 16:37 micael * [r9875] ChangeLog: * Tagging Libxc version 2.0.1. 2013-01-21 14:40 micael * [r9873] src/gga_c_optc.c, src/gga_x_hjs.c: * Some NaN were still appearing. 2013-01-21 12:34 marques * [r9872] src/mgga_c_pkzb.c: Fixed NaNs in the TPSS and PKZB 2013-01-21 12:29 marques * [r9871] src/gga_x_hjs.c: This fixes the NaNs that were appearing on the HJS_B88 functional 2013-01-21 10:23 marques * [r9870] src/gga_c_wl.c: No more NaN in gga_c_wl 2013-01-21 10:11 marques * [r9869] src/gga_c_optc.c: No more NaNs in optc ;) 2013-01-18 22:08 dstrubbe * [r9845] .: svn:ignore for new file 'test-driver' 2013-01-18 08:59 marques * [r9840] src/gga_c_optc.c, src/gga_x_hjs.c, src/mgga_x_m08.c: Small bug fixes. Micael can you check if any of the segfaults disapears? 2013-01-16 13:42 marques * [r9833] src/Makefile.am, src/gga_c_ft97.c, src/mgga_x_ms.c, src/test.c: Added new metagga functionals: X_MS0, X_MS1, X_MS2, and X_MS2H (a hybrid version of MS2) 2013-01-16 09:47 marques * [r9832] src/mgga_c_bc95.c: Still another POLARIZED missing in a functional that uses the stoll decomposition. 2013-01-15 15:03 marques * [r9829] src/mgga_c_vsxc.c: And again the same error in vsxc 2013-01-15 13:56 marques * [r9828] src/mgga_c_pkzb.c: The same kind of bug was also present in TPSS. 2013-01-15 12:47 marques * [r9826] src/xc_f.c: Added interface as noted by Fabien Tran. 2013-01-15 12:43 marques * [r9825] src/gga_xc_b97.c: Let's see if this corrects the bug with B97-like functionals 2012-12-20 16:06 micael * [r9791] src/libxc_master.F90: * Added missing Fortran interface for xc_f90_version. 2012-12-07 01:37 dstrubbe * [r9744] src/Makefile.am: Adding missing dependencies: full list of files generated by get_funcs.pl. 2012-12-03 08:36 marques * [r9722] src/util.c: Missing include directive. Thanks David. 2012-11-30 16:52 dstrubbe * [r9700] .: Setting svn:ignore for new file xc_version.h. 2012-11-28 09:05 micael * [r9696] NEWS, PACKAGING, configure.ac: * Tagging version 2.0.0 of Libxc. 2012-11-26 14:06 micael * [r9695] m4/ac_prog_sed.m4: * The ac_prog_sed.m4 macro was not included in libxc. 2012-11-26 13:27 micael * [r9693] ChangeLog: * Update libxc ChangeLog. 2012-11-26 13:02 micael * [r9691] Makefile.am, configure.ac, src/Makefile.am, src/version.c, src/xc.h, src/xc_f.c, xc_version.h.in: * Added function to return the version information. * Version information is now also available in a header file. * Set version number to 2.x * Added proper libtool versioning. Note that this one works in a different way than the libxc version number. 2012-11-23 12:37 marques * [r9687] TODO, src/mgga_x_m05.c, src/mgga_x_m06l.c, testsuite/regression/gga_c_ft97.data.bz2, testsuite/regression/mgga_x_m06.data.bz2, testsuite/regression/mgga_x_m06_2x.data.bz2, testsuite/regression/mgga_x_m06_hf.data.bz2: Small change in the references 2012-11-23 12:29 marques * [r9686] testsuite/regression/hyb_gga_xc_td_cam_b3lyp.data.bz2, testsuite/regression/mgga_x_m06l.data.bz2: These two functionals had changed name 2012-11-23 12:28 marques * [r9685] src/functionals.c: There were some bits missing for the hyb_mgga family 2012-11-23 12:28 marques * [r9684] testsuite/regression/gga_c_ft97.data.bz2, testsuite/regression/gga_c_op_b88.data.bz2, testsuite/regression/gga_c_op_g96.data.bz2, testsuite/regression/gga_c_op_pbe.data.bz2, testsuite/regression/gga_c_op_xalpha.data.bz2, testsuite/regression/gga_c_spbe.data.bz2, testsuite/regression/gga_x_bpccac.data.bz2, testsuite/regression/gga_x_lb.data.bz2, testsuite/regression/gga_x_lbm.data.bz2, testsuite/regression/gga_x_mpw91.data.bz2, testsuite/regression/gga_x_ssb.data.bz2, testsuite/regression/gga_x_ssb_d.data.bz2, testsuite/regression/gga_x_ssb_sw.data.bz2, testsuite/regression/gga_xc_b97.data.bz2, testsuite/regression/gga_xc_b97_1.data.bz2, testsuite/regression/gga_xc_b97_2.data.bz2, testsuite/regression/gga_xc_b97_3.data.bz2, testsuite/regression/gga_xc_b97_d.data.bz2, testsuite/regression/gga_xc_b97_gga1.data.bz2, testsuite/regression/gga_xc_b97_k.data.bz2, testsuite/regression/gga_xc_hcth_120.data.bz2, testsuite/regression/gga_xc_hcth_147.data.bz2, testsuite/regression/gga_xc_hcth_407.data.bz2, testsuite/regression/gga_xc_hcth_407p.data.bz2, testsuite/regression/gga_xc_hcth_93.data.bz2, testsuite/regression/gga_xc_hcth_a.data.bz2, testsuite/regression/gga_xc_hcth_p14.data.bz2, testsuite/regression/gga_xc_hcth_p76.data.bz2, testsuite/regression/gga_xc_kt2.data.bz2, testsuite/regression/gga_xc_mpwlyp1w.data.bz2, testsuite/regression/gga_xc_sb98_1a.data.bz2, testsuite/regression/gga_xc_sb98_1b.data.bz2, testsuite/regression/gga_xc_sb98_1c.data.bz2, testsuite/regression/gga_xc_sb98_2a.data.bz2, testsuite/regression/gga_xc_sb98_2b.data.bz2, testsuite/regression/gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_gga_xc_b3pw91.data.bz2, testsuite/regression/hyb_gga_xc_b97.data.bz2, testsuite/regression/hyb_gga_xc_b97_1.data.bz2, testsuite/regression/hyb_gga_xc_b97_2.data.bz2, testsuite/regression/hyb_gga_xc_b97_3.data.bz2, testsuite/regression/hyb_gga_xc_b97_k.data.bz2, testsuite/regression/hyb_gga_xc_mpw1k.data.bz2, testsuite/regression/hyb_gga_xc_mpw1pw.data.bz2, testsuite/regression/hyb_gga_xc_mpw3lyp.data.bz2, testsuite/regression/hyb_gga_xc_mpw3pw.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1c.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_gga_xc_tuned_cam_b3lyp.data.bz2, testsuite/regression/hyb_mgga_xc_b86b95.data.bz2, testsuite/regression/hyb_mgga_xc_b88b95.data.bz2, testsuite/regression/hyb_mgga_xc_bb1k.data.bz2, testsuite/regression/hyb_mgga_xc_m05.data.bz2, testsuite/regression/hyb_mgga_xc_m05_2x.data.bz2, testsuite/regression/hyb_mgga_xc_m06.data.bz2, testsuite/regression/hyb_mgga_xc_m06_2x.data.bz2, testsuite/regression/hyb_mgga_xc_m06_hf.data.bz2, testsuite/regression/hyb_mgga_xc_mpw1b95.data.bz2, testsuite/regression/hyb_mgga_xc_mpwb1k.data.bz2, testsuite/regression/hyb_mgga_xc_pw86b95.data.bz2, testsuite/regression/hyb_mgga_xc_x1b95.data.bz2, testsuite/regression/hyb_mgga_xc_xb1k.data.bz2, testsuite/regression/mgga_c_bc95.data.bz2, testsuite/regression/mgga_c_m05.data.bz2, testsuite/regression/mgga_c_m05_2x.data.bz2, testsuite/regression/mgga_c_m06.data.bz2, testsuite/regression/mgga_c_m06_2x.data.bz2, testsuite/regression/mgga_c_m06_hf.data.bz2, testsuite/regression/mgga_c_m06_l.data.bz2, testsuite/regression/mgga_c_pkzb.data.bz2, testsuite/regression/mgga_c_tpss.data.bz2, testsuite/regression/mgga_c_vsxc.data.bz2, testsuite/regression/mgga_x_2d_prhg07.data.bz2, testsuite/regression/mgga_x_2d_prhg07_prp10.data.bz2, testsuite/regression/mgga_x_bj06.data.bz2, testsuite/regression/mgga_x_br89.data.bz2, testsuite/regression/mgga_x_gvt4.data.bz2, testsuite/regression/mgga_x_lta.data.bz2, testsuite/regression/mgga_x_m05.data.bz2, testsuite/regression/mgga_x_m05_2x.data.bz2, testsuite/regression/mgga_x_m06.data.bz2, testsuite/regression/mgga_x_m06_2x.data.bz2, testsuite/regression/mgga_x_m06_hf.data.bz2, testsuite/regression/mgga_x_m06_l.data.bz2, testsuite/regression/mgga_x_m08_hx.data.bz2, testsuite/regression/mgga_x_m08_so.data.bz2, testsuite/regression/mgga_x_pkzb.data.bz2, testsuite/regression/mgga_x_revtpss.data.bz2, testsuite/regression/mgga_x_rpp09.data.bz2, testsuite/regression/mgga_x_tau_hcth.data.bz2, testsuite/regression/mgga_x_tb09.data.bz2, testsuite/regression/mgga_x_tpss.data.bz2: Reset the regression tests, and added the new functionals 2012-11-23 12:18 marques * [r9683] src/hyb_mgga_xc_m05.c: Sorry, some names were wrong. 2012-11-23 10:43 marques * [r9682] src/hyb_mgga_xc_m05.c: Seems that I forgot this file 2012-11-23 10:37 marques * [r9681] src/Makefile.am, src/gga_x_ityh.c, src/gga_x_pw91.c, src/gga_xc_1w.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_o3lyp.c, src/mgga_c_b95.c, src/mgga_c_bc95.c, src/mgga_x_m05.c: Added a series of hybrid meta-ggas, namely XC_HYB_MGGA_XC_M05, XC_HYB_MGGA_XC_M05_2X, XC_HYB_MGGA_XC_BX88B95, XC_HYB_MGGA_XC_BX86B95, XC_HYB_MGGA_XC_PWX86B95, XC_HYB_MGGA_XC_BB1K, XC_HYB_MGGA_XC_MPW1B95, XC_HYB_MGGA_XC_MPWB1K, XC_HYB_MGGA_XC_X1B95, XC_HYB_MGGA_XC_XB1K. 2012-11-23 08:18 marques * [r9680] src/gga.c, src/gga_x_kt.c, src/gga_x_ssb_sw.c, src/gga_xc_1w.c, src/gga_xc_edf1.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_cam_b3lyp.c, src/hyb_gga_xc_hse.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/mgga.c, src/mix_func.c, src/util.c, src/util.h, src/xc.h: Added the possibility of having MGGAs that are mixtures of other functionals 2012-11-22 15:23 marques * [r9679] src/work_mgga_x.c: Bug correction: v2rhotau and friends should ahve 4 entries, not 3, and it is the last one that is the down-down. 2012-11-22 14:55 marques * [r9678] src/Makefile.am, src/mgga_c_b95.c: Added B95 correlation 2012-11-22 13:22 marques * [r9677] src/Makefile.am, src/gga_c_ft97.c, src/mgga_c_pkzb.c, src/mgga_c_tpss.c, src/stoll.c, src/util.h: Rewrote the TPSS correlation. 2012-11-21 14:21 marques * [r9667] src/Makefile.am, src/gga_c_pbe.c, src/mgga_c_pkzb.c, src/stoll.c, src/util.h: Added the correlation part of PKZB 2012-11-21 08:41 marques * [r9665] src/mgga_c_vsxc.c: Added the correlation part of M05 and M05-2X. 2012-11-20 21:42 dstrubbe * [r9662] testsuite/xc-consistency.c, testsuite/xc-regression.c: Removing superfluous and redundant declarations, flagged by ifort. 2012-11-20 13:44 marques * [r9652] src/gga_xc_b97.c, src/mgga_c_vsxc.c, src/util.h: Added the correlation part of M06, M06-L, M06-HF, and M06-2x 2012-11-19 14:31 marques * [r9651] src/Makefile.am, src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_tca.c, src/gga_xc_b97.c, src/lda_c_1d_csc.c, src/lda_c_1d_loos.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rc04.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/mgga_c_vsxc.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_gvt4.c, src/mgga_x_lta.c, src/mgga_x_m05.c, src/mgga_x_m06l.c, src/mgga_x_m08.c, src/mgga_x_pkzb.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/stoll.c, src/test.c, src/util.h, src/work_lda.c, src/work_mgga_c.c, src/work_mgga_x.c: Rewrote vsxc (correlation part) 2012-11-19 09:57 marques * [r9650] src/Makefile.am, src/gga_xc_b97.c, src/mgga_xc_vsxc.c, src/stoll.c, src/util.h, src/work_gga_becke.c: Rewrote becke 97 in order to remove the ugly work_gga_becke that was only used by one family of functionals. 2012-11-16 14:10 marques * [r9646] src/gga_c_op.c: Silly mistake. 2012-11-16 08:39 marques * [r9645] src/Makefile.am, src/mgga_x_m08.c: Added two M08 variants, _HX and _SO 2012-11-15 15:07 marques * [r9639] src/mgga_x_m05.c, src/mgga_x_m06l.c, src/util.h: Reorganize the M05/06 echange functionals and added the exchange part of m06, m06-hf, and m06-2x 2012-11-15 13:38 marques * [r9638] src/mgga_xc_vsxc.c: Updated constants in vsxc by comparison with nwchem 2012-11-15 13:25 marques * [r9637] src/Makefile.am, src/mgga_x_m05.c: Added the exchange part of M05 and M05-2X. 2012-11-15 09:41 marques * [r9636] src/mgga_x_pkzb.c: Sorry the previous constant seemed to be wrong 2012-11-15 09:38 marques * [r9635] src/mgga_x_pkzb.c: Semms that g95 does not understand what a constant expression is. 2012-11-15 08:43 marques * [r9634] src/util.h: Missing declaration. Thanks David. 2012-11-15 08:41 marques * [r9633] src/Makefile.am, src/mgga_x_pkzb.c, src/test.c: Added the exchange part of the PKZB meta-GGA. As a curious notice, I do remember trying to implement this in 2000, and giving up after 200 or 300 lines of code because it was too complicated (and did not give any significant difference in the potential). Today's routine is 50 lines long and took a couple fo hours to implement. 2012-11-14 20:16 dstrubbe * [r9628] src/lda_x.c: Unused variables. 2012-11-14 14:28 marques * [r9625] src/Makefile.am, src/gga_c_op.c, src/gga_x_g96.c, src/gga_x_ityh.c, src/util.h: Added a new family of functionals (one parameter GGAs) 2012-11-13 07:54 marques * [r9608] src/gga_x_lb.c: We treat LB as an exchange functional, even if technically this is not exactly the case. 2012-11-12 21:10 marques * [r9599] src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/xc.h: Small inconsistencies found by Tiago Cerqueira. 2012-11-12 20:23 marques * [r9598] src/gga_xc_b97.c, src/lda_c_vwn.c: Two bugs (one large one small) found by David. Can you please check that your icc does not complain now? Thanks. 2012-11-12 14:59 marques * [r9597] TODO, src/Makefile.am, src/expint_e1.c, src/gga_c_ft97.c, src/util.h, src/xc_config.h: Added the Fitalov & Thiel correlation (GGA). 2012-11-12 11:09 marques * [r9596] src/hyb_gga_xc_cam_b3lyp.c: Renamed TD_CAM_B3LYP to the correct TUNED_CAM_B3LYP. Thanks Fabien (again). 2012-10-26 19:31 marques * [r9533] src/gga_x_bpccac.c: Very silly mistake. Thanks David. 2012-10-26 14:26 marques * [r9532] src/gga_x_bpccac.c, src/gga_x_pw91.c: According to nwchem that seems to have contacted directly Carlo Adamo, there is a small misprint in the mpw91 constants in the original paper. I am now using the corrected constants. 2012-10-22 15:54 marques * [r9517] src/mgga_x_br89.c: I forgot a couple of factors of 2 in tb09. Thanks to Marjus Meitern for pointing it out. 2012-09-26 14:25 marques * [r9472] src/gga_c_pbe.c, src/work_gga_c.c: Added functional XC_GGA_C_SPBE 2012-09-26 13:34 marques * [r9471] src/Makefile.am, src/gga_x_kt.c, src/gga_x_ssb_sw.c, src/xc.h: Corrected bug in gga_xc_kt2 Added functionals XC_GGA_X_SSB_SW, XC_GGA_X_SSB, and XC_GGA_X_SSB_D 2012-09-25 07:57 marques * [r9467] src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_o3lyp.c: As I changed the default interpolation for the VWN_RPA one does not need to set it explicitly in the hybrids 2012-09-25 07:56 marques * [r9466] testsuite/regression/gga_xc_b97_gga1.data.bz2, testsuite/regression/gga_xc_hcth_407p.data.bz2, testsuite/regression/gga_xc_hcth_a.data.bz2, testsuite/regression/gga_xc_hcth_p14.data.bz2, testsuite/regression/gga_xc_hcth_p76.data.bz2, testsuite/regression/lda_c_vwn.data.bz2, testsuite/regression/lda_c_vwn_1.data.bz2, testsuite/regression/lda_c_vwn_2.data.bz2, testsuite/regression/lda_c_vwn_3.data.bz2, testsuite/regression/lda_c_vwn_4.data.bz2, testsuite/regression/lda_c_vwn_rpa.data.bz2: Added tests for the new functional from yesterday and today, and updated the VWN tests that had changed slightly the title 2012-09-25 07:52 marques * [r9465] src/gga_xc_b97.c, src/lda_c_vwn.c: Implemented all other versions of VWN (VWN1, VWN2, VWN3, VWN4), besides the 5 and the RPA that were already there. 2012-09-24 12:01 marques * [r9463] src/gga_xc_b97.c, src/util.h, src/work_gga_becke.c: Cleaned a bit the B97 functionals and added the functionals HCTH_A, B97_GGA1, HCTH_P14, HCTH_P76, and HCTH_407P 2012-09-21 09:45 marques * [r9460] testsuite/regression/gga_c_revtca.data.bz2, testsuite/regression/gga_c_tca.data.bz2, testsuite/regression/gga_x_bpccac.data.bz2, testsuite/regression/hyb_gga_xc_mb3lyp_rc04.data.bz2, testsuite/regression/lda_c_rc04.data.bz2, testsuite/regression/mgga_c_tpss.data.bz2, testsuite/regression/mgga_c_vsxc.data.bz2, testsuite/regression/mgga_x_bj06.data.bz2, testsuite/regression/mgga_x_br89.data.bz2, testsuite/regression/mgga_x_m06l.data.bz2, testsuite/regression/mgga_x_revtpss.data.bz2, testsuite/regression/mgga_x_rpp09.data.bz2, testsuite/regression/mgga_x_tb09.data.bz2: I reset the regression tests. They are not very well chosen for the meta-GGAs, I have to say... 2012-09-21 09:42 marques * [r9459] src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/test.c: Changed the definition of tau. Now tau_new = tau_old/2 2012-09-21 09:03 marques * [r9458] src/Makefile.am, src/gga_x_bpccac.c, src/gga_x_ityh.c, src/gga_x_pw91.c, src/util.h: Added a new functional, bpccac 2012-09-17 09:18 marques * [r9435] src/Makefile.am, src/gga_c_tca.c: Added two new GGA correlation functionals, LTA and revLTA 2012-09-14 11:30 marques * [r9412] src/hyb_gga_xc_b3lyp.c: Added a b3lyp-like hybrid based on rc04 2012-09-14 09:43 marques * [r9411] src/Makefile.am, src/lda_c_rc04.c: Added a new lda correlation functional, Ragot-Cortona 2012-09-08 15:37 marques * [r9377] src/gga_x_wc.c: This should fix the warning David was getting. 2012-09-07 13:40 marques * [r9366] src/lda_k_tf.c, src/work_gga_x.c, testsuite/regression/gga_k_absr1.data.bz2, testsuite/regression/gga_k_absr2.data.bz2, testsuite/regression/gga_k_apbe.data.bz2, testsuite/regression/gga_k_baltin.data.bz2, testsuite/regression/gga_k_dk.data.bz2, testsuite/regression/gga_k_ernzerhof.data.bz2, testsuite/regression/gga_k_fr_b88.data.bz2, testsuite/regression/gga_k_fr_pw86.data.bz2, testsuite/regression/gga_k_ge2.data.bz2, testsuite/regression/gga_k_golden.data.bz2, testsuite/regression/gga_k_gp85.data.bz2, testsuite/regression/gga_k_gr.data.bz2, testsuite/regression/gga_k_lc94.data.bz2, testsuite/regression/gga_k_lieb.data.bz2, testsuite/regression/gga_k_llp.data.bz2, testsuite/regression/gga_k_ludena.data.bz2, testsuite/regression/gga_k_ol1.data.bz2, testsuite/regression/gga_k_ol2.data.bz2, testsuite/regression/gga_k_pearson.data.bz2, testsuite/regression/gga_k_perdew.data.bz2, testsuite/regression/gga_k_thakkar.data.bz2, testsuite/regression/gga_k_tw1.data.bz2, testsuite/regression/gga_k_tw2.data.bz2, testsuite/regression/gga_k_tw3.data.bz2, testsuite/regression/gga_k_tw4.data.bz2, testsuite/regression/gga_k_vjks.data.bz2, testsuite/regression/gga_k_vsk.data.bz2, testsuite/regression/gga_k_vw.data.bz2, testsuite/regression/gga_k_yt65.data.bz2, testsuite/regression/lda_k_lp.data.bz2, testsuite/regression/lda_k_tf.data.bz2: Started changing the definition of tau in libxc. The new tau is the old tau/2, i.e. now our tau is the correct kinetic energy density. 2012-09-07 13:28 marques * [r9365] src/gga_xc_th.c, testsuite/regression/gga_c_optc.data.bz2, testsuite/regression/gga_k_golden.data.bz2, testsuite/regression/gga_k_lc94.data.bz2, testsuite/regression/gga_k_lieb.data.bz2, testsuite/regression/gga_k_ol1.data.bz2, testsuite/regression/gga_k_ol2.data.bz2, testsuite/regression/gga_x_ityh.data.bz2, testsuite/regression/gga_x_ol2.data.bz2, testsuite/regression/gga_x_rpw86.data.bz2, testsuite/regression/gga_xc_th1.data.bz2, testsuite/regression/gga_xc_th2.data.bz2, testsuite/regression/gga_xc_th3.data.bz2, testsuite/regression/gga_xc_th4.data.bz2, testsuite/regression/gga_xc_th_fc.data.bz2, testsuite/regression/gga_xc_th_fcfo.data.bz2, testsuite/regression/gga_xc_th_fco.data.bz2, testsuite/regression/gga_xc_th_fl.data.bz2, testsuite/regression/hyb_gga_xc_bhandh.data.bz2, testsuite/regression/hyb_gga_xc_bhandhlyp.data.bz2, testsuite/regression/hyb_gga_xc_cam_b3lyp.data.bz2, testsuite/regression/hyb_gga_xc_td_cam_b3lyp.data.bz2, testsuite/regression/lda_c_1d_loos.data.bz2, testsuite/regression/mgga_c_tpss.data.bz2, testsuite/regression/mgga_x_tpss.data.bz2: Reset the regression tests. Most of the failing cases were trivial (the funny characters in the reference), but I do not trust much the _th family for now. 2012-09-05 18:51 dstrubbe * [r9337] m4/fc_integer.m4: m4/fc_integer.m4 in libxc is an exact copy of the one in Octopus. Therefore, I am backporting my changes in r9308 and r9309 to libxc, for improved robustness and ability to cross-compile. 2012-09-04 23:00 dstrubbe * [r9320] src/functionals.c, src/work_gga_c.c: Libxc: * Fixing an apparent bug from r9215 -- one occurrence of 'order' was not changed to 'r.order' and as a result was a variable being used without initialization (which could cause the function to return without computing). * Misspelling. * Fixing apparent mistake in return type, as signalled by the compiler warning 'missing return statement at end of non-void function' for xc_hyb_cam_coef. 2012-09-04 22:29 dstrubbe * [r9317] src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_tflw.c, src/gga_x_pw86.c, src/gga_x_pw91.c: Fixing some peculiar characters in place of dashes in libxc, which cause this warning from ifort: invalid multibyte character sequence 2012-09-04 22:13 xavier * [r9315] src/special_functions.c, src/util.h: Moved the definition of cheb_eval to util.h, so xlc is happy. 2012-08-01 13:53 marques * [r9222] src/lda_x.c: According to some people, one has to write the attenuation function differently in order to limit the numerical errors... 2012-08-01 08:10 marques * [r9221] src/gga_x_ityh.c: Corrected what seemed to me as a bug... 2012-08-01 07:51 marques * [r9220] src/Makefile.am, src/lda_c_1d_loos.c: Added a new LDA functional for 1D systems 2012-07-27 07:57 micael * [r9217] src/mgga_c_tpss.c, src/mgga_x_tpss.c: * Fixed several bugs in the TPSS functional. 2012-07-27 07:54 marques * [r9216] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_optc.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_wi.c, src/gga_c_wl.c, src/gga_xc_th.c, src/util.h, src/work_gga_c.c: Simplyfied the interfaces to the GGA correlation functionals. There were too many arguments, and if one day I do implement kxc, then the interface would probably be more than 10 lines long! 2012-07-26 08:18 marques * [r9215] src/Makefile.am, src/gga_c_optc.c, src/gga_c_pw91.c, src/util.h: Added the opc_c GGA functional. 2012-07-19 11:53 marques * [r9206] src/hyb_gga_xc_b1wc.c: Another bug found by Fabien 2012-07-18 14:02 marques * [r9204] src/hyb_gga_xc_cam_b3lyp.c: Bugs found by Fabien. 2012-07-18 10:55 marques * [r9203] src/hyb_gga_xc_b1wc.c: Added Becke Half-and-Half and a variation of it. These functionals are in Gaussian. 2012-07-18 08:38 marques * [r9202] src/hyb_gga_xc_cam_b3lyp.c: With the debugging of Fabien maybe CM-B3LYP will work now. 2012-07-14 21:29 marques * [r9200] src/functionals.c, src/xc.h: functional_get_number needs only a const char * not a char *. Thanks to Jussi Lehtola for this. 2012-06-14 13:11 mjv500 * [r9124] src/functionals.c, src/xc.h, src/xc_f.c: back to function for hyb_exx_coeff 2012-06-14 06:14 mjv500 * [r9123] src/functionals.c, src/xc.h, src/xc_f.c: intermediate patch for libxc interface of hyb_exx_coef - still not fixed. Miguel, please have a look 2012-06-06 12:33 marques * [r9108] TODO, configure.ac, testsuite/xc-consistency.c: Now feenableexcept is checked for, to make all your apple lovers happy. 2012-06-04 10:22 marques * [r9106] src/Makefile.am, src/hyb_gga_xc_cam_b3lyp.c: Added CAM-B3LYP. Please handle with care, as I am not sure at all of the actual definition of the functional. 2012-06-04 07:32 marques * [r9104] src/lda_c_2d_prm.c, src/lda_x.c, testsuite/xc-consistency.c: Small fixes 2012-06-01 21:30 marques * [r9095] src/Makefile.am, src/gga_x_b88.c, src/gga_x_ityh.c, src/lda_x.c, src/util.h, src/xc.h: Added a generic way to make short-range exchange GGAs. 2012-06-01 14:25 marques * [r9092] src/functionals.c, src/gga.c, src/gga_x_sogga11.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_hse.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/xc.h, testsuite/regression/hyb_gga_xc_hjs_b88.data.bz2, testsuite/regression/hyb_gga_xc_hjs_b97x.data.bz2, testsuite/regression/hyb_gga_xc_hjs_pbe.data.bz2, testsuite/regression/hyb_gga_xc_hjs_pbe_sol.data.bz2, testsuite/regression/hyb_gga_xc_hse03.data.bz2, testsuite/regression/hyb_gga_xc_hse06.data.bz2, testsuite/xc-regression.c: Hope this fixes compilation. Better interface to CAM functionals 2012-06-01 13:49 marques * [r9091] TODO, src/functionals.c, src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_wi.c, src/gga_c_wl.c, src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_c09x.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_hjs.c, src/gga_x_htbs.c, src/gga_x_kt.c, src/gga_x_lb.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_sogga11.c, src/gga_x_wc.c, src/gga_x_wpbeh.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_th.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_hse.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/lda.c, src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/libxc_master.F90, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/mix_func.c, src/util.h, src/work_gga_becke.c, src/work_gga_c.c, src/work_gga_x.c, src/work_lda.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c, testsuite/regression/gga_x_hjs_b88.data.bz2, testsuite/regression/gga_x_hjs_b97x.data.bz2, testsuite/regression/gga_x_hjs_pbe.data.bz2, testsuite/regression/gga_x_hjs_pbe_sol.data.bz2, testsuite/regression/hyb_gga_xc_hjs_b88.data.bz2, testsuite/regression/hyb_gga_xc_hjs_b97x.data.bz2, testsuite/regression/hyb_gga_xc_hjs_pbe.data.bz2, testsuite/regression/hyb_gga_xc_hjs_pbe_sol.data.bz2, testsuite/xc-consistency.c: Spring cleaning in libxc. Got rid of several code and simplified the structure of the library. Changed the default screening of the HJS. 2012-05-31 14:35 marques * [r9090] src/gga_x_wpbeh.c: Added another rescaling function (not used by now) 2012-05-31 13:08 marques * [r9089] testsuite/regression/gga_c_am05.data.bz2, testsuite/regression/gga_c_apbe.data.bz2, testsuite/regression/gga_c_lm.data.bz2, testsuite/regression/gga_c_lyp.data.bz2, testsuite/regression/gga_c_p86.data.bz2, testsuite/regression/gga_c_pbe.data.bz2, testsuite/regression/gga_c_pbe_jrgx.data.bz2, testsuite/regression/gga_c_pbe_sol.data.bz2, testsuite/regression/gga_c_pw91.data.bz2, testsuite/regression/gga_c_rge2.data.bz2, testsuite/regression/gga_c_sogga11.data.bz2, testsuite/regression/gga_c_sogga11_x.data.bz2, testsuite/regression/gga_c_wi.data.bz2, testsuite/regression/gga_c_wi0.data.bz2, testsuite/regression/gga_c_wl.data.bz2, testsuite/regression/gga_c_xpbe.data.bz2, testsuite/regression/gga_k_gp85.data.bz2, testsuite/regression/gga_k_ludena.data.bz2, testsuite/regression/gga_k_ol1.data.bz2, testsuite/regression/gga_k_ol2.data.bz2, testsuite/regression/gga_k_thakkar.data.bz2, testsuite/regression/gga_k_vw.data.bz2, testsuite/regression/gga_x_am05.data.bz2, testsuite/regression/gga_x_hjs_b88.data.bz2, testsuite/regression/gga_x_hjs_b97x.data.bz2, testsuite/regression/gga_x_hjs_pbe.data.bz2, testsuite/regression/gga_x_hjs_pbe_sol.data.bz2, testsuite/regression/gga_x_lag.data.bz2, testsuite/regression/gga_x_ol2.data.bz2, testsuite/regression/gga_x_wpbeh.data.bz2, testsuite/regression/gga_xc_b97.data.bz2, testsuite/regression/gga_xc_b97_1.data.bz2, testsuite/regression/gga_xc_b97_2.data.bz2, testsuite/regression/gga_xc_b97_3.data.bz2, testsuite/regression/gga_xc_b97_d.data.bz2, testsuite/regression/gga_xc_b97_k.data.bz2, testsuite/regression/gga_xc_edf1.data.bz2, testsuite/regression/gga_xc_hcth_120.data.bz2, testsuite/regression/gga_xc_hcth_147.data.bz2, testsuite/regression/gga_xc_hcth_407.data.bz2, testsuite/regression/gga_xc_hcth_93.data.bz2, testsuite/regression/gga_xc_mohlyp.data.bz2, testsuite/regression/gga_xc_mohlyp2.data.bz2, testsuite/regression/gga_xc_mpwlyp1w.data.bz2, testsuite/regression/gga_xc_pbe1w.data.bz2, testsuite/regression/gga_xc_pbelyp1w.data.bz2, testsuite/regression/gga_xc_sb98_1a.data.bz2, testsuite/regression/gga_xc_sb98_1b.data.bz2, testsuite/regression/gga_xc_sb98_1c.data.bz2, testsuite/regression/gga_xc_sb98_2a.data.bz2, testsuite/regression/gga_xc_sb98_2b.data.bz2, testsuite/regression/gga_xc_sb98_2c.data.bz2, testsuite/regression/gga_xc_th1.data.bz2, testsuite/regression/gga_xc_th2.data.bz2, testsuite/regression/gga_xc_th3.data.bz2, testsuite/regression/gga_xc_th4.data.bz2, testsuite/regression/gga_xc_th_fc.data.bz2, testsuite/regression/gga_xc_th_fcfo.data.bz2, testsuite/regression/gga_xc_th_fco.data.bz2, testsuite/regression/gga_xc_xlyp.data.bz2, testsuite/regression/hyb_gga_xc_b1lyp.data.bz2, testsuite/regression/hyb_gga_xc_b1pw91.data.bz2, testsuite/regression/hyb_gga_xc_b1wc.data.bz2, testsuite/regression/hyb_gga_xc_b3lyp.data.bz2, testsuite/regression/hyb_gga_xc_b3p86.data.bz2, testsuite/regression/hyb_gga_xc_b3pw91.data.bz2, testsuite/regression/hyb_gga_xc_b97.data.bz2, testsuite/regression/hyb_gga_xc_b97_1.data.bz2, testsuite/regression/hyb_gga_xc_b97_2.data.bz2, testsuite/regression/hyb_gga_xc_b97_3.data.bz2, testsuite/regression/hyb_gga_xc_b97_k.data.bz2, testsuite/regression/hyb_gga_xc_hjs_b88.data.bz2, testsuite/regression/hyb_gga_xc_hjs_b97x.data.bz2, testsuite/regression/hyb_gga_xc_hjs_pbe.data.bz2, testsuite/regression/hyb_gga_xc_hjs_pbe_sol.data.bz2, testsuite/regression/hyb_gga_xc_hse03.data.bz2, testsuite/regression/hyb_gga_xc_hse06.data.bz2, testsuite/regression/hyb_gga_xc_mpw1k.data.bz2, testsuite/regression/hyb_gga_xc_mpw1pw.data.bz2, testsuite/regression/hyb_gga_xc_mpw3lyp.data.bz2, testsuite/regression/hyb_gga_xc_mpw3pw.data.bz2, testsuite/regression/hyb_gga_xc_o3lyp.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1c.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_gga_xc_x3lyp.data.bz2, testsuite/regression/lda_c_xalpha.data.bz2, testsuite/regression/lda_x.data.bz2, testsuite/regression/lda_x_1d.data.bz2, testsuite/regression/mgga_x_2d_prhg07.data.bz2, testsuite/regression/mgga_x_2d_prhg07_prp10.data.bz2, testsuite/regression/mgga_x_m06l.data.bz2, testsuite/regression/mgga_x_tb09.data.bz2: I reset the regression tests that changed after Micael changed the thresholds for the functionals. Please next do not forget to reset the regression tests. 2012-05-31 12:48 marques * [r9088] src/hyb_gga_xc_hse.c: Added the hybrid forms of hjs 2012-05-31 12:25 marques * [r9087] src/lda_x.c, src/util.h: Added the range-separated exchange LDA 2012-05-30 09:29 marques * [r9086] src/gga_x_wpbeh.c, src/libxc_master.F90: Added fortran interface to HJS 2012-05-23 13:03 marques * [r9075] src/gga_x_wpbeh.c: Sorry had left a debug line 2012-05-23 12:45 marques * [r9074] src/gga_x_wpbeh.c: A few bugs corrected in HSE 2012-05-16 14:27 marques * [r9072] src/gga_x_hjs.c: Added other versions of this functional. 2012-05-16 14:14 marques * [r9071] src/Makefile.am, src/gga_x_hjs.c, src/util.h, src/xc.h: Added another short-range form of the PBE 2012-05-11 15:10 marques * [r9070] src/Makefile.am, src/bessel.c, src/expint_e1.c, src/lda_x_1d.c, src/mgga_x_2d_prhg07.c, src/special_functions.c, src/test.c, src/util.h: Rewrote the bessel functions in order to have proper double precision 2012-05-11 09:08 marques * [r9069] src/gga_x_wpbeh.c, src/lda_x_1d.c, src/special_functions.c, src/util.h: Implemented a more precise version of the exponential integral 2012-05-10 11:39 marques * [r9066] src/libxc_master.F90, src/xc_f.c: Added Fortran interface to hse set par routines 2012-05-10 11:33 marques * [r9065] src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: Forgot to rename a couple of routines 2012-05-10 11:31 marques * [r9064] src/Makefile.am, src/gga_x_pbe_sr.c, src/gga_x_wpbeh.c, src/hyb_gga_xc_hse.c: Renamed pbe_sr to wpbeh as it is commonly called. Now HSE if based on PBEh and not on PBE 2012-05-07 22:18 marques * [r9062] src/hyb_gga_xc_hse.c: Sorry, one c too much 2012-05-07 21:58 marques * [r9061] src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: HSE is an xc functional, not an x functional 2012-05-07 09:50 marques * [r9060] src/hyb_gga_xc_hse.c: Bug found by F. Bruneval fixed 2012-05-04 10:00 marques * [r9058] src/lda_x.c, src/mgga.c: A couple of bugs found by Micael 2012-05-04 09:43 marques * [r9057] src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_m06l.c: Small bug fixes 2012-05-03 14:36 marques * [r9056] src/hyb_gga_xc_hse.c: Clarified a comment 2012-05-03 14:07 marques * [r9055] src/gga_x_pbe_sr.c: Now xc-consistency tells me that the derivatives are OK. There was a small bug that I fixed. 2012-05-03 13:13 marques * [r9054] src/Makefile.am, src/gga_x_pbe_sr.c, src/hyb_gga_x_hse.c, src/hyb_gga_xc_hse.c, src/util.h, src/xc.h: Copied the first derivatives from espresso and rearranged the code. I still do not trust the first derivatives, so beware! 2012-05-02 15:23 marques * [r9053] src/hyb_gga_x_hse.c: This should make some C compilers happy 2012-05-02 14:31 marques * [r9052] src/lda_x.c, src/libxc_master.F90, src/xc_f.c: I better add some work I had some in the range seperated LDAs, or libxc will not compile. WARNING, there is a change in the API in order to add the range separation */ 2012-05-02 14:29 marques * [r9051] src/Makefile.am, src/hyb_gga_x_hse.c, src/util.h, src/xc.h: Added the exc for the local part of HSE. I shamelessly adapted the code from espresso. 2012-04-26 12:36 micael * [r9042] README: * More information and some cosmetic changes to the libxc README file. 2012-04-25 09:51 marques * [r9041] README: Some comments on how the files are organized in libxc 2012-04-17 14:48 micael * [r9026] src/work_lda.c: * Reverted r9022, as that change is only valid for exchange functionals. 2012-04-17 09:56 micael * [r9025] testsuite/xc-get_data.c: * Updated xc-get_data utility to work with MGGA's. 2012-04-17 08:46 micael * [r9024] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_wi.c, src/gga_c_wl.c, src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_c09x.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_htbs.c, src/gga_x_kt.c, src/gga_x_lb.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_sogga11.c, src/gga_x_wc.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_th.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c: Updated GGA and hybrids thresholds. 2012-04-17 08:45 micael * [r9023] src/work_lda.c: * Now vxc[is] is zero if rho[is] is below threshold. 2012-04-17 08:43 micael * [r9022] src/util.c: * The value of the density is not checked anymore when calculating zeta, as this should be done outside this routine. 2012-04-17 08:40 micael * [r9021] src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c: * Updated thresholds for the LDA functionals. 2012-04-17 08:39 micael * [r9020] src/mgga_c_tpss.c: * Bug fix: TPSS correlation was returning NAN's when the density was zero. 2012-03-28 13:22 marques * [r8943] src/work_gga_becke.c, testsuite/regression/gga_xc_b97.data.bz2, testsuite/regression/gga_xc_b97_1.data.bz2, testsuite/regression/gga_xc_b97_2.data.bz2, testsuite/regression/gga_xc_b97_3.data.bz2, testsuite/regression/gga_xc_b97_d.data.bz2, testsuite/regression/gga_xc_b97_k.data.bz2, testsuite/regression/gga_xc_hcth_120.data.bz2, testsuite/regression/gga_xc_hcth_147.data.bz2, testsuite/regression/gga_xc_hcth_407.data.bz2, testsuite/regression/gga_xc_hcth_93.data.bz2, testsuite/regression/gga_xc_sb98_1a.data.bz2, testsuite/regression/gga_xc_sb98_1b.data.bz2, testsuite/regression/gga_xc_sb98_1c.data.bz2, testsuite/regression/gga_xc_sb98_2a.data.bz2, testsuite/regression/gga_xc_sb98_2b.data.bz2, testsuite/regression/gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_gga_xc_b97.data.bz2, testsuite/regression/hyb_gga_xc_b97_1.data.bz2, testsuite/regression/hyb_gga_xc_b97_2.data.bz2, testsuite/regression/hyb_gga_xc_b97_3.data.bz2, testsuite/regression/hyb_gga_xc_b97_k.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1c.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2c.data.bz2: Still one bug (not the last one, for sure) 2012-03-28 13:07 marques * [r8942] src/mgga_x_br89.c, src/work_gga_becke.c, testsuite/regression/gga_x_am05.data.bz2, testsuite/regression/gga_xc_b97.data.bz2, testsuite/regression/gga_xc_b97_1.data.bz2, testsuite/regression/gga_xc_b97_2.data.bz2, testsuite/regression/gga_xc_b97_3.data.bz2, testsuite/regression/gga_xc_b97_d.data.bz2, testsuite/regression/gga_xc_b97_k.data.bz2, testsuite/regression/gga_xc_hcth_120.data.bz2, testsuite/regression/gga_xc_hcth_147.data.bz2, testsuite/regression/gga_xc_hcth_407.data.bz2, testsuite/regression/gga_xc_hcth_93.data.bz2, testsuite/regression/gga_xc_sb98_1a.data.bz2, testsuite/regression/gga_xc_sb98_1b.data.bz2, testsuite/regression/gga_xc_sb98_1c.data.bz2, testsuite/regression/gga_xc_sb98_2a.data.bz2, testsuite/regression/gga_xc_sb98_2b.data.bz2, testsuite/regression/gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_gga_xc_b97.data.bz2, testsuite/regression/hyb_gga_xc_b97_1.data.bz2, testsuite/regression/hyb_gga_xc_b97_2.data.bz2, testsuite/regression/hyb_gga_xc_b97_3.data.bz2, testsuite/regression/hyb_gga_xc_b97_k.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1c.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2c.data.bz2, testsuite/regression/mgga_x_bj06.data.bz2, testsuite/regression/mgga_x_br89.data.bz2, testsuite/regression/mgga_x_rpp09.data.bz2, testsuite/regression/mgga_x_tb09.data.bz2: Solved a couple of bugs that were leading to NaNs in the values of functionals 2012-03-27 20:37 dstrubbe * [r8934] src/get_funcs.pl, testsuite/xc-reset-regression, testsuite/xc-run_testsuite: Using the more portable /usr/bin/env for first line of scripts. Most are doing this already. 2012-03-22 15:52 micael * [r8927] Makefile.am: * Removed DONE file from Makefile. 2012-03-22 15:31 micael * [r8926] PACKAGING, README: * Updated PACKAGING and README files 2012-03-22 15:30 micael * [r8925] AUTHORS, DONE, NEWS: * Updated NEWS and AUTHORS files and removed the very outdated DONE file. 2012-03-22 14:05 marques * [r8924] ChangeLog: New changelog 2012-03-09 09:32 micael * [r8911] src/mgga_x_br89.c: * Reverted unintended changed. 2012-03-09 09:30 micael * [r8910] src/mgga_x_br89.c: * Updated the thresholds for the BJ06 and RPP10 functionals. 2012-02-04 20:50 dstrubbe * [r8840] README: Two trivial changes. 2012-02-03 18:04 micael * [r8839] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_c_sogga11.c, src/gga_c_wi.c, src/gga_c_wl.c, src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_c09x.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_htbs.c, src/gga_x_kt.c, src/gga_x_lb.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_sogga11.c, src/gga_x_wc.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_th.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_gombas.c, src/lda_c_hl.c, src/lda_c_ml1.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/work_gga_becke.c, src/work_gga_c.c, src/work_gga_x.c, src/work_lda.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h: * The thresholds of the density, density gradient, and kinetic energy density are now part of the definition of a functional. The idea is that each functional can have different thresholds, although at the moment they are the same for all of them. 2012-01-24 18:15 dstrubbe * [r8800] src: Set svn:ignore for new file funcs_hyb_mgga.c in libxc. 2012-01-24 10:35 marques * [r8796] src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/util.h, src/work_mgga_x.c: Got rid of unelegant vrho0 in the meta-GGAs 2012-01-24 10:29 marques * [r8795] src/get_funcs.pl, src/mgga.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/util.h, src/work_lda.c, src/work_mgga_x.c, src/xc.h: Some reorganization of the meta-gga code 2012-01-23 14:34 marques * [r8791] src/gga_c_sogga11.c, testsuite/regression/gga_c_sogga11.data.bz2, testsuite/regression/gga_c_sogga11_x.data.bz2: Added the correlation part of the sogga11-x functional. I just realized that I have 100 GGA functionals implemented. I am starting to have problems with the numering ;) 2012-01-23 14:19 marques * [r8790] src/get_funcs.pl, src/gga_x_sogga11.c, testsuite/regression/gga_c_apbe.data.bz2, testsuite/regression/gga_c_rge2.data.bz2, testsuite/regression/gga_k_pearson.data.bz2, testsuite/regression/gga_x_c09x.data.bz2, testsuite/regression/gga_x_sogga11.data.bz2, testsuite/regression/hyb_gga_x_sogga11_x.data.bz2, testsuite/regression/lda_c_gombas.data.bz2, testsuite/regression/lda_x_1d.data.bz2: *) Added the sogga11-x hybrid (exchange part) *) cleaned the regression tests. All the failures were related to change in references or similar stuff 2012-01-09 15:20 marques * [r8749] src/Makefile.am, src/gga_x_c09x.c: Added the new GGA functional of Cooper 2011-12-07 02:33 dstrubbe * [r8667] src/util.h: ifort 12.0 refuses to compile the inline functions: /bin/sh ../libtool --tag=CC --mode=link mpicc -O3 -o xc-get_data xc_get_data-xc-get_data.o -L../src/ -lxc -lm libtool: link: mpicc -O3 -o xc-get_data xc_get_data-xc-get_data.o -L/global/home/users/dstrubbe/octopus/libxc/src /global/home/users/dstrubbe/octopus/libxc/src/.libs/libxc.a -lm /global/software/centos-5.x86_64/modules/intel/composerxe-2011.1.107/lib/intel64/libimf.so: warning: warning: feupdateenv is not implemented and will always fail /global/home/users/dstrubbe/octopus/libxc/src/.libs/libxc.a(gga_c_pbe.o): In function `work_gga_c': gga_c_pbe.c:(.text+0x3b0): undefined reference to `xc_lda_c_pw_func' /global/home/users/dstrubbe/octopus/libxc/src/.libs/libxc.a(gga_c_p86.o): In function `work_gga_c': gga_c_p86.c:(.text+0x389): undefined reference to `xc_lda_c_pz_func' /global/home/users/dstrubbe/octopus/libxc/src/.libs/libxc.a(gga_c_pw91.o): In function `work_gga_c': gga_c_pw91.c:(.text+0x40b): undefined reference to `xc_lda_c_pw_func' /global/home/users/dstrubbe/octopus/libxc/src/.libs/libxc.a(gga_c_am05.o): In function `work_gga_c': gga_c_am05.c:(.text+0x37a): undefined reference to `xc_lda_c_pw_func' /global/home/users/dstrubbe/octopus/libxc/src/.libs/libxc.a(gga_c_lm.o): In function `work_gga_c': gga_c_lm.c:(.text+0x3cf): undefined reference to `xc_lda_c_hl_func' /global/home/users/dstrubbe/octopus/libxc/src/.libs/libxc.a(gga_c_sogga11.o): In function `work_gga_c': gga_c_sogga11.c:(.text+0x445): undefined reference to `xc_lda_c_pw_func' make[1]: *** [xc-get_data] Error 1 make[1]: Leaving directory `/global/home/users/dstrubbe/octopus/libxc/testsuite' make: *** [install-recursive] Error 1 2011-12-06 15:31 marques * [r8663] src/lda_c_1d_csc.c, testsuite/regression/lda_c_1d_csc.data.bz2: Added fxc to the CSC functional 2011-11-30 09:43 fulvio * [r8643] INSTALL: Reverted accidental changes in INSTALL files 2011-11-29 17:22 fulvio * [r8642] INSTALL: Included Lorenzo's implementation of jelli slab + a small bugfix (thanks to Lorenzo) 2011-11-28 21:15 dstrubbe * [r8641] src/Makefile.am: Missing dependencies in libxc. 2011-11-19 06:08 xavier * [r8590] testsuite/xc-regression.c: Removed a C++ style comment. 2011-10-10 13:17 marques * [r8375] src/special_functions.c: Small bug found by Martin Persson 2011-09-07 05:40 dstrubbe * [r8265] m4/fc_integer.m4: On MacOS, directories can be produced by when the try build fails, and we need to do rm -rf to remove them. 2011-09-05 07:40 dstrubbe * [r8260] src/lda_c_gombas.c: Restored proper German title, and added Wien to publication location for Gombas's book. 2011-09-05 06:18 dstrubbe * [r8259] src/lda_c_gombas.c: Typo in reference. 2011-09-05 04:47 dstrubbe * [r8258] src/gga_xc_th.c, src/mgga_c_tpss.c, src/util.h, src/work_gga_becke.c, src/work_gga_c.c, src/work_mgga_c.c, src/work_mgga_x.c: More explicit casts and a missing macro call. 2011-09-04 23:32 dstrubbe * [r8257] src/lda_c_2d_prm.c, src/work_gga_x.c, src/work_lda.c: Errors in pointer casting that g++ 4.5 will not accept. 2011-08-23 18:55 dstrubbe * [r8220] src/gga_k_pearson.c, src/lda_x_1d.c: Tobias Burnus' patch to libxc references. 2011-08-22 14:34 micael * [r8213] src/gga_c_pbe.c: * Bug fix: some GGA correlations were tagged as exchange functionals. 2011-07-29 09:46 marques * [r8124] TODO, src/Makefile.am, src/gga_xc_th.c, src/test.c, testsuite/regression/gga_c_lm.data.bz2, testsuite/regression/gga_c_sogga11.data.bz2, testsuite/regression/gga_c_wi0.data.bz2, testsuite/regression/gga_x_sogga.data.bz2, testsuite/regression/gga_x_sogga11.data.bz2, testsuite/regression/gga_xc_th1.data.bz2, testsuite/regression/gga_xc_th2.data.bz2, testsuite/regression/gga_xc_th3.data.bz2, testsuite/regression/gga_xc_th4.data.bz2, testsuite/regression/gga_xc_th_fc.data.bz2, testsuite/regression/gga_xc_th_fcfo.data.bz2, testsuite/regression/gga_xc_th_fco.data.bz2, testsuite/regression/gga_xc_th_fl.data.bz2, testsuite/xc-reference.pl: Added the TH family of xc functionals. Updated the regression tests. 2011-07-28 19:19 xavier * [r8120] src/xc.h: Fixed a comment. 2011-07-28 12:38 marques * [r8119] src/gga_c_lm.c: Added the spin-polarized version of the LM functional 2011-07-26 10:00 marques * [r8111] src/gga_c_wi.c: Added another version of the WI functional 2011-07-25 12:37 marques * [r8108] src/gga.c, src/gga_x_kt.c, src/gga_xc_1w.c, src/gga_xc_edf1.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c: Some changes for libxc to compile in single precision. Thanks Alberto. 2011-07-23 16:49 marques * [r8106] src/work_gga_becke.c: Sorry, bad fix last time 2011-07-23 16:41 marques * [r8105] src/gga_c_sogga11.c, src/gga_x_sogga11.c, src/gga_xc_edf1.c, src/work_gga_becke.c: Bug fix: becke gga c functionals were wrong when called with a list of values. Thanks to Damien Caliste. 2011-07-21 12:25 marques * [r8104] src/Makefile.am, src/gga_c_sogga11.c, testsuite/regression/gga_c_sogga11.data.bz2: Added the correlation part of the SOGGA11 functional 2011-07-20 10:23 xavier * [r8100] testsuite/Makefile.am, testsuite/xc-run_testsuite: Now the libxc testsuite works with VPATHs. (But I get FAILs in most tests). 2011-07-20 10:03 xavier * [r8099] src/gga_x_sogga11.c: This should fix the libxc compilation issue. 2011-07-20 08:56 marques * [r8098] src/Makefile.am, src/gga_x_sogga11.c, src/util.h, testsuite/regression/gga_x_sogga11.data.bz2: Added a new functional, SOGGA11 (in press). I check this functional against the reference implementation of Truhlar (that was very badly programmed, and impossible to compile) 2011-07-19 23:13 dstrubbe * [r8095] src, testsuite: Set svn:ignore for new generated files in libxc. 2011-07-19 11:41 marques * [r8092] TODO, src/gga_x_rpbe.c, src/gga_xc_edf1.c, src/util.h, src/xc.h, testsuite/regression/gga_x_optpbe_vdw.data.bz2, testsuite/regression/gga_x_rpbe.data.bz2, testsuite/regression/gga_x_sogga.data.bz2, testsuite/regression/gga_xc_mohlyp.data.bz2, testsuite/regression/gga_xc_mohlyp2.data.bz2: Added the SOGGA functional Changed the precision of RPBE. Now it uses the same constants as PBE Fixed a serious bug in optpbe_vdw 2011-07-17 18:48 marques * [r8084] src/gga_x_optx.c, src/gga_xc_edf1.c, src/util.h, src/xc.h: Added two new functionals, MOHLYP and MOHLYP2 2011-07-16 18:51 xavier * [r8079] testsuite/Makefile.am: This fixes libxc compilation with VPATH. 2011-07-15 12:39 marques * [r8078] testsuite/regression/lca_lch.data.bz2, testsuite/regression/lca_omc.data.bz2, testsuite/xc-regression.c, testsuite/xc-reset-regression, testsuite/xc-run_testsuite: Now make check actually does something interesting and meaninful 2011-07-15 12:18 marques * [r8077] ChangeLog, src/Makefile.am, src/get_funcs.pl, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda_c_2d_prm.c, src/util.h, src/xc.h, src/xc_f.c, testsuite/Makefile.am, testsuite/regression, testsuite/regression/gga_c_am05.data.bz2, testsuite/regression/gga_c_apbe.data.bz2, testsuite/regression/gga_c_lm.data.bz2, testsuite/regression/gga_c_lyp.data.bz2, testsuite/regression/gga_c_p86.data.bz2, testsuite/regression/gga_c_pbe.data.bz2, testsuite/regression/gga_c_pbe_jrgx.data.bz2, testsuite/regression/gga_c_pbe_sol.data.bz2, testsuite/regression/gga_c_pw91.data.bz2, testsuite/regression/gga_c_rge2.data.bz2, testsuite/regression/gga_c_wi.data.bz2, testsuite/regression/gga_c_wl.data.bz2, testsuite/regression/gga_c_xpbe.data.bz2, testsuite/regression/gga_k_absr1.data.bz2, testsuite/regression/gga_k_absr2.data.bz2, testsuite/regression/gga_k_apbe.data.bz2, testsuite/regression/gga_k_baltin.data.bz2, testsuite/regression/gga_k_dk.data.bz2, testsuite/regression/gga_k_ernzerhof.data.bz2, testsuite/regression/gga_k_fr_b88.data.bz2, testsuite/regression/gga_k_fr_pw86.data.bz2, testsuite/regression/gga_k_ge2.data.bz2, testsuite/regression/gga_k_golden.data.bz2, testsuite/regression/gga_k_gp85.data.bz2, testsuite/regression/gga_k_gr.data.bz2, testsuite/regression/gga_k_lc94.data.bz2, testsuite/regression/gga_k_lieb.data.bz2, testsuite/regression/gga_k_llp.data.bz2, testsuite/regression/gga_k_ludena.data.bz2, testsuite/regression/gga_k_ol1.data.bz2, testsuite/regression/gga_k_ol2.data.bz2, testsuite/regression/gga_k_pearson.data.bz2, testsuite/regression/gga_k_perdew.data.bz2, testsuite/regression/gga_k_thakkar.data.bz2, testsuite/regression/gga_k_tw1.data.bz2, testsuite/regression/gga_k_tw2.data.bz2, testsuite/regression/gga_k_tw3.data.bz2, testsuite/regression/gga_k_tw4.data.bz2, testsuite/regression/gga_k_vjks.data.bz2, testsuite/regression/gga_k_vsk.data.bz2, testsuite/regression/gga_k_vw.data.bz2, testsuite/regression/gga_k_yt65.data.bz2, testsuite/regression/gga_x_2d_b86.data.bz2, testsuite/regression/gga_x_2d_b86_mgc.data.bz2, testsuite/regression/gga_x_2d_b88.data.bz2, testsuite/regression/gga_x_2d_pbe.data.bz2, testsuite/regression/gga_x_airy.data.bz2, testsuite/regression/gga_x_am05.data.bz2, testsuite/regression/gga_x_apbe.data.bz2, testsuite/regression/gga_x_b86.data.bz2, testsuite/regression/gga_x_b86_mgc.data.bz2, testsuite/regression/gga_x_b88.data.bz2, testsuite/regression/gga_x_bayesian.data.bz2, testsuite/regression/gga_x_dk87_r1.data.bz2, testsuite/regression/gga_x_dk87_r2.data.bz2, testsuite/regression/gga_x_ft97_a.data.bz2, testsuite/regression/gga_x_ft97_b.data.bz2, testsuite/regression/gga_x_g96.data.bz2, testsuite/regression/gga_x_herman.data.bz2, testsuite/regression/gga_x_htbs.data.bz2, testsuite/regression/gga_x_kt1.data.bz2, testsuite/regression/gga_x_lag.data.bz2, testsuite/regression/gga_x_lb.data.bz2, testsuite/regression/gga_x_lbm.data.bz2, testsuite/regression/gga_x_lg93.data.bz2, testsuite/regression/gga_x_mb88.data.bz2, testsuite/regression/gga_x_mpbe.data.bz2, testsuite/regression/gga_x_mpw91.data.bz2, testsuite/regression/gga_x_ol2.data.bz2, testsuite/regression/gga_x_optb88_vdw.data.bz2, testsuite/regression/gga_x_optpbe_vdw.data.bz2, testsuite/regression/gga_x_optx.data.bz2, testsuite/regression/gga_x_pbe.data.bz2, testsuite/regression/gga_x_pbe_jsjr.data.bz2, testsuite/regression/gga_x_pbe_r.data.bz2, testsuite/regression/gga_x_pbe_sol.data.bz2, testsuite/regression/gga_x_pbea.data.bz2, testsuite/regression/gga_x_pbek1_vdw.data.bz2, testsuite/regression/gga_x_pw86.data.bz2, testsuite/regression/gga_x_pw91.data.bz2, testsuite/regression/gga_x_rge2.data.bz2, testsuite/regression/gga_x_rpbe.data.bz2, testsuite/regression/gga_x_rpw86.data.bz2, testsuite/regression/gga_x_wc.data.bz2, testsuite/regression/gga_x_xpbe.data.bz2, testsuite/regression/gga_xc_b97.data.bz2, testsuite/regression/gga_xc_b97_1.data.bz2, testsuite/regression/gga_xc_b97_2.data.bz2, testsuite/regression/gga_xc_b97_3.data.bz2, testsuite/regression/gga_xc_b97_d.data.bz2, testsuite/regression/gga_xc_b97_k.data.bz2, testsuite/regression/gga_xc_edf1.data.bz2, testsuite/regression/gga_xc_hcth_120.data.bz2, testsuite/regression/gga_xc_hcth_147.data.bz2, testsuite/regression/gga_xc_hcth_407.data.bz2, testsuite/regression/gga_xc_hcth_93.data.bz2, testsuite/regression/gga_xc_kt2.data.bz2, testsuite/regression/gga_xc_mpwlyp1w.data.bz2, testsuite/regression/gga_xc_pbe1w.data.bz2, testsuite/regression/gga_xc_pbelyp1w.data.bz2, testsuite/regression/gga_xc_sb98_1a.data.bz2, testsuite/regression/gga_xc_sb98_1b.data.bz2, testsuite/regression/gga_xc_sb98_1c.data.bz2, testsuite/regression/gga_xc_sb98_2a.data.bz2, testsuite/regression/gga_xc_sb98_2b.data.bz2, testsuite/regression/gga_xc_sb98_2c.data.bz2, testsuite/regression/gga_xc_xlyp.data.bz2, testsuite/regression/hyb_gga_xc_b1lyp.data.bz2, testsuite/regression/hyb_gga_xc_b1pw91.data.bz2, testsuite/regression/hyb_gga_xc_b1wc.data.bz2, testsuite/regression/hyb_gga_xc_b3lyp.data.bz2, testsuite/regression/hyb_gga_xc_b3p86.data.bz2, testsuite/regression/hyb_gga_xc_b3pw91.data.bz2, testsuite/regression/hyb_gga_xc_b97.data.bz2, testsuite/regression/hyb_gga_xc_b97_1.data.bz2, testsuite/regression/hyb_gga_xc_b97_2.data.bz2, testsuite/regression/hyb_gga_xc_b97_3.data.bz2, testsuite/regression/hyb_gga_xc_b97_k.data.bz2, testsuite/regression/hyb_gga_xc_mpw1k.data.bz2, testsuite/regression/hyb_gga_xc_mpw1pw.data.bz2, testsuite/regression/hyb_gga_xc_mpw3lyp.data.bz2, testsuite/regression/hyb_gga_xc_mpw3pw.data.bz2, testsuite/regression/hyb_gga_xc_o3lyp.data.bz2, testsuite/regression/hyb_gga_xc_pbeh.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_1c.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2a.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2b.data.bz2, testsuite/regression/hyb_gga_xc_sb98_2c.data.bz2, testsuite/regression/hyb_gga_xc_x3lyp.data.bz2, testsuite/regression/lca_lch.data.bz2, testsuite/regression/lca_omc.data.bz2, testsuite/regression/lda_c_1d_csc.data.bz2, testsuite/regression/lda_c_2d_amgb.data.bz2, testsuite/regression/lda_c_2d_prm.data.bz2, testsuite/regression/lda_c_gl.data.bz2, testsuite/regression/lda_c_gombas.data.bz2, testsuite/regression/lda_c_hl.data.bz2, testsuite/regression/lda_c_ml1.data.bz2, testsuite/regression/lda_c_ml2.data.bz2, testsuite/regression/lda_c_ob_pw.data.bz2, testsuite/regression/lda_c_ob_pz.data.bz2, testsuite/regression/lda_c_pw.data.bz2, testsuite/regression/lda_c_pw_mod.data.bz2, testsuite/regression/lda_c_pw_rpa.data.bz2, testsuite/regression/lda_c_pz.data.bz2, testsuite/regression/lda_c_pz_mod.data.bz2, testsuite/regression/lda_c_rpa.data.bz2, testsuite/regression/lda_c_vbh.data.bz2, testsuite/regression/lda_c_vwn.data.bz2, testsuite/regression/lda_c_vwn_rpa.data.bz2, testsuite/regression/lda_c_wigner.data.bz2, testsuite/regression/lda_c_xalpha.data.bz2, testsuite/regression/lda_k_lp.data.bz2, testsuite/regression/lda_k_tf.data.bz2, testsuite/regression/lda_x.data.bz2, testsuite/regression/lda_x_1d.data.bz2, testsuite/regression/lda_x_2d.data.bz2, testsuite/regression/lda_xc_teter93.data.bz2, testsuite/regression/mgga_c_tpss.data.bz2, testsuite/regression/mgga_c_vsxc.data.bz2, testsuite/regression/mgga_x_2d_prhg07.data.bz2, testsuite/regression/mgga_x_2d_prhg07_prp10.data.bz2, testsuite/regression/mgga_x_bj06.data.bz2, testsuite/regression/mgga_x_br89.data.bz2, testsuite/regression/mgga_x_gvt4.data.bz2, testsuite/regression/mgga_x_lta.data.bz2, testsuite/regression/mgga_x_m06l.data.bz2, testsuite/regression/mgga_x_rpp09.data.bz2, testsuite/regression/mgga_x_tau_hcth.data.bz2, testsuite/regression/mgga_x_tb09.data.bz2, testsuite/regression/mgga_x_tpss.data.bz2, testsuite/xc-run_testsuite: Deleted the LCA that was broken and unused for years Created files intended for regression test (coming soon) 2011-07-15 08:48 marques * [r8076] testsuite/df_repo, testsuite/df_repo/gga_c_lyp.data, testsuite/df_repo/gga_c_p86.data, testsuite/df_repo/gga_c_pbe.data, testsuite/df_repo/gga_c_pw91.data, testsuite/df_repo/gga_x_b88.data, testsuite/df_repo/gga_x_ft97_b.data, testsuite/df_repo/gga_x_pbe.data, testsuite/df_repo/gga_x_pw91.data, testsuite/df_repo/gga_xc_b97.data, testsuite/df_repo/gga_xc_b97_1.data, testsuite/df_repo/gga_xc_b97_2.data, testsuite/df_repo/gga_xc_edf1.data, testsuite/df_repo/gga_xc_hcth_120.data, testsuite/df_repo/gga_xc_hcth_147.data, testsuite/df_repo/gga_xc_hcth_407.data, testsuite/df_repo/gga_xc_hcth_93.data, testsuite/df_repo/hyb_gga_xc_b3lyp.data, testsuite/df_repo/lda_c_pw.data, testsuite/df_repo/lda_c_pz.data, testsuite/df_repo/lda_c_vwn.data, testsuite/df_repo/lda_c_vwn_rpa.data, testsuite/df_repo/lda_x.data, testsuite/gga_c_lyp.data, testsuite/gga_c_p86.data, testsuite/gga_c_pbe.data, testsuite/gga_c_pw91.data, testsuite/gga_x_b88.data, testsuite/gga_x_ft97_b.data, testsuite/gga_x_pbe.data, testsuite/gga_x_pw91.data, testsuite/gga_xc_b97.data, testsuite/gga_xc_b97_1.data, testsuite/gga_xc_b97_2.data, testsuite/gga_xc_edf1.data, testsuite/gga_xc_hcth_120.data, testsuite/gga_xc_hcth_147.data, testsuite/gga_xc_hcth_407.data, testsuite/gga_xc_hcth_93.data, testsuite/hyb_gga_xc_b3lyp.data, testsuite/lda_c_pw.data, testsuite/lda_c_pz.data, testsuite/lda_c_vwn.data, testsuite/lda_c_vwn_rpa.data, testsuite/lda_x.data: Moved data from the df repository to its own directory 2011-07-15 08:46 marques * [r8075] src/gga_k_dk.c, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_airy.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_herman.c, src/gga_x_htbs.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_wc.c, src/mgga_x_m06l.c, src/util.h, src/work_gga_x.c: Removed an unused limit 2011-07-13 14:04 marques * [r8073] src/gga_x_b88.c: Big bug in B88 solved 2011-07-13 13:35 marques * [r8072] src/hyb_gga_xc_b1wc.c: Deleted wrong calls to vwn_set_param 2011-07-13 13:25 marques * [r8071] src/Makefile.am, src/gga_perdew.c, src/util.h: Removed the framework of perdew functionals. This is now handled by more generic routines 2011-07-13 13:23 marques * [r8070] src/gga_c_pw91.c, src/test.c: Converted PW91 to the new framework and implemented fxc 2011-07-04 13:34 marques * [r8057] src/gga_c_lyp.c, src/gga_c_pbe.c, src/gga_k_ol2.c, src/gga_x_2d_b88.c, src/gga_x_airy.c, src/lda_x_1d.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/test.c, src/util.h, src/work_gga_x.c: Moved the gga_c_pbe to the new framework. Cleaned several unused variables 2011-06-29 14:06 marques * [r8054] src/gga_c_p86.c: A couple of bugs corrected. Now it gives the same as the reference. 2011-06-29 09:04 marques * [r8053] src/gga_c_p86.c: Converted P86 to new framework and implemented second derivatives. It is funny to see the discontinuity of PZ propagated to poles in fxc ;(( 2011-06-24 13:42 marques * [r8051] src/gga_c_am05.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: Fixed bug in AM05. It took me 4 hours to find this stupif thing! 2011-06-24 10:20 marques * [r8050] src/lda_c_pw.c: This should solve the segfault in PW 2011-06-22 13:19 marques * [r8049] src/functionals.c, src/get_funcs.pl, src/test.c, src/util.c, src/util.h, src/xc.h: Added two new helper functions, functional_get_number and functional_get_name that return the number or the name of the functional given the other. 2011-06-22 10:31 marques * [r8048] src/work_gga_x.c, src/work_mgga_x.c: Fixed NaN for zero gradients. Thanks to Xavier Gonze. 2011-06-22 09:03 marques * [r8047] src/gga_x_airy.c, src/lda_c_pw.c, src/test.c: Added new functional, the PW parametrization of the RPA energy 2011-06-22 08:31 marques * [r8046] src/gga_x_airy.c: New exchange functional, the Local Airy Gas 2011-06-22 08:20 marques * [r8045] src/Makefile.am, src/gga_x_airy.c: Added new exchange functional based on the Airy gas 2011-06-21 13:45 marques * [r8042] TODO, src/gga_x_pbe.c: Changed the precision in one constant in the PBE functional. Thank you to Gian-Marco for finding this one 2011-06-10 09:16 marques * [r8010] src/gga_x_2d_pbe.c, src/work_gga_c.c: Bug corrected (thanks David). The results seemed to be correct any way, but my mere chance. 2011-06-09 11:35 marques * [r7997] src/gga_x_wc.c, src/lda_c_pz.c: Sorry, forgot to submit this file 2011-06-09 10:13 marques * [r7996] src/Makefile.am, src/gga_x_htbs.c, src/gga_x_pbe.c, src/gga_x_rpbe.c, src/util.h: Added new GGA x functional HTBS 2011-06-08 15:09 marques * [r7995] src/gga_k_dk.c: I believe that there was a ff factor missing. Can you check it Micael? 2011-06-07 12:47 xavier * [r7986] src/lda_c_pw.c: Another fix for libxc and xlc. Now it should compile. 2011-06-07 12:30 xavier * [r7985] src/lda_c_hl.c: It seems that xlc doesn't like to call an static function from an inline one. 2011-06-01 13:46 marques * [r7964] src/gga_xc_1w.c, src/gga_xc_edf1.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_o3lyp.c, src/test.c: Several functionals that denpended on LYP have now also fxc 2011-06-01 13:42 marques * [r7963] src/gga_c_lyp.c, src/work_gga_c.c: LYP now has fxc. 2011-05-30 14:04 marques * [r7953] src/gga_c_am05.c, src/gga_c_lm.c, src/lda_c_hl.c, src/test.c, src/util.h: Langreth and Mehl converted to new framework 2011-05-30 13:06 marques * [r7952] src/test.c, src/work_gga_c.c: Several bugs corrected and code simplified. Now it really seems to work (fingers crossed) 2011-05-27 15:28 marques * [r7949] src/test.c, src/work_gga_c.c: Sopke too soon ;) v2sigma2 is fine, but v2rhosigma still has a bug for some spins... 2011-05-27 13:56 marques * [r7948] src/gga_c_am05.c, src/gga_c_wl.c: Sorry, left some debug stuff around 2011-05-27 13:55 marques * [r7947] src/gga_c_am05.c, src/gga_c_wl.c, src/lda_c_pw.c, src/test.c, src/util.h, src/work_gga_c.c, src/xc_f.c: Second derivatives are now working for AM05 and WL. I will still spend some time trying to simplify the code. 2011-05-18 08:10 micael * [r7907] src/gga_k_dk.c: * Bug fix: corrected the parameters of two KED functionals. 2011-05-13 02:30 xavier * [r7897] configure.ac: Updated the versions for trunk, octopus nocturnus, and, libxc diurnus. 2011-05-12 15:57 xavier * [r7882] src/gga_x_lb.c, src/libxc_master.F90, src/xc.h: Libxc now defines XC_GGA_XC_LB to point to XC_GGA_X_LB. This keeps compatibility. 2011-05-11 12:46 marques * [r7864] src/gga_x_b88.c: Added the Thakkar approximation to the kinetic energy density. I believe that this concludes the GGAs for tau (at least I do not have any further on my list) 2011-05-11 10:19 marques * [r7863] src/gga_x_b86.c, src/gga_x_pbe.c: The 4 versions of the PBE for kinetics by Tran and Wesolowski 2011-05-11 10:01 marques * [r7862] src/gga_x_pbe.c: Small bug corrected 2011-05-11 09:57 marques * [r7861] src/gga_c_pbe.c: The correlation version of the previous functional 2011-05-11 09:17 marques * [r7860] src/gga_x_pbe.c: Added the APBE functional (both X and K, I will implement C now) 2011-05-01 01:17 xavier * [r7828] src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_pw91.c: Missing deallocations in libxc. 2011-05-01 00:07 xavier * [r7827] src/gga_c_pbe.c: The destructor of the gga_c_pbe functional was missing. 2011-04-21 13:26 marques * [r7740] src/gga_c_lyp.c: An unused variable was left behind. Thanks David. 2011-04-20 20:04 marques * [r7734] src/Makefile.am: Sorry for the mess. Let's see if it compiles now. 2011-04-20 14:04 marques * [r7732] src/gga_x_b88.c: Sorry forgot two "M" 2011-04-20 14:02 marques * [r7731] src/Makefile.am, src/gga_x_b88.c, src/mgga_c_tpss.c, src/test.c, src/work_gga_c.c: New functional, a modified Becke 88 for proton transfer reactions. 2011-04-18 14:18 micael * [r7721] src/gga_x_b88.c: * Two functionals had the same identifier. 2011-04-16 19:12 micael * [r7712] src/gga_c_am05.c: * Fixed AM05 correlation for very small densities. 2011-04-15 10:06 marques * [r7708] src/gga_c_lyp.c, src/work_gga_c.c: Also v2rho2 is well calculated in spin polarized mode. Now it is only missing v2sigma2 and v2rhosigma 2011-04-01 09:42 marques * [r7660] src/gga_k_tflw.c: Now the VW term is defined withour the TF part as requested by Micael 2011-04-01 08:59 marques * [r7659] src/gga_x_pw91.c: Sorry I had left some bugs around 2011-04-01 08:57 marques * [r7658] src/gga_x_pw91.c: Added the kinetic counterpart of PW91 2011-03-31 15:22 marques * [r7654] src/gga_k_dk.c: Another bunch of functionals for the kinetic energy. These ones are all absed on a Pade approximant. 2011-03-30 13:02 marques * [r7648] src/Makefile.am, src/gga_k_dk.c: Added the dePristo and Kress GGA for the kinetic energy density 2011-03-30 12:17 marques * [r7647] src/gga_k_ol2.c: Bug fix in K_OL2. The formula was not correct. Added the functional X_OL2, but I have very strong reasons to believe that the formula in the paper is wrong. 2011-03-28 16:15 micael * [r7636] src/gga_k_tflw.c: * The lambda parameter in the TflW functionals was not set correctly. 2011-03-28 15:30 micael * [r7634] src/gga_x_pw86.c: * Another KED functional that was labeled as exchange. 2011-03-28 15:06 micael * [r7630] src/gga_x_b88.c: * A couple of KED functionals were labeled as exchange functionals. 2011-03-28 15:02 marques * [r7629] src/Makefile.am, src/gga_x_lb.c, src/gga_xc_lb.c: Rename the LB functional as "exchange", otherwise octopus can not sum the PW92 correlation to it. Added a modified LB potential by the Amsterdam group 2011-03-27 05:10 dstrubbe * [r7627] src/gga_x_pw86.c, src/lda_k_tf.c, src/work_gga_x.c: Fixed typos and funny characters in libxc. 2011-03-25 13:23 marques * [r7616] src/gga_x_pw86.c: An assert was wrong 2011-03-25 13:23 marques * [r7615] src/gga_c_wl.c, src/gga_x_pw86.c: Added a kinetic version of the PW86 exchange functional 2011-03-25 13:05 marques * [r7614] src/gga_x_b88.c: Sorry, a factor was wrong 2011-03-25 13:04 marques * [r7613] src/gga_x_b88.c: Another version of becke 88 for the kinetic energy density 2011-03-25 11:30 marques * [r7612] src/work_gga_x.c: Bug fix: in the case of the kinetic energy density, I was using the wrong power in the definition of x. It should always be 4/3 and not 5/3 2011-03-24 14:14 marques * [r7605] src/lda_k_tf.c: Added a new LDA functional for the kinetic energy 2011-03-24 13:24 marques * [r7604] src/util.h, src/work_gga_x.c: Again problems with the pre-factors. Hopefully this way of doing things is a bit more robust. 2011-03-24 11:01 marques * [r7603] src/Makefile.am, src/gga_k_ol1.c, src/gga_k_ol2.c, src/gga_k_pearson.c, src/gga_x_b88.c, src/util.h: Two more kinetic functionals OL1 and OL2 Fixed one reference (thanks Tobias) 2011-03-24 08:46 marques * [r7602] src/gga_k_tflw.c, src/gga_x_b88.c: Yes, you were right Tobias. Thanks. 2011-03-23 14:33 marques * [r7599] src/Makefile.am, src/gga_k_llp.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/gga_x_b88.c, src/work_gga_x.c: Now the LLP kinetic functional shares the same routine as B88 2011-03-23 14:11 marques * [r7598] src/Makefile.am, src/gga_k_ge2.c, src/gga_k_llp.c, src/gga_k_pearson.c, src/gga_k_tflw.c, src/lda_k_tf.c, src/util.h, src/xc.h: Added a bunch of functionals of the form gamma T_TF + lambda T_vW 2011-03-22 16:09 marques * [r7591] src/gga_k_ge2.c, src/util.h: Sorry, forgot an } and had an error in a comment 2011-03-22 16:00 marques * [r7590] src/gga_k_ge2.c, src/util.h: Corrected the value of K_FACTOR_C to the correct spin-polarized and including the factor of 2 from our definition of tau. Added the von Weiszaecker functional 2011-03-21 15:45 marques * [r7589] src/Makefile.am, src/gga_k_llp.c: New kinetic energy GGA (actually the first of all), the Lee, Lee and Parr functional 2011-03-18 15:15 micael * [r7574] src/lda_k_tf.c: * Now I think the constant in the Thomas-Fermi functional is finally correct. 2011-03-18 10:24 micael * [r7573] src/lda_k_tf.c, src/libxc_master.F90: * A constant was wrong in the Thomas-Fermi kinetic energy functional. * Definition of XC_KINETIC was missing from libxc_master.F90. 2011-03-03 13:23 marques * [r7534] src/Makefile.am, src/gga_x_herman.c: Added a very simple exchange functional, the Herman X\alpha\beta functional. This is perhaps the first GGA for the exhange 2011-03-02 12:42 marques * [r7522] src/gga_c_lyp.c, src/test.c: I rewrote lyp to the new framework. Now the file is half the size as before, and it will be easy to get the second derivatives. 2011-03-02 12:42 marques * [r7521] src/gga_x_b86.c: There was a problem in the b86 functional. First, what I called b86_r was in fact b86. Then my b86 had a wrong coefficient. So I deleted b86_r and rewrote in a clearer way b86. 2011-03-02 12:41 marques * [r7520] src/util.c: Some programs pass negative densities to libxc. This commit should fix many of the functionals in this case. 2011-02-28 11:11 marques * [r7508] src/Makefile.am, src/gga_c_wi.c: Added a new GGA correlation functional: Wilson and Ivanov. Note that this functional only has a spin-unpolarized version 2011-02-24 15:26 marques * [r7494] src/Makefile.am, src/lda_c_gombas.c, src/lda_c_ml1.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_x.c: *) Added the Gombas interpolation of the correlation energy *) Corrected a numerical coefficient in the RPA functional *) A factor of 1/2 was missing in the ML functional 2011-02-23 10:29 marques * [r7491] src/work_gga_c.c: Sorry, just realized that I used // comments... 2011-02-23 10:28 marques * [r7490] src/Makefile.am, src/gga_c_wl.c, src/work_gga_c.c: Added a new GGA functional (WL) and more importantly, added a new framework for GGA correlations. Most GGA correlations will be adapted to this new framework in the future. Note: the second derivatives in the spin polarized case are still missing. 2011-02-18 11:33 xavier * [r7480] Makefile.am: An attempt to fix the libxc problem in nowii. 2011-02-17 13:10 marques * [r7472] configure.ac, src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pw91.c, src/gga_perdew.c, src/gga_x_2d_b88.c, src/gga_x_am05.c, src/gga_x_b88.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_kt.c, src/gga_x_pw91.c, src/gga_xc_lb.c, src/integrate.c, src/lca.c, src/lca_omc.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_ml1.c, src/lda_c_vwn.c, src/lda_k_tf.c, src/lda_x.c, src/lda_x_2d.c, src/mgga_c_tpss.c, src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_tpss.c, src/util.c, src/util.h, src/work_gga_becke.c, src/work_gga_x.c, src/work_lda.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc_config.h: Patch by Janne.Blomqvist@tkk.fi: The attached patch does some minor optimizations and cleanups, mostly replacing usage of pow() with cbrt() as pow() can be somewhat expensive. - Add tests for sqrtf, cbrtf, cbrt in configure.ac - Add SQRT and CBRT macros to xc_config.h - pow => POW if argument is FLOAT - sqrt => SQRT if argument is FLOAT - cbrt => CBRT - POW(x, 1.0/3.0) => CBRT(x) - POW(x, -1.0/3.0) => 1.0/CBRT(x) - POW(x, 1.0/2.0) => SQRT(x) - POX(x, -1.0/2.0) => 1.0/SQRT(x) - POW(x, 1.0/4.0) => SQRT(SQRT(x)) - sqrt(2.0) => M_SQRT2 Some of the pow(x,y) optimizations above can be done automatically by the compiler if one enables -ffast-math (or equivalent) but due to different corner-case behavior the compiler cannot enable them otherwise (e.g. sqrt(-0.0) == -0.0 != pow(-0.0, 1.0/2.0) == +0.0). See e.g. http://gcc.gnu.org/bugzilla/show_bug.cgi?id=25620 http://gcc.gnu.org/bugzilla/show_bug.cgi?id=43419 http://gcc.gnu.org/bugzilla/show_bug.cgi?id=42694 http://gcc.gnu.org/bugzilla/show_bug.cgi?id=28252 I ran the testsuite, and while I did get some failures I also got exactly the same failures with the trunk, so as far as the testsuite is concerned the patch does not affect the numerics in any way. 2011-02-14 13:12 marques * [r7457] src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c: Flag XC_FLAGS_3D was missing from the hybrid functionals 2011-02-02 13:14 marques * [r7395] src/mgga_x_br89.c: Some debug lines were forgotten... 2011-02-02 00:37 dstrubbe * [r7389] src/gga.c, src/lda.c, src/mgga.c: Corrected typos. 2011-01-25 12:59 marques * [r7330] src/util.c, src/util.h: There was still one inline left. This seems to be the source of the confusion of the xlc compiler... 2011-01-25 12:49 marques * [r7329] src/util.c, src/util.h: Tried to remove inline to see if nowii compiles libxc 2011-01-25 12:45 marques * [r7328] src/Makefile.am, src/mgga.c, src/mgga_x_br89.c, src/test.c, src/work_mgga_x.c: *) changed the order of files in makefile.am to see if it helps with nowii *) Added fxc for the BR functional 2011-01-19 23:21 xavier * [r7288] configure.ac: Changed the macro used to initialize libxc so it works with old libtool versions. 2011-01-18 20:46 dstrubbe * [r7286] src/gga_k_tflw.c, src/util.h: Fixed PGI compilation error via missing prototype. PGC-S-0043-Redefinition of symbol, xc_gga_k_tflw_set_params_ (gga_k_tflw.c: 55) 2011-01-18 19:39 dstrubbe * [r7285] src/Makefile.am, src/gga_k_tflw.c: * Added hyphen, changed m-dash to hyphen (for page numbers) which could render strangely. * The new file was missing .c in the Makefile. 2011-01-18 15:34 marques * [r7284] src/Makefile.am, src/gga_k_pearson.c: Another kinetic energy functional 2011-01-18 15:13 marques * [r7283] src/Makefile.am, src/gga_k_tflw.c: Added a new kinetic energy functional 2011-01-16 05:52 xavier * [r7278] src/lda_xc_teter93.c, src/work_lda.c: Some optimization for lda_xc_teter93. 2011-01-16 04:18 xavier * [r7277] src/lda_xc_teter93.c, src/util.c, src/util.h: Some optimizations for libxc: * Defined a faster function calculate to f(z). It calculates all the required derivatives at once, and avoids the calculation if the system is unpolarized. * The new function is used by the lda_xc_teter93 functional. 2011-01-02 04:53 xavier * [r7218] configure.ac: By default libxc is now compiled statically. This will probably save a lot of problems for users (and for us). 2010-12-16 14:01 marques * [r7191] src/libxc_master.F90: Had a misplaced ';' 2010-12-16 13:47 marques * [r7190] src/gga.c, src/libxc_master.F90, src/mgga.c, src/mgga_c_tpss.c, src/test.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c: Finished the interface for the fxcs in the meta-ggas. Moreover, I think now that the TPSS exchange fxc is correct. 2010-12-15 16:19 marques * [r7180] src/work_mgga_x.c: The rest of the derivatives are there. I will test it more thoroughly tomorrow, and finish to change the interface to include also the derivatives of the laplacian of rho. 2010-12-15 15:39 marques * [r7178] src/mgga_x_2d_prhg07.c, src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/work_mgga_x.c: First steps at the second derivatives of the meta-GGAs. Several things are already OK for the tpss (exchange) but there are still some terms missing. 2010-12-14 09:54 marques * [r7173] src/gga_c_am05.c, src/mgga_x_tpss.c, src/work_mgga_x.c: BUG fixes: *) Fxc was missing from AM05 flags (thanks to Gian-Marco Rignanese) *) Vxc was wrong for x TPSS. Now I get exactly the same results as GPAW 2010-12-08 13:40 marques * [r7148] src/gga_perdew.c: Bug fix. Thanks to Gian-Marco Rignanese for this! 2010-11-02 19:24 olivares * [r7068] configure.ac: Had to correct the safe_allocate_A calls that sometimes certain compilers go crazy about when commented 2010-10-29 20:55 marques * [r7057] src/test.c: test 2010-10-29 08:55 marques * [r7056] src/test.c: test 2010-10-29 08:25 * [r7055] src/test.c: test 2010-10-25 18:29 dstrubbe * [r7050] src/Makefile.am: A correction to my r7041: now the right modules are associated in the single/double precision cases. This solves the warnings about redefining a rule for these targets. 2010-10-25 16:52 micael * [r7049] src/mgga_c_tpss.c: TPSS correlation is not an exchange functional ;) 2010-10-25 13:15 marques * [r7047] src/gga_c_p86.c, src/lda_c_rpa.c: Should not divide by zero in P86 2010-10-25 12:04 marques * [r7046] src/work_gga_becke.c: Becke functionals should not divide by zero when the density is zero ;) 2010-10-25 11:37 marques * [r7045] src/gga_x_kt.c: Bug fix: KT1 and KT2 were completely wrong. 2010-10-25 11:13 marques * [r7044] src/gga_x_pbe.c: Bug fix: rge2 was not working. 2010-10-20 20:19 dstrubbe * [r7042] src/Makefile.am: Added some missing rules and dependencies in libxc. Running a parallel make failed miserably before this, although evidently it just happened to work anyway in serial. Something is still not perfect since I get these warnings after "make -j install": Makefile:817: warning: overriding commands for target `xc_f90_lib_m.mod' Makefile:811: warning: ignoring old commands for target `xc_f90_lib_m.mod' Makefile:817: warning: overriding commands for target `xc_f90_types_m.mod' Makefile:811: warning: ignoring old commands for target `xc_f90_types_m.mod' 2010-10-18 14:40 marques * [r7035] src/lda_c_1d_csc.c: Now the 1D CSC for beta=1 has a spin dependence 2010-10-14 15:10 marques * [r7033] src/Makefile.am, src/gga_k_ge2.c, src/util.h, src/work_gga_x.c: Added the second-order gradient expansion of the kinetic energy functional. 2010-10-14 14:19 marques * [r7032] src/gga_c_pbe.c, src/gga_x_2d_b86_mgc.c, src/gga_x_pbe.c, src/mgga_x_br89.c: Updated the citations. Thanks Tobias! 2010-10-14 14:14 marques * [r7031] src/Makefile.am, src/lda_k_tf.c, src/xc.h: Added the Thomas-Fermi functional for the kinetic energy density. 2010-10-14 12:27 marques * [r7030] src/Makefile.am, src/gga_x_kt.c, src/work_gga_x.c: Added two new functionals, Keal and Tozer version 1 and 2. 2010-10-05 12:42 marques * [r7024] src/gga_x_pw86.c: Added a new functional: a reparemetrization of PW86 to be used in vdW calculations. 2010-09-28 16:34 micael * [r7023] src/work_mgga_x.c: The exchange potential of the Becke-Johnson MGGA type should be zero if the density is zero in order to avoid getting some NaN. 2010-08-17 17:57 dstrubbe * [r6940] src/mgga_x_2d_prhg07.c: *) Made two tests run for MPI as well as serial. There doesn't seem to be any reason they shouldn't be run in parallel. *) Updated Coordinates block to only have the appropriate number of dimensions in these tests. *) Typo. 2010-08-17 07:14 juho * [r6939] src/mgga_x_2d_prhg07.c: Wrong sign (the equation is solvable down to -1), wrong return value. Returning zero gives us an effective lda approximation. See PRB 76, 235314, page 4. 2010-08-16 11:54 juho * [r6935] src/mgga_x_2d_prhg07.c: Corrected the sign of the PRP10 correction 2010-08-16 11:01 juho * [r6934] src/Makefile.am, src/mgga_x_2d_prhg07.c, src/work_mgga_x.c: PRHG10 2D exchange functional along with optional PRP10 exchange correction. See: http://prb.aps.org/abstract/PRB/v76/i23/e235314 and http://prb.aps.org/abstract/PRB/v81/i11/e115108 2010-08-02 23:26 xavier * [r6899] src/mgga_x_br89.c: * Removed some debugging output. 2010-08-02 20:04 xavier * [r6898] src/mgga_x_br89.c, src/work_mgga_x.c: * The XC potential for BR89 class of functionals is not set to zero for low density and tau. This fixes the problem with the cusp. The problem for low densities remains. * The solution of the non-linear equation in the BR89 functionals works properly for small positive values. 2010-07-29 14:10 marques * [r6881] src/lda_x.c: Added reference to Slater's Xalpha method. 2010-07-26 08:30 marques * [r6860] src/xc_f.c: Bug fix in the Fortran interface of f90_hyb_gga_exx_coef. Thanks to Tyrel M. McQueen and John Kay Dewhurst for this one ;) 2010-07-14 19:04 dstrubbe * [r6820] configure.ac: autoconf on libxc is failing on some systems and demanding this line. 2010-07-09 12:49 marques * [r6805] configure.ac: As octopus is vulgaris, then libxc can be ordinarius 2010-07-09 12:43 marques * [r6802] ChangeLog, INSTALL, configure.ac: Changed the version number to 1.0 2010-07-06 12:02 marques * [r6782] src/gga_c_pbe.c, src/gga_x_pbe.c: Added another functional to the PBE family of functionals. Another one from Scuseria, the RGE2, both the exchange and the correlation part. 2010-06-13 12:44 acastro * [r6723] src/lda_c_2d_prm.c: Roll back to previous version (6720), since the idea of moving the obsolete variables to one place was not so good... 2010-05-27 21:58 xavier * [r6666] src/mgga_x_br89.c: Improved the numerical accuracy of the non-linear solver in the BR89 class of MGGAs. This means that the equation converges for all values of the rhs and the bisection is no longer needed. 2010-05-26 08:02 marques * [r6660] src/lda_c_1d_csc.c: Forgot an else 2010-05-26 07:58 marques * [r6659] src/lda_c_1d_csc.c: Added the parametrization of the CSC functional for the soft Coulomb interaction and a=0.5 2010-05-05 19:09 olivares * [r6605] INSTALL: Returned INSTALL to its original configuration 2010-05-05 15:25 olivares * [r6602] INSTALL: updates on the electrostatic boundary conditions 2010-03-25 10:48 xavier * [r6391] src/libxc_master.F90: Moved the definition of XC_FAMILY_KS_INVERSION to octopus. Since libxc is an independent library we should keep it separated from octopus specific variables. Anyway we should find a better way to deal with this situation. 2010-03-25 08:15 appel * [r6390] src/libxc_master.F90: Adding KS inversion as a new family of functionals in a spirit similar to OEP. There is now a new module xc_ks_inversion_m that contains most of the inversion code. I have adapted the 'old' runmode invert_ks to use this new infrastructure. To deal with dependencies I had to move the eigensolver module from scf to system (as suggested by Miguel). This is analogous to the linear solver in the case of OEP. Not all things are in place yet to use the functional family in the general case, however the old runmode should work as before. 2010-03-24 08:27 marques * [r6384] src/Makefile.am: I believe this is the correct way of handling the dependencies. Sorry, I had this lingering around already for a couple of weeks, but I forgot to commit it. 2010-03-23 18:34 xavier * [r6381] src/Makefile.am: Another attempt to get dependencies right. 2010-03-23 18:14 xavier * [r6380] src/Makefile.am: My "fix" for libxc makes things worse. Someone knows how to fix this? 2010-03-23 17:36 xavier * [r6379] src/Makefile.am: A hack to fix the dependencies in libxc. 2010-03-22 16:46 xavier * [r6373] configure.ac, m4/ax_f90_module_extension.m4, src/Makefile.am: Fixed some autotools warnings in libxc. 2010-03-21 11:06 xavier * [r6363] configure.ac, m4/ax_f90_module_extension.m4, src/Makefile.am: Now libxc can deal with compilers that use uppercase filenames for modules. 2010-03-20 19:12 xavier * [r6360] configure.ac, m4/ax_f90_module_extension.m4, src/Makefile.am: * Now libxc installs the Fortran modules. * Added a macro to detect the module extension. 2010-03-08 22:28 dstrubbe * [r6348] m4: *) Improved formatting *) Added push_sub's *) Changed single-letter variable *) Set svn:ignore on another automatically generated file in libxc 2010-03-06 03:38 dstrubbe * [r6345] m4: *) Improved formatting and comments *) Added push_sub's, and removed one that appeared an excessive number of times in the debugging stack trace *) Set svn:ignore properties for libxc files generated by libtool 2 2010-03-02 15:55 marques * [r6335] src/Makefile.am: This is an overkill hack in order for libxc to compile with different versions of libtool. Let's see what I broke now... 2010-03-02 00:21 dstrubbe * [r6330] ., build, src, testsuite: Set svn:ignore for new files being created in libxc. 2010-02-26 16:22 marques * [r6326] src/Makefile.am: Stupid hack to go around buggy libtool/automake. This works in tddft.org, let's see the others now. 2010-02-26 15:42 marques * [r6325] configure.ac, src/Makefile.am: Let's see if this fixes the compilations issues. Needless to say that it compiles without problem in my machine... I hate the autotools! 2010-02-26 14:01 marques * [r6324] Makefile.am, build, build/Makefile.am, build/libxc.pc.in, build/libxc.spec.in, configure.ac, src/Makefile.am: Added the option to compile libxc dynamically, and a target to create libxc.rpm I had to use libtool, which led to some problem. Let's see if all the architectures are happy with them... 2010-02-09 09:40 marques * [r6310] src/Makefile.am, src/lda_c_ml1.c, src/lda_c_ps94.c, src/test.c: Renamed the PS94 functional to the name given in the original article, and added a second version of the functional 2010-02-09 09:27 marques * [r6309] src/lda_c_ps94.c: Now also vxc is working for this functional. I will leave fxc and kxc for the future ;) 2010-02-08 15:12 marques * [r6308] src/lda_c_ps94.c: Sorry, there was a semi-colon missing 2010-02-08 14:11 marques * [r6307] src/Makefile.am, src/lda_c_ps94.c, src/test.c: Initial implementation of the Proynov and Salahub 94 LDA. The energy is working and giving the right results. Now it is time to optimize and to compute the derivatives. Yes, I was also surprised that there are even more LDA functionals. This one is anyway different, as it is not a parametrization of the CA Monte-Carlo data, but uses a quite different approach. 2010-02-04 10:11 marques * [r6303] src/gga_perdew.c: Small correction pointed out by Damien Caliste. 2010-02-03 15:58 marques * [r6302] src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_wc.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_lb.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_x.c, src/lda_x_1d.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/libxc_master.F90, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/util.h, src/work_gga_x.c, src/work_lda.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: I finished cleaning the interface of libxc. The release of 1.0beta will follow in the next days. 2010-02-01 09:27 micael * [r6296] src/mgga.c: *) The calculation of the laplacian of the density was wrong in the spin-polarized case. *) A variable was not initialized in libxc for the MGGAs when the density was bellow the threshold. *) Some small fixes to the etsf_io output. 2010-01-19 11:29 marques * [r6266] src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_x_b88.c, src/gga_x_pbe.c, src/gga_xc_edf1.c, src/mix_func.c: Several fixes for the bugs found by Xavier while setting up the xc test. Fairly trivial things, but anyway quite annoying... 2009-12-15 14:37 marques * [r6227] src/lda_x_1d.c: Bug fix: there was a "-1" missing in an index which caused some compilers to return garbage (which was the correct answer). This should fix the 1D test that is currently failing. Please 1D people check your calculations!!!! 2009-12-15 12:12 marques * [r6226] src/gga_x_b88.c, src/integrate.c: Bug fix in Pulay mixing: a range was wrong in an allocation Bug fix in 1D CSC functional: variables were not deallocated 2009-12-08 13:17 marques * [r6199] src/gga_x_pbe.c, src/gga_x_rpbe.c, src/gga_xc_edf1.c, src/mix_func.c, src/util.h, src/xc.h, testsuite/xc-reference.pl: *) Bug fix when calculating v2rho2 in mixed GGAs *) The optPBE_vdW functional was wrong *) Now xc-reference.pl knows about build directories 2009-12-08 09:02 dstrubbe * [r6198] src/lda_c_pz.c: *) The kdotp run mode now prints out band velocities, which in fact needs only the perturbation Hamiltonian and not the perturbed wavefunctions. *) Broke up kdotp_output into kdotp_write_degeneracies and kdotp_write_eff_mass *) A couple typographical things in LDA C PZ. 2009-12-03 20:17 marques * [r6191] src/work_lda.c: Bug fixed: this was triggered by the changing of the thresholds, but it was there for a long time. Now the tests should pass. 2009-12-02 17:16 micael * [r6186] src/gga_perdew.c, src/util.h, src/work_gga_x.c, src/work_mgga_x.c: More fixes regarding very small densities. 2009-12-02 10:59 marques * [r6185] src/gga.c, src/gga_c_lm.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c, src/gga_x_b88.c, src/lda.c, src/util.c: Some cleaning regarding very small densities 2009-12-01 09:22 marques * [r6176] src/Makefile.am: Sorry, this file should not have been committed: reverting it. 2009-12-01 09:10 marques * [r6175] src/Makefile.am, src/gga_x_b88.c, src/gga_x_pbe.c, src/gga_xc_edf1.c, src/util.h, src/xc.h: 3 new functionals optimized to be used with the Dion et al vdW functional. See http://arxiv.org/abs/0910.0438 2009-11-24 13:16 xavier * [r6129] configure.ac: The macro required by C99 is not available in autoconf 2.59, that is the one in tddft. So we will have to stay with c89 for the moment. 2009-11-24 12:51 xavier * [r6128] configure.ac: Now Octopus and libxc set the C compiler in C99 mode. 2009-11-19 20:49 dstrubbe * [r6084] src/gga_xc_lb.c, testsuite/xc-consistency.c: A few spelling issues. 2009-11-18 09:53 marques * [r6078] src/Makefile.am, src/gga_x_2d_b86.c, src/gga_x_2d_b86_mgc.c, src/gga_x_2d_b88.c, src/gga_x_2d_pbe.c, src/gga_x_b86.c, src/util.h, src/work_gga_x.c, src/work_gga_x_2d.c: Added a bunch of 2D GGA functionals. They are still under testing, so don't rush to do calculations with them... 2009-11-09 09:03 marques * [r6047] src/lda_x.c, src/xc_f.c: *) Now the relativistic corrections are also present in higher derivatives *) Corrected warning in the interface of the meta-GGAs 2009-11-09 05:21 dstrubbe * [r6046] src/lda_x.c: *) Capitalization of SPARSKIT *) A u-umlaut got turned into garbage in a comment, so I replaced it with "ue" 2009-11-07 12:20 micael * [r6041] src/lda_x.c, src/libxc_master.F90, src/util.h, src/xc.h, src/xc_f.c: *) Put the relativistic correction to the exchange part of the LDA back into libxc. *) Replaced the Xe UPF pseudopotential with a correct one and removed all the other UPF pseudos. *) The SO coupling test is again active. 2009-11-06 09:47 marques * [r6034] src/gga_x_2d_b86_mgc.c, src/lda_c_2d_prm.c, src/work_gga_x_2d.c: Bug fix: some functionals were not working in 2D. 2009-11-06 07:52 marques * [r6033] src/xc_f.c: Fixed a couple of bugs: *) LB94 was not working due to two problems with the interface *) oct-center-geom was segfaulting due to incorrect initialization of geometry 2009-11-03 16:51 micael * [r6015] src/mgga_x_br89.c: The gradient and the laplacian of the density used to compute the xc potential are now computed directly from the wavefunctions. 2009-10-30 16:01 micael * [r6008] src/gga_xc_lb.c: *) Bug fixed: the LB94 functional was not working for the spin-polarized case because of a couple of misplaced brackets. 2009-10-16 08:08 marques * [r5941] src/Makefile.am, src/functionals.c, src/gga.c, src/gga_c_lyp.c, src/gga_x_b88.c, src/gga_xc_1w.c, src/gga_xc_edf1.c, src/gga_xc_xlyp.c, src/hyb_gga.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/libxc_master.F90, src/mgga_x_br89.c, src/mix_func.c, src/util.h, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: Cleaned up the hybrids. There is no more the specific interface hyb_gga_xxx, as the generic gga_xxx handles the requests. 2009-10-13 11:53 marques * [r5940] src/gga_xc_lb.c: Added teh asymptotic expansion fo LB94 2009-10-09 08:36 micael * [r5934] INSTALL, src/gga_xc_lb.c, src/mgga.c, src/mgga_x_br89.c, src/xc.h, src/xc_f.c: *) Fixed a couple of bugs in libxc. *) Changed the initial point for the Newton-Raphton routine in the Becke & Johnson functional. 2009-10-01 08:30 marques * [r5924] src/mgga.c: This corrects the assertion failure of Fulvio 2009-09-25 18:46 dstrubbe * [r5917] src/lda_x.c: *) In the file xc_oep.F90, an error message is written if in parallel saying "Full OEP is not allowed with the code parallel in states." However, the actual condition implemented in the code is whether it is parallel at all. I'm not sure if the condition, or the message, is wrong and should be changed. *) Improvements to documentation, comments, and output. *) Added and corrected push_sub's. *) Lengthened some single-letter variables. *) Alphabetized module lists. *) Made tests be called curvilinear instead of 'curvlinear' 2009-09-24 12:47 marques * [r5910] configure.ac, src/functionals.c, src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c, src/gga_xc_b97.c, src/gga_xc_lb.c, src/lda.c, src/lda_c_1d_csc.c, src/lda_c_2d_prm.c, src/lda_c_vwn.c, src/lda_x.c, src/lda_x_1d.c, src/libxc_master.F90, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_br89.c, src/mgga_x_m06l.c, src/mgga_xc_vsxc.c, src/util.h, src/work_gga_becke.c, src/work_mgga_c.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) I started changing the interface of libxc following a suggestion of the devlopers of ELK. Hybrids should nto work, and some functionals may give segmentation faults. In any case, all tests are passed in my machine *) Added the functional of Esa and Stefano *) Corrected the builddir in mk_functionals_list.pl *) Added dummy integers to mpi_debug.F90 mpi_lib.F90 so that compilers stop complaining *) Decreased the precision of the SIC test 2009-09-09 08:32 marques * [r5887] src/lda_x_1d.c, src/libxc_master.F90, src/xc_f.c, testsuite/Makefile.am: *) Now octopus is also aware of the 1D exchange functional *) Replaced the _init_exchanged and _init_correlation by a simpler _init_functl *) Some more tests are passed in 4D. The exceptions are now the open systems tests and the periodic_systems/06-h2o_pol_lr.test *) kpoints are now properly deallocated and the volume of the unit cell is also properly calculated in 1D and 2D 2009-09-07 11:31 marques * [r5886] src/lda_x_1d.c, src/special_functions.c, src/test.c, src/util.h: Now the 1D exchange functional seems to be working. It includes both spins,a nd the two forms of the interaction. I also implemented Fxc. 2009-08-28 23:24 dstrubbe * [r5871] src/xc.h: Some changes to documentation, comments, and output. 2009-08-28 10:23 marques * [r5870] src/Makefile.am, src/integrate.c, src/lda_c_1d_csc.c, src/lda_c_vwn.c, src/lda_x_1d.c, src/mgga_x_br89.c, src/special_functions.c, src/test.c, src/util.h, src/xc.h, src/xc_config.h: *) Added the LDA exchange in 1D. This functional is still not functional *) Added the LDA correlation in 1D of Casula for a soft-Coulomb interaction *) Corrected the segmentation fault found by Fulvio 2009-08-24 18:50 dstrubbe * [r5854] src/lda_x.c: *) Removed troublesome ' in comment in libxc, in the file produced by the new script, as well as what I believe is the source from which it arises *) Made mk_functionals_list.pl refer to its actual name *) Corrected spelling and punctuation in variable documentation 2009-08-21 09:21 marques * [r5841] src/lda_c_1d_csc.c, src/libxc_master.F90, src/xc.h, src/xc_f.c: Added the soft-Coulomb version of the 1d_csc lda 2009-07-21 08:56 marques * [r5741] src/gga.c: This should solve the problem of David. 2009-07-15 09:46 marques * [r5719] src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_xc_lb.c, src/mix_func.c, src/work_gga_becke.c, src/xc.h: Some more changes related to the interface. I am sure that many of the non-standard functionals have problems, so be careful. 2009-07-15 09:23 marques * [r5718] src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_xc_lb.c, src/hyb_gga.c, src/lda.c, src/libxc_master.F90, src/mgga_c_tpss.c, src/mix_func.c, src/work_gga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: Now the GGas are also done in blocks. The current interface is just a hack to make things work. I hope to be able to fix it soon. 2009-06-30 11:03 marques * [r5662] src/Makefile.am, src/gga_xc_edf1.c, src/gga_xc_lb.c, src/gga_xc_xlyp.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_o3lyp.c, src/lda.c, src/lda_c_xalpha.c, src/lda_x.c, src/libxc_master.F90, src/work_lda.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) now the LDA works on vectors to a very low level *) Rearranged th exchange and xalpha interfaces to make them more standard Note that libxc at the moment has a inconsistent interface. I will try to fix it soon. 2009-06-30 09:47 marques * [r5661] TODO, src/gga_c_am05.c, src/gga_c_p86.c, src/gga_perdew.c, src/gga_xc_lb.c, src/lda.c, src/lda_c_xalpha.c, src/libxc_master.F90, src/mix_func.c, src/work_gga_becke.c, src/work_mgga_c.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) First step in the dircetion of vector calling libxc in order to optimize performance. 2009-06-29 09:55 marques * [r5655] src/mgga_x_br89.c, src/test.c, src/work_mgga_x.c: Some more corrections to the TP09 functional. I believe that it might be working now. 2009-06-25 15:43 marques * [r5637] src/mgga.c, src/mgga_x_br89.c, src/work_mgga_x.c, src/xc_f.c: One can not run the PB09 thing, but, as expected, the calculation for a finite system is kind of unstable... maybe it is better for a solid ;) 2009-06-25 14:34 marques * [r5635] src/libxc_master.F90, src/xc_f.c: Now the mggas are again implemented in the code. 2009-06-25 10:47 xavier * [r5634] m4/acx.m4, m4/fc_integer.m4: Now octopus can be cross compiled. To do it, he user has to pass two variables to the configure script: FC_INTEGER_SIZE=4 CC_FORTRAN_INT=int With this change octopus compiles in a Blue Gene/P. 2009-06-24 15:19 marques * [r5632] src/mgga_x_br89.c: Forgot a factor. 2009-06-24 15:18 marques * [r5631] src/mgga_x_br89.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/work_mgga_x.c, src/xc.h: Added the famous new functional of Tran & Blaha. This was not tested, and there is a factor of 2 that is bugging me... 2009-06-24 14:26 marques * [r5630] src/Makefile.am, src/libxc_master.F90, src/mgga_x_br89.c, src/mgga_x_br97.c: *) I made a mistake in the year of becke-roussel *) hopefully it now compiles 2009-06-24 14:15 marques * [r5629] src/Makefile.am, src/gga.c, src/gga_c_am05.c, src/gga_c_p86.c, src/gga_perdew.c, src/gga_xc_lb.c, src/hyb_gga.c, src/lda.c, src/libxc_master.F90, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_br97.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/test.c, src/work_gga_becke.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) Hartree-Fock now works with spinors (I hope) *) Added Becke-Roussel Meta-GGA. This one should be working asa it was tested against a piny_md. *) Because of that i had to change slightly the interface to libxc 2009-06-03 23:47 dstrubbe * [r5556] src: *) Changed svn:ignore properties to get rid of a bunch of ? from svn status. *) Added FromScratch = yes to some tests to remove warnings about being unable to read from restart directory. *) Added a Cl pseudopotential since I am using this frequently. 2009-05-27 11:05 marques * [r5509] ChangeLog: Small changes required to compile octopus with ifort 2009-05-26 09:23 marques * [r5496] ChangeLog: *) Added a MemoryLimit variable. Octopus will stop if this variable is set and if the total memory depasses its value *) Octopus was not compiling in 4D due to array mismatches 2009-05-18 08:25 marques * [r5418] ChangeLog, src/libxc_master.F90, src/xc_f.c: Changes necessary to compile octopus in single precision more. Alberto, I guess I made a disaster in your opt-control code (that now will not wortk in single precision). The problem are the minimizing routines that do not have interfaces in single precision more. One should add it... 2009-05-13 10:54 marques * [r5381] src/gga_c_pbe.c, src/gga_x_pbe.c: Added a couple of reparametrizations of the PBE by the group of Klaus Capelle. Note that all the other combinations present in the paper can be obatined by combining the already existing exchanges and correlations of PBE and PBE_SOL. For example: GCGX = x_PBE_SOL + c_PBE 2009-04-21 07:52 marques * [r5298] testsuite/Makefile.am: I implemented the inversion of the Kohn-Sham equations (static). It seems to work in simple cases, but the iterative procedure does lack stability, and fails to converge for more complicated densities... 2009-04-17 12:56 marques * [r5258] ChangeLog, Makefile.am, configure.ac, m4/acx.m4, m4/fcflags.m4, src/Makefile.am, src/functionals.c, src/get_funcs.pl, src/gga.c, src/gga_c_am05.c, src/gga_c_lm.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c, src/gga_x_2d_b86_mgc.c, src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_wc.c, src/gga_xc_1w.c, src/gga_xc_b97.c, src/gga_xc_edf1.c, src/gga_xc_lb.c, src/gga_xc_xlyp.c, src/hyb_gga.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_x.c, src/lda_x_2d.c, src/lda_xc_teter93.c, src/libxc_master.F90, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/mgga_x_tpss.c, src/mgga_xc_vsxc.c, src/mix_func.c, src/special_functions.c, src/string_f.h, src/test.c, src/util.c, src/util.h, src/work_gga_becke.c, src/work_gga_x.c, src/work_gga_x_2d.c, src/work_lda.c, src/work_mgga_c.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c, src/xc_s.h, testsuite/Makefile.am, testsuite/xc-consistency.c, testsuite/xc-get_data.c, testsuite/xc-reference.pl, testsuite/xc-run_testsuite: Changed the license with the script that Tobias sent. Thanks Tobias. 2009-04-13 22:25 xavier * [r5203] Makefile.am: This fixes the problem with make distcheck. 2009-03-31 09:29 marques * [r5134] ChangeLog, Makefile.am, src/Makefile.am: A couple more fixes to the make environment 2009-03-31 09:09 marques * [r5132] AUTHORS, NEWS, README, src/lda_x.c: Little corrections to some stupid files 2009-03-26 10:27 marques * [r5117] ChangeLog, Makefile.am, PACKAGING, configure.ac, m4/acx.m4: Several details necessary to package libxc. *) There is now a PACKAGING file *) FCCPP explanation now appears in ./configure --help *) Automatic generation of ChangeLog file -- maybe it would be better to separate it per years, but I don't know how to do it well... 2009-03-20 14:40 marques * [r5093] src/lda_x_2d.c: Forgot this file... sorry. 2009-03-20 12:00 marques * [r5092] DONE, src/lda_c_2d_prm.c, src/lda_c_hl.c, src/test.c: Some more fixes, and now HL also has Kxc. 2009-03-20 09:48 marques * [r5091] configure.ac, src/Makefile.am, src/lda_c_1d_csc.c, src/lda_c_2d_amgb.c, src/lda_x.c, src/test.c, src/work_lda.c, src/work_lda_1d.c: Reorganization of the LDAs of reduced dimension. Now there is a common driver routine in work_lda that handles 1, 2, and 3 dimensions. I also took the opportunity to add fxc and kxc to the 2d ldas (both exchange and amgb). I do not know if his is useful (someone interested in hyperpolarizabilities of 2D systems?), but I added it for completeness. 2009-03-17 10:03 mjv500 * [r5087] src/lda_x.c: MIGUEL CHECK THIS stray float 2009-03-16 08:33 marques * [r5086] src/gga_x_am05.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_bayesian.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_wc.c, src/lda_x.c, src/mgga_x_m06l.c, src/test.c, src/util.h, src/work_gga_x.c: Som cleaning in the ggas 2009-03-11 09:00 marques * [r5079] src/string_f.h: It is easier to maintain a copy of this file here, so that this library is indeed independent. 2009-03-11 08:58 marques * [r5078] src/Makefile.am, src/lda_c_vwn.c, src/xc_f.c: Now also VWN has analytical Kxc 2009-03-09 16:52 mjv500 * [r5070] configure.ac: had to fix dependencies after removal of libstring_f - someone competent check this 2009-03-09 14:08 marques * [r5068] DONE, src/lda_c_pw.c: Now pw also has analytical Kxc 2009-03-09 12:30 marques * [r5066] DONE, src/test.c: I got rid of libstring_f. It was replaced simply by a header file (string_f.h) that is included twice in octopus (liboct_parser and libxc/src). The main difference is that TO_C_STR passed to a subroutien instead of a function. I used the opportunity to fix the strcasestr definition that was quite broken. 2009-03-09 10:16 marques * [r5065] src/lda_c_pz.c: Now Perdew-Zunger has analitic 3rd derivatives. Due to that, the values of the hyperpolarizability test changed slightly (4th digit) 2009-03-09 09:11 marques * [r5064] src/lda.c, src/lda_c_rpa.c, src/lda_c_wigner.c, src/lda_xc_teter93.c, src/test.c, src/util.h, src/work_lda.c: *) Added support for the calculation of kxc (the 3rd derivative of Exc) in libxc. I also changed the interface to something more reasonable. Now we have, when spin is polarized, kxc(4) = (uuu, uud, udd, ddd) *) Now octopus does stop if one tries to run with fxc or kxc != LDA. Up to now it was simply ignoring fxc (i.e., it was performing an RPA calculation). David and Xavier, please check this one out. 2009-03-05 13:04 marques * [r5037] src/lda.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_xc_teter93.c, src/test.c, src/util.h, src/work_lda.c, src/xc.h: *) Simplified a bit more the interface to the routines. *) Added support for spin-unpolarized Kxc, and added the third derivatives of wigner and rpa corelation functionals. 2009-03-05 09:13 marques * [r5036] src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_xc_teter93.c, src/work_lda.c: Cleaned a bit the LDAs. 2009-02-25 17:40 xavier * [r5002] src/Makefile.am, src/lda_c_2d_prm.c, src/lda_c_2d_prm08.c, src/libxc_master.F90, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c: Due to the 31 character limitation I had to rename the lda_c_2d_prm08 functional to lda_c_2d_prm. Miguel, can you check that I did it correctly? 2009-02-25 10:25 marques * [r4999] src/Makefile.am, src/lda_c_1d_csc.c, src/libxc_master.F90, src/test.c, src/work_lda_1d.c, src/xc.h, src/xc_config.h, src/xc_f.c: I implemented the 1D correlation LDA of Barone's group. Note that this has not been tested, and that there is the exchange missing... 2009-02-06 00:23 dstrubbe * [r4926] m4/acx.m4: The macro that checks for "very long lines" used a test program with a line that was very long, but still not nearly so long as some lines generated by the ALLOCATE preprocessor macro in the code. The PGI 8.0-1 Fortran compiler passed that test in the configure script since it could handle 140 characters in a line, but could not handle 270 characters. I approximately tripled the length of that line in the test program to 433 characters, so that now PGI is considered not to accept long lines. 2009-01-05 10:41 marques * [r4849] DONE, TODO, src/Makefile.am, src/gga_x_bayesian.c: Added a new form for the exachange enhancement factor that comes from a bayesian best fit procedure 2008-12-02 08:38 marques * [r4810] src/hyb_gga_xc_b1wc.c: Added a new hybrid, XC_HYB_GGA_XC_mPW1K (modified Perdew-Wang for kinetics) 2008-12-01 09:58 marques * [r4809] TODO, src/gga_xc_b97.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b97.c: Added the Schmider-Becke 98 Hybrid GGA. This is again a reparametrization of the Becke-97 form. There are 6 versions of it in that paper, and I included them all. Although the functional is a hybrid, I had to include also the "pure" GGA versions. The keywords are: for the "pure" GGAs XC_GGA_XC_SB98_1a, XC_GGA_XC_SB98_1b, XC_GGA_XC_SB98_1c, XC_GGA_XC_SB98_2a, XC_GGA_XC_SB98_2b, XC_GGA_XC_SB98_2c to be used as a hybrid XC_HYB_GGA_XC_SB98_1a, XC_HYB_GGA_XC_SB98_1b, XC_HYB_GGA_XC_SB98_1c XC_HYB_GGA_XC_SB98_2a, XC_HYB_GGA_XC_SB98_2b, XC_HYB_GGA_XC_SB98_2c 2008-11-28 15:40 marques * [r4804] TODO, src/Makefile.am, src/gga_xc_xlyp.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b3p86.c, src/hyb_gga_xc_b3pw91.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_x3lyp.c: Cleaned up a bit the hybrid GGAs, and added some more hybrids on the process. Let me see if I don't forget any: XC_HYB_GGA_XC_mPW3PW, XC_HYB_GGA_XC_B1LYP, XC_HYB_GGA_XC_B1PW91, XC_HYB_GGA_XC_mPW1PW, XC_HYB_GGA_XC_mPW3LYP 2008-11-28 10:07 marques * [r4802] src/gga_x_2d_b86_mgc.c, src/gga_x_pw91.c: *) Fixed the parameters of mPW91. I believe that this functional is correct now *) Added the correct parameters for the 2D B86 MGC functional 2008-11-27 10:39 marques * [r4796] testsuite/hyb_gga_xc_b3lyp.data: There was a small but in b3lyp that was solved. Now libxc gives exactly the same thing as the repository, so I submit the repository data 2008-11-27 10:36 marques * [r4795] TODO, src/Makefile.am, src/gga.c, src/gga_xc_1w.c, src/gga_xc_edf1.c, src/hyb_gga.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b3p86.c, src/hyb_gga_xc_b3pw91.c, src/hyb_gga_xc_b97.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/hyb_gga_xc_x3lyp.c, src/mix_func.c, src/xc.h: *) Rewrote the way that functionals that are linear combinations of others are handled. *) Added three new GGAs of this type that were constructed for water: XC_GGA_XC_PBE1W, XC_GGA_XC_MPWLYP1W, and XC_GGA_XC_PBELYP1W 2008-11-26 10:24 marques * [r4794] src/hyb_gga_xc_b97.c: Sorry, there was a misspel that broke the compilation 2008-11-26 09:43 marques * [r4793] DONE, TODO, src/Makefile.am, src/gga.c, src/gga_xc_b97.c, src/hyb_gga.c, src/hyb_gga_xc_b1wc.c, src/hyb_gga_xc_b97.c, src/libxc_master.F90, src/util.h, src/work_gga_becke.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c, testsuite/xc-reference.pl: Added the hybrid functionals corresponding to the becke 97 GGAs. They are: XC_HYB_GGA_XC_B97, XC_HYB_GGA_XC_B97_1, XC_HYB_GGA_XC_B97_2, XC_HYB_GGA_XC_B97_K, and XC_HYB_GGA_XC_B97_3 2008-11-25 10:35 marques * [r4789] src/work_gga_becke.c: Forgot this file... 2008-11-25 10:31 marques * [r4788] src/Makefile.am, src/gga_xc_b97.c, src/gga_xc_hcth.c, src/test.c: Rewrote the B97 class of functionals. Now it also includes fxc and some mroe elements of this family. BTW, Xavier, included is the functional of Grimme that you sent me long ago... of course that to use it, one should also add the vdW term (trivial, actually) 2008-11-20 15:18 marques * [r4779] src/gga_xc_hcth.c, testsuite/gga_xc_b97_1.data, testsuite/gga_xc_b97_2.data: Added two other variants of Becke 97 2008-11-20 14:50 marques * [r4778] src/gga_xc_hcth.c, testsuite/gga_xc_b97.data: Added Becke 97 functional 2008-11-14 13:49 marques * [r4769] m4/fcflags.m4: Small things I found while trying to compile in the new IBM Power 6 of CNRS 2008-10-22 09:52 marques * [r4698] src/mgga_x_lta.c, src/work_mgga_x.c, src/xc_f.c: Some bugs in the LTA corrected. I think one-shot calculations with LTA are fine, but self-consistent calculations give nonsense... 2008-10-22 07:06 marques * [r4696] src/mgga_x_lta.c, src/mgga_xc_vsxc.c, src/test.c, src/work_mgga_c.c, src/work_mgga_x.c, testsuite/xc-consistency.c: *) Make check should work now. Can you please check, David? *) Some bug fixes in the mggas, but there are still issues 2008-10-20 14:21 xavier * [r4687] src/xc_f.c: The name of a libxc function was too long for fortran. 2008-10-20 13:21 marques * [r4686] src/libxc_master.F90, src/work_mgga_c.c: I implemented the self-consistent MGGA functionals. However, calculatiosn with them do not converge! I am not sure if it is a bug somewhere, or numerical instabilities. I am inclined to the first option, of course, but I am not really sure. 2008-10-20 09:39 marques * [r4684] src/xc.h, src/xc_f.c: Sorry for the mess: it should compile now! 2008-10-20 09:32 marques * [r4683] src/Makefile.am, src/gga_x_2D_b86_mgc.c, src/gga_x_2d_b86_mgc.c, src/lda_c_2D_amgb.c, src/lda_c_2D_prm08.c, src/lda_c_2d_amgb.c, src/lda_c_2d_prm08.c, src/work_gga_x_2d.c: Cleanup the mess of 2d and 2D. Now, everything is lowercase. 2008-10-20 09:23 marques * [r4682] src/Makefile.am, src/gga_x_2D_b86_mgc.c, src/lda_c_2D_amgb.c, src/lda_c_2D_prm08.c, src/lda_c_amgb.c, src/lda_c_prm08.c, src/work_gga_x_2d.c: Added 2d to the functionals in 2d 2008-10-20 09:12 marques * [r4680] src/Makefile.am, src/gga_x_2D_b86_mgc.c, src/mgga_xc_vsxc.c, src/test.c: I added support for mgga calculations in the one_shot CalculationMode. Note that we can _not_ dor self-consistent mgga calculations at the moment. I also added a new 2D functional that is going to be submitted soon. 2008-10-17 16:54 marques * [r4672] src/Makefile.am: Sorry, 2D GGAs will only go in the near future ;)) Now it should compile. 2008-10-17 14:55 marques * [r4671] src/Makefile.am, src/mgga_x_gvt4.c, src/mgga_xc_vsxc.c, src/util.h, src/work_mgga_c.c: *) Added support for the vsxc correlation functional. Again, I have to repeat that meta-GGAs have not been properly tested! 2008-10-08 13:00 marques * [r4616] src/gga_perdew.c, src/mgga_c_tpss.c, src/work_mgga_x.c: Some small fixes 2008-10-07 07:45 marques * [r4599] src/Makefile.am, src/mgga_x_gvt4.c, src/mgga_x_m06l.c, src/mgga_x_tau_hcth.c, src/test.c: Added the exchange part of the tau-HCTH functional 2008-10-06 14:22 marques * [r4592] src/Makefile.am, src/mgga_x_gvt4.c, src/mgga_x_m06l.c, src/util.h: Added the exchange part of VSXC (called GVT4 for whatever reason). 2008-10-06 12:46 marques * [r4591] src/mgga_x_m06l.c: *) Changed the copyright notice to something more "correct" 2008-10-06 12:43 marques * [r4590] src/Makefile.am, src/gga_x_pbe.c, src/mgga_x_lta.c, src/mgga_x_m06l.c, src/mgga_x_tpss.c, src/test.c, src/util.h, src/work_mgga_x.c: *) Exchange in MGGA now is written in terms of x and t *) Added the exchange part of the M06l functional 2008-10-01 15:02 marques * [r4582] src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/test.c, src/util.h, src/work_mgga_x.c: I have implemented the correlation functional of TPSS. I made the usual tests for the derivatives and they seem to work. However, I would consider this functional highly experimental ;) 2008-09-17 10:02 marques * [r4529] src/mgga_x_lta.c, src/mgga_x_tpss.c, src/test.c, src/work_mgga_x.c: I believe that now the exchange in TPSS is working. It has been transformed to the new interface. It still has to be tested in real circunstances, of course. 2008-09-16 14:51 marques * [r4524] src/mgga.c, src/mgga_x_lta.c, src/work_mgga_x.c: I now believe that the LTA is working. 2008-08-25 13:22 marques * [r4513] src/work_mgga_x.c: Sorry, forgot this detail 2008-08-25 13:08 marques * [r4512] src/Makefile.am, src/functionals.c, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_lta.c, src/mgga_x_tpss.c, src/work_mgga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-get_data.c: Initial support for meta-GGAs. For now, I only added the local tau approximation, but without real testing. I will proceed to add also the TPSS. Note that for now, octopus is not able to use these functionals. 2008-08-25 09:19 marques * [r4511] src/gga_c_lm.c, src/lda_c_hl.c: *) added von Barth and Hedin LDA *) Now langreth & Mehl depends on the vBH LDA as it should 2008-08-21 14:12 marques * [r4505] DONE, TODO, src/Makefile.am, src/gga_c_lm.c: Added Langreth & Mehl GGA correlation 2008-06-13 11:09 marques * [r4278] src/Makefile.am, src/lda_c_prm08.c, src/libxc_master.F90, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c: *) Added a 2D correlation functional by Esa, Stefano and me to the library. 2008-05-30 07:45 marques * [r4209] src/util.h: Some people were having problems with the definition of M_E. Apparently, it is not standard (ansi) C, so we redefine it in case we are asked strict ansi 2008-05-07 08:56 marques * [r4171] DONE, src/gga_perdew.c: Small problem with the PBE solved. 2008-05-07 08:46 marques * [r4170] src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c, src/util.h, testsuite/xc-consistency.c: Implemented the second derivatives of the PBE xc functional. There seems to be still a small error when for v2rho2 for spin unpolarized. 2008-05-07 07:31 marques * [r4169] src/Makefile.am, src/hyb_gga_xc_b1wc.c: Added new hybrid functional (B1WC) 2008-04-30 13:18 marques * [r4129] DONE, src/gga_x_ft97.c, src/work_gga_x.c: Now also FT97 gets second derivatives. This took me almost a day to do :(( 2008-04-29 13:41 marques * [r4125] src/gga_x_am05.c: AM05 (exchange part) gets second derivatives also 2008-04-29 11:41 marques * [r4124] src/gga_c_pbe.c, src/gga_x_wc.c: Secon derivatives of the WC functional 2008-04-29 10:05 marques * [r4123] src/Makefile.am, src/gga_c_am05.c, src/gga_c_pbe.c, src/gga_x_am05.c, src/gga_x_lg93.c, src/gga_x_mpbe.c, src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/util.h: Added two new functionals: mPBE and xPBE (both exchange and correlation) 2008-04-29 08:23 marques * [r4122] DONE, src/lda_xc_teter93.c: Now also Teter has second derivatives 2008-04-29 07:56 marques * [r4121] DONE, src/lda_c_pw.c: Now also PW92 is OK (including the second derivatives) 2008-04-28 14:29 marques * [r4118] DONE, src/lda_c_hl.c, src/lda_c_pz.c, src/lda_c_vwn.c: Added the second derivatives to Perdew-Zunger. 2008-04-28 14:04 marques * [r4117] src/hyb_gga_xc_b3lyp.c, src/lda_c_vwn.c, src/xc.h: *) Now B3LYP has the correct definition of the VWN spin interpolation (correct from the point of view of Gaussian implementation) 2008-04-28 13:15 marques * [r4116] src/lda_c_hl.c, src/lda_c_vwn.c: *) Added second derivatives of vwn functional 2008-04-28 11:45 marques * [r4115] DONE, src/Makefile.am, src/lda_c_hl.c, src/lda_c_rpa.c, src/lda_c_wigner.c, src/util.h, src/work_lda.c, src/xc_config.h, testsuite/xc-consistency.c: *) Code should now compile in single precision mode *) I am rewritting the LDA part. I created a system similar to the exchange in GGA, where one only has to write a formula in terms of rs and zeta. *) Added the second derivatives os a number of LDA functionals. 2008-04-28 08:12 marques * [r4113] src/libxc_master.F90, src/xc.h, src/xc_f.c: Commented all references to the PRM functional that is currently ni the drawing board. Hopefully, the problems will be solved, and I will commit it soon ;) 2008-04-28 07:53 marques * [r4112] DONE, src/gga.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pbea.c, src/gga_x_pw86.c, src/gga_x_rpbe.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_x.c, src/libxc_master.F90, src/xc.h, src/xc_f.c, testsuite/Makefile.am, testsuite/xc-consistency.c, testsuite/xc-run_testsuite: *) Added a run mode that allows for one-shot calculations. This means that we can do the self-consistent cycle with one xc functional, and then use that density and wave-functions to calculate the energy using another functional. Note that this does not work in HF or with Hybrid functionals! This also requires some cleaning in libxc, so do not be surprised if it segfaults (see libxc/DONE file for a resume of what is working in a clean way) *) Added a lot of fxc for exchange GGA functionals. Now the next task will be the fxc for the LDA correlation functionals. 2008-04-18 09:06 xavier * [r4081] Makefile.am: Incorporated spglib as a external library (http://spglib.wiki.sourceforge.net/), a C code to search symmetries of crystals. All source files are a clean copy of version 91 from the svn repository. 2008-04-02 16:54 marques * [r4030] src/gga_x_pbea.c: Macro call missing. 2008-04-02 14:21 marques * [r4025] src/Makefile.am, src/gga_x_pbea.c: Added new functional Madsen 07. This was sent to me by the author. 2008-04-02 14:14 marques * [r4024] src/gga_c_am05.c, testsuite/xc-consistency.c: I believe that now the implementation is correct. It does give the same energy as the reference implementation I have from the authors, and xc-consistency gives me a small error, which probably means that the derivatives are correct. 2008-03-31 20:19 marques * [r3993] src/gga_c_am05.c, src/gga_x_am05.c, src/work_gga_x.c: Added a first implementation of AM05 correlation. This is still not working. I again have some doubts concerning the spin-polarized implementation, and I am waiting for the authors to answer mye mail before finishing my implementation. 2008-03-31 19:59 marques * [r3992] src/Makefile.am: I also forgot this file. Let us see if it now compiles. 2008-03-31 14:41 marques * [r3988] m4/acx.m4, m4/fcflags.m4: I believe that I forgot these files. 2008-03-31 14:38 marques * [r3987] configure.ac: This should solve the problem of Xavier with the g95 build. It is not pretty though, and I would be happy if one of you automake experts could clean it... 2008-03-28 14:16 marques * [r3962] src/special_functions.c: Forgot this file 2008-03-28 14:02 marques * [r3961] configure.ac, m4/gsl.m4, src/Makefile.am, src/gga_x_am05.c, src/util.h, src/work_gga_x.c, testsuite/Makefile.am, testsuite/xc-consistency.c: *) Removed dependency on the GSL. By other words, I reimplemented the Lambert function I needed. *) I believe that the exchange part of AM05 is now working *) Some more work on fxc in the GGAs. Now xc-consistency also calculates the finite difference fxc to test against analitical values. There are still some issues with spin in this routine 2008-03-26 15:34 xavier * [r3951] testsuite/Makefile.am: Because of the linking order, sometimes gsl couldn't be found. 2008-03-22 16:48 xavier * [r3927] m4/gsl.m4: gsl.m4 is also required by libxc. 2008-03-18 13:55 xavier * [r3908] configure.ac: * Added a check for the inline keyword in libxc. 2008-03-18 12:57 marques * [r3906] configure.ac, src/Makefile.am, src/gga_x_am05.c, testsuite/Makefile.am, testsuite/xc-reference.pl: Added _experimental_ and _incomplete_ support for the AM05 functional. For now, there is only exchange (correlation is actually simple), and I have no idea on how to write it for spin-polarized systems. I have contacted the authors of the functional to sort out the issues. As AM05 needs a lambert function, I had to add a dependence on the GSL. I plan to remove it further on (I will have to copy the function...) 2008-03-17 11:16 marques * [r3901] src/gga.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_wc.c, src/gga_xc_edf1.c, src/gga_xc_xlyp.c, src/hyb_gga.c, src/libxc_master.F90, src/mgga_c_tpss.c, src/work_gga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c, testsuite/xc-reference.pl: First attempt at fxcs using GGAs. For now, two functionals are implemented: B88 and LB93. There are still some issues for spin _unpolarized_, as I am not sure of some factors of 2. 2008-03-10 08:11 xavier * [r3855] src/Makefile.am: This should fix the compilation problems in libxc. 2008-03-10 00:43 xavier * [r3853] src/Makefile.am, src/libxc.F90, src/libxc_master.F90: Having both libxc.F90 and libxc.f90 confused automake, so I renamed libxc.F90 to libxc_master.F90 (for lack of a better name). 2008-03-09 23:24 xavier * [r3852] src/Makefile.am: File libxc.F90 was also missing from Makefile.am. 2008-03-09 09:49 xavier * [r3846] src/Makefile.am: One libxc file was missing from the distribution. 2008-03-07 08:24 marques * [r3836] src/Makefile.am, src/xc_s.h: Let's see if aramis is able to compile in single precision mode like this 2008-03-06 11:59 xavier * [r3832] src/Makefile.am: Libxc still had problem with vpaths, this fixes it (I don't know if it is the correct way to do it, though). 2008-03-06 08:55 marques * [r3830] src/Makefile.am: I hope this solves the compilation issue in pepita. I hate this vpath thing!!! 2008-03-05 14:42 marques * [r3823] src/Makefile.am: I hope this fixes the automatic compilation 2008-03-05 08:38 marques * [r3819] src/Makefile.am: Dependency missing in the makefile. Hope this solves your problem, Alberto... 2008-03-04 09:26 marques * [r3810] configure.ac, src/Makefile.am, src/functionals.c, src/get_funcs.pl, src/gga.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_wc.c, src/gga_xc_edf1.c, src/gga_xc_hcth.c, src/gga_xc_lb.c, src/gga_xc_xlyp.c, src/hyb_gga.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b3p86.c, src/hyb_gga_xc_b3pw91.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/hyb_gga_xc_x3lyp.c, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_x.c, src/lda_xc_teter93.c, src/libxc.F90, src/libxc.f90.in, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/util.c, src/util.h, src/work_gga_x.c, src/xc.h, src/xc_config.h, src/xc_config.h.in, src/xc_f.c, src/xc_s.h: Now we can compile libxc in both float and double. This is accomplish by adding _s_ to the name of the single precision routines. I did not find a way of overloading the routines in Fortran in order to provide for a single interface to both single and double. P.S. Some tests are failing in my machine in single precision (apparently unrelated to libxc), and the wavepacket test is failing (in double precision) 2008-03-03 09:04 marques * [r3803] configure.ac, src/gga.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_x_wc.c, src/gga_xc_edf1.c, src/gga_xc_hcth.c, src/gga_xc_lb.c, src/gga_xc_xlyp.c, src/hyb_gga.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b3p86.c, src/hyb_gga_xc_b3pw91.c, src/hyb_gga_xc_o3lyp.c, src/hyb_gga_xc_pbeh.c, src/hyb_gga_xc_x3lyp.c, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_x.c, src/lda_xc_teter93.c, src/libxc.f90, src/libxc.f90.in, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/test.c, src/util.c, src/util.h, src/work_gga_x.c, src/xc.h, src/xc_config.h.in, src/xc_f.c: Now we can compile libxc either in single or in double precision. I did not like the previous way it was done, i.e, but having _dp and _sp in the routines and doing all the necessary conversions. I think that this is cleaner. 2008-02-20 09:31 marques * [r3729] src/gga_x_pw91.c: Added the mPW functional. I still have some doubts concerning the constants in the functional (they were taken from http://scsg20.unige.ch/~dulak/files/functionals.pdf), so they will eventually have to be checked. 2008-02-16 14:30 xavier * [r3698] src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c: The declaration of "inline void" functions causes problems with the Sun C compiler. Patch submited by Marcin Dulak. 2008-02-15 13:37 marques * [r3695] src/Makefile.am, src/lda_xc_teter93.c: *) Added support for Ilya Tokatly's pressure as a measure of localization. For this I reorganized the output layer of octopus. I hope it wortks ;) *) Added the teter 93 functionals to libxc 2008-02-12 11:24 marques * [r3681] src/Makefile.am: My previous commit was not correct: xc_funcs.h should be installed, but not included in the distribution. 2008-02-12 11:18 marques * [r3680] src/Makefile.am: xc_funcs.h was not being installed. 2008-01-30 10:10 marques * [r3668] src/gga_perdew.c: Bug correction from Jussi Enkovaara: I found a small bug in the PBE of libxc. In the function "perdew_params" in the file "gga_perdew.c" the total gradient "pt->gdmt" /* get gdmt = |nabla n| */ pt->gdmt = sigma[0]; if(pt->nspin == XC_POLARIZED) pt->gdmt += 2.0*sigma[1] + sigma[2]; can become a small negative number (in my antiferromagnetic system ~ -1e-20), and the following square root produces then NaN. I fixed that with a simple if statement i.e. /* get gdmt = |nabla n| */ pt->gdmt = sigma[0]; if(pt->nspin == XC_POLARIZED) pt->gdmt += 2.0*sigma[1] + sigma[2]; if(pt->gdmt < 0.0) pt->gdmt = MIN_GRAD*MIN_GRAD; pt->gdmt = sqrt(pt->gdmt); 2008-01-23 13:53 marques * [r3661] src/xc_f.c: Another memory leak fixed, this time in xc_f90_lda_end 2008-01-22 16:45 marques * [r3654] src/lda.c: Another bug found by valgrind. Xavier, can you check this one? 2008-01-09 13:12 marques * [r3639] testsuite/gga_c_pw91.data, testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) Checking of hybrids is now performed *) The guys at the functional repository now get the same PW91 functional as me, so I can commit their test file 2007-11-26 16:05 acastro * [r3608] src/gga_c_pbe.c: The xlc IBM compiler complained about using global variables within "inline" functions. I just made a copy of the affected constant definitions within the function bodies. 2007-11-23 20:39 xavier * [r3598] configure.ac, m4/acx.m4, testsuite/xc-get_data.c: * Now instead of using an integer of the size of a C pointer, there exists an opaque c_pointer_t type that has two methods associated, set_null and is_null. This is the same we have already for libxc. * For the parser blocks there is a different type, block_t. * The only exception is xc_functl_write_info where a pointer is used both as a pointer and an integer. The variable is defined as integer(SIZEOF_VOIDP), but we should fix it. * Removed the check for the non standard type 'long long' as a candidate for equivalence fortran integer, in theory this could be a problem, but is very likely that if a fortran integer is 8 bytes also a 'long' is 8 bytes. A better solution would be to check first if long long or int64_t are available, and then use them. * Removed the check for the size of a pointer in C, instead the size of void * is measured using the standard macro. With this changes octopus compiles with gcc -pedantic-errors. 2007-11-23 12:49 acastro * [r3594] src/test.c: I was trying to compile in an opteron using the Portland C compiler, and I got problems with the SSE2 extensions ("Illegal instructsion"?). I changed a bit the beak.h preprocessor test to avoid its usage. But Xavier, you may want to take a look at that change. The rest of the files are just "//" style comments, which the Portland C compiler does not accept. --This line, and those below, will be ignored-- M src/beak/beak.h M external_libs/libnbc/nbc_ialltoall.c M external_libs/libnbc/nbc.c M external_libs/libnbc/nbc_ibcast.c M external_libs/libnbc/nbc_iallreduce.c M libxc/src/test.c 2007-11-23 11:19 xavier * [r3589] m4/acx.m4: * The variable ResponseMethod now validates its value. * The C minimizer code was doing some very illegal things with pointers, now it is legal C89 code (at least for gcc -pedantic). * Removed some compiler warnings. 2007-11-22 12:47 marques * [r3587] TODO: Updated TODO list of libxc 2007-11-22 12:43 marques * [r3586] src/Makefile.am, src/hyb_gga_xc_pbeh.c, src/hyb_gga_xc_x3lyp.c: Two more hybrid functionals: PBE0 and X3LYP. I have still a list of another 7 hybrids to include. 2007-11-19 16:43 marques * [r3554] src/gga_c_lyp.c, src/gga_c_pbe.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_xc_hcth.c, src/hyb_gga.c, src/lda_c_amgb.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_x.c: Made the references more uniform. 2007-11-19 14:33 marques * [r3552] src/hyb_gga_xc_o3lyp.c: Forgot this file. 2007-11-19 14:32 marques * [r3551] src/Makefile.am, src/functionals.c, src/get_funcs.pl, src/hyb_gga.c, src/hyb_gga_b3pw91.c, src/hyb_gga_xc_b3lyp.c, src/hyb_gga_xc_b3p86.c, src/hyb_gga_xc_b3pw91.c, src/libxc.f90, src/xc_f.c: Now octopus can use hybrid functionals. The exact exchange part is handled within the OEP, while the rest is taken care by libxc. I found very hard to test these functionals. Quantum chemical calculations use basis sets and full potential. The ideal would be a 3D jellium sphere, or something like that. If you know of one such calculation... I will now try to implement it using Hatree-Fock for the exact exchange part. 2007-11-16 16:43 marques * [r3529] src/Makefile.am, src/get_funcs.pl, src/gga.c, src/gga_xc_lb.c, src/hyb_gga.c, src/hyb_gga_b3pw91.c, src/util.h, src/xc.h: Initial support for hybrids. I also implemented B3PW91, which historically was the first hybrid (I think). This is not at all tested, of course. 2007-11-15 15:58 marques * [r3522] src/get_funcs.pl, src/gga.c, src/gga_xc_lb.c, src/libxc.f90, src/xc.h, src/xc_f.c: The LB94 functionals is now working. There are two versions, one modified and another unmodified. The unmodified gives the same results as my 2001 calculations. I did not test the modified version, though. I made some more cosmetic arrangements, like adding the "_m" and "_t" suffixes to libxc.F90 2007-11-14 16:14 lorenzen * [r3513] m4/acx.m4: Bugfix: I had to insert the $LDFLAGS at two more spots in the libxc AC macros. 2007-11-14 15:14 lorenzen * [r3511] m4/acx.m4: Bugfix: the check for Fortran integer size in libxc configure forgot about $LDFLAGS during linkage. 2007-11-12 11:30 marques * [r3494] src/Makefile.am: Dependecy missing: when compiling without fortran, xc_funcs.h was not generated. 2007-11-12 10:57 marques * [r3492] src/Makefile.am, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_perdew.c, src/util.h: I built a common framework for John Perdew's functionals. This simplified a lot both PBE and PW91. Incidentally, I found why my implementation of PW91 (correlation) was giving slightly different results than the reference implementation in the Density functional repository of Daresbury. It is related to the number of digits in one constant. I believe the error is in the repository, but I mailed them to sort out this issue. 2007-10-26 16:08 lorenzen * [r3432] src/Makefile.am: Bugfix: this change repairs the make distcheck target, so the distcheck Bot should not fail anymore. Some dependencies had to be made explicit because Automake's dependency tracking only has limited support for built headers. 2007-10-25 13:51 marques * [r3418] Makefile.am, TODO: Added a TODO file 2007-10-25 13:32 marques * [r3417] src/Makefile.am, src/gga_x_wc.c, src/gga_xc_edf1.c, src/gga_xc_xlyp.c: Two new functionals GGA functionals: Wu & Cohen XLYP 2007-10-24 10:14 xavier * [r3395] src/gga_c_pw91.c: Small fixes: * Inline functions can't use static global variables. * Removed unused multigrid code and added some debug info. * Assembler is now preprocessed using FCCPP, this is because Sun C compiler (cc -E) gets hanged with .S files. * Workaround for a bug in gfortran openmp support. * Fixed a misspelled openmp clause. 2007-10-21 17:57 acastro * [r3388] src, testsuite: Added some new generated files to the svn:ignore lists. 2007-10-18 09:47 marques * [r3376] src/Makefile.am, src/gga.c, src/gga_c_lyp.c, src/gga_x_b88.c, src/gga_xc_edf1.c, src/gga_xc_lb.c, src/util.h, src/xc.h, testsuite/Makefile.am, testsuite/gga_xc_edf1.data: Added EDF1 functional. This is again a fit, this time by Adamson, Gill, and Pople. 2007-10-17 12:03 marques * [r3372] COPYING, src/functionals.c, src/get_funcs.pl, src/gga.c, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_c_pw91.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/gga_xc_hcth.c, src/gga_xc_lb.c, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_x.c, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/test.c, src/util.c, src/util.h, src/work_gga_x.c, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c, testsuite/xc-reference.pl: I changed the license to the LGPL 3.0. I will also do that to libparser. I think that the LGPL is a bit better for these licenses if one wants them to be included in other (non-GPL) programs. Note: I added only me to the copyright line, as most of the work in this library has been done by me. If, however, if you changed any of the files and want your name to appear, please add it. 2007-10-17 10:59 marques * [r3370] src/Makefile.am, src/gga_lb.c, src/gga_xc_hcth.c, src/gga_xc_lb.c, testsuite/gga_xc_hcth_120.data, testsuite/gga_xc_hcth_147.data, testsuite/gga_xc_hcth_407.data, testsuite/gga_xc_hcth_93.data: Added the HCTH class of functionals. These are fits to several (sometimes 407) molecules. They seem to be the most precise GGAs for a large class of molecules. 2007-10-16 14:54 xavier * [r3367] src/Makefile.am, src/libxc.f90: Now the libxc_funcs module is used through libxc. As libxc is a standalone we should have a simple (and constant) interface. 2007-10-16 13:53 marques * [r3365] src/Makefile.am, src/gga.c, src/gga_c_pw91.c, src/gga_lb.c, testsuite/xc-reference.pl: Added pw91 correlation functional. Sometimes, I get differences in the 9th digit when compared to reference values. I am not sure if it is a real bug or not. 2007-10-16 07:08 acastro * [r3364] src/Makefile.am: The package created by "make dist" did not contain the get_funcs.pl script. 2007-10-16 03:02 acastro * [r3363] src/Makefile.am: Depending on which machine I built the code (from scratch, doing autoreconf + configure + make) I got an error... I think the problem is in the use of "+=" to define variables in automake, and in the resulting ordering of the compilation (the file xc_funcs.h is not created before it is needed). I think it is more robust in this way. 2007-10-15 17:41 lorenzen * [r3360] src/Makefile.am, src/get_funcs.pl, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c: The mgga and lca files were not processed. I don't know if this was intentionally but at least Octopus wants them. 2007-10-15 16:19 lorenzen * [r3359] src/Makefile.am, src/get_funcs.pl: This fixes the build problems with the automatically generated interface files for libxc. The problem was that the interface files were built in the source tree and not in the build tree. Now, $(srcdir) and $(top_builddir) are passed to the get_funcs.pl script. Passing these two variables is nearly always necessary when writing scripts like these. 2007-10-15 15:20 marques * [r3358] src/get_funcs.pl, src/gga_c_p86.c, src/gga_c_pbe.c, testsuite/xc-reference.pl, testsuite/xc-run_testsuite: I hope to have fixed the compilation issue now. 2007-10-15 14:54 marques * [r3357] src/gga_c_p86.c, src/gga_c_pbe.c: I wonder if this solves the problem with the compilation now 2007-10-15 14:20 xavier * [r3356] src/Makefile.am: This fixes compilation of libxc when building outside the sources directory. I don't know if it is the correct way to solve it, though. 2007-10-15 13:37 marques * [r3354] src/work_gga_x.c: Forgot this file... 2007-10-15 13:36 marques * [r3353] src/Makefile.am, src/get_funcs.pl, src/gga_c_lyp.c, src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_lb.c, src/gga_x.c, src/gga_x_b86.c, src/gga_x_b86_mgc.c, src/gga_x_b88.c, src/gga_x_dk87.c, src/gga_x_ft97.c, src/gga_x_g96.c, src/gga_x_lg93.c, src/gga_x_optx.c, src/gga_x_pbe.c, src/gga_x_pw86.c, src/gga_x_pw91.c, src/gga_x_rpbe.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_hl.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_rpa.c, src/lda_c_vwn.c, src/lda_c_wigner.c, src/lda_c_xalpha.c, src/lda_funcs.c, src/lda_x.c, src/libxc.f90, src/xc.h: Now there is a file per functional. I also added a perl script that allows to generate automatically the interfaces. Like this, in order to add a functional we do not have to touch any other part of the code. One just has to add a single file! 2007-10-15 09:48 marques * [r3352] src/gga.c, src/gga_c_pbe.c, src/gga_x.c, src/libxc.f90, src/xc.h: Added two more functionals: PBE_SOL (x and c), and RPBE (x) 2007-10-08 18:25 xavier * [r3322] m4/acx.m4: Bugfix: CFLAGS were not properly passed in some macros. This can cause problems if one of your flags is -m32. 2007-09-01 19:36 xavier * [r3156] src/lda.c: More fixes to the single precision version. Now it is possible to run gs calculations without segfaults. 2007-09-01 13:16 xavier * [r3154] src/gga.c, src/gga_lb.c, src/lca.c, src/libxc.f90, src/mgga.c, src/xc.h, src/xc_f.c: Added a single precision interface for the rest of libxc calls. 2007-09-01 11:17 xavier * [r3153] src/lda.c: Fixed a bug in my previous commit. 2007-09-01 10:29 xavier * [r3152] src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c, src/libxc.f90, src/util.c, src/util.h, src/xc.h, src/xc_f.c: * Added single precision interface lda functions in libxc, for the C interface functions with an extra _sp are single precision, for Fortran polymorphism is used. * Declared input arguments as const for lda functions in libxc. 2007-07-25 08:10 xavier * [r3102] src/util.h: Bugfix: M_SQRT2 was not available for libxc when the C compiler is in ANSI mode. Reported by GPAW developers. 2007-07-04 09:26 lorenzen * [r3065] src/Makefile.am, testsuite/xc-run_testsuite: * Added an environment variable SKIP_CHECK that can be set during a make distcheck to omit the testsuites: $ DISTCHECK_CONFIGURE_FLAGS="..." SKIP_CHECK=yes make distcheck This change is to provide the possibility to let the BuildBot run make distcheck regularly without the testsuites (just to find forgotten files in the Makefile.ams). this environment variable is honoured in testsuite/Makefile.am and libxc/testsuite/xc-run_testsuite. * Fixed a bug in the clean-local rule in share/PP. * Added *.mod and others to CLEANFILES in libxc/srx/Makefile.am 2007-06-19 08:50 acastro * [r3008] src: Finally, also (most of) the files generated by a typical "make" will also be ignored by the svn commands by including them in the svn:ignore lists. 2007-06-19 08:06 acastro * [r3007] src, testsuite: Now (almost all) the files generated by configure are also included in the svn:ignore properties. 2007-06-19 07:58 acastro * [r3006] ., src, testsuite: Added to the svn:ignore property of several directories the files generated by autoreconf. 2007-06-19 07:52 acastro * [r3005] .cvsignore: Removed the .cvsignore files, useless since a lot of time ago, I guess. 2007-06-14 16:26 xavier * [r2999] src/libxc.f90: Bugfix in libxc: The interface of xc_f90_lda was incorrect and the interface of xc_f90_lda_vxc was missing. 2007-06-14 11:11 xavier * [r2998] configure.ac, src/Makefile.am: * Added some modifications to libxc configuration files suggested by Yann Poullion to ease the integration with Abinit. 2007-06-13 17:49 xavier * [r2996] configure.ac, src/Makefile.am, src/libxc.f90: Moved the fortran interface of libxc to the libxc/src/ directory. This Instead of the C_POINTER, I defined some derived types (with a pointer inside), so in theory they should have enough space to hold a pointer but I have to test it. This approach is also more elegant as the types can't be passed incorrectly and their contents are private, so the user can't modify them without libxc. 2007-06-12 11:24 xavier * [r2992] configure.ac, src/xc_f.c: Bugfix: libxc was trying to compile the fortran interface even when --disable-fortran was specified. 2007-05-24 12:47 acastro * [r2927] src/mgga_x_tpss.c: Removed C++ ("//") comments in favor of old-style C comments ("/* */"), since some compilers refuse them. 2007-03-20 18:29 lorenzen * [r2772] Makefile.am, src/Makefile.am, testsuite/Makefile.am, testsuite/xc-reference.pl, testsuite/xc-run_testsuite: This is a boring maintenance commit concerning the automake build and distribution system. It is likely that some of the nightly builds will fail or that someone encounters building problems. In that case, just bug me, I feel in charge to fix that. I wanted to get VPATH builds working, i. e. compiling in a directory that does not contain the source code. This makes it easily possible to configure and build a single source tree with lots of different options (avoiding tedious copying). VPATH is basically a GNU make feature but the Makfefile.ams have to follow certain restrictions to get it working: 1. Relative file names should be constructed with the $(srcdir), $(top_srcdir), $(builddir), $(top_builddir) variables. 2. Wildcards should not be used in automake variables. This means that all source files have to be mentioned in the Makefile.am. This is a bit tiresome (especially in the PP directory) but it is recommended in the GNU Coding Standard and considered good practice. So, please add any .inp and .test files you include in the testsuite to the corresponding Makefile.ams. This also holds for the .psf files (and the .hgh) if a new element should be discovered... 3. I had to change the way the variable documentation is generated a bit. The main thing was to add command-line flags to specify input and output directories to the var2html.pl and mk_varinfo.pl scripts. 4. Filename flags for the compilers (like -I) should not be added to the corresponding variable in the configure.ac but to the AM_ version in the approripate Makefile.am (or to its per target variant). This makes use of $(srcdir), etc. possible. In some Makefile.ams the compilation rule is redefined, in these cases, it has to be checked if the AM_ variant is included (e. g. src/Makefile.am). There were some more things I ran across: 1. The testsuite can only be run after a make install because the share data is not available otherwise. For that reason, I replaced the check target by an installcheck-local rule. 2. The oct-run_testsuite script used hardcoded paths, they are now patched by the configure script. So, the oct-run_testuite is replaced by oct-run_testsuite.in and the original script will disappear in my next commit. 3. The libxc testuite also needed some fixing to consider different source and build trees. 4. I completely removed the AC_CONFIG_SUBDIRS for the python tree. The conditional configuration of a subtree is a very subtle issue as automake does not support not configured subtrees. The configure.ac and Makefile.am of the python part seem to be in a very fragile state, and as it is not used anyway at the moment, I did not spend time to fix them. By the way, how is the state of the GUI? There is just few lines of code in the repository. When it will be included again, I recommend just another Makefile.am and no subpackage configure. Necessary checks should be added to our main configure.ac (and can be skipped, if no GUI is requested). The code now passes the distcheck target which is desireable. 2007-01-19 17:57 xavier * [r2657] src/mgga_c_tpss.c: * Added reference to mgga_c_tpss * Changed indentifier from i to u for the output of a size_t value in write_iter.c. * This fixes #8 , the rest of the bugs were already fixed. 2006-11-18 17:39 xavier * [r2591] testsuite/xc-get_data.c: Optimization: * Wrote a C version of dnl_operator_operate. The inner loop is unrolled by hand to depth 3 and prefetching directives are used to keep the array of weights in the cache. For a test case (benzene gs with non interacting electrons, h=2.0 r=6.0), total performance was increased by a factor of 1.47 for ifort 9.1 and by a factor of 2.2 for gfortran (p4 3.0GHz). In both cases gcc-4.1 was used. The new function is not enabled by default yet, but it is selected by the input variable OperateFunction, values can be either 'fortran' or 'c'. * Configure detects the presence of builtin functions __builtin_expect and __builtin_prefetch in the C compiler. If they are not found, alternative dummy macros are provided. Fixed a couple of bugs revealed by gcc-2.95: * Assert is not always available in C. Put a check in configure.ac. * Move a declaration to the beginning of the function. 2006-11-12 12:36 xavier * [r2570] src/xc.h: Libxc header is now usable from C++. 2006-10-26 10:49 marques * [r2519] src/gga_c_p86.c, src/gga_c_pbe.c: Added a workaround so that the functionals do not return NaN when sigma=0. 2006-10-25 08:48 marques * [r2518] src/lda.c, src/lda_funcs.c: Slater's Xalpha functional was not working, so the test was failing. The test testsuite/finite_systems_3d/11-sic.test seems a bit weird to me. The functional used is Slater's Xalpha with alpha=2/3, which means that it only uses exchange (it would be easier to put Cfunctional=none ;) Is this really the functional used in the reference (that I corrected, BTW)? 2006-10-23 15:56 marques * [r2512] src/gga_c_p86.c, src/gga_c_pbe.c, src/gga_lb.c, src/lca.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_funcs.c, src/lda_x.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/util.h, src/xc.h, src/xc_f.c, testsuite/gga_c_pbe.data, testsuite/gga_c_pbe.data-disabled, testsuite/xc-consistency.c, testsuite/xc-get_data.c: I am resyncing my tree that started diverging ;) *) Further cleanup of libxc. Now it was fxc that now has only 3 components (uu, ud, dd) for spin-polarized calculations. This amounted to changes in libxc and in octopus. Note that kxc is still not changed. It should include only the independent elements! Maybe Xavier would like to do it ;)) *) Added a Perdew Wang modified lda functional. This is the functional used by Kieron in his implementation of the PBE (that i assume is the reference), and that is different from the published functional (different number of digits in some costants, and he even has incompatible definitions for the same constants). In this way, the PBE now gives the same as the reference numbers, so I rehabilitated the test. The differences to the previous implementation are very small (4th or 5th digit, but anyway...) *) Now we can have all-electron species also in 1 and 2 dimensions. 2006-10-16 11:11 marques * [r2501] src/gga.c, src/gga_x.c, src/xc.h, testsuite/gga_x_ft97_b.data: Todays functional is the exchange part of the Filatov & Thiel functional (both A and B versions). At least the B version gives the same results are a reference implementation. 2006-10-15 08:57 marques * [r2496] src/gga_x.c: Hopefully, this fixes the compilation errors of the last couple of nightly builds. Trivial changes. 2006-10-13 14:13 marques * [r2492] src/Makefile.am, src/gga_c_pbe.c, src/gga_pbe.c, src/gga_x.c, src/gga_x_b86.c: I believe that these file names are more convinient. 2006-10-13 09:32 marques * [r2491] src/Makefile.am, src/gga.c, src/gga_c_p86.c, src/gga_pbe.c, src/lda_x.c, src/xc.h, testsuite/gga_c_p86.data: Today's functional is Perdew 86. For this one I have reference data, so I can be pretty sure it is well implemented... 2006-10-12 09:19 marques * [r2489] src/gga.c, src/gga_x_b86.c, src/xc.h: Another little exchange functional: Lacks & Gordon 1993. The list of GGA exchange functionals to go is decreasing, but I still have the GGA correlation (another 10 functionals), and the metaGGAs (probably another 15 functionals)... life is hard ;) 2006-10-11 11:00 marques * [r2486] src/gga.c, src/gga_x_b86.c, src/xc.h: Today's new functional is dePristo & Kress 87 in two different versions. 2006-10-10 08:15 marques * [r2480] src/gga.c, src/gga_x_b86.c, src/xc.h: Added the OPTX exchange functional (Handy & Cohen 2001) asked by Angelica. 2006-10-09 07:43 marques * [r2478] m4/acx.m4, src/gga_pbe.c, src/gga_x_b86.c: *) The nightly build using ifc was not working due to the infamous "static" flag, and subsequent problems with the pthread library. I could not solve cleanly the problem, so I made a workaround: the configure script doe not die, and assumes 4 byte ints. *) A couple of references added/corrected in libxc 2006-10-06 16:53 marques * [r2472] m4/acx.m4: I believe that Axel copied an old version of acx.m4. This is the correct version... 2006-10-06 16:34 marques * [r2471] configure.ac, src/gga.c, src/gga_x_b86.c, src/xc.h, testsuite/gga_x_pw91.data: Sorry, there are several things in this commit: *) I finally understood the problem that Alberto was having. The variable i in xc_functl_write_info was used for two things. In the first it should be a normal integer, and in the second it should be a pointer. That is why the code was crashing. I simply solved the problem by using two variables with different names. *) Added a macro called C_POINTER that has the obvious meaning of integer(POINTER_SIZE). I also changed all occurences in the code of integer(POINTER_SIZE) to C_POINTER. I believe it is much more readable like that. *) Added two new functionals, Perdew Wang 86 and the exchange part of Perdew Wang 91. I think the introduction of new functionals will slow down now ;) 2006-10-06 16:12 athimm * [r2470] AUTHORS, COPYING, INSTALL, NEWS, m4/acx.m4: Convert symlinks to regular files to please bitten. There is a bug in trac's API concerning extracting properties of nodes containing the metadata. 2006-10-06 10:56 marques * [r2469] configure.ac, src/functionals.c, src/xc.h, src/xc_f.c, testsuite/xc-get_data.c: *) Added automatic detection of the C type that corresponds to the Fortran type "integer". xc_f.c was the changed to use this macro. This should, hopefully, solve our previous problems. Now libxc has all arguments "pure" Fortran integers. I tested this changes in i386 (ifc7.1), x64 (pathscale, nag, and gfortran), and it passed all tests (with the exception of the hyperpolarizability test that failed in ifc7.1 and *pathscale*, but Xavier alerady knows about it). *) Bug fix in xc-get_data.c. A missing "#include " was making the xc tests fail sometimes. 2006-10-05 11:14 marques * [r2463] src/Makefile.am, src/functionals.c, src/gga.c, src/gga_c_lyp.c, src/gga_lb.c, src/gga_pbe.c, src/gga_x_b86.c, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/util.h, src/xc.h, src/xc_f.c, testsuite/xc-consistency.c, testsuite/xc-get_data.c: *) changed the names of all exported routines of libxc to xc_XXX, and the F90 variants as xc-f90_XXX. Now it looks more like a library ;) This, of course, amountd to a lot of small changes in the code... *) pursuing a problem with the exchange part of the PBE (a division by zero), I decided to dump the old routine and to implement it in the more general framework of "Becke 86-like functionals". It is now 5 lines of code! 2006-10-04 14:09 marques * [r2457] src/gga.c, src/gga_c_lyp.c, src/gga_lb.c, src/gga_pbe.c, src/gga_x_b86.c, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/util.h, src/xc.h, src/xc_f.c, testsuite/Makefile.am, testsuite/xc-consistency.c, testsuite/xc-get_data.c, testsuite/xc-reference.pl, testsuite/xc-run_regression_test.pl, testsuite/xc-run_testsuite: *) Added a consistency cjeck on the functionals. Basic it is a script that calculates vxc using finite differences, calls libxc for the analitic functional and compares the difference. By now, three functionals give problems PBE (exchange) has some NAN lingering around; PBE (correlation) and G96 have large deviations from the fd results. *) Added a "provides" line to func_type. This is, e.g., "XC_PROVIDES_EXC | XC_PROVIDES_VXC". In this way, the upper level can know if it has to calculate something using finite differences. 2006-10-03 14:49 marques * [r2453] src/gga_c_lyp.c: Fixed the problems with the LYP functional when rho[is]=0. 2006-10-03 14:48 marques * [r2452] testsuite/gga_c_pbe.data, testsuite/gga_c_pbe.data-disabled, testsuite/xc-run_regression_test.pl: * Disabled the test of the correlation part of the PBE. I get differences in teh 4th or 5th digit that I do not understand... * Changed the way the tests were done, so that they are now really passed. 2006-10-02 22:28 marques * [r2449] src/functionals.c: Forgot this file... 2006-10-02 22:26 marques * [r2448] src/Makefile.am, src/gga.c, src/gga_c_lyp.c, src/gga_lb.c, src/gga_pbe.c, src/gga_x_b86.c, src/gga_x_b88.c, src/lda.c, src/lda_funcs.c, src/util.h, src/xc.h, src/xc_f.c, testsuite/gga_c_lyp.data, testsuite/xc-run_regression_test.pl: Next iteration of libxc *) Merged several functionals (B86, B88, G96 and variants) in one routine as they are all of the same form *) Added a routine family_from_id that simplifies initialization of the functionals *) Added the functionals Gill 96 (anyone heard about this one?) and LYP. The LYP functional still has problems when the density is zero in one of the spin channels. So, please don't use if until I fix it. *) Made the corresponding changes on the fortran side. Octopus cannow use all the functionals in libxc. 2006-09-29 13:44 marques * [r2441] Makefile.am, configure.ac, gga.c, gga_lb.c, gga_pbe.c, gga_x_b88.c, lca.c, lca_lch.c, lca_omc.c, lda.c, lda_c_amgb.c, lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c, mgga.c, mgga_c_tpss.c, mgga_x_tpss.c, src, src/Makefile.am, src/gga.c, src/gga_lb.c, src/gga_pbe.c, src/gga_x_b86.c, src/gga_x_b88.c, src/lca.c, src/lca_lch.c, src/lca_omc.c, src/lda.c, src/lda_c_amgb.c, src/lda_c_pw.c, src/lda_c_pz.c, src/lda_c_vwn.c, src/lda_funcs.c, src/lda_x.c, src/mgga.c, src/mgga_c_tpss.c, src/mgga_x_tpss.c, src/test.c, src/util.c, src/util.h, src/xc.h, src/xc_f.c, test.c, testsuite/Makefile.am, testsuite/xc-get_data.c, testsuite/xc-run_regression_test.pl, util.c, util.h, xc.h, xc_f.c: Next iteration in libxc. In this new version I have: *) Moved source files to the directory src/. It is neater that way *) Delete the LDA speedup thing that Alberto had implemented, but which he agreed to delete *) Added two more functionals: Becke 86 and Becke 86 reoptimized *) GGAs are now handled in the same way as LDAs 2006-09-28 13:58 marques * [r2435] gga_lb.c, gga_pbe.c, gga_x_b88.c, lda.c, lda_c_amgb.c, lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c, mgga_x_tpss.c, testsuite/xc-get_data.c, util.h, xc.h, xc_f.c: Started a big cleaning in order to make libxc a bit more elegant.Basically, there is now a mechanism to initialize, run the functional, and terminate it. In this way, there are no more the horrendous switch statements in lda.c. The job is not finished yet. 2006-09-28 11:06 marques * [r2434] Makefile.am, gga.c, gga_lb.c, gga_pbe.c, gga_x_b88.c, testsuite/gga_c_pbe.data, testsuite/gga_x_b88.data, testsuite/gga_x_pbe.data, testsuite/lda_c_pw.data, testsuite/xc-get_data.c, testsuite/xc-run_regression_test.pl, util.h, xc.h: *) Added Becke 88 to libxc. However, this functional is still not called from octopus. That will come later. *) The GGAs are now also tested. The exchange PBE and B88 pass all test without problems. The correlation part of the PBE does not, however. The differences are small (5th digit or so), so you may relax ;) In any case, I believe that the problem is, in fact, the "reference" implementation that has an inconsistency in the constants it uses... 2006-09-26 14:26 marques * [r2431] Makefile.am, configure.ac, lda.c, lda_c_pz.c, lda_c_vwn.c, lda_x.c, testsuite, testsuite/Makefile.am, testsuite/lda_c_pz.data, testsuite/lda_c_vwn.data, testsuite/lda_c_vwn_rpa.data, testsuite/lda_x.data, testsuite/xc-get_data.c, testsuite/xc-run_regression_test.pl, testsuite/xc-run_testsuite, util.h, xc.h: The most important part of this commit is the inclusion of tests for some LDA functionals. The calculated value of these functionals is compared to reference data that can be found in http://www.cse.clrc.ac.uk/qcg/dft/. Note that the tests do give some errors. This is related to fully polarized cases, i.e., when rho_down=0. The reference data hard-wires, in this case, the value of vpot_down=0, which, in my opinion, is not correct. In any case, if the gas is fully polarized, the value of vpot_down is irrelevant in this case ;) There were some very small precision issues in a couple of functionals that I adjusted in order to match the reference data. In the process I added two new LDA "functionals": *) lda_c_pz_mod. This is the version of the Perdew Zunger functional modified by Alberto to match better the low and high rs regions of the parametrization. This is the old pz that we had in the code. The original PZ functional is called lda_c_pz. Note that the default is the corrected functional. *) lda_c_vwn_rpa. This is a parametrization of the RPA correlation energy using the VWN form, and that is also present in the original paper. Soon I will start playing with the GGAs ;) 2006-09-25 08:18 marques * [r2425] AUTHORS, COPYING, ChangeLog, INSTALL, Makefile.am, NEWS, README, configure.ac, m4, m4/acx.m4: First step in Making libxc independent. Now it contains its own configuration script. There are, however, several things still to clean. 2006-06-18 11:32 athimm * [r2222] .: Exclude build-aux from entering svn. 2006-06-01 09:06 xavier * [r2175] lca.c: Portability fix, variable declaration was not in the beginning of file. 2006-05-24 10:16 athimm * [r2150] Makefile.am: a) python and xml - Make python conditional, on by default. Use --disable-python to turn off python (see ./configure --help) - Remove variables.xml generation from main code, make it python-private. variables.xml are only used by the GUI. Let it live under share for now, we'll see were we'll put it in the future, perhaps it will be removed altogether. b) Add some vpath fixes 2006-05-19 15:17 athimm * [r2118] .: Update svn:ignore recursively. 2006-05-14 10:52 athimm * [r2074] .: Ignore config.h stamp file. 2006-05-12 18:41 athimm * [r2064] ., .cvsignore: Sanitize .cvsignore and recursively feed svn:ignore with them. The entries mirror the school of not committing generated files into the repository. Whether this is good or bad needs to be decided, and I'm probably in favour of adding them (as well as maintainer-mode protection), but until this is agreed upon the current curse is `minimal'. 2006-04-08 19:42 acastro * [r1993] gga_pbe.c, lda.c, test.c, xc_f.c: Some more profiling tags, and some unimportant changes. For example, now the wavefunctions are not randomly generated if then a LCAO calculation is going to be performed. 2006-04-05 13:52 acastro * [r1983] lda.c, lda_x.c, xc.h, xc_f.c: The option to interpolated the LDA functionals instead of recalculating them every time is now compiled always, although it is only used if the InterpolateLDA is set to yes. I will experiment with it for a few months to see if it is worthed to keep it as an option. 2006-04-04 19:59 acastro * [r1981] lda.c: Still one bug. 2006-04-04 19:42 acastro * [r1980] gga_lb.c, gga_pbe.c, lda_funcs.c, lda_x.c, mgga_x_tpss.c, test.c, xc.h, xc_f.c: The XAlpha correlation functional was badly calculated when code was compiled with the "LDA_SPEEDUP" preprocessor flag. This option is still way too experimental to be compiled by default. If you want to try it, you have to define LDA_SPEEDUP (for example, setting CPPFLAGS="-DLDA_SPEEDUP" when configuring). 2006-03-21 11:51 micael * [r1940] gga_lb.c, gga_pbe.c, lda.c, lda_funcs.c, lda_x.c, mgga_x_tpss.c, util.h, xc.h, xc_f.c: *) Syncing the libxc in APE with the one in Octopus. This new version includes the relativistic correction to the LDA exchange functional. This is not really important for Octopus (at least for the time being) but it is necessary for APE. 2006-03-07 18:41 acastro * [r1882] lda_c_vwn.c: Bug fixed. The Vosko/Wilk/Nusair xc potential had a bug related to units. Every time the initialization function was called, some "constant" was divided by two, in order to go from rydbergs to atomic units. But the inialization function is called twice by octopus, so the result was a factor of four. 2006-01-31 11:11 acastro * [r1798] gga_lb.c: Bug fixed. Removed the 05-Na2_LB94_Casida bug. The LB94 is still rather under suspiscion, in any case. I don't know why the bug was there, in fact, it looked that the code that I removed was there for a reason, but I could not trace it down because it was there since the first revision... 2005-11-28 11:03 marques * [r1727] lda.c, lda_c_vwn.c, lda_x.c, test.c: *) very tiny bug corrected in VWN (one of the constants was wrong in the 5th digit) *) fxc is now calculated numerically a bit better in case of the ferromagnetic gas. Actually I don't really know how to handle this case properly, as fxc should diverge (at least fx). 2005-11-12 19:47 acastro * [r1651] lda_c_amgb.c: Bug fixed. One wrong character kept me busy the whole afternoon. 2005-11-09 09:13 marques * [r1643] lda.c, xc.h, xc_f.c: *) Alberto, I think that the "break" in the fxc calculation should be a "continue" (i.e., he should skip the rest of the current cycle, but should get out of the cycle). Can you please check? *) Xavier, I guess that the calculation of Kxc should have a similar to the one Alberto put in for fxc. Can you please check? *) I cleaned a little bit the includes, whitespaces, and changed "(*p)." to "p->" as it is more C-like. 2005-11-08 22:01 acastro * [r1642] lda.c: Bug fixed. The numerical functional derivation was not working properly in some spin-polarized cases (Perdew-Zunger parameterization, Na4(+1), it was just giving lots of NaN). Now, at least for those cases, it seems to work. I still have to do some more testing on the Casida module, though. In any case, the PZ kernel should be obtained analytically. Maybe in the future. 2005-10-18 12:51 xavier * [r1571] lda.c, util.h, xc.h, xc_f.c: Added Kxc, the third derivatives of Exc, to libxc. It's calculated using a second order numerical derivative of Vxc. 2005-10-12 13:43 marques * [r1555] lda_c_pw.c: There was a sign wrong in the definition of pw92. Micael, can you please test this functional? 2005-10-12 09:10 marques * [r1553] Makefile.am: Some cleaning: *) test.x is no longer generated in libxc/ *) changed the names of several single character variables. Please *do not* call a variable a, b, n, c or whatever!!!! *) I noticed that some of you had tabs of 3 and 4 spaces. Do not forget that the default we agreed upon some years ago was *2*. Please change you emacs settings! 2005-09-05 16:36 acastro * [r1366] Makefile.am: It seems that the test_x_LINK variable needs to be defined in this way so that the executable is actually built. 2005-08-30 14:24 acastro * [r1347] Makefile.am: Since the test.x program is all C, it is better to link with the C compiler. Otherwise some Fortran compilers (i.e. the Intel 9.0 version) seem to have problems with a duplicated "main" function. 2005-07-11 13:23 acastro * [r1256] test.c: The xyzanim utility was broken, at least in the IBM machines. I put an emergency fix. If I get time I will take a look at the utilities, see how the system labels affect them, and make up some tests for them. Also, the IBM preprocessor had problems with the // comments in C files.. 2005-06-30 09:54 marques * [r1221] util.h: There were a couple of misspells in function names 2005-06-07 11:58 acastro * [r1202] Makefile.am, xc_f.c: I forgot to change also this when I changed the config.h stuff. 2005-05-17 09:55 appel * [r1122] Makefile.am: Add $Id:$ tags to most of the files (right below the GPL header). At every commit cvs is replacing these tags with lines of the following form $Id: run_regression.pl,v 1.3 2005/05/12 10:23:59 marques Exp $ In this way it is easy to see who was the last person changing the file, which cvs revision the file has and at what date the last change was made. Miguel: Is there a reason why the *.c files in libxc/ don't have a GPL header? 2005-04-06 16:33 marques * [r1082] lca_lch.c, lca_omc.c: LOL! Calculating derivatives is always a hassle, even if only of simple functions ;))) Please recheck them. 2005-04-06 14:45 micael * [r1080] Makefile.am, lca.c, lca_lch.c, lca_omc.c, util.h, xc.h, xc_f.c: *) Added the Vignale-Rasolt functional for CDFT to libxc. Two parametrizations are available. This has *not* been tested carefully yet. 2005-04-04 12:57 acastro * [r1075] mgga_c_tpss.c: [*] A small change in the "nl_operator_operate" subroutines, which, specially in the complex case, seems to speed up things significantly. But most likely it does so only in some architecutures/compilers. In the case of the Portland compiler for opterons, the speedup is rather spectacular, probably because before the type conversion was very slow (the opteron was running slower that my laptop!) [*] In mgga_c_tpss, some Portland C compilers complained about those array definitions, I think it is more correct now. 2005-03-28 10:47 acastro * [r1062] Makefile.am, lda.c, lda_x.c, xc.h, xc_f.c: A pretty sick performance hack. The idea is the following: instead of calculating the LDA functionals everytime, one can "spline" them at the beginning, and then interpolate every time, since they are very smooth functions. Some comments: (*) The calculation of the LDA exchange and correlation functionals do not take a significant calculation time, *except* if one wants to use the SIC+LDA within the OEP/KLI approximation for a big molecule. (*) This commit is still experimental, and in fact the code is still exactly the same as it was, if you do not compile adding the LDA_SPEEDUP preprocessor variable (by doing CFLAGS="-O3 -DLDA_SPEEDUP", for example). So you do not have to worry at all about this for the moment... I will make sure that it works well and that it makes sense before making it definive. 2005-03-17 20:32 marques * [r1049] xc_f.c: This file was missing from the previous commit. 2005-03-17 17:33 marques * [r1045] lda.c: Just a small rearrangement. 2005-03-17 17:23 marques * [r1044] gga_lb.c, gga_pbe.c, lda.c, lda_c_pw.c, lda_funcs.c, lda_x.c, mgga_x_tpss.c, test.c, util.h, xc.h, xc_f.c: *) Removed "relativistic exchange", as, I am not mistaken, the potential was wrong. *) Added support for LDA fxc. For now, fxc for exchange and Perdew Wang correlation are analytical, while the rest is calculated through finite differences. Honestly, from the tests I've made, I am inclined to believe that it is actually better to get the numerical derivative. (However, I would not throw away the work of a full day, would I ;) 2005-02-22 12:03 acastro * [r1015] lda_funcs.c: Bug fixed. A small bug in the definition of the Slater Xalpha potential. (Before it just added again the excahnge fucntional) Also, I have changed the definition of the alpha constant, to meet the usual definition in the literature: E_{xc}^{Xalpha} = (3/2)*alpha*E_x^{LDA} which means that the Xalpha correlation potential should be defined as: E_{c}^{Xalpha} = ( (3/2)*alpha - 1)*E_x^{LDA} I have set the default to alpha = 1. In any case, the logical thing would be to define this functional as a exchange functional, rather than as a correlation part to be added to the exchange. But it is not worthed to loose too much time with this functional anyway... 2005-02-15 13:51 acastro * [r1008] xc_f.c: I have put the embryo of what could be the octopus developer's guide. It just contains the description of one module, which is lib_xc, the interface to Miguel's C library that contains the LDA, GGA and mGGA functionals. And in fact it is not even complete. In the way, I have decided to simplify a little bit the interface to the library, so that it is a little bit more user friendly. 2005-02-02 03:07 appel * [r997] ., .cvsignore: now we are complete. 2004-12-15 15:01 marques * [r965] mgga_c_tpss.c, mgga_x_tpss.c: A couple of bugs solved, but I still get non-sense. This functiona is too sensitive to numerical erors in the calculation of derivatives, I think... 2004-12-07 20:40 marques * [r958] mgga.c, mgga_c_tpss.c, xc_f.c: MGGA "runs" but gives non-sense! 2004-12-07 15:46 marques * [r957] gga_pbe.c, mgga.c, mgga_c_tpss.c, test.c, util.h: Bug fixed in correlation PBE (yes, there was a serious bug there) TPSS correlation is apparently working for spin-unpolarized systems. I still did not check the spin-polarized functionals (neither x nor c). 2004-12-01 00:05 marques * [r947] gga_lb.c, gga_pbe.c, lda_c_amgb.c, lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c, mgga.c, mgga_c_tpss.c, mgga_x_tpss.c, test.c, util.h, xc.h, xc_f.c: code now compiles and runs with -ansi flag. Hope this solves your problems, Alberto. 2004-11-23 15:53 marques * [r939] Makefile.am, mgga.c, mgga_c_tpss.c, mgga_x_tpss.c, test.c, util.h, xc.h: I am implementing the TPSS meta-GGA. The exchange part is probably working, the correlation is still a first draft. 2004-10-28 20:34 marques * [r916] gga_pbe.c, lda_x.c, util.h, xc_f.c: several bug fixes. 2004-10-27 18:34 marques * [r913] Makefile.am, gga.c, gga_lb.c, util.h, xc.h, xc_f.c: added lb94 functional. As we all know this functional ahs problems, and I am really not sure if these problems are handled correctly. 2004-10-27 15:03 marques * [r911] Makefile.am, gga.c, gga_pbe.c, lda.c, lda_c_amgb.c, lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c, util.h, xc.h, xc_f.c: There is now a mechanism to provide informations about the functionals being used. 2004-10-26 20:12 marques * [r908] Makefile.am, gga.c, gga_pbe.c, lda.c, util.c, util.h, xc.h, xc_f.c: First support for GGAs. Added PBE. 2004-10-21 15:01 marques * [r905] util.c: removed an erraneous #include 2004-10-20 16:41 marques * [r901] xc_f.c: *) Changed (again) the restart files because: 1) There was a bug reading the occupations and the eigenvalues 2) It did not work for spin-polarized calculations *) Added support for the libxc LDA functionals. Due to this reason, GGAs and the other functionals are desactivated. Now octopus can use the 13 LDAs provided by libxc. 2004-10-20 13:39 marques * [r899] ., Makefile.am, lda.c, lda_c_amgb.c, lda_c_pw.c, lda_c_pz.c, lda_c_vwn.c, lda_funcs.c, lda_x.c, test.c, util.c, util.h, xc.h, xc_f.c: The begining of our library of xc functionals. There are 13 LDA functionals implemented until now. The unpolarized versions work I think. The polarized I have some doubts, and we should do some further checking. 2014-04-01 10:13 micael * [r1] Initial directory structure libxc-3.0.0/config.guess0000755000175000017500000012367212706113517012072 00000000000000#! /bin/sh # Attempt to guess a canonical system name. # Copyright 1992-2015 Free Software Foundation, Inc. timestamp='2015-01-01' # This file is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 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Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.guess ($timestamp) Originally written by Per Bothner. Copyright 1992-2015 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE." help=" Try \`$me --help' for more information." # Parse command line while test $# -gt 0 ; do case $1 in --time-stamp | --time* | -t ) echo "$timestamp" ; exit ;; --version | -v ) echo "$version" ; exit ;; --help | --h* | -h ) echo "$usage"; exit ;; -- ) # Stop option processing shift; break ;; - ) # Use stdin as input. break ;; -* ) echo "$me: invalid option $1$help" >&2 exit 1 ;; * ) break ;; esac done if test $# != 0; then echo "$me: too many arguments$help" >&2 exit 1 fi trap 'exit 1' 1 2 15 # CC_FOR_BUILD -- compiler used by this script. Note that the use of a # compiler to aid in system detection is discouraged as it requires # temporary files to be created and, as you can see below, it is a # headache to deal with in a portable fashion. # Historically, `CC_FOR_BUILD' used to be named `HOST_CC'. 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) HP_ARCH=m68000 ;; 9000/[34]?? ) HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "${sc_cpu_version}" in 523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0 528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "${sc_kernel_bits}" in 32) HP_ARCH="hppa2.0n" ;; 64) HP_ARCH="hppa2.0w" ;; '') HP_ARCH="hppa2.0" ;; # HP-UX 10.20 esac ;; esac fi if [ "${HP_ARCH}" = "" ]; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ ${HP_ARCH} = "hppa2.0w" ] then eval $set_cc_for_build # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. 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CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* ) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* ) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo ${UNAME_MACHINE}-unknown-osf1mk else echo ${UNAME_MACHINE}-unknown-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE} exit ;; sparc*:BSD/OS:*:*) echo sparc-unknown-bsdi${UNAME_RELEASE} exit ;; *:BSD/OS:*:*) echo ${UNAME_MACHINE}-unknown-bsdi${UNAME_RELEASE} exit ;; *:FreeBSD:*:*) UNAME_PROCESSOR=`/usr/bin/uname -p` case ${UNAME_PROCESSOR} in amd64) echo x86_64-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; *) echo ${UNAME_PROCESSOR}-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; esac exit ;; i*:CYGWIN*:*) echo ${UNAME_MACHINE}-pc-cygwin exit ;; *:MINGW64*:*) echo ${UNAME_MACHINE}-pc-mingw64 exit ;; *:MINGW*:*) echo ${UNAME_MACHINE}-pc-mingw32 exit ;; *:MSYS*:*) echo ${UNAME_MACHINE}-pc-msys exit ;; i*:windows32*:*) # uname -m includes "-pc" on this system. echo ${UNAME_MACHINE}-mingw32 exit ;; i*:PW*:*) echo ${UNAME_MACHINE}-pc-pw32 exit ;; *:Interix*:*) case ${UNAME_MACHINE} in x86) echo i586-pc-interix${UNAME_RELEASE} exit ;; authenticamd | genuineintel | EM64T) echo x86_64-unknown-interix${UNAME_RELEASE} exit ;; IA64) echo ia64-unknown-interix${UNAME_RELEASE} exit ;; esac ;; [345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*) echo i${UNAME_MACHINE}-pc-mks exit ;; 8664:Windows_NT:*) echo x86_64-pc-mks exit ;; i*:Windows_NT*:* | Pentium*:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # It also conflicts with pre-2.0 versions of AT&T UWIN. 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EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep -q ld.so.1 if test "$?" = 0 ; then LIBC="gnulibc1" ; fi echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; arc:Linux:*:* | arceb:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; arm*:Linux:*:*) eval $set_cc_for_build if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_EABI__ then echo ${UNAME_MACHINE}-unknown-linux-${LIBC} else if echo __ARM_PCS_VFP | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_PCS_VFP then echo ${UNAME_MACHINE}-unknown-linux-${LIBC}eabi else echo ${UNAME_MACHINE}-unknown-linux-${LIBC}eabihf fi fi exit ;; avr32*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; cris:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-${LIBC} exit ;; crisv32:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-${LIBC} exit ;; frv:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; hexagon:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; i*86:Linux:*:*) echo ${UNAME_MACHINE}-pc-linux-${LIBC} exit ;; ia64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; m32r*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; m68*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; mips:Linux:*:* | mips64:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef ${UNAME_MACHINE} #undef ${UNAME_MACHINE}el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=${UNAME_MACHINE}el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=${UNAME_MACHINE} #else CPU= #endif #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^CPU'` test x"${CPU}" != x && { echo "${CPU}-unknown-linux-${LIBC}"; exit; } ;; openrisc*:Linux:*:*) echo or1k-unknown-linux-${LIBC} exit ;; or32:Linux:*:* | or1k*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; padre:Linux:*:*) echo sparc-unknown-linux-${LIBC} exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-unknown-linux-${LIBC} exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-unknown-linux-${LIBC} ;; PA8*) echo hppa2.0-unknown-linux-${LIBC} ;; *) echo hppa-unknown-linux-${LIBC} ;; esac exit ;; ppc64:Linux:*:*) echo powerpc64-unknown-linux-${LIBC} exit ;; ppc:Linux:*:*) echo powerpc-unknown-linux-${LIBC} exit ;; ppc64le:Linux:*:*) echo powerpc64le-unknown-linux-${LIBC} exit ;; ppcle:Linux:*:*) echo powerpcle-unknown-linux-${LIBC} exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo ${UNAME_MACHINE}-ibm-linux-${LIBC} exit ;; sh64*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; sh*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; tile*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; vax:Linux:*:*) echo ${UNAME_MACHINE}-dec-linux-${LIBC} exit ;; x86_64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; xtensa*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-${LIBC} exit ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION} exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo ${UNAME_MACHINE}-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo ${UNAME_MACHINE}-unknown-stop exit ;; i*86:atheos:*:*) echo ${UNAME_MACHINE}-unknown-atheos exit ;; i*86:syllable:*:*) echo ${UNAME_MACHINE}-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.[02]*:*) echo i386-unknown-lynxos${UNAME_RELEASE} exit ;; i*86:*DOS:*:*) echo ${UNAME_MACHINE}-pc-msdosdjgpp exit ;; i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*) UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL} else echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL} fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo ${UNAME_MACHINE}-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION} exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo ${UNAME_MACHINE}-pc-sco$UNAME_REL else echo ${UNAME_MACHINE}-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i586. # Note: whatever this is, it MUST be the same as what config.sub # prints for the "djgpp" host, or else GDB configury will decide that # this is a cross-build. echo i586-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-unknown-sysv${UNAME_RELEASE} # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; NCR*:*:4.2:* | MPRAS*:*:4.2:*) OS_REL='.3' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep pteron >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-unknown-lynxos${UNAME_RELEASE} exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-unknown-lynxos${UNAME_RELEASE} exit ;; rs6000:LynxOS:2.*:*) echo rs6000-unknown-lynxos${UNAME_RELEASE} exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.[02]*:*) echo powerpc-unknown-lynxos${UNAME_RELEASE} exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv${UNAME_RELEASE} exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo ${UNAME_MACHINE}-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo ${UNAME_MACHINE}-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux${UNAME_RELEASE} exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv${UNAME_RELEASE} else echo mips-unknown-sysv${UNAME_RELEASE} fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; BePC:Haiku:*:*) # Haiku running on Intel PC compatible. echo i586-pc-haiku exit ;; x86_64:Haiku:*:*) echo x86_64-unknown-haiku exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux${UNAME_RELEASE} exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux${UNAME_RELEASE} exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux${UNAME_RELEASE} exit ;; SX-7:SUPER-UX:*:*) echo sx7-nec-superux${UNAME_RELEASE} exit ;; SX-8:SUPER-UX:*:*) echo sx8-nec-superux${UNAME_RELEASE} exit ;; SX-8R:SUPER-UX:*:*) echo sx8r-nec-superux${UNAME_RELEASE} exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody${UNAME_RELEASE} exit ;; *:Rhapsody:*:*) echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE} exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown eval $set_cc_for_build if test "$UNAME_PROCESSOR" = unknown ; then UNAME_PROCESSOR=powerpc fi if test `echo "$UNAME_RELEASE" | sed -e 's/\..*//'` -le 10 ; then if [ "$CC_FOR_BUILD" != 'no_compiler_found' ]; then if (echo '#ifdef __LP64__'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then case $UNAME_PROCESSOR in i386) UNAME_PROCESSOR=x86_64 ;; powerpc) UNAME_PROCESSOR=powerpc64 ;; esac fi fi elif test "$UNAME_PROCESSOR" = i386 ; then # Avoid executing cc on OS X 10.9, as it ships with a stub # that puts up a graphical alert prompting to install # developer tools. Any system running Mac OS X 10.7 or # later (Darwin 11 and later) is required to have a 64-bit # processor. This is not true of the ARM version of Darwin # that Apple uses in portable devices. UNAME_PROCESSOR=x86_64 fi echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE} exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = "x86"; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE} exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NEO-?:NONSTOP_KERNEL:*:*) echo neo-tandem-nsk${UNAME_RELEASE} exit ;; NSE-*:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk${UNAME_RELEASE} exit ;; NSR-?:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk${UNAME_RELEASE} exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE} exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = "386"; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo ${UNAME_MACHINE}-unknown-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-unknown-tops10 exit ;; *:TENEX:*:*) echo pdp10-unknown-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-unknown-tops20 exit ;; *:ITS:*:*) echo pdp10-unknown-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux${UNAME_RELEASE} exit ;; *:DragonFly:*:*) echo ${UNAME_MACHINE}-unknown-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "${UNAME_MACHINE}" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//' exit ;; i*86:rdos:*:*) echo ${UNAME_MACHINE}-pc-rdos exit ;; i*86:AROS:*:*) echo ${UNAME_MACHINE}-pc-aros exit ;; x86_64:VMkernel:*:*) echo ${UNAME_MACHINE}-unknown-esx exit ;; esac cat >&2 < in order to provide the needed information to handle your system. config.guess timestamp = $timestamp uname -m = `(uname -m) 2>/dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = ${UNAME_MACHINE} UNAME_RELEASE = ${UNAME_RELEASE} UNAME_SYSTEM = ${UNAME_SYSTEM} UNAME_VERSION = ${UNAME_VERSION} EOF exit 1 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: libxc-3.0.0/src/0000775000175000017500000000000012706114750010410 500000000000000libxc-3.0.0/src/mgga_c_m08.c0000664000175000017500000002526512706113517012407 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_M08_HX 78 /* Worker for M08-HX functional */ #define XC_MGGA_C_M08_SO 77 /* Worker for M08-SO functional */ #define XC_MGGA_C_M11 76 /* Worker for M11 functional */ #define XC_MGGA_C_M11_L 75 /* M11-L functional from Minnesota */ #define XC_MGGA_C_MN12_L 74 /* MN12-L functional from Minnesota */ #define XC_MGGA_C_MN12_SX 73 /* Worker for MN12-SX functional */ #define XC_MGGA_C_MN15_L 261 /* MN15-L functional from Minnesota */ #define XC_MGGA_C_MN15 269 /* MN15 functional from Minnesota */ static const FLOAT a_m08_hx[12] = { 1.0000000e+00, -4.0661387e-01, -3.3232530e+00, 1.5540980e+00, 4.4248033e+01, -8.4351930e+01, -1.1955581e+02, 3.9147081e+02, 1.8363851e+02, -6.3268223e+02, -1.1297403e+02, 3.3629312e+02 }; static const FLOAT b_m08_hx[12] = { 1.3812334e+00, -2.4683806e+00, -1.1901501e+01, -5.4112667e+01, 1.0055846e+01, 1.4800687e+02, 1.1561420e+02, 2.5591815e+02, 2.1320772e+02, -4.8412067e+02, -4.3430813e+02, 5.6627964e+01 }; static const FLOAT a_m08_so[12] = { 1.0000000e+00, 0.0000000e+00, -3.9980886e+00, 1.2982340e+01, 1.0117507e+02, -8.9541984e+01, -3.5640242e+02, 2.0698803e+02, 4.6037780e+02, -2.4510559e+02, -1.9638425e+02, 1.1881459e+02 }; static const FLOAT b_m08_so[12] = { 1.0000000e+00, -4.4117403e+00, -6.4128622e+00, 4.7583635e+01, 1.8630053e+02, -1.2800784e+02, -5.5385258e+02, 1.3873727e+02, 4.1646537e+02, -2.6626577e+02, 5.6676300e+01, 3.1673746e+02 }; static const FLOAT a_m11[12] = { 1.0000000e+00, 0.0000000e+00, -3.8933250e+00, -2.1688455e+00, 9.3497200e+00, -1.9845140e+01, 2.3455253e+00, 7.9246513e+01, 9.6042757e+00, -6.7856719e+01, -9.1841067e+00, 0.0000000e+00 }; static const FLOAT b_m11[12] = { 7.2239798e-01, 4.3730564e-01, -1.6088809e+01, -6.5542437e+01, 3.2057230e+01, 1.8617888e+02, 2.0483468e+01, -7.0853739e+01, 4.4483915e+01, -9.4484747e+01, -1.1459868e+02, 0.0000000e+00 }; static const FLOAT a_m11_l[12] = { 1.000000e+00, 0.000000e+00, 2.750880e+00, -1.562287e+01, 9.363381e+00, 2.141024e+01, -1.424975e+01, -1.134712e+01, 1.022365e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT b_m11_l[12] = { 1.000000e+00, -9.082060e+00, 6.134682e+00, -1.333216e+01, -1.464115e+01, 1.713143e+01, 2.480738e+00, -1.007036e+01, -1.117521e-01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT a_mn12_l[12] = { 8.844610e-01, -2.202279e-01, 5.701372e+00, -2.562378e+00, -9.646827e-01, 1.982183e-01, 1.019976e+01, 9.789352e-01, -1.512722e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT b_mn12_l[12] = { 5.323948e-01, -5.831909e+00, 3.882386e+00, 5.878488e+00, 1.493228e+01, -1.374636e+01, -8.492327e+00, -2.486548e+00, -1.822346e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT a_mn12_sx[12] = { 7.171161e-01, -2.380914e+00, 5.793565e+00, -1.243624e+00, 1.364920e+01, -2.110812e+01, -1.598767e+01, 1.429208e+01, 6.149191e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT b_mn12_sx[12] = { 4.663699e-01, -9.110685e+00, 8.705051e+00, -1.813949e+00, -4.147211e-01, -1.021527e+01, 8.240270e-01, 4.993815e+00, -2.563930e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT a_mn15_l[12] = { 0.952058087, -0.756954364, 5.677396094, -5.017104782, -5.10654071, -4.812053335, 3.397640087, 1.980041517, 10.1231046, 0.0, 0.0, 0.0 }; static const FLOAT b_mn15_l[12] = { 0.819504932, -7.689358913, -0.70532663, -0.600096421, 11.03332527, 5.861969337, 8.913865465, 5.74529876, 4.254880837, 0.0, 0.0, 0.0 }; static const FLOAT a_mn15[12] = { 1.093250748, -0.269735037, 6.368997613, -0.245337101, -1.587103441, 0.124698862, 1.605819855, 0.466206031, 3.484978654, 0.0, 0.0, 0.0 }; static const FLOAT b_mn15[12] = { 1.427424993, -3.57883682, 7.398727547, 3.927810559, 2.789804639, 4.988320462, 3.079464318, 3.521636859, 4.769671992, 0.0, 0.0, 0.0 }; typedef struct{ const FLOAT *a, *b; } mgga_c_m08_params; static void mgga_c_m08_init(XC(func_type) *p) { mgga_c_m08_params *params; assert(p != NULL); p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_C_PBE, p->nspin); assert(p->params == NULL); p->params = malloc(sizeof(mgga_c_m08_params)); params = (mgga_c_m08_params *) (p->params); switch(p->info->number){ case XC_MGGA_C_M08_HX: params->a = a_m08_hx; params->b = b_m08_hx; break; case XC_MGGA_C_M08_SO: params->a = a_m08_so; params->b = b_m08_so; break; case XC_MGGA_C_M11: params->a = a_m11; params->b = b_m11; break; case XC_MGGA_C_M11_L: params->a = a_m11_l; params->b = b_m11_l; break; case XC_MGGA_C_MN12_L: params->a = a_mn12_l; params->b = b_mn12_l; break; case XC_MGGA_C_MN12_SX: params->a = a_mn12_sx; params->b = b_mn12_sx; break; case XC_MGGA_C_MN15_L: params->a = a_mn15_l; params->b = b_mn15_l; break; case XC_MGGA_C_MN15: params->a = a_mn15; params->b = b_mn15; break; default: fprintf(stderr, "Internal error in mgga_c_m08\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { mgga_c_m08_params *params; XC(gga_work_c_t) pbe; XC(lda_work_t) pw; FLOAT t, dtdz, dtdts[2], opz, omz, opz13, omz13, opz23, omz23; FLOAT fw1, fw2, dfw1dt, dfw2dt; assert(pt != NULL && pt->params != NULL); params = (mgga_c_m08_params *) (pt->params); pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(pt->func_aux[0], &pw); pbe.order = r->order; pbe.rs = r->rs; pbe.zeta = r->zeta; pbe.xt = r->xt; pbe.xs[0] = r->xs[0]; pbe.xs[1] = r->xs[1]; XC(gga_c_pbe_func)(pt->func_aux[1], &pbe); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); opz23 = opz13*opz13; omz13 = CBRT(omz); omz23 = omz13*omz13; /* the 0.5 was chosen to get the right K_FACTOR_C in mgga_series_w */ t = 0.5*(r->ts[0]*opz*opz23 + r->ts[1]*omz*omz23); XC(mgga_series_w)(r->order, 12, params->a, t, &fw1, &dfw1dt); XC(mgga_series_w)(r->order, 12, params->b, t, &fw2, &dfw2dt); pbe.f -= pw.zk; r->f = fw1*pw.zk + fw2*pbe.f; if(r->order < 1) return; dtdz = (5.0/6.0)*(r->ts[0]*opz23 - r->ts[1]*omz23); dtdts[0] = 0.5*opz*opz23; dtdts[1] = 0.5*omz*omz23; pbe.dfdrs -= pw.dedrs; pbe.dfdz -= pw.dedz; r->dfdrs = fw1*pw.dedrs + fw2*pbe.dfdrs; r->dfdz = fw1*pw.dedz + fw2*pbe.dfdz + (dfw1dt*pw.zk + dfw2dt*pbe.f)*dtdz; r->dfdxt = fw2*pbe.dfdxt; r->dfdxs[0] = fw2*pbe.dfdxs[0]; r->dfdxs[1] = fw2*pbe.dfdxs[1]; r->dfdus[0] = 0.0; r->dfdus[1] = 0.0; r->dfdts[0] = (dfw1dt*pw.zk + dfw2dt*pbe.f)*dtdts[0]; r->dfdts[1] = (dfw1dt*pw.zk + dfw2dt*pbe.f)*dtdts[1]; if(r->order < 2) return; } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_c_m08_hx) = { XC_MGGA_C_M08_HX, XC_CORRELATION, "Worker for hyb_mgga_xc_m08_hx", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_1849, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m08_so) = { XC_MGGA_C_M08_SO, XC_CORRELATION, "Worker for hyb_mgga_xc_m08_so", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_1849, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m11) = { XC_MGGA_C_M11, XC_CORRELATION, "Worker for hyb_mgga_xc_m11", XC_FAMILY_MGGA, {&xc_ref_Peverati2011_2810, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m11_l) = { XC_MGGA_C_M11_L, XC_CORRELATION, "Minnesota M11-L correlation functional", XC_FAMILY_MGGA, {&xc_ref_Peverati2012_117, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_mn12_l) = { XC_MGGA_C_MN12_L, XC_CORRELATION, "Minnesota MN12-L correlation functional", XC_FAMILY_MGGA, {&xc_ref_Peverati2012_13171, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_mn12_sx) = { XC_MGGA_C_MN12_SX, XC_CORRELATION, "Worker for hyb_mgga_xc_mn12_sx", XC_FAMILY_MGGA, {&xc_ref_Peverati2012_16187, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_mn15_l) = { XC_MGGA_C_MN15_L, XC_CORRELATION, "Minnesota MN15-L correlation functional", XC_FAMILY_MGGA, {&xc_ref_Yu2016_1280, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_mn15) = { XC_MGGA_C_MN15, XC_CORRELATION, "Minnesota MN15 correlation functional", XC_FAMILY_MGGA, {&xc_ref_Yu2016, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, mgga_c_m08_init, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/gga_x_n12.c0000664000175000017500000001371612706113517012251 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_N12 82 /* N12 functional from Minnesota */ #define XC_HYB_GGA_X_N12_SX 81 /* N12-SX functional from Minnesota */ #define XC_GGA_X_GAM 32 /* GAM functional from Minnesota */ static const FLOAT CC_N12[4][4] = { { 1.00000e+00, 5.07880e-01, 1.68233e-01, 1.28887e-01}, { 8.60211e-02, -1.71008e+01, 6.50814e+01, -7.01726e+01}, {-3.90755e-01, 5.13392e+01, -1.66220e+02, 1.42738e+02}, { 4.03611e-01, -3.44631e+01, 7.61661e+01, -2.41834e+00} }; static const FLOAT CC_N12_SX[4][4] = { /* Indices are wrong in the original paper; the first two indices need to be flipped */ { 6.81116e-01, 1.88858e+00, 1.78590e+00, 8.79456e-01}, {-8.12270e-02, -1.08723e+00, -4.18682e+00, -3.00000e+01}, { 5.36236e-01, -5.45678e+00, 3.00000e+01, 5.51105e+01}, {-7.09913e-01, 1.30001e+01, -7.24877e+01, 2.98363e+01} }; static const FLOAT CC_GAM[4][4] = { { 1.32730, 0.886102, -5.73833, 8.60197}, {-0.786018, -4.78787, 3.90989, -2.11611}, { 0.802575, 14.4363, 8.42735, -6.21552}, {-0.142331, -13.4598, 1.52355, -10.0530} }; typedef struct{ const FLOAT (*CC)[4]; } gga_x_n12_params; static void gga_x_n12_init(XC(func_type) *p) { gga_x_n12_params *params; assert(p != NULL); assert(p->params == NULL); p->params = malloc(sizeof(gga_x_n12_params)); params = (gga_x_n12_params *) (p->params); switch(p->info->number){ case XC_GGA_X_N12: params->CC = CC_N12; break; case XC_HYB_GGA_X_N12_SX: params->CC = CC_N12_SX; p->cam_alpha = 0.00; p->cam_beta = 0.25; p->cam_omega = 0.11; break; case XC_GGA_X_GAM: params->CC = CC_GAM; break; default: fprintf(stderr, "Internal error in gga_x_n12\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(gga_work_c_t) *r) { gga_x_n12_params *params; int is; const FLOAT sign[2] = {1.0, -1.0}, omega_x=2.5, gamma_x=0.004; FLOAT opz, opz13, rss, x2; FLOAT vx, vx2, vx3, ux_d, ux, ux2, ux3; FLOAT pol1, pol2, pol3, pol4; FLOAT ex, FN12; FLOAT drssdrs, drssdz, dvxdrss, duxdxs; FLOAT dpol1, dpol2, dpol3, dpol4; FLOAT dexdz, dexdrss, dFN12dux, dFN12dvx; assert(pt != NULL && pt->params != NULL); params = (gga_x_n12_params *) (pt->params); r->f = 0.0; if(r->order >= 1) r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = 0.0; /* now the spin-resolved part */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(opz < pt->info->min_zeta) continue; opz13 = CBRT(opz); rss = r->rs*M_CBRT2/opz13; x2 = r->xs[is]*r->xs[is]; vx = 1.0/(1.0 + (1.0/(RS_FACTOR*omega_x))*rss); ux_d = 1.0/(1.0 + gamma_x*x2); ux = gamma_x*x2*ux_d; vx2 = vx*vx; vx3 = vx2*vx; ux2 = ux*ux; ux3 = ux2*ux; pol1 = params->CC[0][0] + params->CC[0][1]*ux + params->CC[0][2]*ux2 + params->CC[0][3]*ux3; pol2 = params->CC[1][0] + params->CC[1][1]*ux + params->CC[1][2]*ux2 + params->CC[1][3]*ux3; pol3 = params->CC[2][0] + params->CC[2][1]*ux + params->CC[2][2]*ux2 + params->CC[2][3]*ux3; pol4 = params->CC[3][0] + params->CC[3][1]*ux + params->CC[3][2]*ux2 + params->CC[3][3]*ux3; FN12 = pol1 + vx*pol2 + vx2*pol3 + vx3*pol4; ex = -X_FACTOR_C*RS_FACTOR*opz/(2.0*rss); r->f += ex*FN12; if(r->order < 1) continue; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*rss/(3.0*opz); dvxdrss = -vx*vx/(RS_FACTOR*omega_x); duxdxs = 2.0*gamma_x*r->xs[is]*ux_d*ux_d; dpol1 = params->CC[0][1] + 2.0*params->CC[0][2]*ux + 3.0*params->CC[0][3]*ux2; dpol2 = params->CC[1][1] + 2.0*params->CC[1][2]*ux + 3.0*params->CC[1][3]*ux2; dpol3 = params->CC[2][1] + 2.0*params->CC[2][2]*ux + 3.0*params->CC[2][3]*ux2; dpol4 = params->CC[3][1] + 2.0*params->CC[3][2]*ux + 3.0*params->CC[3][3]*ux2; dFN12dux = dpol1 + vx*dpol2 + vx2*dpol3 + vx3*dpol4; dFN12dvx = pol2 + 2.0*vx*pol3 + 3.0*vx2*pol4; dexdrss = -ex/rss; dexdz = sign[is]*ex/opz; r->dfdrs += (dexdrss*FN12 + ex*dFN12dvx*dvxdrss)*drssdrs; r->dfdz += dexdz*FN12 + (dexdrss*FN12 + ex*dFN12dvx*dvxdrss)*drssdz; r->dfdxs[is] = ex*dFN12dux*duxdxs; } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_x_n12) = { XC_GGA_X_N12, XC_EXCHANGE, "Minnesota N12 exchange functional to be used with gga_c_n12", XC_FAMILY_GGA, {&xc_ref_Peverati2012_2310, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, gga_x_n12_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_x_n12_sx) = { XC_HYB_GGA_X_N12_SX, XC_EXCHANGE, "Worker for hyb_gga_x_n12_sx", XC_FAMILY_HYB_GGA, {&xc_ref_Peverati2012_16187, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, gga_x_n12_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_x_gam) = { XC_GGA_X_GAM, XC_EXCHANGE, "GAM functional from Minnesota", XC_FAMILY_GGA, {&xc_ref_Yu2015_12146, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, gga_x_n12_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/gga_x_rpbe.c0000664000175000017500000000507412706113517012577 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_RPBE 117 /* Hammer, Hansen & Norskov (PBE-like) */ typedef struct{ FLOAT kappa, mu; } gga_x_rpbe_params; static void gga_x_rpbe_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_rpbe_params)); /* same parameters as standard PBE */ XC(gga_x_rpbe_set_params)(p, 0.8040, 0.2195149727645171); } void XC(gga_x_rpbe_set_params)(XC(func_type) *p, FLOAT kappa, FLOAT mu) { gga_x_rpbe_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_rpbe_params *) (p->params); params->kappa = kappa; params->mu = mu; } /* RPBE: see PBE for more details */ void XC(gga_x_rpbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT kappa, mu, f0, df0, d2f0, d3f0; assert(p->params != NULL); kappa = ((gga_x_rpbe_params *) (p->params))->kappa; mu = ((gga_x_rpbe_params *) (p->params))->mu*X2S*X2S; f0 = EXP(-mu*x*x/kappa); *f = 1.0 + kappa*(1.0 - f0); if(order < 1) return; df0 = -2.0*x*mu/kappa*f0; *dfdx = -kappa*df0; if(order < 2) return; d2f0 = -2.0*mu*f0*(kappa - 2.0*x*x*mu)/(kappa*kappa); *d2fdx2 = -kappa*d2f0; if(order < 3) return; d3f0 = 4.0*mu*mu*f0*x*(3.0*kappa - 2.0*mu*x*x)/(kappa*kappa*kappa); *d3fdx3 = -kappa*d3f0; } #define func XC(gga_x_rpbe_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_rpbe) = { XC_GGA_X_RPBE, XC_EXCHANGE, "Hammer, Hansen, and Norskov", XC_FAMILY_GGA, {&xc_ref_Hammer1999_7413, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_rpbe_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/hyb_gga_xc_hse.c0000664000175000017500000002004012706113517013421 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_HSE03 427 /* the 2003 version of the screened hybrid HSE */ #define XC_HYB_GGA_XC_HSE06 428 /* the 2006 version of the screened hybrid HSE */ #define XC_HYB_GGA_XC_HJS_PBE 429 /* HJS hybrid screened exchange PBE version */ #define XC_HYB_GGA_XC_HJS_PBE_SOL 430 /* HJS hybrid screened exchange PBE_SOL version */ #define XC_HYB_GGA_XC_HJS_B88 431 /* HJS hybrid screened exchange B88 version */ #define XC_HYB_GGA_XC_HJS_B97X 432 /* HJS hybrid screened exchange B97x version */ #define XC_HYB_GGA_XC_LRC_WPBEH 465 /* Long-range corrected functional by Rorhdanz et al */ #define XC_HYB_GGA_XC_LRC_WPBE 473 /* Long-range corrected functional by Rorhdanz et al */ static void hyb_gga_xc_hse_init(XC(func_type) *p) { static int funcs_id [3] = {XC_GGA_X_WPBEH, XC_GGA_X_WPBEH, XC_GGA_C_PBE}; static FLOAT funcs_coef[3] = {1.0, -0.25, 1.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); /* Note that there is an enormous mess in the literature concerning the values of omega in HSE. This is due to an error in the original paper that stated that they had used omega=0.15. This was in fact not true, and the real value used was omega^HF = 0.15/sqrt(2) ~ 0.1061 and omega^PBE = 0.15*cbrt(2) ~ 0.1890. In 2006 Krukau et al [JCP 125, 224106 (2006)] tried to clarify the situation, and called HSE03 to the above choice of parameters, and called HSE06 to the functional where omega^HF=omega^PBE. By testing several properties for atoms they reached the conclusion that the best value for omega=0.11. Of course, codes are just as messy as the papers. In espresso HSE06 has the value omega=0.106. VASP, on the other hand, uses for HSE03 the same value omega^HF = omega^PBE = 0.3 (A^-1) ~ 0.1587 and for HSE06 omega^HF = omega^PBE = 0.2 (A^-1) ~ 0.1058. We try to follow the original definition of the functional. The default omega for XC_GGA_X_WPBEH is zero, so WPBEh reduces to PBEh */ switch(p->info->number){ case XC_HYB_GGA_XC_HSE03: /* in this case one should use omega^HF = 0.15/sqrt(2) and omega^PBE = 0.15*CBRT(2.0)*/ p->cam_omega = 0.15/M_SQRT2; XC(hyb_gga_xc_hse_set_params)(p, 0.25, 0.15*CBRT(2.0)); break; case XC_HYB_GGA_XC_HSE06: /* in this case one should use omega^HF = omega^PBE = 0.11 */ p->cam_omega = 0.11; XC(hyb_gga_xc_hse_set_params)(p, 0.25, 0.11); break; default: fprintf(stderr, "Internal error in hyb_gga_xc_hse\n"); exit(1); } } void XC(hyb_gga_xc_hse_set_params)(XC(func_type) *p, FLOAT beta, FLOAT omega) { assert(p != NULL && p->func_aux[1] != NULL); assert(beta>=0.0 && beta<=1.0); p->cam_beta = beta; p->mix_coef[1] = -beta; XC(gga_x_wpbeh_set_params)(p->func_aux[1], omega); } const XC(func_info_type) XC(func_info_hyb_gga_xc_hse03) = { XC_HYB_GGA_XC_HSE03, XC_EXCHANGE_CORRELATION, "HSE03", XC_FAMILY_HYB_GGA, {&xc_ref_Heyd2003_8207, &xc_ref_Heyd2003_8207_err, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hse_init, NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hse06) = { XC_HYB_GGA_XC_HSE06, XC_EXCHANGE_CORRELATION, "HSE06", XC_FAMILY_HYB_GGA, {&xc_ref_Heyd2003_8207, &xc_ref_Heyd2003_8207_err, &xc_ref_Krukau2006_224106, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hse_init, NULL, NULL, NULL, NULL }; static void hyb_gga_xc_lrc_wpbeh_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_HJS_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {0.8, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_omega = 0.2; p->cam_alpha = 1.0; p->cam_beta = -0.8; XC(gga_x_wpbeh_set_params)(p->func_aux[0], p->cam_omega); } static void hyb_gga_xc_lrc_wpbe_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_HJS_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_omega = 0.3; p->cam_alpha = 1.0; p->cam_beta = -1.0; XC(gga_x_wpbeh_set_params)(p->func_aux[0], p->cam_omega); } const XC(func_info_type) XC(func_info_hyb_gga_xc_lrc_wpbeh) = { XC_HYB_GGA_XC_LRC_WPBEH, XC_EXCHANGE_CORRELATION, "LRC-wPBEh", XC_FAMILY_HYB_GGA, {&xc_ref_Rohrdanz2009_054112, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_lrc_wpbeh_init, NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_lrc_wpbe) = { XC_HYB_GGA_XC_LRC_WPBE, XC_EXCHANGE_CORRELATION, "LRC-wPBE", XC_FAMILY_HYB_GGA, {&xc_ref_Rohrdanz2009_054112, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_lrc_wpbe_init, NULL, NULL, NULL, NULL }; static void hyb_gga_xc_hjs_init(XC(func_type) *p) { static int funcs_id [3] = {-1, -1, XC_GGA_C_PBE}; static FLOAT funcs_coef[3] = {1.0, -0.25, 1.0}; switch(p->info->number){ case XC_HYB_GGA_XC_HJS_PBE: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_PBE; break; case XC_HYB_GGA_XC_HJS_PBE_SOL: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_PBE_SOL; break; case XC_HYB_GGA_XC_HJS_B88: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_B88; break; case XC_HYB_GGA_XC_HJS_B97X: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_B97X; break; default: fprintf(stderr, "Internal error in hyb_gga_xc_hjs\n"); exit(1); } XC(mix_init)(p, 3, funcs_id, funcs_coef); p->cam_omega = 0.11; p->cam_beta = 0.25; XC(gga_x_hjs_set_params)(p->func_aux[1], p->cam_omega); } const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_pbe) = { XC_HYB_GGA_XC_HJS_PBE, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange PBE version", XC_FAMILY_HYB_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_pbe_sol) = { XC_HYB_GGA_XC_HJS_PBE_SOL, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange PBE_SOL version", XC_FAMILY_HYB_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_b88) = { XC_HYB_GGA_XC_HJS_B88, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange B88 version", XC_FAMILY_HYB_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_b97x) = { XC_HYB_GGA_XC_HJS_B97X, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange B97x version", XC_FAMILY_HYB_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/func_info.c0000664000175000017500000000320712706113517012444 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques Copyright (C) 2016 M. Oliveira This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "config.h" #include "xc.h" /* xc_config.h needs to be included to use FLOAT and related macros*/ #include "xc_config.h" int XC(func_info_get_number)(const XC(func_info_type) *info) { return info->number; } int XC(func_info_get_kind)(const XC(func_info_type) *info) { return info->kind; } char const *XC(func_info_get_name)(const XC(func_info_type) *info) { return info->name; } int XC(func_info_get_family)(const XC(func_info_type) *info) { return info->family; } int XC(func_info_get_flags)(const XC(func_info_type) *info) { return info->flags; } char const *XC(func_info_get_ref)(const XC(func_info_type) *info, int number) { assert(number >=0 && number < 5); if (info->refs[number] == NULL) { return NULL; } else { return info->refs[number]->ref; } } libxc-3.0.0/src/hyb_mgga_xc_tpssh.c0000664000175000017500000000477212706113517014176 00000000000000/* Copyright (C) 2014 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_MGGA_XC_TPSSH 457 /* TPSS hybrid */ #define XC_HYB_MGGA_XC_REVTPSSH 458 /* revTPSS hybrid */ static void hyb_mgga_xc_tpssh_init(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_TPSS, XC_MGGA_C_TPSS}; static FLOAT funcs_coef[2] = {0.9, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.10; } void XC(hyb_mgga_xc_tpssh_set_params)(XC(func_type) *p, FLOAT alpha) { assert(alpha>=0 && alpha<=1.0); p->cam_alpha = alpha; p->mix_coef[0] = 1.0 - alpha; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_tpssh) = { XC_HYB_MGGA_XC_TPSSH, XC_EXCHANGE_CORRELATION, "TPSSh", XC_FAMILY_HYB_MGGA, {&xc_ref_Staroverov2003_12129, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_mgga_xc_tpssh_init, NULL, NULL, NULL, NULL /* this is taken care by the generic routine */ }; static void hyb_mgga_xc_revtpssh_init(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_REVTPSS, XC_MGGA_C_REVTPSS}; static FLOAT funcs_coef[2] = {0.9, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.10; } void XC(hyb_mgga_xc_revtpssh_set_params)(XC(func_type) *p, FLOAT alpha) { assert(alpha>=0 && alpha<=1.0); p->cam_alpha = alpha; p->mix_coef[0] = 1.0 - alpha; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_revtpssh) = { XC_HYB_MGGA_XC_REVTPSSH, XC_EXCHANGE_CORRELATION, "revTPSSh", XC_FAMILY_HYB_MGGA, {&xc_ref_Csonka2010_3688, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_mgga_xc_revtpssh_init, NULL, NULL, NULL, NULL /* this is taken care by the generic routine */ }; libxc-3.0.0/src/gga_x_am05.c0000664000175000017500000001175212706113517012411 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_AM05 120 /* Armiento & Mattsson 05 exchange */ void XC(gga_x_am05_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { const FLOAT am05_c = 0.7168; const FLOAT am05_alpha = 2.804; const FLOAT z_tt_factor = POW(CBRT(4.0/3.0) * 2.0*M_PI/3.0, 4); FLOAT ss, ss2, lam_x, dlam_x, d2lam_x, d3lam_x; FLOAT aux1, aux2, aux12, aux22; FLOAT ww, ww13, z_t, z_t2, z_tt, z_tt_aux, fx_b, xx, flaa_1, flaa_2, flaa; FLOAT dww, dz_t, dz_tt, dfx_b, dxx, dflaa_1, dflaa_2, dflaa; FLOAT d2ww, d2z_t, d2z_tt, d2fx_b, d2xx, d2flaa_1, d2flaa_2, d2flaa; FLOAT d3ww, d3z_t, d3z_tt, d3fx_b, d3xx, d3flaa_2, d3flaa; if(x < p->info->min_grad){ *f = 1.0; return; } ss = X2S*x; ss2 = ss*ss; lam_x = ss*SQRT(ss)/(2.0*SQRT(6.0)); ww = XC(lambert_w)(lam_x); ww13 = CBRT(ww); z_t = (M_CBRT9/M_CBRT4)*ww13*ww13; z_t2 = z_t*z_t; /* This is equal to sqrt(t_zeta) * tt_zeta of the JCP*/ z_tt_aux = z_tt_factor + z_t2; z_tt = z_t * SQRT(SQRT(z_tt_aux)); /* note that there is a factor of 2 missing in the JCP */ fx_b = M_PI/3.0*ss/z_tt; xx = 1.0/(1.0 + am05_alpha*ss2); flaa_1 = am05_c*ss2 + 1.0; flaa_2 = am05_c*ss2/fx_b + 1.0; flaa = flaa_1/flaa_2; *f = xx + (1.0 - xx)*flaa; if(order < 1) return; dlam_x = 1.5*lam_x/ss; aux1 = 1.0 + ww; aux2 = lam_x*aux1; dww = ww*dlam_x/aux2; dz_t = M_CBRT2*dww/(M_CBRT3*ww13); dz_tt = (2.0*z_tt_factor + 3.0*z_t2)*z_tt/(2.0*z_t*z_tt_aux); dfx_b = M_PI/3.0*(z_tt - ss*dz_tt*dz_t)/(z_tt*z_tt); dxx = -2.0*am05_alpha*ss * xx*xx; dflaa_1 = 2.0*am05_c*ss; dflaa_2 = DFRACTION(am05_c*ss2, dflaa_1, fx_b, dfx_b); dflaa = DFRACTION(flaa_1, dflaa_1, flaa_2, dflaa_2); *dfdx = dxx*(1.0 - flaa) + dflaa*(1.0 - xx); *dfdx *= X2S; if(order < 2) return; aux12 = aux1*aux1; aux22 = aux2*aux2; d2lam_x = 0.5*dlam_x/ss; d2ww = ww*(-ww*(2.0 + ww)*dlam_x*dlam_x + aux12*lam_x*d2lam_x)/(aux22*aux1); d2z_t = -M_CBRT2*(dww*dww - 3.0*ww*d2ww)/(3.0*M_CBRT3*ww*ww13); d2z_tt = 3.0*z_t*(2.0*z_tt_factor + z_t2)*z_tt/(4.0*z_t*z_tt_aux*z_tt_aux); d2fx_b = M_PI/3.0*(2.0*ss*dz_tt*dz_tt*dz_t*dz_t - z_tt*(dz_tt*(2.0*dz_t + ss*d2z_t) + ss*dz_t*dz_t*d2z_tt))/(z_tt*z_tt*z_tt); d2xx = 2.0*am05_alpha*(3.0*am05_alpha*ss2 - 1.0) * xx*xx*xx; d2flaa_1 = 2.0*am05_c; d2flaa_2 = D2FRACTION(am05_c*ss2, dflaa_1, d2flaa_1, fx_b, dfx_b, d2fx_b); d2flaa = D2FRACTION(flaa_1, dflaa_1, d2flaa_1, flaa_2, dflaa_2, d2flaa_2); *d2fdx2 = d2xx*(1.0 - flaa) - 2.0*dxx*dflaa + (1.0 - xx)*d2flaa; *d2fdx2 *= X2S*X2S; if(order < 3) return; d3lam_x = -0.5*d2lam_x/ss; d3ww = ww*(ww*dlam_x*(ww*(9.0 + 2.0*ww*(4.0 + ww))*dlam_x*dlam_x - 3.0*lam_x*aux12*(2.0 + ww)*d2lam_x) + lam_x*lam_x*aux12*aux12*d3lam_x)/(aux22*aux2*aux12); d3z_t = M_CBRT2*(4.0*dww*dww*dww - 9.0*ww*dww*d2ww + 9.0*ww*ww*d3ww)/(9.0*M_CBRT3*ww*ww*ww13); d3z_tt = -3.0*(-4.0*z_tt_factor*z_tt_factor + 4.0*z_tt_factor*z_t2 + z_t2*z_t2)*z_tt/(8.0*z_t*z_tt_aux*z_tt_aux*z_tt_aux); d3fx_b = M_PI/3.0*(-6.0*ss*dz_t*dz_t*dz_t*dz_tt*dz_tt*dz_tt +6.0*z_tt*dz_t*dz_tt*(dz_tt*(dz_t + ss*d2z_t) + ss*dz_t*dz_t*d2z_tt) -z_tt*z_tt*(3.0*dz_t*(dz_t + ss*d2z_t)*d2z_tt + dz_tt*(3.0*d2z_t + ss*d3z_t) + ss*dz_t*dz_t*dz_t*d3z_tt)) /(z_tt*z_tt*z_tt*z_tt); d3xx = -24.0*am05_alpha*am05_alpha*ss*(am05_alpha*ss2 - 1.0) * xx*xx*xx*xx; d3flaa_2 = D3FRACTION(am05_c*ss2, dflaa_1, d2flaa_1, 0.0, fx_b, dfx_b, d2fx_b, d3fx_b); d3flaa = D3FRACTION(flaa_1, dflaa_1, d2flaa_1, 0.0, flaa_2, dflaa_2, d2flaa_2, d3flaa_2); *d3fdx3 = d3xx*(1.0 - flaa) - 3.0*d2xx*dflaa + -3.0*dxx*d2flaa + (1.0 - xx)*d3flaa; *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_am05_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_am05) = { XC_GGA_X_AM05, XC_EXCHANGE, "Armiento & Mattsson 05", XC_FAMILY_GGA, {&xc_ref_Armiento2005_085108, &xc_ref_Mattsson2008_084714, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_xc_oblyp_d.c0000664000175000017500000000625012706113517013437 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_OBLYP_D 67 /* oBLYP-D functional of Goerigk and Grimme */ #define XC_GGA_XC_OPWLYP_D 66 /* oPWLYP-D functional of Goerigk and Grimme */ #define XC_GGA_XC_OPBE_D 65 /* oPBE_D functional of Goerigk and Grimme */ static void gga_xc_oblyp_d_init(XC(func_type) *p) { static int funcs_id [4] = {XC_GGA_X_B88, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_b88_set_params)(p->func_aux[0], 0.00401, 6.0); XC(gga_c_lyp_set_params)(p->func_aux[1], 0.05047, 0.140, 0.2196, 0.363); } const XC(func_info_type) XC(func_info_gga_xc_oblyp_d) = { XC_GGA_XC_OBLYP_D, XC_EXCHANGE_CORRELATION, "oBLYP-D functional of Goerigk and Grimme", XC_FAMILY_GGA, {&xc_ref_Goerigk2010_107, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_oblyp_d_init, NULL, NULL, NULL, NULL }; static void gga_xc_opwlyp_d_init(XC(func_type) *p) { static int funcs_id [4] = {XC_GGA_X_PW91, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pw91_set_params2)(p->func_aux[0], 0.00402, 0.8894/(X2S*X2S), 0.79); XC(gga_c_lyp_set_params)(p->func_aux[1], 0.04960, 0.144, 0.2262, 0.346); } const XC(func_info_type) XC(func_info_gga_xc_opwlyp_d) = { XC_GGA_XC_OPWLYP_D, XC_EXCHANGE_CORRELATION, "oPWLYP-D functional of Goerigk and Grimme", XC_FAMILY_GGA, {&xc_ref_Goerigk2010_107, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_opwlyp_d_init, NULL, NULL, NULL, NULL }; static void gga_xc_opbe_d_init(XC(func_type) *p) { static int funcs_id [4] = {XC_GGA_X_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[4] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pbe_set_params)(p->func_aux[0], 1.2010, 0.21198); XC(gga_c_pbe_set_params)(p->func_aux[1], 0.04636); } const XC(func_info_type) XC(func_info_gga_xc_opbe_d) = { XC_GGA_XC_OPBE_D, XC_EXCHANGE_CORRELATION, "oBLYP-D functional of Goerigk and Grimme", XC_FAMILY_GGA, {&xc_ref_Goerigk2010_107, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_opbe_d_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/integrate.c0000664000175000017500000010644712706113517012472 00000000000000 /* Copyright (C) 2001-2004 the R Development Core Team Copyright (C) 2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /* DAG integration from QUADPACK This code has been adapted from R : A Computer Language for Statistical Data Analysis */ #include #include #include #include #define FALSE 0 #define TRUE 1 FLOAT XC(integrate)(integr_fn func, void *ex, FLOAT a, FLOAT b) { FLOAT epsabs, epsrel, result, abserr, *alist, *blist, *rlist, *elist; int limit, neval, ierr, *iord, last; #ifdef SINGLE_PRECISION epsabs = 1e-5; epsrel = 1e-5; #else epsabs = 1e-10; epsrel = 1e-10; #endif limit = 1000; alist = (FLOAT *)malloc(limit*sizeof(FLOAT)); blist = (FLOAT *)malloc(limit*sizeof(FLOAT)); rlist = (FLOAT *)malloc(limit*sizeof(FLOAT)); elist = (FLOAT *)malloc(limit*sizeof(FLOAT)); iord = (int *)malloc(limit*sizeof(int)); XC(rdqagse)(func, ex, &a, &b, &epsabs, &epsrel, &limit, &result, &abserr, &neval, &ierr, alist, blist, rlist, elist, iord, &last); free(alist); free(blist); free(rlist); free(elist); free(iord); return result; } /* f2c-ed translations + modifications of QUADPACK functions from here down */ static void rdqk21(integr_fn f, void *ex, FLOAT *, FLOAT *, FLOAT *, FLOAT *, FLOAT *, FLOAT *); static void rdqpsrt(int *, int *, int *, FLOAT *, FLOAT *, int *, int *); static void rdqelg(int *, FLOAT *, FLOAT *, FLOAT *, FLOAT *, int *); void XC(rdqagse)(integr_fn f, void *ex, FLOAT *a, FLOAT *b, FLOAT *epsabs, FLOAT *epsrel, int *limit, FLOAT *result, FLOAT *abserr, int *neval, int *ier, FLOAT *alist__, FLOAT *blist, FLOAT *rlist, FLOAT *elist, int *iord, int *last) { /* Local variables */ int noext, extrap; int k,ksgn, nres; int ierro; int ktmin, nrmax; int iroff1, iroff2, iroff3; int id; int numrl2; int jupbnd; int maxerr; FLOAT res3la[3]; FLOAT rlist2[52]; FLOAT abseps, area, area1, area2, area12, dres, epmach; FLOAT a1, a2, b1, b2, defabs, defab1, defab2, oflow, uflow, resabs, reseps; FLOAT error1, error2, erro12, errbnd, erlast, errmax, errsum; FLOAT correc = 0.0, erlarg = 0.0, ertest = 0.0, small = 0.0; /* ***begin prologue dqagse ***date written 800101 (yymmdd) ***revision date 830518 (yymmdd) ***category no. h2a1a1 ***keywords automatic integrator, general-purpose, (end point) singularities, extrapolation, globally adaptive ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math. & progr. div. - k.u.leuven ***purpose the routine calculates an approximation result to a given definite integral i = integral of f over (a,b), hopefully satisfying following claim for accuracy abs(i-result) <= max(epsabs,epsrel*abs(i)). ***description computation of a definite integral standard fortran subroutine FLOAT precision version parameters on entry f - FLOAT precision function subprogram defining the integrand function f(x). the actual name for f needs to be declared e x t e r n a l in the driver program. a - FLOAT precision lower limit of integration b - FLOAT precision upper limit of integration epsabs - FLOAT precision absolute accuracy requested epsrel - FLOAT precision relative accuracy requested if epsabs <= 0 and epsrel < max(50*rel.mach.acc.,0.5d-28), the routine will end with ier = 6. limit - int gives an upperbound on the number of subintervals in the partition of (a,b) on return result - FLOAT precision approximation to the integral abserr - FLOAT precision estimate of the modulus of the absolute error, which should equal or exceed abs(i-result) neval - int number of integrand evaluations ier - int ier = 0 normal and reliable termination of the routine. it is assumed that the requested accuracy has been achieved. ier > 0 abnormal termination of the routine the estimates for integral and error are less reliable. it is assumed that the requested accuracy has not been achieved. error messages = 1 maximum number of subdivisions allowed has been achieved. one can allow more sub- divisions by increasing the value of limit (and taking the according dimension adjustments into account). however, if this yields no improvement it is advised to analyze the integrand in order to determine the integration difficulties. if the position of a local difficulty can be determined (e.g. singularity, discontinuity within the interval) one will probably gain from splitting up the interval at this point and calling the integrator on the subranges. if possible, an appropriate special-purpose integrator should be used, which is designed for handling the type of difficulty involved. = 2 the occurrence of roundoff error is detec- ted, which prevents the requested tolerance from being achieved. the error may be under-estimated. = 3 extremely bad integrand behaviour occurs at some points of the integration interval. = 4 the algorithm does not converge. roundoff error is detected in the extrapolation table. it is presumed that the requested tolerance cannot be achieved, and that the returned result is the best which can be obtained. = 5 the integral is probably divergent, or slowly convergent. it must be noted that divergence can occur with any other value of ier. = 6 the input is invalid, because epsabs <= 0 and epsrel < max(50*rel.mach.acc.,0.5d-28). result, abserr, neval, last, rlist(1), iord(1) and elist(1) are set to zero. alist(1) and blist(1) are set to a and b respectively. alist - FLOAT precision vector of dimension at least limit, the first last elements of which are the left end points of the subintervals in the partition of the given integration range (a,b) blist - FLOAT precision vector of dimension at least limit, the first last elements of which are the right end points of the subintervals in the partition of the given integration range (a,b) rlist - FLOAT precision vector of dimension at least limit, the first last elements of which are the integral approximations on the subintervals elist - FLOAT precision vector of dimension at least limit, the first last elements of which are the moduli of the absolute error estimates on the subintervals iord - int vector of dimension at least limit, the first k elements of which are pointers to the error estimates over the subintervals, such that elist(iord(1)), ..., elist(iord(k)) form a decreasing sequence, with k = last if last <= (limit/2+2), and k = limit+1-last otherwise last - int number of subintervals actually produced in the subdivision process ***references (none) ***routines called dqelg,dqk21,dqpsrt ***end prologue dqagse the dimension of rlist2 is determined by the value of limexp in subroutine dqelg (rlist2 should be of dimension (limexp+2) at least). list of major variables ----------------------- alist - list of left end points of all subintervals considered up to now blist - list of right end points of all subintervals considered up to now rlist(i) - approximation to the integral over (alist(i),blist(i)) rlist2 - array of dimension at least limexp+2 containing the part of the epsilon table which is still needed for further computations elist(i) - error estimate applying to rlist(i) maxerr - pointer to the interval with largest error estimate errmax - elist(maxerr) erlast - error on the interval currently subdivided (before that subdivision has taken place) area - sum of the integrals over the subintervals errsum - sum of the errors over the subintervals errbnd - requested accuracy max(epsabs,epsrel* abs(result)) *****1 - variable for the left interval *****2 - variable for the right interval last - index for subdivision nres - number of calls to the extrapolation routine numrl2 - number of elements currently in rlist2. if an appropriate approximation to the compounded integral has been obtained it is put in rlist2(numrl2) after numrl2 has been increased by one. small - length of the smallest interval considered up to now, multiplied by 1.5 erlarg - sum of the errors over the intervals larger than the smallest interval considered up to now extrap - logical variable denoting that the routine is attempting to perform extrapolation i.e. before subdividing the smallest interval we try to decrease the value of erlarg. noext - logical variable denoting that extrapolation is no longer allowed (true value) machine dependent constants --------------------------- epmach is the largest relative spacing. uflow is the smallest positive magnitude. oflow is the largest positive magnitude. */ /* ***first executable statement dqagse */ /* Parameter adjustments */ --iord; --elist; --rlist; --blist; --alist__; /* Function Body */ epmach = FLOAT_EPSILON; /* test on validity of parameters */ /* ------------------------------ */ *ier = 0; *neval = 0; *last = 0; *result = 0.; *abserr = 0.; alist__[1] = *a; blist[1] = *b; rlist[1] = 0.; elist[1] = 0.; if (*epsabs <= 0. && *epsrel < max(epmach * 50., 5e-29)) { *ier = 6; return; } /* first approximation to the integral */ /* ----------------------------------- */ uflow = FLOAT_MIN; oflow = FLOAT_MAX; ierro = 0; rdqk21(f, ex, a, b, result, abserr, &defabs, &resabs); /* test on accuracy. */ dres = ABS(*result); errbnd = max(*epsabs, *epsrel * dres); *last = 1; rlist[1] = *result; elist[1] = *abserr; iord[1] = 1; if (*abserr <= epmach * 100. * defabs && *abserr > errbnd) *ier = 2; if (*limit == 1) *ier = 1; if (*ier != 0 || (*abserr <= errbnd && *abserr != resabs) || *abserr == 0.) goto L140; /* initialization */ /* -------------- */ rlist2[0] = *result; errmax = *abserr; maxerr = 1; area = *result; errsum = *abserr; *abserr = oflow; nrmax = 1; nres = 0; numrl2 = 2; ktmin = 0; extrap = FALSE; noext = FALSE; iroff1 = 0; iroff2 = 0; iroff3 = 0; ksgn = -1; if (dres >= (1. - epmach * 50.) * defabs) { ksgn = 1; } /* main do-loop */ /* ------------ */ for (*last = 2; *last <= *limit; ++(*last)) { /* bisect the subinterval with the nrmax-th largest error estimate. */ a1 = alist__[maxerr]; b1 = (alist__[maxerr] + blist[maxerr]) * .5; a2 = b1; b2 = blist[maxerr]; erlast = errmax; rdqk21(f, ex, &a1, &b1, &area1, &error1, &resabs, &defab1); rdqk21(f, ex, &a2, &b2, &area2, &error2, &resabs, &defab2); /* improve previous approximations to integral and error and test for accuracy. */ area12 = area1 + area2; erro12 = error1 + error2; errsum = errsum + erro12 - errmax; area = area + area12 - rlist[maxerr]; if (defab1 == error1 || defab2 == error2) { goto L15; } if (ABS(rlist[maxerr] - area12) > ABS(area12) * 1e-5 || erro12 < errmax * .99) { goto L10; } if (extrap) { ++iroff2; } if (! extrap) { ++iroff1; } L10: if (*last > 10 && erro12 > errmax) { ++iroff3; } L15: rlist[maxerr] = area1; rlist[*last] = area2; errbnd = max(*epsabs, *epsrel * ABS(area)); /* test for roundoff error and eventually set error flag. */ if (iroff1 + iroff2 >= 10 || iroff3 >= 20) *ier = 2; if (iroff2 >= 5) ierro = 3; /* set error flag in the case that the number of subintervals equals limit. */ if (*last == *limit) *ier = 1; /* set error flag in the case of bad integrand behaviour at a point of the integration range. */ if (max(ABS(a1), ABS(b2)) <= (epmach * 100. + 1.) * (ABS(a2) + uflow * 1e3)) { *ier = 4; } /* append the newly-created intervals to the list. */ if (error2 > error1) { alist__[maxerr] = a2; alist__[*last] = a1; blist[*last] = b1; rlist[maxerr] = area2; rlist[*last] = area1; elist[maxerr] = error2; elist[*last] = error1; } else { alist__[*last] = a2; blist[maxerr] = b1; blist[*last] = b2; elist[maxerr] = error1; elist[*last] = error2; } /* call subroutine dqpsrt to maintain the descending ordering in the list of error estimates and select the subinterval with nrmax-th largest error estimate (to be bisected next). */ /*L30:*/ rdqpsrt(limit, last, &maxerr, &errmax, &elist[1], &iord[1], &nrmax); if (errsum <= errbnd) goto L115;/* ***jump out of do-loop */ if (*ier != 0) goto L100;/* ***jump out of do-loop */ if (*last == 2) goto L80; if (noext) goto L90; erlarg -= erlast; if (ABS(b1 - a1) > small) { erlarg += erro12; } if (extrap) { goto L40; } /* test whether the interval to be bisected next is the smallest interval. */ if (ABS(blist[maxerr] - alist__[maxerr]) > small) { goto L90; } extrap = TRUE; nrmax = 2; L40: if (ierro == 3 || erlarg <= ertest) { goto L60; } /* the smallest interval has the largest error. before bisecting decrease the sum of the errors over the larger intervals (erlarg) and perform extrapolation. */ id = nrmax; jupbnd = *last; if (*last > *limit / 2 + 2) { jupbnd = *limit + 3 - *last; } for (k = id; k <= jupbnd; ++k) { maxerr = iord[nrmax]; errmax = elist[maxerr]; if (ABS(blist[maxerr] - alist__[maxerr]) > small) { goto L90;/* ***jump out of do-loop */ } ++nrmax; /* L50: */ } /* perform extrapolation. */ L60: ++numrl2; rlist2[numrl2 - 1] = area; rdqelg(&numrl2, rlist2, &reseps, &abseps, res3la, &nres); ++ktmin; if (ktmin > 5 && *abserr < errsum * .001) { *ier = 5; } if (abseps >= *abserr) { goto L70; } ktmin = 0; *abserr = abseps; *result = reseps; correc = erlarg; ertest = max(*epsabs, *epsrel * ABS(reseps)); if (*abserr <= ertest) { goto L100;/* ***jump out of do-loop */ } /* prepare bisection of the smallest interval. */ L70: if (numrl2 == 1) { noext = TRUE; } if (*ier == 5) { goto L100; } maxerr = iord[1]; errmax = elist[maxerr]; nrmax = 1; extrap = FALSE; small *= .5; erlarg = errsum; goto L90; L80: small = ABS(*b - *a) * .375; erlarg = errsum; ertest = errbnd; rlist2[1] = area; L90: ; } L100:/* set final result and error estimate. */ /* ------------------------------------ */ if (*abserr == oflow) goto L115; if (*ier + ierro == 0) goto L110; if (ierro == 3) *abserr += correc; if (*ier == 0) *ier = 3; if (*result != 0. && area != 0.) goto L105; if (*abserr > errsum) goto L115; if (area == 0.) goto L130; goto L110; L105: if (*abserr / ABS(*result) > errsum / ABS(area)) { goto L115; } L110:/* test on divergence. */ if (ksgn == -1 && max(ABS(*result), ABS(area)) <= defabs * .01) { goto L130; } if (.01 > *result / area || *result / area > 100. || errsum > ABS(area)) { *ier = 5; } goto L130; L115:/* compute global integral sum. */ *result = 0.; for (k = 1; k <= *last; ++k) *result += rlist[k]; *abserr = errsum; L130: if (*ier > 2) L140: *neval = *last * 42 - 21; return; } /* rdqagse_ */ static void rdqelg(int *n, FLOAT *epstab, FLOAT * result, FLOAT *abserr, FLOAT *res3la, int *nres) { /* Local variables */ int i__, indx, ib, ib2, ie, k1, k2, k3, num, newelm, limexp; FLOAT delta1, delta2, delta3, e0, e1, e1abs, e2, e3, epmach, epsinf; FLOAT oflow, ss, res; FLOAT errA, err1, err2, err3, tol1, tol2, tol3; /* ***begin prologue dqelg ***refer to dqagie,dqagoe,dqagpe,dqagse ***revision date 830518 (yymmdd) ***keywords epsilon algorithm, convergence acceleration, extrapolation ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math & progr. div. - k.u.leuven ***purpose the routine determines the limit of a given sequence of approximations, by means of the epsilon algorithm of p.wynn. an estimate of the absolute error is also given. the condensed epsilon table is computed. only those elements needed for the computation of the next diagonal are preserved. ***description epsilon algorithm standard fortran subroutine FLOAT precision version parameters n - int epstab(n) contains the new element in the first column of the epsilon table. epstab - FLOAT precision vector of dimension 52 containing the elements of the two lower diagonals of the triangular epsilon table. the elements are numbered starting at the right-hand corner of the triangle. result - FLOAT precision resulting approximation to the integral abserr - FLOAT precision estimate of the absolute error computed from result and the 3 previous results res3la - FLOAT precision vector of dimension 3 containing the last 3 results nres - int number of calls to the routine (should be zero at first call) ***end prologue dqelg list of major variables ----------------------- e0 - the 4 elements on which the computation of a new e1 element in the epsilon table is based e2 e3 e0 e3 e1 new e2 newelm - number of elements to be computed in the new diagonal errA - errA = abs(e1-e0)+abs(e2-e1)+abs(new-e2) result - the element in the new diagonal with least value of errA machine dependent constants --------------------------- epmach is the largest relative spacing. oflow is the largest positive magnitude. limexp is the maximum number of elements the epsilon table can contain. if this number is reached, the upper diagonal of the epsilon table is deleted. */ /* ***first executable statement dqelg */ /* Parameter adjustments */ --res3la; --epstab; /* Function Body */ epmach = FLOAT_EPSILON; oflow = FLOAT_MAX; ++(*nres); *abserr = oflow; *result = epstab[*n]; if (*n < 3) { goto L100; } limexp = 50; epstab[*n + 2] = epstab[*n]; newelm = (*n - 1) / 2; epstab[*n] = oflow; num = *n; k1 = *n; for (i__ = 1; i__ <= newelm; ++i__) { k2 = k1 - 1; k3 = k1 - 2; res = epstab[k1 + 2]; e0 = epstab[k3]; e1 = epstab[k2]; e2 = res; e1abs = ABS(e1); delta2 = e2 - e1; err2 = ABS(delta2); tol2 = max(ABS(e2), e1abs) * epmach; delta3 = e1 - e0; err3 = ABS(delta3); tol3 = max(e1abs, ABS(e0)) * epmach; if (err2 <= tol2 && err3 <= tol3) { /* if e0, e1 and e2 are equal to within machine accuracy, convergence is assumed. */ *result = res;/* result = e2 */ *abserr = err2 + err3;/* abserr = ABS(e1-e0)+ABS(e2-e1) */ goto L100; /* ***jump out of do-loop */ } e3 = epstab[k1]; epstab[k1] = e1; delta1 = e1 - e3; err1 = ABS(delta1); tol1 = max(e1abs, ABS(e3)) * epmach; /* if two elements are very close to each other, omit a part of the table by adjusting the value of n */ if (err1 > tol1 && err2 > tol2 && err3 > tol3) { ss = 1. / delta1 + 1. / delta2 - 1. / delta3; epsinf = ABS(ss * e1); /* test to detect irregular behaviour in the table, and eventually omit a part of the table adjusting the value of n. */ if (epsinf > 1e-4) { goto L30; } } *n = i__ + i__ - 1; goto L50;/* ***jump out of do-loop */ L30:/* compute a new element and eventually adjust the value of result. */ res = e1 + 1. / ss; epstab[k1] = res; k1 += -2; errA = err2 + ABS(res - e2) + err3; if (errA <= *abserr) { *abserr = errA; *result = res; } } /* shift the table. */ L50: if (*n == limexp) { *n = (limexp / 2 << 1) - 1; } if (num / 2 << 1 == num) ib = 2; else ib = 1; ie = newelm + 1; for (i__ = 1; i__ <= ie; ++i__) { ib2 = ib + 2; epstab[ib] = epstab[ib2]; ib = ib2; } if (num != *n) { indx = num - *n + 1; for (i__ = 1; i__ <= *n; ++i__) { epstab[i__] = epstab[indx]; ++indx; } } /*L80:*/ if (*nres >= 4) { /* L90: */ *abserr = ABS(*result - res3la[3]) + ABS(*result - res3la[2]) + ABS(*result - res3la[1]); res3la[1] = res3la[2]; res3la[2] = res3la[3]; res3la[3] = *result; } else { res3la[*nres] = *result; *abserr = oflow; } L100:/* compute error estimate */ *abserr = max(*abserr, epmach * 5. * ABS(*result)); return; } /* rdqelg_ */ static void rdqk21(integr_fn f, void *ex, FLOAT *a, FLOAT *b, FLOAT *result, FLOAT *abserr, FLOAT *resabs, FLOAT *resasc) { /* Initialized data */ static FLOAT wg[5] = { .066671344308688137593568809893332, .149451349150580593145776339657697, .219086362515982043995534934228163, .269266719309996355091226921569469, .295524224714752870173892994651338 }; static FLOAT xgk[11] = { .995657163025808080735527280689003, .973906528517171720077964012084452, .930157491355708226001207180059508, .865063366688984510732096688423493, .780817726586416897063717578345042, .679409568299024406234327365114874, .562757134668604683339000099272694, .433395394129247190799265943165784, .294392862701460198131126603103866, .14887433898163121088482600112972,0. }; static FLOAT wgk[11] = { .011694638867371874278064396062192, .03255816230796472747881897245939, .05475589657435199603138130024458, .07503967481091995276704314091619, .093125454583697605535065465083366, .109387158802297641899210590325805, .123491976262065851077958109831074, .134709217311473325928054001771707, .142775938577060080797094273138717, .147739104901338491374841515972068, .149445554002916905664936468389821 }; /* Local variables */ FLOAT fv1[10], fv2[10], vec[21]; FLOAT absc, resg, resk, fsum, fval1, fval2; FLOAT hlgth, centr, reskh, uflow; FLOAT fc, epmach, dhlgth; int j, jtw, jtwm1; /* ***begin prologue dqk21 ***date written 800101 (yymmdd) ***revision date 830518 (yymmdd) ***category no. h2a1a2 ***keywords 21-point gauss-kronrod rules ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math. & progr. div. - k.u.leuven ***purpose to compute i = integral of f over (a,b), with error estimate j = integral of abs(f) over (a,b) ***description integration rules standard fortran subroutine FLOAT precision version parameters on entry f - FLOAT precision function subprogram defining the integrand function f(x). the actual name for f needs to be declared e x t e r n a l in the driver program. a - FLOAT precision lower limit of integration b - FLOAT precision upper limit of integration on return result - FLOAT precision approximation to the integral i result is computed by applying the 21-point kronrod rule (resk) obtained by optimal addition of abscissae to the 10-point gauss rule (resg). abserr - FLOAT precision estimate of the modulus of the absolute error, which should not exceed abs(i-result) resabs - FLOAT precision approximation to the integral j resasc - FLOAT precision approximation to the integral of abs(f-i/(b-a)) over (a,b) ***references (none) ***end prologue dqk21 the abscissae and weights are given for the interval (-1,1). because of symmetry only the positive abscissae and their corresponding weights are given. xgk - abscissae of the 21-point kronrod rule xgk(2), xgk(4), ... abscissae of the 10-point gauss rule xgk(1), xgk(3), ... abscissae which are optimally added to the 10-point gauss rule wgk - weights of the 21-point kronrod rule wg - weights of the 10-point gauss rule gauss quadrature weights and kronron quadrature abscissae and weights as evaluated with 80 decimal digit arithmetic by l. w. fullerton, bell labs, nov. 1981. list of major variables ----------------------- centr - mid point of the interval hlgth - half-length of the interval absc - abscissa fval* - function value resg - result of the 10-point gauss formula resk - result of the 21-point kronrod formula reskh - approximation to the mean value of f over (a,b), i.e. to i/(b-a) machine dependent constants --------------------------- epmach is the largest relative spacing. uflow is the smallest positive magnitude. */ /* ***first executable statement dqk21 */ epmach = FLOAT_EPSILON; uflow = FLOAT_MIN; centr = (*a + *b) * .5; hlgth = (*b - *a) * .5; dhlgth = ABS(hlgth); /* compute the 21-point kronrod approximation to the integral, and estimate the absolute error. */ resg = 0.; vec[0] = centr; for (j = 1; j <= 5; ++j) { jtw = j << 1; absc = hlgth * xgk[jtw - 1]; vec[(j << 1) - 1] = centr - absc; /* L5: */ vec[j * 2] = centr + absc; } for (j = 1; j <= 5; ++j) { jtwm1 = (j << 1) - 1; absc = hlgth * xgk[jtwm1 - 1]; vec[(j << 1) + 9] = centr - absc; vec[(j << 1) + 10] = centr + absc; } f(vec, 21, ex); fc = vec[0]; resk = wgk[10] * fc; *resabs = ABS(resk); for (j = 1; j <= 5; ++j) { jtw = j << 1; absc = hlgth * xgk[jtw - 1]; fval1 = vec[(j << 1) - 1]; fval2 = vec[j * 2]; fv1[jtw - 1] = fval1; fv2[jtw - 1] = fval2; fsum = fval1 + fval2; resg += wg[j - 1] * fsum; resk += wgk[jtw - 1] * fsum; *resabs += wgk[jtw - 1] * (ABS(fval1) + ABS(fval2)); /* L10: */ } for (j = 1; j <= 5; ++j) { jtwm1 = (j << 1) - 1; absc = hlgth * xgk[jtwm1 - 1]; fval1 = vec[(j << 1) + 9]; fval2 = vec[(j << 1) + 10]; fv1[jtwm1 - 1] = fval1; fv2[jtwm1 - 1] = fval2; fsum = fval1 + fval2; resk += wgk[jtwm1 - 1] * fsum; *resabs += wgk[jtwm1 - 1] * (ABS(fval1) + ABS(fval2)); /* L15: */ } reskh = resk * .5; *resasc = wgk[10] * ABS(fc - reskh); for (j = 1; j <= 10; ++j) { *resasc += wgk[j - 1] * (ABS(fv1[j - 1] - reskh) + ABS(fv2[j - 1] - reskh)); /* L20: */ } *result = resk * hlgth; *resabs *= dhlgth; *resasc *= dhlgth; *abserr = ABS((resk - resg) * hlgth); if (*resasc != 0. && *abserr != 0.) { *abserr = *resasc * min(1., POW(*abserr * 200. / *resasc, 1.5)); } if (*resabs > uflow / (epmach * 50.)) { *abserr = max(epmach * 50. * *resabs, *abserr); } return; } /* rdqk21_ */ static void rdqpsrt(int *limit, int *last, int *maxerr, FLOAT *ermax, FLOAT *elist, int *iord, int *nrmax) { /* Local variables */ int i, j, k, ido, jbnd, isucc, jupbn; FLOAT errmin, errmax; /* ***begin prologue dqpsrt ***refer to dqage,dqagie,dqagpe,dqawse ***routines called (none) ***revision date 810101 (yymmdd) ***keywords sequential sorting ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math. & progr. div. - k.u.leuven ***purpose this routine maintains the descending ordering in the list of the local error estimated resulting from the interval subdivision process. at each call two error estimates are inserted using the sequential search method, top-down for the largest error estimate and bottom-up for the smallest error estimate. ***description ordering routine standard fortran subroutine FLOAT precision version parameters (meaning at output) limit - int maximum number of error estimates the list can contain last - int number of error estimates currently in the list maxerr - int maxerr points to the nrmax-th largest error estimate currently in the list ermax - FLOAT precision nrmax-th largest error estimate ermax = elist(maxerr) elist - FLOAT precision vector of dimension last containing the error estimates iord - int vector of dimension last, the first k elements of which contain pointers to the error estimates, such that elist(iord(1)),..., elist(iord(k)) form a decreasing sequence, with k = last if last <= (limit/2+2), and k = limit+1-last otherwise nrmax - int maxerr = iord(nrmax) ***end prologue dqpsrt */ /* Parameter adjustments */ --iord; --elist; /* Function Body */ /* check whether the list contains more than two error estimates. */ if (*last <= 2) { iord[1] = 1; iord[2] = 2; goto Last; } /* this part of the routine is only executed if, due to a difficult integrand, subdivision increased the error estimate. in the normal case the insert procedure should start after the nrmax-th largest error estimate. */ errmax = elist[*maxerr]; if (*nrmax > 1) { ido = *nrmax - 1; for (i = 1; i <= ido; ++i) { isucc = iord[*nrmax - 1]; if (errmax <= elist[isucc]) break; /* out of for-loop */ iord[*nrmax] = isucc; --(*nrmax); /* L20: */ } } /*L30: compute the number of elements in the list to be maintained in descending order. this number depends on the number of subdivisions still allowed. */ if (*last > *limit / 2 + 2) jupbn = *limit + 3 - *last; else jupbn = *last; errmin = elist[*last]; /* insert errmax by traversing the list top-down, starting comparison from the element elist(iord(nrmax+1)). */ jbnd = jupbn - 1; for (i = *nrmax + 1; i <= jbnd; ++i) { isucc = iord[i]; if (errmax >= elist[isucc]) {/* ***jump out of do-loop */ /* L60: insert errmin by traversing the list bottom-up. */ iord[i - 1] = *maxerr; for (j = i, k = jbnd; j <= jbnd; j++, k--) { isucc = iord[k]; if (errmin < elist[isucc]) { /* goto L80; ***jump out of do-loop */ iord[k + 1] = *last; goto Last; } iord[k + 1] = isucc; } iord[i] = *last; goto Last; } iord[i - 1] = isucc; } iord[jbnd] = *maxerr; iord[jupbn] = *last; Last:/* set maxerr and ermax. */ *maxerr = iord[*nrmax]; *ermax = elist[*maxerr]; return; } /* rdqpsrt_ */ libxc-3.0.0/src/lda_xc_teter93.c0000664000175000017500000001366612706113517013321 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_XC_TETER93 20 /* Teter 93 parametrization */ static FLOAT teter_a [4] = {0.4581652932831429, 2.217058676663745, 0.7405551735357053, 0.01968227878617998 }; static FLOAT teter_ap[4] = {0.119086804055547, 0.6157402568883345, 0.1574201515892867, 0.003532336663397157}; static FLOAT teter_b [4] = {1.0000000000000000, 4.504130959426697, 1.110667363742916, 0.02359291751427506 }; static FLOAT teter_bp[4] = {0.000000000000000, 0.2673612973836267, 0.2052004607777787, 0.004200005045691381}; /* the functional */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT mrs0, mrs1, mrs2, mrs3, mrs4; FLOAT aa[4], bb[4]; FLOAT fz[4]; FLOAT nn, dd, dd2, dd3, invdd; FLOAT DnnDrs, DddDrs, DnnDz, DddDz; FLOAT D2nnDrs2, D2nnDz2, D2nnDrsz, D2ddDrs2, D2ddDz2, D2ddDrsz; FLOAT D3nnDrs3, D3nnDrs2z, D3nnDrsz2, D3nnDz3, D3ddDrs3, D3ddDrs2z, D3ddDrsz2, D3ddDz3; int ii; /* Wigner radius */ mrs0 = 1.0; mrs1 = r->rs[1]; mrs2 = r->rs[2]; mrs3 = mrs1*mrs2; mrs4 = mrs1*mrs3; if(p->nspin != XC_UNPOLARIZED){ XC(fast_fzeta)(r->zeta, p->nspin, r->order, fz); for(ii=0; ii < 4; ii++){ aa[ii] = teter_a[ii] + teter_ap[ii]*fz[0]; bb[ii] = teter_b[ii] + teter_bp[ii]*fz[0]; } } else { fz[0] = 0.0; fz[1] = 0.0; fz[2] = (8.0/9.0)/FZETAFACTOR; fz[3] = 0.0; for(ii=0; ii < 4; ii++){ aa[ii] = teter_a[ii]; bb[ii] = teter_b[ii]; } } nn = aa[0]*mrs0 + aa[1]*mrs1 + aa[2]*mrs2 + aa[3]*mrs3; dd = bb[0]*mrs1 + bb[1]*mrs2 + bb[2]*mrs3 + bb[3]*mrs4; invdd = 1.0/dd; r->zk = -nn*invdd; if(r->order < 1) return; /* nothing else to do */ DnnDrs = aa[1] + aa[2]*2.0*mrs1 + aa[3]*3.0*mrs2; DddDrs = bb[0] + bb[1]*2.0*mrs1 + bb[2]*3.0*mrs2 + 4.0*bb[3]*mrs3; r->dedrs = -(DnnDrs - DddDrs*nn*invdd)*invdd; if(p->nspin == XC_POLARIZED){ DnnDz = (teter_ap[0]*mrs0 + teter_ap[1]*mrs1 + teter_ap[2]*mrs2 + teter_ap[3]*mrs3)*fz[1]; DddDz = (teter_bp[0]*mrs1 + teter_bp[1]*mrs2 + teter_bp[2]*mrs3 + teter_bp[3]*mrs4)*fz[1]; r->dedz = -(DnnDz - DddDz*nn*invdd)*invdd; } if(r->order < 2) return; /* nothing else to do */ D2nnDrs2 = 2*aa[2] + 3*2*aa[3]*mrs1; D2ddDrs2 = 2*bb[1] + 3*2*bb[2]*mrs1 + 4*3*bb[3]*mrs2; dd2 = dd*dd; dd3 = dd*dd2; r->d2edrs2 = -((D2nnDrs2*dd - D2ddDrs2*nn)*dd - 2*DddDrs*(DnnDrs*dd - DddDrs*nn))/dd3; if(p->nspin == XC_POLARIZED){ D2nnDrsz = (teter_ap[1] + 2*teter_ap[2]*mrs1 + 3*teter_ap[3]*mrs2)*fz[1]; D2ddDrsz = (teter_bp[0] + 2*teter_bp[1]*mrs1 + 3*teter_bp[2]*mrs2 + 4*teter_bp[3]*mrs3)*fz[1]; D2nnDz2 = (teter_ap[0]*mrs0 + teter_ap[1]*mrs1 + teter_ap[2]*mrs2 + teter_ap[3]*mrs3)*fz[2]; D2ddDz2 = (teter_bp[0]*mrs1 + teter_bp[1]*mrs2 + teter_bp[2]*mrs3 + teter_bp[3]*mrs4)*fz[2]; r->d2edz2 = -((D2nnDz2*dd - D2ddDz2*nn)*dd - 2*DddDz* (DnnDz*dd - DddDz*nn)) /dd3; r->d2edrsz = -((D2nnDrsz*dd + DnnDrs*DddDz - D2ddDrsz*nn - DddDrs*DnnDz)*dd - 2*DddDz* (DnnDrs*dd - DddDrs*nn))/dd3; } if(r->order < 3) return; /* nothing else to do */ D3nnDrs3 = 3*2*aa[3]; D3ddDrs3 = 3*2*bb[2] + 4*3*2*bb[3]*mrs1; r->d3edrs3 = (- nn*(6.0*DddDrs*DddDrs*DddDrs - 6.0*dd*DddDrs*D2ddDrs2 + dd2*D3ddDrs3) + dd*(6.0*DddDrs*DddDrs*DnnDrs - 3.0*dd*DddDrs*D2nnDrs2 + dd*(-3.0*DnnDrs*D2ddDrs2 + dd*D3nnDrs3))); r->d3edrs3 /= -dd3*dd; if(p->nspin == XC_POLARIZED){ D3nnDrs2z = (2*teter_ap[2] + 3*2*teter_ap[3]*mrs1)*fz[1]; D3ddDrs2z = (2*teter_bp[1] + 3*2*teter_bp[2]*mrs1 + 4*3*teter_bp[3]*mrs2)*fz[1]; D3nnDrsz2 = (teter_ap[1] + 2*teter_ap[2]*mrs1 + 3*teter_ap[3]*mrs2)*fz[2]; D3ddDrsz2 = (teter_bp[0] + 2*teter_bp[1]*mrs1 + 3*teter_bp[2]*mrs2 + 4*teter_bp[3]*mrs3)*fz[2]; D3nnDz3 = (teter_ap[0]*mrs0 + teter_ap[1]*mrs1 + teter_ap[2]*mrs2 + teter_ap[3]*mrs3)*fz[3]; D3ddDz3 = (teter_bp[0]*mrs1 + teter_bp[1]*mrs2 + teter_bp[2]*mrs3 + teter_bp[3]*mrs4)*fz[3]; r->d3edz3 = (- nn*(6.0*DddDz*DddDz*DddDz - 6.0*dd*DddDz*D2ddDz2 + dd2*D3ddDz3) + dd*(6.0*DddDz*DddDz*DnnDz - 3.0*dd*DddDz*D2nnDz2 + dd*(-3.0*DnnDz*D2ddDz2 + dd*D3nnDz3))); r->d3edz3 /= -dd3*dd; r->d3edrs2z = -(nn*(DddDz*(6.0*DddDrs*DddDrs - 2.0*dd*D2ddDrs2) + dd*(-4.0*DddDrs*D2ddDrsz + dd*D3ddDrs2z)) + dd*(DnnDz*(-2.0*DddDrs*DddDrs + dd*D2ddDrs2) + DddDz*(-4.0*DddDrs*DnnDrs + dd*D2nnDrs2) + dd*(2.0*DnnDrs*D2ddDrsz + 2.0*DddDrs*D2nnDrsz - dd*D3nnDrs2z))); r->d3edrs2z /= -dd3*dd; r->d3edrsz2 = -(nn*(DddDrs*(6.0*DddDz*DddDz - 2.0*dd*D2ddDz2) + dd*(-4.0*DddDz*D2ddDrsz + dd*D3ddDrsz2)) + dd*(DnnDrs*(-2.0*DddDz*DddDz + dd*D2ddDz2) + DddDrs*(-4.0*DddDz*DnnDz + dd*D2nnDz2) + dd*(2.0*DnnDz*D2ddDrsz + 2.0*DddDz*D2nnDrsz - dd*D3nnDrsz2))); r->d3edrsz2 /= -dd3*dd; } } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_xc_teter93) = { XC_LDA_XC_TETER93, XC_EXCHANGE_CORRELATION, "Teter 93", XC_FAMILY_LDA, {&xc_ref_Goedecker1996_1703, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/mgga.c0000664000175000017500000001575512706113517011424 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #include "funcs_mgga.c" #include "funcs_hyb_mgga.c" /* initialization */ int XC(mgga_init)(XC(func_type) *func, const XC(func_info_type) *info, int nspin) { assert(func != NULL); /* initialize structure */ func->info = info; func->nspin = nspin; func->params = NULL; func->func = 0; func->n_func_aux = 0; func->func_aux = NULL; func->mix_coef = NULL; func->cam_omega = func->cam_alpha = func->cam_beta = 0.0; /* initialize spin counters */ func->n_zk = 1; func->n_rho = func->n_vrho = func->nspin; func->n_tau = func->n_vtau = func->nspin; func->n_lapl = func->n_vlapl = func->nspin; if(func->nspin == XC_UNPOLARIZED){ func->n_sigma = func->n_vsigma = 1; func->n_v2rho2 = func->n_v2tau2 = func->n_v2lapl2 = 1; func->n_v2rhotau = func->n_v2rholapl = func->n_v2lapltau = 1; func->n_v2sigma2 = 1; func->n_v2rhosigma = func->n_v2sigmatau = func->n_v2sigmalapl = 1; }else{ func->n_sigma = func->n_vsigma = 3; func->n_v2rho2 = func->n_v2tau2 = func->n_v2lapl2 = 3; func->n_v2rhotau = func->n_v2rholapl = func->n_v2lapltau = 4; func->n_v2sigma2 = 6; func->n_v2rhosigma = func->n_v2sigmatau = func->n_v2sigmalapl = 6; } /* see if we need to initialize the functional */ if(func->info->init != NULL) func->info->init(func); return 0; } void XC(mgga_end)(XC(func_type) *func) { assert(func != NULL); /* call internal termination routine */ if(func->info->end != NULL) func->info->end(func); /* terminate any auxiliary functional */ if(func->n_func_aux > 0){ int ii; for(ii=0; iin_func_aux; ii++){ XC(func_end)(func->func_aux[ii]); free(func->func_aux[ii]); } free(func->func_aux); } if(func->mix_coef != NULL){ free(func->mix_coef); func->mix_coef = NULL; } /* deallocate any used parameter */ if(func->params != NULL){ free(func->params); func->params = NULL; } } void XC(mgga)(const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { assert(func != NULL); /* sanity check */ if(zk != NULL && !(func->info->flags & XC_FLAGS_HAVE_EXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of Exc\n", func->info->name); exit(1); } if(vrho != NULL && !(func->info->flags & XC_FLAGS_HAVE_VXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of vxc\n", func->info->name); exit(1); } if(v2rho2 != NULL && !(func->info->flags & XC_FLAGS_HAVE_FXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of fxc\n", func->info->name); exit(1); } /* initialize output to zero */ if(zk != NULL) memset(zk, 0, func->n_zk*np*sizeof(FLOAT)); if(vrho != NULL){ assert(vsigma != NULL); memset(vrho, 0, func->n_vrho *np*sizeof(FLOAT)); memset(vsigma, 0, func->n_vsigma*np*sizeof(FLOAT)); memset(vtau, 0, func->n_vtau *np*sizeof(FLOAT)); memset(vlapl, 0, func->n_vlapl *np*sizeof(FLOAT)); } if(v2rho2 != NULL){ /* warning : lapl terms missing here */ assert(v2sigma2 != NULL && v2tau2 != NULL && v2lapl2 != NULL && v2rhosigma != NULL && v2rhotau != NULL && v2rholapl != NULL && v2sigmatau != NULL && v2sigmalapl != NULL && v2lapltau != NULL); memset(v2rho2, 0, func->n_v2rho2 *np*sizeof(FLOAT)); memset(v2sigma2, 0, func->n_v2sigma2 *np*sizeof(FLOAT)); memset(v2tau2, 0, func->n_v2tau2 *np*sizeof(FLOAT)); memset(v2lapl2, 0, func->n_v2lapl2 *np*sizeof(FLOAT)); memset(v2rhosigma, 0, func->n_v2rhosigma *np*sizeof(FLOAT)); memset(v2rhotau, 0, func->n_v2rhotau *np*sizeof(FLOAT)); memset(v2rholapl, 0, func->n_v2rholapl *np*sizeof(FLOAT)); memset(v2sigmatau, 0, func->n_v2sigmatau *np*sizeof(FLOAT)); memset(v2sigmalapl, 0, func->n_v2sigmalapl*np*sizeof(FLOAT)); memset(v2lapltau, 0, func->n_v2lapltau *np*sizeof(FLOAT)); } /* call functional */ if(func->info->mgga != NULL) func->info->mgga(func, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); if(func->mix_coef != NULL) XC(mix_func)(func, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } /* specializations */ inline void XC(mgga_exc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk) { XC(mgga)(p, np, rho, sigma, lapl, tau, zk, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } inline void XC(mgga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } inline void XC(mgga_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)(p, np, rho, sigma, lapl, tau, NULL, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } inline void XC(mgga_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga)(p, np, rho, sigma, lapl, tau, NULL, NULL, NULL, NULL, NULL, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } libxc-3.0.0/src/hyb_gga_xc_o3lyp.c0000664000175000017500000000551412706113517013721 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_O3LYP 404 /* hybrid using the optx functional */ #define XC_HYB_GGA_XC_X3LYP 411 /* hybrid by Xu and Goddard */ /*************************************************************/ static void gga_xc_o3lyp_init(XC(func_type) *p) { const FLOAT a = 0.1161, b = 0.9262, c = 0.8133, CC = 0.81, a1 = 1.05151; static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_OPTX, XC_LDA_C_VWN, XC_GGA_C_LYP}; FLOAT funcs_coef[4]; /* \Delta OPTX is not described in the paper, so there are multiple different plausible choices for the LDA exchange coefficient. This one gives the right energies. */ funcs_coef[0] = b - a1*c; funcs_coef[1] = c; funcs_coef[2] = 1.0 - CC; funcs_coef[3] = CC; XC(mix_init)(p, 4, funcs_id, funcs_coef); XC(lda_c_vwn_set_params)(p->func_aux[2], 1); p->cam_alpha = a; } const XC(func_info_type) XC(func_info_hyb_gga_xc_o3lyp) = { XC_HYB_GGA_XC_O3LYP, XC_EXCHANGE_CORRELATION, "O3LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Cohen2001_607, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_o3lyp_init, NULL, NULL, NULL, NULL }; /*************************************************************/ static void gga_xc_x3lyp_init(XC(func_type) *p) { const FLOAT a1=0.765, a2=0.235; const FLOAT a0=0.218, ax=0.709, ac=0.871; static int funcs_id[5] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_PW91, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; FLOAT funcs_coef[5]; funcs_coef[0] = 1.0 - a0 - ax*(a1 + a2); funcs_coef[1] = ax*a1; funcs_coef[2] = ax*a2; funcs_coef[3] = 1.0 - ac; funcs_coef[4] = ac; XC(mix_init)(p, 5, funcs_id, funcs_coef); p->cam_alpha = a0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_x3lyp) = { XC_HYB_GGA_XC_X3LYP, XC_EXCHANGE_CORRELATION, "X3LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Xu2004_2673, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_x3lyp_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/hyb_gga_xc_camy_blyp.c0000664000175000017500000000414512706113517014631 00000000000000/* Copyright (C) 2013 Rolf Wuerdemann, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_CAMY_BLYP 455 /* BLYP with yukawa screening */ void XC(hyb_gga_xc_camy_blyp_init)(XC(func_type) *p) { static int funcs_id [3] = {XC_GGA_X_B88, XC_GGA_X_SFAT, XC_GGA_C_LYP}; static FLOAT funcs_coef[3]; /* N.B. The notation used in the original reference uses a different convention for alpha and beta. In libxc, alpha is the weight for HF exchange, which in the original reference is alpha+beta. */ static FLOAT alpha, beta, omega; alpha = 1.00; beta =-0.80; omega = 0.44; /* we use omega for gamma here, 'cause both denote dampening parameters for range related interactions */ funcs_coef[0] = 1.0 - alpha; funcs_coef[1] =-beta; funcs_coef[2] = 1.0; XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_sfat_set_params)(p->func_aux[1], XC_GGA_X_B88, omega); p->cam_omega=omega; p->cam_alpha=alpha; p->cam_beta=beta; } const XC(func_info_type) XC(func_info_hyb_gga_xc_camy_blyp) = { XC_HYB_GGA_XC_CAMY_BLYP, XC_EXCHANGE_CORRELATION, "CAMY version of BLYP", XC_FAMILY_HYB_GGA, {&xc_ref_Akinaga2008_348, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAMY | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_camy_blyp_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/gga_x_pw86.c0000664000175000017500000000720012706113517012444 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_PW86 108 /* Perdew & Wang 86 */ #define XC_GGA_X_RPW86 144 /* refitted Perdew & Wang 86 */ #define XC_GGA_K_FR_PW86 515 /* Fuentealba & Reyes (PW86 version) */ typedef struct{ FLOAT aa, bb, cc; } gga_x_pw86_params; static void gga_x_pw86_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_X_RPW86: p->func = 1; break; case XC_GGA_K_FR_PW86: p->func = 2; break; default: p->func = 0; /* original PW86 */ } } inline void XC(gga_x_pw86_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const gga_x_pw86_params par[3] = { { 1.296, 14.0, 0.2}, {15*0.1234, 17.33, 0.163}, { 2.208, 9.27, 0.2} }; FLOAT ss, ss2, ss4, DD, dDD, d2DD, d3DD, aux; /* sanity check: do we have a valid functional */ assert(p->func==0 || p->func==1 || p->func==2); ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; DD = 1.0 + par[p->func].aa*ss2 + par[p->func].bb*ss4 + par[p->func].cc*ss4*ss2; aux = POW(DD, 1.0/15.0); *f = aux; if(order < 1) return; dDD = ss*(2.0*par[p->func].aa + 4.0*par[p->func].bb*ss2 + 6.0*par[p->func].cc*ss4); *dfdx = X2S*dDD*aux/(15.0*DD); if(order < 2) return; d2DD = 2.0*par[p->func].aa + 4.0*3.0*par[p->func].bb*ss2 + 6.0*5.0*par[p->func].cc*ss4; *d2fdx2 = X2S*X2S*aux*(15.0*DD*d2DD - 14.0*dDD*dDD)/(225.0*DD*DD); if(order < 3) return; d3DD = 4.0*3.0*2.0*par[p->func].bb*ss + 6.0*5.0*4.0*par[p->func].cc*ss*ss2; *d3fdx3 = X2S*X2S*X2S*aux*(406.0*dDD*dDD*dDD - 630.0*DD*dDD*d2DD + 225.0*DD*DD*d3DD)/(3375.0*DD*DD*DD); } #define func XC(gga_x_pw86_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pw86) = { XC_GGA_X_PW86, XC_EXCHANGE, "Perdew & Wang 86", XC_FAMILY_GGA, {&xc_ref_Perdew1986_8800, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pw86_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_rpw86) = { XC_GGA_X_RPW86, XC_EXCHANGE, "Refitted Perdew & Wang 86", XC_FAMILY_GGA, {&xc_ref_Murray2009_2754, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pw86_init, NULL, NULL, work_gga_x, NULL }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_fr_pw86) = { XC_GGA_K_FR_PW86, XC_KINETIC, "Fuentealba & Reyes (PW86 version)", XC_FAMILY_GGA, {&xc_ref_Fuentealba1995_31, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pw86_init, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/gga_x_bayesian.c0000664000175000017500000000427212706113517013441 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_BAYESIAN 125 /* Bayesian best fit for the enhancement factor */ void XC(gga_x_bayesian_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT theta[3] = { 1.0008, 0.1926, 1.8962 }; FLOAT ss, aux, f0, f02, df0, d2f0, d3f0; ss = X2S*x; aux = 1.0 + ss; f0 = ss/aux; f02 = f0*f0; *f = theta[0] + f02*(theta[1] + f02*theta[2]); if(order < 1) return; df0 = 1.0/(aux*aux); *dfdx = 2.0*f0*(theta[1] + 2.0*theta[2]*f02)*df0; *dfdx *= X2S; if(order < 2) return; d2f0 = -2.0*df0/aux; *d2fdx2 = 2.0*(theta[1] + 6.0*theta[2]*f02)*df0*df0 + 2.0*f0*(theta[1] + 2.0*theta[2]*f02)*d2f0; *d2fdx2 *= X2S*X2S; if(order < 3) return; d3f0 = -3.0*d2f0/aux; *d3fdx3 = 24.0*theta[2]*f0*df0*df0*df0 + 6.0*(theta[1] + 6.0*theta[2]*f02)*df0*d2f0 + 2.0*f0*(theta[1] + 2.0*theta[2]*f02)*d3f0; *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_bayesian_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_bayesian) = { XC_GGA_X_BAYESIAN, XC_EXCHANGE, "Bayesian best fit for the enhancement factor", XC_FAMILY_GGA, {&xc_ref_Mortensen2005_216401, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/hyb_gga_xc_edf2.c0000664000175000017500000000335212706113517013471 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques and 2015 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_EDF2 476 /* Empirical functional from Lin, George and Gill */ static void hyb_gga_xc_edf2_init(XC(func_type) *p) { static int funcs_id [6] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_B88, XC_LDA_C_VWN, XC_GGA_C_LYP, XC_GGA_C_LYP}; static FLOAT funcs_coef[6] = {0.2811, 0.6227, -0.0551, 0.3029, 0.5998, -0.0053}; XC(mix_init)(p, 6, funcs_id, funcs_coef); XC(gga_x_b88_set_params)(p->func_aux[2], 0.0035, 6.0); XC(gga_c_lyp_set_params)(p->func_aux[5], 0.055, 0.158, 0.25, 0.3505); p->cam_alpha = 0.1695; } const XC(func_info_type) XC(func_info_hyb_gga_xc_edf2) = { XC_HYB_GGA_XC_EDF2, XC_EXCHANGE_CORRELATION, "EDF2", XC_FAMILY_HYB_GGA, {&xc_ref_Lin2004_365, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_edf2_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/lda_c_pz.c0000664000175000017500000001507612706113517012260 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ Correlation energy per particle and potential of a HEG as parametrized by Perdew & Zunger Ortiz & Ballone ************************************************************************/ #define XC_LDA_C_PZ 9 /* Perdew & Zunger */ #define XC_LDA_C_PZ_MOD 10 /* Perdew & Zunger (Modified) */ #define XC_LDA_C_OB_PZ 11 /* Ortiz & Ballone (PZ) */ typedef struct { FLOAT gamma[2]; FLOAT beta1[2]; FLOAT beta2[2]; FLOAT a[2], b[2], c[2], d[2]; } pz_consts_type; static pz_consts_type pz_consts[3] = { { /* PZ Original */ {-0.1423, -0.0843}, /* gamma */ { 1.0529, 1.3981}, /* beta1 */ { 0.3334, 0.2611}, /* beta2 */ { 0.0311, 0.01555}, /* a */ {-0.048, -0.0269}, /* b */ { 0.0020, 0.0007}, /* c */ {-0.0116, -0.0048} /* d */ }, { /* PZ Modified */ {-0.1423, -0.0843}, { 1.0529, 1.3981}, { 0.3334, 0.2611}, { 0.0311, 0.01555}, {-0.048, -0.0269}, { 0.0020191519406228, 0.00069255121311694}, {-0.0116320663789130, -0.00480126353790614} }, { /* OB */ {-0.103756, -0.065951}, { 0.56371, 1.11846}, { 0.27358, 0.18797}, { 0.031091, 0.015545}, {-0.046644, -0.025599}, { 0.00419, 0.00329}, /* the sign of c[0] and c[1] is different from [2], but is consistent with the continuity requirement. There is nothing in [3] about this. */ {-0.00983, -0.00300} } }; /* Auxiliary functions to handle parametrizations */ static void ec_pot_low(pz_consts_type *X, int order, int i, FLOAT *rs, FLOAT *zk, FLOAT *dedrs, FLOAT *d2edrs2, FLOAT *d3edrs3) { FLOAT f1, f12, beta12, beta22; /* Eq. C3 */ f1 = 1.0 + X->beta1[i]*rs[0] + X->beta2[i]*rs[1]; *zk = X->gamma[i]/f1; if(order < 1) return; *dedrs = -X->gamma[i]; *dedrs *= X->beta1[i]/(2.0*rs[0]) + X->beta2[i]; *dedrs /= f1*f1; if(order < 2) return; f12 = f1*f1; beta12 = X->beta1[i]*X->beta1[i]; beta22 = X->beta2[i]*X->beta2[i]; *d2edrs2 = X->gamma[i]; *d2edrs2 *= X->beta1[i] + 3.0*beta12*rs[0] + 9.0*X->beta1[i]*X->beta2[i]*rs[1] + 8.0*beta22*rs[0]*rs[1]; *d2edrs2 /= 4.0*rs[0]*rs[1]*f12*f1; if(order < 3) return; *d3edrs3 = -3.0*X->gamma[i]; *d3edrs3 *= 5.0*beta12*X->beta1[i]*rs[1] + 16.0*beta22*X->beta2[i]*rs[0]*rs[2] + 4.0*beta12*rs[0]*(1.0 + 5.0*X->beta2[i]*rs[1]) + X->beta1[i]*(1.0 + X->beta2[i]*rs[1]*(6.0 + 29.0*X->beta2[i]*rs[1])); *d3edrs3 /= 8.0*rs[0]*rs[2]*f12*f12; } static void ec_pot_high(pz_consts_type *X, int order, int i, FLOAT *rs, FLOAT *zk, FLOAT *dedrs, FLOAT *d2edrs2, FLOAT *d3edrs3) { FLOAT lrs = LOG(rs[1]); /* Eq. [1].C5 */ *zk = X->a[i]*lrs + X->b[i] + X->c[i]*rs[1]*lrs + X->d[i]*rs[1]; if(order < 1) return; *dedrs = X->a[i]/rs[1] + (X->c[i] + X->d[i]) + X->c[i]*lrs; if(order < 2) return; *d2edrs2 = -X->a[i]/rs[2] + X->c[i]/rs[1]; if(order < 3) return; *d3edrs3 = 2.0*X->a[i]/(rs[1]*rs[2]) - X->c[i]/rs[2]; } /* the functional */ void XC(lda_c_pz_func)(const XC(func_type) *p, XC(lda_work_t) *r) { int func; FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT fz, dfz, d2fz, d3fz; func= p->info->number - XC_LDA_C_PZ; assert(func==0 || func==1 || func==2); if(r->rs[1] >= 1.0) ec_pot_low (&pz_consts[func], r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); else ec_pot_high(&pz_consts[func], r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ fz = FZETA(r->zeta); /* get ferromagnetic values */ if(r->rs[1] >= 1.0) ec_pot_low (&pz_consts[func], r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); else ec_pot_high(&pz_consts[func], r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); r->zk = ecp + (ecf - ecp)*fz; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vcp; else{ dfz = DFZETA(r->zeta); r->dedrs = vcp + (vcf - vcp)*fz; r->dedz = (ecf - ecp)*dfz; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fcp; else{ d2fz = D2FZETA(r->zeta); r->d2edrs2 = fcp + (fcf - fcp)*fz; r->d2edrsz = (vcf - vcp)*dfz; r->d2edz2 = (ecf - ecp)*d2fz; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kcp; else{ d3fz = D3FZETA(r->zeta); r->d3edrs3 = kcp + (kcf - kcp)*fz; r->d3edrs2z = (fcf - fcp)*dfz; r->d3edrsz2 = (vcf - vcp)*d2fz; r->d3edz3 = (ecf - ecp)*d3fz; } } #define func XC(lda_c_pz_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_pz) = { XC_LDA_C_PZ, XC_CORRELATION, "Perdew & Zunger", XC_FAMILY_LDA, {&xc_ref_Perdew1981_5048, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_pz_mod) = { XC_LDA_C_PZ_MOD, XC_CORRELATION, "Perdew & Zunger (Modified)", XC_FAMILY_LDA, {&xc_ref_Perdew1981_5048_mod, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_ob_pz) = { XC_LDA_C_OB_PZ, XC_CORRELATION, "Ortiz & Ballone (PZ parametrization)", XC_FAMILY_LDA, {&xc_ref_Ortiz1994_1391, &xc_ref_Ortiz1994_1391_err, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/gga_c_pbe.c0000664000175000017500000004330712706113517012371 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Implements Perdew, Burke & Ernzerhof Generalized Gradient Approximation correlation functional. I based this implementation on a routine from L.C. Balbas and J.M. Soler ************************************************************************/ #define XC_GGA_C_PBE 130 /* Perdew, Burke & Ernzerhof correlation */ #define XC_GGA_C_PBE_SOL 133 /* Perdew, Burke & Ernzerhof correlation SOL */ #define XC_GGA_C_XPBE 136 /* xPBE reparametrization by Xu & Goddard */ #define XC_GGA_C_PBE_JRGX 138 /* JRGX reparametrization by Pedroza, Silva & Capelle */ #define XC_GGA_C_RGE2 143 /* Regularized PBE */ #define XC_GGA_C_APBE 186 /* mu fixed from the semiclassical neutral atom */ #define XC_GGA_C_SPBE 89 /* PBE correlation to be used with the SSB exchange */ #define XC_GGA_C_REGTPSS 83 /* Regularized TPSS correlation (ex-VPBE) */ #define XC_GGA_C_ZPBESOL 63 /* spin-dependent gradient correction to PBEsol */ #define XC_GGA_C_PBEINT 62 /* PBE for hybrid interfaces */ #define XC_GGA_C_ZPBEINT 61 /* spin-dependent gradient correction to PBEint */ #define XC_GGA_C_PBELOC 246 /* Semilocal dynamical correlation */ #define XC_GGA_C_BGCP 39 /* Burke, Cancio, Gould, and Pittalis */ #define XC_GGA_C_PBEFE 258 /* PBE for formation energies */ typedef struct{ FLOAT beta; } gga_c_pbe_params; static void gga_c_pbe_init(XC(func_type) *p) { static const FLOAT beta[] = { 0.06672455060314922, /* 0: original PBE */ 0.046, /* 1: PBE sol */ 0.089809, /* 2: xPBE */ 3.0*10.0/(81.0*M_PI*M_PI), /* 3: PBE_JRGX */ 0.053, /* 4: RGE2 */ 3.0*0.260/(M_PI*M_PI), /* 5: APBE (C) */ 0.06672455060314922, /* 6: sPBE */ 0.0, /* 7: vPBE this is calculated */ 0.046, /* 8: zPBEsol */ 0.052, /* 9: PBEint */ 0.052, /* 10: zPBEint */ 0.0, /* 11: PBEloc this is calculated */ 0.06672455060314922, /* 12: BGCP */ 0.043 /* 13: PBEfe */ }; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_c_pbe_params)); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, p->nspin); switch(p->info->number){ case XC_GGA_C_PBE: p->func = 0; break; case XC_GGA_C_PBE_SOL: p->func = 1; break; case XC_GGA_C_XPBE: p->func = 2; break; case XC_GGA_C_PBE_JRGX: p->func = 3; break; case XC_GGA_C_RGE2: p->func = 4; break; case XC_GGA_C_APBE: p->func = 5; break; case XC_GGA_C_SPBE: p->func = 6; break; case XC_GGA_C_REGTPSS: p->func = 7; break; case XC_GGA_C_ZPBESOL: p->func = 8; break; case XC_GGA_C_PBEINT: p->func = 9; break; case XC_GGA_C_ZPBEINT: p->func = 10; break; case XC_GGA_C_PBELOC: p->func = 11; break; case XC_GGA_C_BGCP: p->func = 12; break; case XC_GGA_C_PBEFE: p->func = 13; break; default: fprintf(stderr, "Internal error in gga_c_pbe\n"); exit(1); } XC(gga_c_pbe_set_params)(p, beta[p->func]); } void XC(gga_c_pbe_set_params)(XC(func_type) *p, FLOAT beta) { gga_c_pbe_params *params; assert(p != NULL && p->params != NULL); params = (gga_c_pbe_params *) (p->params); params->beta = beta; } static inline void bcgp_pt(int order, FLOAT tt, FLOAT *tp, FLOAT *dtpdtt, FLOAT *d2tpdtt2) { const FLOAT cac = 1.467, tau = 4.5; FLOAT num, den, P, P_2, dP, d2P; num = tau + tt; den = tau + cac*tt; P = num/den; P_2 = SQRT(P); *tp = tt * P_2; if(order < 1) return; dP = DFRACTION(num, 1.0, den, cac); *dtpdtt = P_2 + tt*dP/(2.0*P_2); if(order < 2) return; d2P = D2FRACTION(num, 1.0, 0.0, den, cac, 0.0); *d2tpdtt2 = (2.0*dP + tt*d2P - tt*dP*dP/(2.0*P))/(2.0*P_2); } static inline void pbe_eq8(int order, FLOAT beta, FLOAT gamm, FLOAT ecunif, FLOAT phi, FLOAT *A, FLOAT *dbeta, FLOAT *dec, FLOAT *dphi, FLOAT *dec2, FLOAT *decphi, FLOAT *dphi2) { FLOAT phi3, f1, df1dphi, d2f1dphi2, f2, f3, dx, d2x; phi3 = POW(phi, 3); f1 = ecunif/(gamm*phi3); f2 = EXP(-f1); f3 = f2 - 1.0; *A = beta/(gamm*f3); if(order < 1) return; df1dphi = -3.0*f1/phi; dx = (*A)*f2/f3; *dbeta = 1.0/(gamm*f3); *dec = dx/(gamm*phi3); *dphi = dx*df1dphi; if(order < 2) return; d2f1dphi2 = -4.0*df1dphi/phi; d2x = dx*(2.0*f2 - f3)/f3; *dphi2 = d2x*df1dphi*df1dphi + dx*d2f1dphi2; *decphi = (d2x*df1dphi*f1 + dx*df1dphi)/ecunif; *dec2 = d2x/(gamm*gamm*phi3*phi3); } static inline void pbe_eq7(int order, int func, FLOAT beta, FLOAT gamm, FLOAT phi, FLOAT t, FLOAT A, FLOAT B, FLOAT *H, FLOAT *dbeta, FLOAT *dphi, FLOAT *dt, FLOAT *dA, FLOAT *d2phi, FLOAT *d2phit, FLOAT *d2phiA, FLOAT *d2t2, FLOAT *d2tA, FLOAT *d2A2) { FLOAT alpha, t2, phi3, f1, f2, f3; FLOAT df2dbeta, df1dt, df2dt, df1dA, df2dA; FLOAT d2f1dt2, d2f2dt2, d2f2dA2, d2f1dtA, d2f2dtA; FLOAT ff, dffdt, dffdphi; t2 = t*t; phi3 = POW(phi, 3); f1 = t2 + B*A*t2*t2; f3 = 1.0 + A*f1; f2 = beta*f1/(gamm*f3); if(func == 8 || func == 10){ /* zPBEsol and zPBEint */ alpha = (func == 8) ? 4.8 : 2.4; ff = POW(phi, alpha*t*t2); }else ff = 1.0; *H = ff*gamm*phi3*LOG(1.0 + f2); if(order < 1) return; if(func == 8 || func == 10){ /* zPBEsol and zPBEint */ dffdphi = alpha*t*t2*ff/phi; dffdt = 3.0*alpha*t2*ff*LOG(phi); }else{ dffdphi = 0.0; dffdt = 0.0; } *dphi = 3.0*(*H)/phi + (*H)*dffdphi/ff; df2dbeta = f2/beta; *dbeta = ff*gamm*phi3*df2dbeta/(1.0 + f2); df1dt = t*(2.0 + 4.0*B*A*t2); df2dt = beta/(gamm*f3*f3) * df1dt; *dt = ff*gamm*phi3*df2dt/(1.0 + f2) + (*H)*dffdt/ff; df1dA = B*t2*t2; df2dA = beta/(gamm*f3*f3) * (df1dA - f1*f1); *dA = ff*gamm*phi3*df2dA/(1.0 + f2); if(order < 2) return; *d2phi = 2.0*(*dphi)/phi; *d2phit = 3.0*(*dt)/phi; *d2phiA = 3.0*(*dA)/phi; d2f1dt2 = 2.0 + 4.0*3.0*B*A*t2; d2f2dt2 = beta/(gamm*f3*f3) * (d2f1dt2 - 2.0*A/f3*df1dt*df1dt); *d2t2 = gamm*phi3*(d2f2dt2*(1.0 + f2) - df2dt*df2dt)/((1.0 + f2)*(1.0 + f2)); d2f1dtA = 4.0*B*t*t2; d2f2dtA = beta/(gamm*f3*f3) * (d2f1dtA - 2.0*df1dt*(f1 + A*df1dA)/f3); *d2tA = gamm*phi3*(d2f2dtA*(1.0 + f2) - df2dt*df2dA)/((1.0 + f2)*(1.0 + f2)); d2f2dA2 = beta/(gamm*f3*f3*f3) *(-2.0)*(2.0*f1*df1dA - f1*f1*f1 + A*df1dA*df1dA); *d2A2 = gamm*phi3*(d2f2dA2*(1.0 + f2) - df2dA*df2dA)/((1.0 + f2)*(1.0 + f2)); } inline void XC(gga_c_pbe_func) (const XC(func_type) *p, XC(gga_work_c_t) *r) { /* parameters for beta of regTPSS */ static FLOAT vpbe_b1 = 0.066725, vpbe_b2 = 0.1, vpbe_b3 = 0.1778; /* parameters for beta of PBEloc */ static FLOAT pbeloc_b0 = 0.0375, pbeloc_a = 0.08; FLOAT cnst_beta, phi, tt, tp, dtpdtt, d2tpdtt2; FLOAT A, dAdbeta, dAdec, dAdphi, d2Adec2, d2Adecphi, d2Adphi2; FLOAT H, dHdbeta, dHdphi, dHdt, dHdA, d2Hdphi2, d2Hdphit, d2HdphiA, d2Hdt2, d2HdtA, d2HdA2; FLOAT dfdbeta, dfdphi, dfdec, dfdt, dtdrs, dtdxt, dtdphi, dphidz; FLOAT d2fdphi2, d2fdphit, d2fdphiec, d2fdt2, d2fdtec, d2fdec2; FLOAT d2tdrs2, d2tdrsxt, d2tdphi2, d2tdrsphi, d2tdxtphi, d2phidz2; FLOAT B; XC(lda_work_t) pw; FLOAT tconv, auxp, auxm, beta, gamm, beta_den, dbetadrs; assert(p->params != NULL); cnst_beta = ((gga_c_pbe_params *) (p->params))->beta; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); tconv = 4.0*M_CBRT2; auxp = CBRT(1.0 + r->zeta); auxm = CBRT(1.0 - r->zeta); phi = 0.5*(auxp*auxp + auxm*auxm); tt = r->xt/(tconv*phi*pw.rs[0]); if(p->func == 12) bcgp_pt(r->order, tt, &tp, &dtpdtt, &d2tpdtt2); else{ tp = tt; dtpdtt = 1; d2tpdtt2 = 0; } if(p->func == 2) gamm = cnst_beta*cnst_beta/(2.0*0.197363); /* for xPBE */ else gamm = (1.0 - LOG(2.0))/(M_PI*M_PI); if(p->func == 11) { /* PBEloc: \beta = \beta_0 + a t^2 f(r_s) */ beta_den = EXP(- r->rs * r->rs); beta = pbeloc_b0 + pbeloc_a * tp*tp * (1.0 - beta_den); } else if(p->func == 7) { /* regTPSS */ beta_den = (1.0 + vpbe_b3*r->rs); beta = vpbe_b1 * (1.0 + vpbe_b2*r->rs)/beta_den; } else beta = cnst_beta; pbe_eq8(r->order, beta, gamm, pw.zk, phi, &A, &dAdbeta, &dAdec, &dAdphi, &d2Adec2, &d2Adecphi, &d2Adphi2); /* the sPBE functional contains one term less than the original PBE, so we set it to zero */ B = (p->func == 6) ? 0.0 : 1.0; pbe_eq7(r->order, p->func, beta, gamm, phi, tp, A, B, &H, &dHdbeta, &dHdphi, &dHdt, &dHdA, &d2Hdphi2, &d2Hdphit, &d2HdphiA, &d2Hdt2, &d2HdtA, &d2HdA2); r->f = pw.zk + H; if(r->order < 1) return; /* full derivatives of functional */ dfdbeta= dHdbeta + dHdA*dAdbeta; dfdphi = dHdphi + dHdA*dAdphi; dfdt = dHdt*dtpdtt; dfdec = 1.0 + dHdA*dAdec; dphidz = 0.0; if(auxp > p->info->min_zeta) dphidz += 1/auxp; if(auxm > p->info->min_zeta) dphidz -= 1/auxm; dphidz *= 1.0/3.0; dtdrs = -r->xt/(2.0*tconv*phi*r->rs*pw.rs[0]); dtdxt = tt/r->xt; dtdphi = -tt/phi; if(p->func == 11) { dbetadrs = 2 * pbeloc_a * tt * (dtdrs * (1.0 - beta_den) + tt * r->rs * beta_den); } else if(p->func == 7) { dbetadrs = vpbe_b1*(vpbe_b2 - vpbe_b3)/(beta_den*beta_den); } else dbetadrs = 0.0; r->dfdrs = dfdec*pw.dedrs + dfdt*dtdrs + dfdbeta*dbetadrs; r->dfdz = dfdec*pw.dedz + (dfdphi + dfdt*dtdphi)*dphidz; r->dfdxt = dfdt*dtdxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; /* full derivatives of functional with respect to phi and zk */ d2fdphi2 = d2Hdphi2 + 2.0*d2HdphiA*dAdphi + dHdA*d2Adphi2 + d2HdA2*dAdphi*dAdphi; d2fdphit = (d2Hdphit + d2HdtA*dAdphi)*dtpdtt; d2fdphiec = d2HdphiA*dAdec + d2HdA2*dAdphi*dAdec + dHdA*d2Adecphi; d2fdt2 = d2Hdt2*dtpdtt*dtpdtt + dHdt*d2tpdtt2; d2fdtec = d2HdtA*dAdec*dtpdtt; d2fdec2 = d2HdA2*dAdec*dAdec + dHdA*d2Adec2; d2phidz2 = 0.0; if(auxp > p->info->min_zeta) d2phidz2 += 1.0/((1.0 + r->zeta)*auxp); if(auxm > p->info->min_zeta) d2phidz2 += 1.0/((1.0 - r->zeta)*auxm); d2phidz2 *= -1.0/9.0; d2tdrs2 = 3.0*r->xt/(4.0*tconv*phi*pw.rs[2]*pw.rs[0]); d2tdrsxt = dtdrs/r->xt; d2tdphi2 = -2.0*dtdphi/phi; d2tdrsphi = -dtdrs/phi; d2tdxtphi = dtdphi/r->xt; r->d2fdrs2 = dfdec*pw.d2edrs2 + d2fdec2*pw.dedrs*pw.dedrs + 2.0*d2fdtec*pw.dedrs*dtdrs + d2fdt2*dtdrs*dtdrs + dfdt*d2tdrs2; r->d2fdrsz = dfdec*pw.d2edrsz + pw.dedrs*(d2fdec2*pw.dedz + dphidz*(d2fdtec*dtdphi + d2fdphiec)) + dfdt*dphidz*d2tdrsphi + dtdrs*(d2fdtec*pw.dedz + dphidz*(d2fdt2*dtdphi + d2fdphit)); r->d2fdrsxt = dtdxt*(d2fdtec*pw.dedrs + d2fdt2*dtdrs) + dfdt*d2tdrsxt; r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = dfdec*pw.d2edz2 + d2fdec2*pw.dedz*pw.dedz + dfdt*(dtdphi*d2phidz2 + d2tdphi2*dphidz*dphidz) + dfdphi*d2phidz2 + 2.0*dphidz*pw.dedz*(d2fdtec*dtdphi + d2fdphiec) + dphidz*dphidz*(d2fdt2*dtdphi*dtdphi + 2.0*d2fdphit*dtdphi + d2fdphi2); r->d2fdzxt = dfdt*d2tdxtphi*dphidz + dtdxt*(d2fdtec*pw.dedz + dphidz*(d2fdt2*dtdphi + d2fdphit)); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = d2fdt2*dtdxt*dtdxt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #define func XC(gga_c_pbe_func) #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_pbe) = { XC_GGA_C_PBE, XC_CORRELATION, "Perdew, Burke & Ernzerhof", XC_FAMILY_GGA, {&xc_ref_Perdew1996_3865, &xc_ref_Perdew1996_3865_err, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_pbe_sol) = { XC_GGA_C_PBE_SOL, XC_CORRELATION, "Perdew, Burke & Ernzerhof SOL", XC_FAMILY_GGA, {&xc_ref_Perdew2008_136406, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_xpbe) = { XC_GGA_C_XPBE, XC_CORRELATION, "Extended PBE by Xu & Goddard III", XC_FAMILY_GGA, {&xc_ref_Xu2004_4068, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_pbe_jrgx) = { XC_GGA_C_PBE_JRGX, XC_CORRELATION, "Reparametrized PBE by Pedroza, Silva & Capelle", XC_FAMILY_GGA, {&xc_ref_Pedroza2009_201106, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_rge2) = { XC_GGA_C_RGE2, XC_CORRELATION, "Regularized PBE", XC_FAMILY_GGA, {&xc_ref_Ruzsinszky2009_763, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_apbe) = { XC_GGA_C_APBE, XC_CORRELATION, "mu fixed from the semiclassical neutral atom", XC_FAMILY_GGA, {&xc_ref_Constantin2011_186406, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_spbe) = { XC_GGA_C_SPBE, XC_CORRELATION, "PBE correlation to be used with the SSB exchange", XC_FAMILY_GGA, {&xc_ref_Swart2009_094103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_regtpss) = { XC_GGA_C_REGTPSS, XC_CORRELATION, "regularized TPSS correlation", XC_FAMILY_GGA, {&xc_ref_Perdew2009_026403, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_zpbesol) = { XC_GGA_C_ZPBESOL, XC_CORRELATION, "spin-dependent gradient correction to PBEsol", XC_FAMILY_GGA, {&xc_ref_Constantin2011_233103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_pbeint) = { XC_GGA_C_PBEINT, XC_CORRELATION, "PBE for hybrid interfaces", XC_FAMILY_GGA, {&xc_ref_Fabiano2010_113104, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_zpbeint) = { XC_GGA_C_ZPBEINT, XC_CORRELATION, "spin-dependent gradient correction to PBEint", XC_FAMILY_GGA, {&xc_ref_Constantin2011_233103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_pbeloc) = { XC_GGA_C_PBELOC, XC_CORRELATION, "Semilocal dynamical correlation", XC_FAMILY_GGA, {&xc_ref_Constantin2012_035130, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_bgcp) = { XC_GGA_C_BGCP, XC_CORRELATION, "Burke, Cancio, Gould, and Pittalis", XC_FAMILY_GGA, {&xc_ref_Burke2014_4834, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_pbefe) = { XC_GGA_C_PBEFE, XC_CORRELATION, "PBE for formation energies", XC_FAMILY_GGA, {&xc_ref_Perez2015_3844, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/special_functions.c0000664000175000017500000000556712706113517014221 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /* Lambert W function. adapted from the Fortran code of Rickard Armiento Corless, Gonnet, Hare, Jeffrey, and Knuth (1996), Adv. in Comp. Math. 5(4):329-359. */ FLOAT XC(lambert_w)(FLOAT z) { FLOAT w; int i; /* Sanity check - function is only defined for z >= -1/e */ if(z + 1.0/M_E < -10*FLOAT_EPSILON) { fprintf(stderr,"Error - Lambert function called with argument z = %e.\n",z); exit(1); } else if(z < -1.0/M_E) /* Value of W(x) at x=-1/e is -1 */ return -1.0; /* If z is small, go with the first terms of the power expansion (if z smaller than cube root of epsilon, z^4 will be zero to machine precision). */ if(ABS(z) < CBRT(FLOAT_EPSILON)) return z - z*z + 1.5*z*z*z; /* Initial guess. */ if(z <= -0.3140862435046707) { /* Point where sqrt and Taylor polynomials match */ /* Near the branching point: first terms in eqn (4.22) */ w = SQRT(2.0*M_E*z + 2.0) - 1.0; } else if(z <= 1.149876485041417) { /* Point where Taylor and log expansion match */ /* Taylor series around origin */ w = z - z*z + 1.5*z*z*z; } else { /* Asymptotic expansion */ FLOAT lnz = LOG(z); w = lnz - LOG(lnz); } /* Find result through iteration */ for(i=0; i<10; i++){ FLOAT expmw, dw; expmw = EXP(-w); /* Halley's equation, (5.9) in Corless et al */ if( w != -1.0 ) dw = - (w - z*expmw) / ( w + 1.0 - (w + 2.0)/(2.0*w + 2.0)*(w - z*expmw) ); else dw = 0.0; w += dw; if(ABS(dw) < 10*FLOAT_EPSILON*(1.0 + ABS(w))) return w; } /* This should never happen! */ fprintf(stderr, "%s\n%s\n", "lambert_w: iteration limit reached", "Should never happen: execution aborted"); exit(1); } struct cheb_series_struct { double * c; /* coefficients */ int order; /* order of expansion */ double a; /* lower interval point */ double b; /* upper interval point */ int order_sp; /* effective single precision order */ }; typedef struct cheb_series_struct cheb_series; /* cheb_eval is defined in util.h */ libxc-3.0.0/src/gga_k_tflw.c0000664000175000017500000002177212706113517012611 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /* for a review on the values of lambda and gamma, please see EV Ludena and VV Karasiev, in "Reviews of Modern Quantum Chemistry: a Celebration of the Contributions of Robert G. Parr, edited by KD Sen (World Scientific, Singapore, 2002), p. 612. */ #define XC_GGA_K_TFVW 52 /* Thomas-Fermi plus von Weiszaecker correction */ #define XC_GGA_K_VW 500 /* von Weiszaecker functional */ #define XC_GGA_K_GE2 501 /* Second-order gradient expansion (l = 1/9) */ #define XC_GGA_K_GOLDEN 502 /* TF-lambda-vW form by Golden (l = 13/45) */ #define XC_GGA_K_YT65 503 /* TF-lambda-vW form by Yonei and Tomishima (l = 1/5) */ #define XC_GGA_K_BALTIN 504 /* TF-lambda-vW form by Baltin (l = 5/9) */ #define XC_GGA_K_LIEB 505 /* TF-lambda-vW form by Lieb (l = 0.185909191) */ #define XC_GGA_K_ABSP1 506 /* gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)] */ #define XC_GGA_K_ABSP2 507 /* gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)] */ #define XC_GGA_K_GR 508 /* gamma-TFvW form by Gazquez and Robles */ #define XC_GGA_K_LUDENA 509 /* gamma-TFvW form by Ludena */ #define XC_GGA_K_GP85 510 /* gamma-TFvW form by Ghosh and Parr */ typedef struct{ FLOAT gamma, lambda; } gga_k_tflw_params; static void gga_k_tflw_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_k_tflw_params)); /* This automatically sets gamma and lambda depending on the functional chosen. We put by default N = 1.0 */ XC(gga_k_tflw_set_params)(p, -1.0, -1.0, 1.0); } /* for automatically assigning lambda and gamma set them to -1 */ void XC(gga_k_tflw_set_params)(XC(func_type) *p, FLOAT gamma, FLOAT lambda, FLOAT N) { gga_k_tflw_params *params; assert(p != NULL && p->params != NULL); params = (gga_k_tflw_params *) (p->params); params->gamma = 1.0; if(gamma > 0.0){ params->gamma = gamma; }else if(N > 0.0){ switch(p->info->number){ case XC_GGA_K_TFVW: params->gamma = 1.0; break; case XC_GGA_K_VW: params->gamma = 0.0; break; case XC_GGA_K_ABSP1: /* Ref. 79 */ params->gamma = 1.0 - 1.412/CBRT(N); break; case XC_GGA_K_ABSP2: /* Ref. 79 */ params->gamma = 1.0 - 1.332/CBRT(N); break; case XC_GGA_K_GR: /* Ref. 80 */ params->gamma = (1.0 - 2.0/N)*(1.0 - 1.015/CBRT(N) + 0.150*CBRT(N*N)); break; case XC_GGA_K_LUDENA: /* Ref. 82 */ params->gamma = CBRT(6.0*M_PI)*M_PI*M_PI*(1.0 - 1.0/(N*N)); break; case XC_GGA_K_GP85: /* Ref. 86 */ params->gamma = CBRT(6.0*M_PI*M_PI)*M_PI*M_PI/4.0* (1.0 - 1.0/N)*(1.0 + 1.0/N + 6.0/(N*N)); break; } } params->lambda = 1.0; if(lambda > 0.0){ params->lambda = lambda; }else{ switch(p->info->number){ case XC_GGA_K_TFVW: params->lambda = 1.0; break; case XC_GGA_K_GE2: params->lambda = 1.0/9.0; break; case XC_GGA_K_GOLDEN: /* Ref. 33 */ params->lambda = 13.0/45.0; break; case XC_GGA_K_YT65: /* Ref. 57 */ params->lambda = 1.0/5.0; break; case XC_GGA_K_BALTIN: /* Ref. 66 */ params->lambda = 5.0/9.0; break; case XC_GGA_K_LIEB: /* Ref. 12 */ params->lambda = 0.185909191; /* 1/5.37897... */ break; } } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT lambda, gamma; assert(p->params != NULL); lambda = ((gga_k_tflw_params *) (p->params))->lambda; gamma = ((gga_k_tflw_params *) (p->params))->gamma; lambda /= 8.0; /* the von Weiszaecker coefficient */ *f = gamma + lambda*x*x/K_FACTOR_C; if(order < 1) return; *dfdx = 2.0*lambda*x/K_FACTOR_C; if(order < 2) return; *d2fdx2 = 2.0*lambda/K_FACTOR_C; } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_tfvw) = { XC_GGA_K_TFVW, XC_KINETIC, "Thomas-Fermi plus von Weiszaecker correction", XC_FAMILY_GGA, {&xc_ref_Weizsacker1935_431, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_vw) = { XC_GGA_K_VW, XC_KINETIC, "von Weiszaecker correction to Thomas-Fermi", XC_FAMILY_GGA, {&xc_ref_Weizsacker1935_431, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_ge2) = { XC_GGA_K_GE2, XC_KINETIC, "Second-order gradient expansion of the kinetic energy density", XC_FAMILY_GGA, {&xc_ref_Kompaneets1956_427, &xc_ref_Kirznits1957_115, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_golden) = { XC_GGA_K_GOLDEN, XC_KINETIC, "TF-lambda-vW form by Golden (l = 13/45)", XC_FAMILY_GGA, {&xc_ref_Golden1957_604, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_yt65) = { XC_GGA_K_YT65, XC_KINETIC, "TF-lambda-vW form by Yonei and Tomishima (l = 1/5)", XC_FAMILY_GGA, {&xc_ref_Yonei1965_1051, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_baltin) = { XC_GGA_K_BALTIN, XC_KINETIC, "TF-lambda-vW form by Baltin (l = 5/9)", XC_FAMILY_GGA, {&xc_ref_Baltin1972_1176, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_lieb) = { XC_GGA_K_LIEB, XC_KINETIC, "TF-lambda-vW form by Lieb (l = 0.185909191)", XC_FAMILY_GGA, {&xc_ref_Lieb1981_603, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_absp1) = { XC_GGA_K_ABSP1, XC_KINETIC, "gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]", XC_FAMILY_GGA, {&xc_ref_Acharya1980_6978, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_absp2) = { XC_GGA_K_ABSP2, XC_KINETIC, "gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]", XC_FAMILY_GGA, {&xc_ref_Acharya1980_6978, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_gr) = { XC_GGA_K_GR, XC_KINETIC, "gamma-TFvW form by Gazquez and Robles", XC_FAMILY_GGA, {&xc_ref_Gazquez1982_1467, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_ludena) = { XC_GGA_K_LUDENA, XC_KINETIC, "gamma-TFvW form by Ludena", XC_FAMILY_GGA, {&xc_ref_Ludena1986, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_gp85) = { XC_GGA_K_GP85, XC_KINETIC, "gamma-TFvW form by Ghosh and Parr", XC_FAMILY_GGA, {&xc_ref_Ghosh1985_3307, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/gga_x_ft97.c0000664000175000017500000000703612706113517012440 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_FT97_A 114 /* Filatov & Thiel 97 (version A) */ #define XC_GGA_X_FT97_B 115 /* Filatov & Thiel 97 (version B) */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT sigma, FLOAT *f, FLOAT *dfdx, FLOAT *vsigma, FLOAT *d2fdx2, FLOAT *v2sigma2, FLOAT *v2sigmax) { static const FLOAT beta0 = 0.002913644, beta1 = 0.0009474169, beta2 = 6255746.320201; /* beta2 = 2501.149^2 ?? (Eq. (16a) */ FLOAT x2, beta, dbetadsigma, d2betadsigma2; FLOAT f0, f1, f2, df2, d2f2, f3, df3, d2f3; FLOAT df3df2, d2f3df2, d2f3df2x; int func; switch(p->info->number){ case XC_GGA_X_FT97_B: func = 1; break; default: func = 0; /* XC_GGA_X_FT97_A */ } if(func==0){ beta = 0.00293; }else{ f1 = beta2 + sigma; beta = beta0 + beta1*sigma/f1; } x2 = x*x; f2 = beta*ASINH(x2); f3 = SQRT(1.0 + 9.0*x2*f2*f2); *f = 1.0 + beta/X_FACTOR_C*x2/f3; if(order < 1) return; f0 = SQRT(1.0 + x2*x2); df2 = beta*2.0*x/f0; df3 = 9.0*x*f2*(f2 + x*df2)/f3; dbetadsigma = (func == 0) ? 0.0 : beta1*beta2/(f1*f1); *dfdx = beta/X_FACTOR_C*x*(2.0*f3 - x*df3)/(f3*f3); df3df2 = 9.0*x2*f2/f3; *vsigma = dbetadsigma*x2/(f3*X_FACTOR_C)*(1.0 - f2*df3df2/f3); if(order < 2) return; d2f2 = beta*2.0*(1.0 - x2*x2)/(f0*f0*f0); d2f3 = 9.0*(x2*f3*df2*df2 + f2*f2*(f3 - x*df3) + x*f2*(df2*(4.0*f3 - x*df3) + x*f3*d2f2)) / (f3*f3); *d2fdx2 = beta/X_FACTOR_C*(2.0*(f3*f3 - 2.0*x*f3*df3 + x2*df3*df3) - x2*f3*d2f3)/(f3*f3*f3); d2betadsigma2 = (func == 0) ? 0.0 : -2.0*dbetadsigma/f1; d2f3df2 = 9.0*x2*(f3 - f2*df3df2)/(f3*f3); *v2sigma2 = d2betadsigma2*x2/(f3*X_FACTOR_C)*(1.0 - f2*df3df2/f3) - dbetadsigma*dbetadsigma*x2*f2/(f3*f3*X_FACTOR_C*beta)*(2.0*df3df2 - 2.0*df3df2*df3df2*f2/f3 + d2f3df2*f2); d2f3df2x = 9.0*x*(2*f2/f3 + x*(df2*f3 - f2*df3)/(f3*f3)); *v2sigmax = dbetadsigma*2.0*x/(f3*X_FACTOR_C)*(1.0 - f2*df3df2/f3) - dbetadsigma/X_FACTOR_C*x2/(f3*f3)*(df3 + (df2*f3 - 2.0*f2*df3)/f3*df3df2 + d2f3df2x*f2); } #define HEADER 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ft97_a) = { XC_GGA_X_FT97_A, XC_EXCHANGE, "Filatov & Thiel 97 (version A)", XC_FAMILY_GGA, {&xc_ref_Filatov1997_847, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_ft97_b) = { XC_GGA_X_FT97_B, XC_EXCHANGE, "Filatov & Thiel 97 (version B)", XC_FAMILY_GGA, {&xc_ref_Filatov1997_847, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/lda_c_vwn.c0000664000175000017500000003147412706113517012441 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ LDA parametrization of Vosko, Wilk & Nusair ************************************************************************/ #define XC_LDA_C_VWN 7 /* Vosko, Wilk, & Nusair (5) */ #define XC_LDA_C_VWN_RPA 8 /* Vosko, Wilk, & Nusair (RPA) */ #define XC_LDA_C_VWN_1 28 /* Vosko, Wilk, & Nusair (1) */ #define XC_LDA_C_VWN_2 29 /* Vosko, Wilk, & Nusair (2) */ #define XC_LDA_C_VWN_3 30 /* Vosko, Wilk, & Nusair (3) */ #define XC_LDA_C_VWN_4 31 /* Vosko, Wilk, & Nusair (4) */ /* some constants e_c^P e_c^F alpha_c */ typedef struct { FLOAT A[3]; /* e_c^P, e_c^F, alpha_c */ FLOAT b[3]; FLOAT c[3]; FLOAT x0[3]; FLOAT Q[3]; FLOAT fpp; } vwn_consts_type; /* These numbers are taken from the original reference, but divided by two to convert from Rydbergs to Hartrees */ static vwn_consts_type vwn_consts[2] = { /* VWN parametrization of the correlation energy */ { { 0.0310907, 0.01554535, 0.0 }, /* A */ { 3.72744, 7.06042, 1.13107 }, /* b */ {12.9352, 18.0578, 13.0045 }, /* c */ {-0.10498, -0.32500, -0.0047584}, /* x0 */ { 0.0, 0.0, 0.0 }, /* Q */ 0.0 /* fpp */ }, /* VWN RPA */ { { 0.0310907, 0.01554535, 0.0 }, /* A */ {13.0720, 20.1231, 1.06835 }, /* b */ {42.7198, 101.578, 11.4813 }, /* c */ {-0.409286, -0.743294, -0.228344 }, /* x0 */ { 0.0, 0.0, 0.0 }, /* Q */ 0.0 /* fpp */ } }; typedef struct{ int spin_interpolation; /* 0: VWN; 1: HL */ vwn_consts_type *X1, *X2; } lda_c_vwn_params; /* initialization */ static void init_vwn_constants(vwn_consts_type *X) { int i; X->A[2] = -1.0/(6.0*M_PI*M_PI); for(i=0; i<3; i++){ X->Q[i] = SQRT(4.0*X->c[i] - X->b[i]*X->b[i]); } X->fpp = 4.0/(9.0*(CBRT(2.0) - 1)); } static void lda_c_vwn_init(XC(func_type) *p) { lda_c_vwn_params *params; assert(p->params == NULL); p->params = malloc(sizeof(lda_c_vwn_params)); params = (lda_c_vwn_params *) (p->params); init_vwn_constants(&vwn_consts[0]); init_vwn_constants(&vwn_consts[1]); switch(p->info->number){ case XC_LDA_C_VWN: params->X1 = params->X2 = &vwn_consts[0]; params->spin_interpolation = 0; break; case XC_LDA_C_VWN_1: params->X1 = params->X2 = &vwn_consts[0]; params->spin_interpolation = 1; break; case XC_LDA_C_VWN_2: case XC_LDA_C_VWN_3: case XC_LDA_C_VWN_4: params->X1 = &vwn_consts[0]; params->X2 = &vwn_consts[1]; params->spin_interpolation = 0; break; case XC_LDA_C_VWN_RPA: params->X1 = params->X2 = &vwn_consts[1]; params->spin_interpolation = 1; break; default: fprintf(stderr, "Internal error in lda_vwn\n"); exit(1); break; } } void XC(lda_c_vwn_set_params)(XC(func_type) *p, int spin_interpolation) { lda_c_vwn_params *params; assert(p != NULL && p->params != NULL); params = (lda_c_vwn_params *) (p->params); params->spin_interpolation = spin_interpolation; } /* Eq. (4.4) of [1] */ static void ec_i(vwn_consts_type *X, int order, int i, FLOAT x, FLOAT *zk, FLOAT *dedrs, FLOAT *d2edrs2, FLOAT *d3edrs3) { FLOAT f1, f2, f3, fx, qx, xx0, t1, t2, t3, x2, x3, fx2, fx3; FLOAT drs, d2rs, d3rs; /* constants */ f1 = 2.0*X->b[i]/X->Q[i]; f2 = X->b[i]*X->x0[i]/(X->x0[i]*X->x0[i] + X->b[i]*X->x0[i] + X->c[i]); f3 = 2.0*(2.0*X->x0[i] + X->b[i])/X->Q[i]; /* a couple of handy functions */ fx = x*x + X->b[i]*x + X->c[i]; /* X(x) */ qx = ATAN(X->Q[i]/(2.0*x + X->b[i])); xx0 = x - X->x0[i]; *zk = X->A[i]*(LOG(x*x/fx) + (f1 - f2*f3)*qx - f2*LOG(xx0*xx0/fx)); if(order < 1) return; t1 = 2.0*x + X->b[i]; t2 = 2.0*X->c[i] + X->b[i]*x; t3 = t1*t1 + X->Q[i]*X->Q[i]; drs = X->A[i]; drs *= -2.0*f2/xx0 + (f2*t1 + t2/x)/fx - 2.0*X->Q[i]*(f1 - f2*f3)/t3; *dedrs = drs/(2.0*x); /* change of sqrt(rs) -> rs */ if(order < 2) return; x2 = x*x; x3 = x*x2; fx2 = fx*fx; d2rs = X->A[i]; d2rs *= -f2*t1*t1/fx2 - t1*t2/(x*fx2) + 2.0*f2/fx + X->b[i]/(x*fx) - t2/(x2*fx) + 8.0*(f1 - f2*f3)*X->Q[i]*t1/(t3*t3) + 2.0*f2/(xx0*xx0); *d2edrs2 = (d2rs*x - drs)/(4.0*x3); if(order < 3) return; fx3 = fx*fx2; d3rs = 2.0*X->A[i]; d3rs *= f2*t1*t1*t1/fx3 + t1*t1*t2/(x*fx3) - 3.0*f2*t1/fx2 - X->b[i]*t1/(x*fx2) -t2/(x*fx2) + t1*t2/(x2*fx2) - X->b[i]/(x2*fx) + t2/(x3*fx) + (f1 - f2*f3)*X->Q[i]/(t3*t3)*(-32.0*t1*t1/t3 + 8.0) - 2.0*f2/(xx0*xx0*xx0); *d3edrs3 = (d3rs*x2 - 3.0*d2rs*x + 3.0*drs)/(8.0*x3*x2); } /* the functional */ void XC(lda_c_vwn_func)(const XC(func_type) *p, XC(lda_work_t) *r) { lda_c_vwn_params *params; FLOAT ec1, ec2, ec3, ec4, ec5, vc1, vc2, vc3, vc4, vc5, fc1, fc2, fc3, fc4, fc5, kc1, kc2, kc3, kc4, kc5; FLOAT z3, z4, t1, dt1, d2t1, d3t1, t2, dt2, d2t2, d3t2, fz, dfz, d2fz, d3fz; FLOAT DMC, DRPA, dDMC, dDRPA, d2DMC, d2DRPA, d3DMC, d3DRPA, aux, daux, d2aux, d3aux; assert(p->params != NULL); params = (lda_c_vwn_params *) (p->params); ec_i(params->X1, r->order, 0, r->rs[0], &ec1, &vc1, &fc1, &kc1); if(p->nspin==XC_UNPOLARIZED) r->zk = ec1; else{ ec_i(params->X1, r->order, 1, r->rs[0], &ec2, &vc2, &fc2, &kc2); ec_i(params->X2, r->order, 2, r->rs[0], &ec3, &vc3, &fc3, &kc3); DMC = ec2 - ec1; fz = FZETA(r->zeta); if(params->spin_interpolation == 1){ t1 = 0.0; t2 = fz; }else{ z3 = POW(r->zeta, 3); z4 = z3*r->zeta; t1 = (fz/params->X1->fpp)*(1.0 - z4); t2 = fz*z4; } if(p->info->number == XC_LDA_C_VWN_2 || p->info->number == XC_LDA_C_VWN_3){ ec_i(&vwn_consts[1], r->order, 0, r->rs[0], &ec4, &vc4, &fc4, &kc4); ec_i(&vwn_consts[1], r->order, 1, r->rs[0], &ec5, &vc5, &fc5, &kc5); } if(p->info->number == XC_LDA_C_VWN_2){ DRPA = ec5 - ec4; r->zk = ec1 + ec3*t1 + DRPA*(t2 - fz) + DMC*fz; }else if(p->info->number == XC_LDA_C_VWN_3){ DRPA = ec5 - ec4; aux = DMC*ec3/DRPA; r->zk = ec1 + aux*t1 + DMC*t2; }else r->zk = ec1 + ec3*t1 + DMC*t2; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vc1; else{ dDMC = vc2 - vc1; dfz = DFZETA(r->zeta); if(params->spin_interpolation == 1){ dt1 = 0.0; dt2 = dfz; }else{ dt1 = dfz*(1.0 - z4) - 4.0*fz*z3; dt1 /= params->X1->fpp; dt2 = dfz*z4 + 4.0*fz*z3; } if(p->info->number == XC_LDA_C_VWN_2){ dDRPA = vc5 - vc4; r->dedrs = vc1 + vc3* t1 + dDRPA*( t2 - fz) + dDMC* fz; r->dedz = ec3*dt1 + DRPA*(dt2 - dfz) + DMC*dfz; }else if(p->info->number == XC_LDA_C_VWN_3){ dDRPA = vc5 - vc4; daux = (DMC*DRPA*vc3 + ec3*DRPA*dDMC - ec3*DMC*dDRPA)/(DRPA*DRPA); r->dedrs = vc1 + daux* t1 + dDMC*t2; r->dedz = aux*dt1 + DMC*dt2; }else{ r->dedrs = vc1 + vc3* t1 + dDMC* t2; r->dedz = ec3*dt1 + DMC*dt2; } } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fc1; else{ d2DMC = fc2 - fc1; d2fz = D2FZETA(r->zeta); if(params->spin_interpolation == 1){ d2t1 = 0.0; d2t2 = d2fz; }else{ d2t1 = d2fz*(1.0 - z4) - 8.0*dfz*z3 - 4.0*3.0*fz*r->zeta*r->zeta; d2t1 /= params->X1->fpp; d2t2 = d2fz*z4 + 8.0*dfz*z3 + 4.0*3.0*fz*r->zeta*r->zeta; } if(p->info->number == XC_LDA_C_VWN_2){ d2DRPA = fc5 - fc4; r->d2edrs2 = fc1 + fc3* t1 + d2DRPA*( t2 - fz) + d2DMC* fz; r->d2edrsz = vc3* dt1 + dDRPA*( dt2 - dfz) + dDMC* dfz; r->d2edz2 = ec3*d2t1 + DRPA*(d2t2 - d2fz) + DMC*d2fz; }else if(p->info->number == XC_LDA_C_VWN_3){ d2DRPA = fc5 - fc4; d2aux = (2.0*ec3*DMC*dDRPA*dDRPA + DRPA*DRPA*(2.0*vc3*dDMC + DMC*fc3 + ec3*d2DMC) - DRPA*(2.0*dDRPA*(DMC*vc3 + ec3*dDMC) + ec3*DMC*d2DRPA))/(DRPA*DRPA*DRPA); r->d2edrs2 = fc1 + d2aux* t1 + d2DMC* t2; r->d2edrsz = daux* dt1 + dDMC* dt2; r->d2edz2 = aux*d2t1 + DMC*d2t2; }else{ r->d2edrs2 = fc1 + fc3* t1 + d2DMC* t2; r->d2edrsz = vc3* dt1 + dDMC* dt2; r->d2edz2 = ec3*d2t1 + DMC*d2t2; } } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kc1; else{ d3DMC = kc2 - kc1; d3fz = D3FZETA(r->zeta); if(params->spin_interpolation == 1){ d3t1 = 0.0; d3t2 = d3fz; }else{ d3t1 = d3fz*(1.0 - z4) - 12.0*d2fz*z3 - 36.0*dfz*r->zeta*r->zeta - 24.0*fz*r->zeta; d3t1 /= params->X1->fpp; d3t2 = d3fz*z4 + 12.0*d2fz*z3 + 36.0*dfz*r->zeta*r->zeta + 24.0*fz*r->zeta; } if(p->info->number == XC_LDA_C_VWN_2){ d3DRPA = kc5 - kc4; r->d3edrs3 = kc1 + kc3* t1 + d3DRPA*( t2 - fz) + d3DMC* fz; r->d3edrs2z = fc3* dt1 + d2DRPA*( dt2 - dfz) + d2DMC* dfz; r->d3edrsz2 = vc3*d2t1 + dDRPA*(d2t2 - d2fz) + dDMC*d2fz; r->d3edz3 = ec3*d3t1 + DRPA*(d3t2 - d3fz) + DMC*d3fz; }else if(p->info->number == XC_LDA_C_VWN_3){ d3DRPA = kc5 - kc4; d3aux = (-6.0*ec3*DMC*dDRPA*dDRPA*dDRPA + 6.0*DRPA*dDRPA*(dDRPA*(DMC*vc3 + ec3*dDMC) + ec3*DMC*d2DRPA) + DRPA*DRPA*DRPA*(3.0*dDMC*fc3 + 3.0*vc3*d2DMC + DMC*kc3 + ec3*d3DMC) -DRPA*DRPA*(3.0*dDRPA*(2.0*vc3*dDMC + DMC*fc3 + ec3*d2DMC) + 3.0*d2DRPA*(DMC*vc3 + ec3*dDMC) + ec3*DMC*d3DRPA))/(DRPA*DRPA*DRPA*DRPA); r->d3edrs3 = kc1 + d3aux* t1 + d3DMC* t2; r->d3edrs2z = d2aux* dt1 + d2DMC* dt2; r->d3edrsz2 = daux*d2t1 + dDMC*d2t2; r->d3edz3 = aux*d3t1 + DMC*d3t2; }else{ r->d3edrs3 = kc1 + kc3* t1 + d3DMC* t2; r->d3edrs2z = fc3* dt1 + d2DMC* dt2; r->d3edrsz2 = vc3*d2t1 + dDMC*d2t2; r->d3edz3 = ec3*d3t1 + DMC*d3t2; } } } #define func XC(lda_c_vwn_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_vwn) = { XC_LDA_C_VWN, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN5)", XC_FAMILY_LDA, {&xc_ref_Vosko1980_1200, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_vwn_1) = { XC_LDA_C_VWN_1, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN1)", XC_FAMILY_LDA, {&xc_ref_Vosko1980_1200, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_vwn_2) = { XC_LDA_C_VWN_2, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN2)", XC_FAMILY_LDA, {&xc_ref_Vosko1980_1200, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_vwn_3) = { XC_LDA_C_VWN_3, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN3)", XC_FAMILY_LDA, {&xc_ref_Vosko1980_1200, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_vwn_4) = { XC_LDA_C_VWN_4, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN4)", XC_FAMILY_LDA, {&xc_ref_Vosko1980_1200, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_vwn_rpa) = { XC_LDA_C_VWN_RPA, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN5_RPA)", XC_FAMILY_LDA, {&xc_ref_Vosko1980_1200, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda, NULL, NULL }; libxc-3.0.0/src/hyb_gga_xc_lcy_blyp.c0000664000175000017500000000326712706113517014473 00000000000000/* Copyright (C) 2013 Rolf Wuerdemann, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_LCY_BLYP 468 /* BLYP with yukawa screening */ void XC(hyb_gga_xc_lcy_blyp_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_SFAT, XC_GGA_C_LYP}; static FLOAT funcs_coef[2]; FLOAT gamma = 0.75; funcs_coef[0] = 1.0; funcs_coef[1] = 1.0; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_sfat_set_params)(p->func_aux[0], XC_GGA_X_B88, gamma); p->cam_omega = gamma; p->cam_alpha = 1.0; p->cam_beta = -1.0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_lcy_blyp) = { XC_HYB_GGA_XC_LCY_BLYP, XC_EXCHANGE_CORRELATION, "LCY version of BLYP", XC_FAMILY_HYB_GGA, {&xc_ref_Akinaga2008_348, &xc_ref_Seth2013_2286, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_LCY | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_lcy_blyp_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/functionals.c0000664000175000017500000001320112706113517013016 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "xc.h" #include "funcs_key.c" extern XC(func_info_type) *XC(lda_known_funct)[], *XC(gga_known_funct)[], *XC(hyb_gga_known_funct)[], *XC(mgga_known_funct)[], *XC(hyb_mgga_known_funct)[]; /*------------------------------------------------------*/ int XC(functional_get_number)(const char *name) { int ii; int key=-1; const char *p; /* Does name begin with xc_? */ if(strncasecmp(name,"XC_",3) == 0) { p=name+3; } else { p=name; } for(ii=0;;ii++){ if(XC(functional_keys)[ii].number == -1) break; if(strcasecmp(XC(functional_keys)[ii].name, p) == 0) key=XC(functional_keys)[ii].number; } return key; } /*------------------------------------------------------*/ char *XC(functional_get_name)(const int number) { int ii; for(ii=0;;ii++){ if(XC(functional_keys)[ii].number == -1) return NULL; if(XC(functional_keys)[ii].number == number) /* return duplicated: caller has the responsibility to dealloc string */ return strdup(XC(functional_keys)[ii].name); } } /*------------------------------------------------------*/ int XC(family_from_id)(int id, int *family, int *number) { int ii; /* first let us check if it is an LDA */ for(ii=0; XC(lda_known_funct)[ii]!=NULL; ii++){ if(XC(lda_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_LDA; if(number != NULL) *number = ii; return XC_FAMILY_LDA; } } /* or is it a GGA? */ for(ii=0; XC(gga_known_funct)[ii]!=NULL; ii++){ if(XC(gga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_GGA; if(number != NULL) *number = ii; return XC_FAMILY_GGA; } } /* or is it a hybrid GGA? */ for(ii=0; XC(hyb_gga_known_funct)[ii]!=NULL; ii++){ if(XC(hyb_gga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_HYB_GGA; if(number != NULL) *number = ii; return XC_FAMILY_HYB_GGA; } } /* or is it a meta GGA? */ for(ii=0; XC(mgga_known_funct)[ii]!=NULL; ii++){ if(XC(mgga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_MGGA; if(number != NULL) *number = ii; return XC_FAMILY_MGGA; } } /* or is it a hybrid meta GGA? */ for(ii=0; XC(hyb_mgga_known_funct)[ii]!=NULL; ii++){ if(XC(hyb_mgga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_HYB_MGGA; if(number != NULL) *number = ii; return XC_FAMILY_HYB_MGGA; } } return XC_FAMILY_UNKNOWN; } /*------------------------------------------------------*/ XC(func_type) *XC(func_alloc)() { XC(func_type) *func; func = (XC(func_type) *) malloc (sizeof (XC(func_type))); return func; } /*------------------------------------------------------*/ int XC(func_init)(XC(func_type) *p, int functional, int nspin) { int number; assert(p != NULL); assert(nspin==XC_UNPOLARIZED || nspin==XC_POLARIZED); p->nspin = nspin; switch(XC(family_from_id)(functional, NULL, &number)){ case(XC_FAMILY_LDA): p->info = XC(lda_known_funct)[number]; return XC(lda_init)(p, p->info, nspin); case(XC_FAMILY_GGA): p->info = XC(gga_known_funct)[number]; return XC(gga_init)(p, p->info, nspin); case(XC_FAMILY_HYB_GGA): p->info = XC(hyb_gga_known_funct)[number]; return XC(gga_init)(p, p->info, nspin); case(XC_FAMILY_MGGA): p->info = XC(mgga_known_funct)[number]; return XC(mgga_init)(p, p->info, nspin); case(XC_FAMILY_HYB_MGGA): p->info = XC(hyb_mgga_known_funct)[number]; return XC(mgga_init)(p, p->info, nspin); default: return -2; /* family not found */ } } /*------------------------------------------------------*/ void XC(func_end)(XC(func_type) *p) { assert(p != NULL && p->info != NULL); switch(p->info->family){ case(XC_FAMILY_LDA): XC(lda_end)(p); break; case(XC_FAMILY_GGA): case(XC_FAMILY_HYB_GGA): XC(gga_end)(p); break; case(XC_FAMILY_MGGA): case(XC_FAMILY_HYB_MGGA): XC(mgga_end)(p); break; } p->info = NULL; } /*------------------------------------------------------*/ void XC(func_free)(XC(func_type) *p) { free(p); } /*------------------------------------------------------*/ const XC(func_info_type) *XC(func_get_info)(const XC(func_type) *p) { return p->info; } /* returns the mixing coefficient for the hybrid GGAs */ FLOAT XC(hyb_exx_coef)(const XC(func_type) *p) { assert(p!=NULL); return p->cam_alpha; } /* returns the CAM parameters for screened hybrids */ void XC(hyb_cam_coef)(const XC(func_type) *p, FLOAT *omega, FLOAT *alpha, FLOAT *beta) { assert(p!=NULL); *omega = p->cam_omega; *alpha = p->cam_alpha; *beta = p->cam_beta; } /* returns the NLC parameters */ void XC(nlc_coef)(const XC(func_type) *p, FLOAT *nlc_b, FLOAT *nlc_C) { assert(p!=NULL); *nlc_b = p->nlc_b; *nlc_C = p->nlc_C; } libxc-3.0.0/src/genwiki.c0000664000175000017500000000772312706113517012142 00000000000000/* Copyright (C) 2015 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "xc.h" #define FUNCMAX 2000 int compare(const void *f1, const void *f2) { /* Functional IDs are */ int i1=*(int *)f1; int i2=*(int *)f2; /* Get functional names */ char *n1=XC(functional_get_name)(i1); char *n2=XC(functional_get_name)(i2); int val=strcmp(n1,n2); free(n1); free(n2); return val; } void sort_funcs(int * list, int nfunc) { qsort(list,nfunc,sizeof(int),compare); } int main(void) { int func_id, error, i, ii; xc_func_type func; char *fname; /* Families to print out */ const int families[]={XC_FAMILY_LDA, XC_FAMILY_GGA, XC_FAMILY_HYB_GGA, XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA}; const char *famleg[]={"LDA","GGA","hybrid GGA","meta-GGA","hybrid meta-GGA"}; const int Nfam=sizeof(families)/sizeof(families[0]); int ifam; /* Types to print out */ const int types[]={XC_EXCHANGE, XC_CORRELATION, XC_EXCHANGE_CORRELATION, XC_KINETIC}; const char *typeleg[]={"exchange","correlation","exchange-correlation","kinetic"}; const int Ntype=sizeof(types)/sizeof(types[0]); int itype; /* List of functionals of current type and family */ int funclist[FUNCMAX]; int nfunc; /* Loop over families, and then types */ for(ifam=0;ifamfamily != families[ifam] || func.info->kind != types[itype]) { XC(func_end)(&func); continue; } /* Add to list */ funclist[nfunc++]=func_id; /* Free memory */ XC(func_end)(&func); } /* Sort list alphabetically */ sort_funcs(funclist,nfunc); /* Print list */ if(nfunc) { printf("\n===== %s %s =====\n",famleg[ifam],typeleg[itype]); for(ii=0;iiname); break; case(XC_LDA_C_PW): case(XC_LDA_C_PW_MOD): case(XC_LDA_C_OB_PW): printf("* '''[[lda_c_pw|%s]]''': %s\n",fname,func.info->name); break; default: printf("* '''%s''': %s\n",fname,func.info->name); } /* Print out references */ for(i=0; i<5; i++){ if(func.info->refs[i]==NULL) break; if(strlen(func.info->refs[i]->doi) > 0) printf("** [http://dx.doi.org/%s %s] (doi: %s)\n", func.info->refs[i]->doi, func.info->refs[i]->ref, func.info->refs[i]->doi); else printf("** %s\n", func.info->refs[i]->ref); } XC(func_end)(&func); free(fname); } } } } return 0; } libxc-3.0.0/src/gga_x_ityh.c0000664000175000017500000000655412706113517012630 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_ITYH 529 /* short-range recipe for exchange GGA functionals */ typedef struct{ int func_id; xc_gga_enhancement_t enhancement_factor; } gga_x_ityh_params; static void gga_x_ityh_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_ityh_params)); /* random functional, mainly intended for testing */ ((gga_x_ityh_params *) (p->params))->func_id = -1; XC(gga_x_ityh_set_params)(p, XC_GGA_X_B88, 0.2); } void XC(gga_x_ityh_set_params)(XC(func_type) *p, int func_id, FLOAT omega) { gga_x_ityh_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_ityh_params *) (p->params); p->cam_omega = omega; /* if func_id == -1 do nothing */ if(func_id != -1 && params->func_id == -1){ /* intialize stuff */ p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc(sizeof(XC(func_type) )); } if(func_id != -1 && params->func_id != func_id){ if(params->func_id != -1) XC(func_end) (p->func_aux[0]); params->func_id = func_id; XC(func_init) (p->func_aux[0], params->func_id, p->nspin); params->enhancement_factor = XC(get_gga_enhancement_factor)(func_id); } } #define HEADER 3 static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { gga_x_ityh_params *params; FLOAT e_f, e_dfdx, e_d2fdx2; FLOAT k_GGA, K_GGA, aa, f_aa, df_aa, d2f_aa, d3f_aa; FLOAT dk_GGAdr, dk_GGAdx, daadr, daadx; assert(p != NULL && p->params != NULL); params = (gga_x_ityh_params *) (p->params); /* call enhancement factor */ params->enhancement_factor(p->func_aux[0], order, x, &e_f, &e_dfdx, &e_d2fdx2, NULL); K_GGA = 2.0*X_FACTOR_C*e_f; k_GGA = SQRT(9.0*M_PI/K_GGA)*CBRT(ds); aa = p->cam_omega/(2.0*k_GGA); XC(lda_x_attenuation_function)(XC_RSF_ERF, order, aa, &f_aa, &df_aa, &d2f_aa, &d3f_aa); *f = e_f*f_aa; if(order < 1) return; dk_GGAdr = k_GGA/(3.0*ds); dk_GGAdx = -k_GGA*e_dfdx/(2.0*e_f); daadr = -aa*dk_GGAdr/k_GGA; daadx = -aa*dk_GGAdx/k_GGA; *dfdx = e_dfdx*f_aa + e_f*df_aa*daadx; *lvrho = e_f*df_aa*daadr; } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ityh) = { XC_GGA_X_ITYH, XC_EXCHANGE, "Short-range recipe for exchange GGA functionals", XC_FAMILY_GGA, {&xc_ref_Iikura2001_3540, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ityh_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/bessel.c0000664000175000017500000002220512706113517011752 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" static FLOAT bi0_data[12] = { -.07660547252839144951, 1.92733795399380827000, .22826445869203013390, .01304891466707290428, .00043442709008164874, .00000942265768600193, .00000014340062895106, .00000000161384906966, .00000000001396650044, .00000000000009579451, .00000000000000053339, .00000000000000000245 }; static FLOAT ai0_data[21] = { .07575994494023796, .00759138081082334, .00041531313389237, .00001070076463439, -.00000790117997921, -.00000078261435014, .00000027838499429, .00000000825247260, -.00000001204463945, .00000000155964859, .00000000022925563, -.00000000011916228, .00000000001757854, .00000000000112822, -.00000000000114684, .00000000000027155, -.00000000000002415, -.00000000000000608, .00000000000000314, -.00000000000000071, .00000000000000007 }; static FLOAT ai02_data[22] = { .05449041101410882, .00336911647825569, .00006889758346918, .00000289137052082, .00000020489185893, .00000002266668991, .00000000339623203, .00000000049406022, .00000000001188914, -.00000000003149915, -.00000000001321580, -.00000000000179419, .00000000000071801, .00000000000038529, .00000000000001539, -.00000000000004151, -.00000000000000954, .00000000000000382, .00000000000000176, -.00000000000000034, -.00000000000000027, .00000000000000003 }; /* Compute the exponentially scaled modified (hyperbolic) Bessel function of the first kind of order zero. based on the SLATEC routine by W. Fullerton */ FLOAT XC(bessel_I0_scaled)(const FLOAT x) { FLOAT y = ABS(x), r = 0.0; if(y < 2.0*SQRT_FLOAT_EPSILON) r = 1.0 - y; else if(y <= 3.0) r = EXP(-y)*(2.75 + XC(cheb_eval)(y*y/4.5-1.0, bi0_data, 12)); else if(y <= 8.0) r = (.375 + XC(cheb_eval)((48.0/y - 11.0)/5.0, ai0_data, 21))/SQRT(y); else r = (.375 + XC(cheb_eval)(16.0/y - 1.0, ai02_data, 22))/SQRT(y); return r; } /* Compute the hyperbolic Bessel function of the first kind of order zero. based on the SLATEC routine by W. Fullerton */ FLOAT XC(bessel_I0)(const FLOAT x) { FLOAT y = ABS(x), r = 0.0; if(y < 2.0*SQRT_FLOAT_EPSILON) r = 1.0; else if(y <= 3.0) r = 2.75 + XC(cheb_eval)(y*y/4.5 - 1.0, bi0_data, 12); else if(y < LOG_FLOAT_MAX - 1.0) r = EXP(y) * XC(bessel_I0_scaled)(x); else fprintf(stderr, "Overflow in bessel_I0\n"); return r; } static FLOAT bi1_data[11] = { -0.001971713261099859, 0.407348876675464810, 0.034838994299959456, 0.001545394556300123, 0.000041888521098377, 0.000000764902676483, 0.000000010042493924, 0.000000000099322077, 0.000000000000766380, 0.000000000000004741, 0.000000000000000024 }; static FLOAT ai1_data[21] = { -0.02846744181881479, -0.01922953231443221, -0.00061151858579437, -0.00002069971253350, 0.00000858561914581, 0.00000104949824671, -0.00000029183389184, -0.00000001559378146, 0.00000001318012367, -0.00000000144842341, -0.00000000029085122, 0.00000000012663889, -0.00000000001664947, -0.00000000000166665, 0.00000000000124260, -0.00000000000027315, 0.00000000000002023, 0.00000000000000730, -0.00000000000000333, 0.00000000000000071, -0.00000000000000006 }; static FLOAT ai12_data[22] = { 0.02857623501828014, -0.00976109749136147, -0.00011058893876263, -0.00000388256480887, -0.00000025122362377, -0.00000002631468847, -0.00000000383538039, -0.00000000055897433, -0.00000000001897495, 0.00000000003252602, 0.00000000001412580, 0.00000000000203564, -0.00000000000071985, -0.00000000000040836, -0.00000000000002101, 0.00000000000004273, 0.00000000000001041, -0.00000000000000382, -0.00000000000000186, 0.00000000000000033, 0.00000000000000028, -0.00000000000000003 }; FLOAT XC(bessel_I1_scaled)(const FLOAT x) { const FLOAT xmin = 2.0 * FLOAT_MIN; const FLOAT x_small = 2.0 * M_SQRT2 * SQRT_FLOAT_EPSILON; const FLOAT y = ABS(x); FLOAT r = 0.0; if(y == 0.0) r = 0.0; else if(y < xmin) fprintf(stderr, "Underflow error in bessel_I1_scaled\n"); else if(y < x_small) r = 0.5*x*EXP(-y); else if(y <= 3.0) r = x*EXP(-y)*(0.875 + XC(cheb_eval)(y*y/4.5 - 1.0, bi1_data, 11)); else{ if(y <= 8.0) r = (0.375 + XC(cheb_eval)((48.0/y - 11.0)/5.0, ai1_data, 21))/SQRT(y); else r = (0.375 + XC(cheb_eval)(16.0/y - 1.0, ai12_data, 22))/SQRT(y); r *= (x > 0.0 ? 1.0 : -1.0); } return r; } FLOAT XC(bessel_I1)(const FLOAT x) { const FLOAT xmin = 2.0 * FLOAT_MIN; const FLOAT x_small = 2.0 * M_SQRT2 * SQRT_FLOAT_EPSILON; const FLOAT y = ABS(x); FLOAT r = 0.0; if(y == 0.0) r = 0.0; else if(y < xmin) fprintf(stderr, "Underflow error in bessel_I1\n"); else if(y < x_small) r = 0.5*x; else if(y <= 3.0) r = x*(0.875 + XC(cheb_eval)(y*y/4.5 - 1.0, bi1_data, 11)); else r = EXP(x)*XC(bessel_I1_scaled(x)); return r; } static FLOAT bk0_data[11] = { -0.03532739323390276872, 0.3442898999246284869, 0.03597993651536150163, 0.00126461541144692592, 0.00002286212103119451, 0.00000025347910790261, 0.00000000190451637722, 0.00000000001034969525, 0.00000000000004259816, 0.00000000000000013744, 0.00000000000000000035 }; static FLOAT ak0_data[17] = { -0.07643947903327941, -0.02235652605699819, 0.00077341811546938, -0.00004281006688886, 0.00000308170017386, -0.00000026393672220, 0.00000002563713036, -0.00000000274270554, 0.00000000031694296, -0.00000000003902353, 0.00000000000506804, -0.00000000000068895, 0.00000000000009744, -0.00000000000001427, 0.00000000000000215, -0.00000000000000033, 0.00000000000000005 }; static FLOAT ak02_data[14] = { -0.01201869826307592, -0.00917485269102569, 0.00014445509317750, -0.00000401361417543, 0.00000015678318108, -0.00000000777011043, 0.00000000046111825, -0.00000000003158592, 0.00000000000243501, -0.00000000000020743, 0.00000000000001925, -0.00000000000000192, 0.00000000000000020, -0.00000000000000002 }; FLOAT XC(bessel_K0_scaled)(const FLOAT x) { FLOAT r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K0_scaled\n"); else if(x <= 2.0) r = EXP(x)*(-LOG(0.5*x)*XC(bessel_I0)(x) - 0.25 + XC(cheb_eval)(0.5*x*x - 1.0, bk0_data, 11)); else if(x <= 8.0) r = (1.25 + XC(cheb_eval)((16.0/x - 5.0)/3.0, ak0_data, 17))/SQRT(x); else r = (1.25 + XC(cheb_eval)(16.0/x - 1.0, ak02_data, 14))/SQRT(x); return r; } FLOAT XC(bessel_K0)(const FLOAT x) { FLOAT r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K0\n"); else if(x <= 2.0) r = -LOG(0.5*x)*XC(bessel_I0)(x) - 0.25 + XC(cheb_eval)(0.5*x*x - 1.0, bk0_data, 11); else r = EXP(-x)*XC(bessel_K0_scaled)(x); return r; } static FLOAT bk1_data[11] = { 0.0253002273389477705, -0.3531559607765448760, -0.1226111808226571480, -0.0069757238596398643, -0.0001730288957513052, -0.0000024334061415659, -0.0000000221338763073, -0.0000000001411488392, -0.0000000000006666901, -0.0000000000000024274, -0.0000000000000000070 }; static FLOAT ak1_data[17] = { 0.27443134069738830, 0.07571989953199368, -0.00144105155647540, 0.00006650116955125, -0.00000436998470952, 0.00000035402774997, -0.00000003311163779, 0.00000000344597758, -0.00000000038989323, 0.00000000004720819, -0.00000000000604783, 0.00000000000081284, -0.00000000000011386, 0.00000000000001654, -0.00000000000000248, 0.00000000000000038, -0.00000000000000006 }; static FLOAT ak12_data[14] = { 0.06379308343739001, 0.02832887813049721, -0.00024753706739052, 0.00000577197245160, -0.00000020689392195, 0.00000000973998344, -0.00000000055853361, 0.00000000003732996, -0.00000000000282505, 0.00000000000023720, -0.00000000000002176, 0.00000000000000215, -0.00000000000000022, 0.00000000000000002 }; FLOAT XC(bessel_K1_scaled)(const FLOAT x) { FLOAT r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K1_scaled\n"); else if(x <= 2.0) r = EXP(x)*(LOG(0.5*x)*XC(bessel_I1)(x) + (0.75 + XC(cheb_eval)(.5*x*x - 1.0, bk1_data, 11))/x); else if(x <= 8.0) r = (1.25 + XC(cheb_eval)((16.0/x - 5.0)/3.0, ak1_data, 17))/SQRT(x); else r = (1.25 + XC(cheb_eval)(16.0/x - 1.0, ak12_data, 14))/SQRT(x); return r; } FLOAT XC(bessel_K1)(const FLOAT x) { FLOAT r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K1\n"); else if(x<2.0*FLOAT_MIN) fprintf(stderr, "Overflow error in bessel_K1\n"); else if(x <= 2.0) r = LOG(0.5*x)*XC(bessel_I1)(x) + (0.75 + XC(cheb_eval)(0.5*x*x - 1.0, bk1_data, 11))/x; else r = EXP(-x)*XC(bessel_K1_scaled)(x); return r; } libxc-3.0.0/src/version.c0000664000175000017500000000213112706113517012156 00000000000000/* Copyright (C) 2012 M.A.L. Marques, M. Oliveira This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "xc.h" #include "config.h" const char * libxc_version = PACKAGE_VERSION; void XC(version)(int *major, int *minor, int *micro) { *major = -1; *minor = -1; *micro = -1; sscanf(libxc_version,"%d.%d.%d",major,minor,micro); } const char *XC(version_string)() { return libxc_version; } libxc-3.0.0/src/mgga_x_tpss.c0000664000175000017500000002445412706113517013020 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Implements Perdew, Tao, Staroverov & Scuseria meta-Generalized Gradient Approximation. Exchange part ************************************************************************/ #define XC_MGGA_X_TPSS 202 /* Perdew, Tao, Staroverov & Scuseria exchange */ #define XC_MGGA_X_MODTPSS 245 /* Modified Perdew, Tao, Staroverov & Scuseria exchange */ #define XC_MGGA_X_REVTPSS 212 /* revised Perdew, Tao, Staroverov & Scuseria exchange */ #define XC_MGGA_X_BLOC 244 /* functional with balanced localization */ typedef struct{ int func; FLOAT b, c, e, kappa, mu; } mgga_x_tpss_params; static void mgga_x_tpss_init(XC(func_type) *p) { mgga_x_tpss_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_x_tpss_params)); params = (mgga_x_tpss_params *)p->params; switch(p->info->number){ case XC_MGGA_X_TPSS: params->func = p->func = 0; XC(mgga_x_tpss_set_params)(p, 0.40, 1.59096, 1.537, 0.804, 0.21951); break; case XC_MGGA_X_MODTPSS: params->func = p->func = 0; /* this has exactly the same form as TPSS */ XC(mgga_x_tpss_set_params)(p, 0.40, 1.38496, 1.37, 0.804, 0.252); break; case XC_MGGA_X_REVTPSS: params->func = p->func = 1; XC(mgga_x_tpss_set_params)(p, 0.40, 2.35203946, 2.16769874, 0.804, 0.14); break; case XC_MGGA_X_BLOC: params->func = p->func = 2; XC(mgga_x_tpss_set_params)(p, 0.40, 1.59096, 1.537, 0.804, 0.21951); break; default: fprintf(stderr, "Internal error in mgga_x_tpss\n"); exit(1); } } void XC(mgga_x_tpss_set_params)(XC(func_type) *p, FLOAT b, FLOAT c, FLOAT e, FLOAT kappa, FLOAT mu) { mgga_x_tpss_params *params; assert(p != NULL && p->params != NULL); params = (mgga_x_tpss_params *) (p->params); params->b = b; params->c = c; params->e = e; params->kappa = kappa; params->mu = mu; } /* This is Equation (7) from the paper and its derivatives */ static void x_tpss_7(mgga_x_tpss_params *params, int order, FLOAT p, FLOAT z, FLOAT *qb, FLOAT *dqbdp, FLOAT *dqbdz, FLOAT *d2qbdp2, FLOAT *d2qbdpz, FLOAT *d2qbdz2) { FLOAT a1, a2, a2_3, a2_5, h1, h2; FLOAT alpha, dalphadp, dalphadz, dqbdalpha; FLOAT d2alphadpz, d2alphadz2, dqb2dalpha2; /* Eq. (8) */ a1 = (1.0 - z)/z; h1 = 5.0/3.0; alpha = h1*a1*p; /* Eq. (7) */ a2 = SQRT(1.0 + params->b*alpha*(alpha - 1.0)); h2 = 9.0/20.0; *qb = h2*(alpha - 1.0)/a2 + 2.0*p/3.0; if(order < 1) return; /* And now the derivatives */ /* Eq. (8) */ dalphadp = h1*a1; dalphadz = -h1*p/(z*z); a2_3 = a2*a2*a2; dqbdalpha = h2*(1.0 + 0.5*params->b*(alpha - 1.0))/a2_3; *dqbdp = dqbdalpha*dalphadp + 2.0/3.0; *dqbdz = dqbdalpha*dalphadz; if(order < 2) return; /* Eq. (8) */ d2alphadpz = -h1/(z*z); d2alphadz2 = -2.0*dalphadz/z; a2_5 = a2*a2*a2_3; dqb2dalpha2 = -h2*params->b/(4.0*a2_5)* (-8.0 + 3.0*params->b + 12.0*alpha - 7.0*alpha*params->b + 4*alpha*alpha*params->b); *d2qbdp2 = dqb2dalpha2*dalphadp*dalphadp; *d2qbdpz = dqb2dalpha2*dalphadp*dalphadz + dqbdalpha*d2alphadpz; *d2qbdz2 = dqb2dalpha2*dalphadz*dalphadz + dqbdalpha*d2alphadz2; } /* Equation (10) in all its glory */ static void x_tpss_10(mgga_x_tpss_params *params, int order, FLOAT p, FLOAT z, FLOAT *x, FLOAT *dxdp, FLOAT *dxdz, FLOAT *d2xdp2, FLOAT *d2xdpz, FLOAT *d2xdz2) { static FLOAT BLOC_a = 4.0, BLOC_b = -3.3; FLOAT x1, dxdp1, dxdz1, d2xdp1, d2xdpz1, d2xdz1, zlogz, ff, dff, zff; FLOAT aux1, aux2, z2, p2; FLOAT qb, dqbdp, dqbdz, d2qbdp2, d2qbdpz, d2qbdz2; FLOAT a1, a1_2, a2, a3, h3, a4, a5, a6, d1, d1_2; /* Equation 7 */ dqbdp = dqbdz = 0.0; x_tpss_7(params, order, p, z, &qb, &dqbdp, &dqbdz, &d2qbdp2, &d2qbdpz, &d2qbdz2); z2 = z*z; p2 = p*p; aux1 = 10.0/81.0; aux2 = 9.0/25.0; /* first we handle the numerator */ x1 = 0.0; a1 = 1.0 + z2; /* first term */ a1_2 = a1*a1; switch(params->func){ case 0: /* TPSS */ ff = 2.0; break; case 1: /* revTPSS */ ff = 3.0; break; case 2: /* BLOC */ ff = BLOC_a + BLOC_b * z; break; } zff = POW(z, ff); x1 += (aux1 + params->c*zff/a1_2)*p; a2 = 146.0/2025.0; /* second term */ x1 += a2*qb*qb; a3 = SQRT(0.5*(aux2*z2 + p2)); /* third term */ h3 = -73.0/405; x1 += h3*qb*a3; a4 = aux1*aux1/params->kappa; /* fourth term */ x1 += a4*p2; a5 = 2.0*SQRT(params->e)*aux1*aux2; /* fifth term */ x1 += a5*z2; a6 = params->e*params->mu; /* sixth term */ x1 += a6*p*p2; d1 = 1.0 + SQRT(params->e)*p; /* denominator */ d1_2 = d1*d1; *x = x1/d1_2; if(order < 1) return; /* the derivatives */ dxdp1 = dxdz1 = 0.0; dff = (params->func != 2) ? 0.0 : BLOC_b; zlogz = z*LOG(z)*dff; dxdp1 += aux1 + params->c*zff/a1_2; /* first term */ dxdz1 += params->c*p*zff*(zlogz*a1 + a1*ff - 4.0*z2)/(z*a1*a1_2); dxdp1 += 2.0*a2*qb*dqbdp; /* second term */ dxdz1 += 2.0*a2*qb*dqbdz; dxdp1 += h3*(a3*dqbdp + 0.5*qb*p/a3); /* third term */ dxdz1 += h3*(a3*dqbdz + 0.5*qb*aux2*z/a3); dxdp1 += a4*2.0*p; /* fourth term */ dxdz1 += a5*2.0*z; /* fifth term */ dxdp1 += a6*3.0*p2; /* sixth term */ *dxdp = (dxdp1*d1 - 2.0*SQRT(params->e)*x1)/(d1*d1_2); /* denominator */ *dxdz = dxdz1/d1_2; if(order < 2) return; d2xdp1 = d2xdz1 = d2xdpz1 = 0.0; d2xdpz1+= params->c*zff*(zlogz*a1 + a1*ff - 4.0*z2)/(z*a1*a1_2); d2xdz1 += params->c*p*zff/(a1_2*a1_2) * (24.0*z2 - 4.0*a1*(2.0*zlogz + 2.0*ff + 1.0) + a1_2/z2 * (2.0*dff*z - ff + (zlogz + ff)*(zlogz + ff))); d2xdp1 += 2.0*a2*(dqbdp*dqbdp + qb*d2qbdp2); /* second term */ d2xdpz1+= 2.0*a2*(dqbdp*dqbdz + qb*d2qbdpz); d2xdz1 += 2.0*a2*(dqbdz*dqbdz + qb*d2qbdz2); /* third term */ d2xdp1 += h3*( aux2*z2*qb + (p2 + aux2*z2)*(2.0*p*dqbdp + (p2 + aux2*z2)*d2qbdp2))/(4.0*a3*a3*a3); d2xdpz1+= h3*(-aux2*p*z*qb + (p2 + aux2*z2)*(aux2*z*dqbdp + p*dqbdz + (p2 + aux2*z2)*d2qbdpz))/(4.0*a3*a3*a3); d2xdz1 += h3*( aux2*p2*qb + (p2 + aux2*z2)*(2.0*aux2*z*dqbdz + (p2 + aux2*z2)*d2qbdz2))/(4.0*a3*a3*a3); d2xdp1 += a4*2.0; /* fourth term */ d2xdz1 += a5*2.0; /* fifth term */ d2xdp1 += a6*6.0*p; /* sixth term */ *d2xdp2 = (6.0*params->e*x1 + d1*(-4.0*SQRT(params->e)*dxdp1 + d1*d2xdp1))/(d1_2*d1_2); *d2xdpz = (d2xdpz1*d1 - 2.0*SQRT(params->e)*dxdz1)/(d1*d1_2); *d2xdz2 = d2xdz1/d1_2; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT ss, pp, xx, a1, a1_2, zz; FLOAT dxxdp, dxxdz, d2xxdp2, d2xxdpz, d2xxdz2; FLOAT dpdx, dzdx, dzdt, d2pdx2, d2zdx2, d2zdxt, d2zdt2; mgga_x_tpss_params *params; params = (mgga_x_tpss_params *)pt->params; ss = X2S*r->x; pp = ss*ss; zz = r->x*r->x/(8.0*r->t); /* Eq. 10 */ x_tpss_10(params, r->order, pp, zz, &xx, &dxxdp, &dxxdz, &d2xxdp2, &d2xxdpz, &d2xxdz2); /* Eq. (5) */ a1 = params->kappa/(params->kappa + xx); a1_2 = a1*a1; r->f = 1.0 + params->kappa*(1.0 - a1); if(r->order < 1) return; dpdx = 2.0*ss*X2S; dzdx = r->x/(4.0*r->t); dzdt = -zz/r->t; r->dfdx = a1_2*(dxxdp*dpdx + dxxdz*dzdx); r->dfdt = a1_2*dxxdz*dzdt; r->dfdu = 0.0; if(r->order < 2) return; d2pdx2 = 2.0*X2S*X2S; d2zdx2 = 1.0/(4.0*r->t); d2zdxt = -dzdx/r->t; d2zdt2 = -2.0*dzdt/r->t; r->d2fdx2 = -2.0*(r->dfdx)*(r->dfdx)/(params->kappa*a1) + a1_2*(d2xxdp2*dpdx*dpdx + 2.0*d2xxdpz*dpdx*dzdx + dxxdp*d2pdx2 + d2xxdz2*dzdx*dzdx + dxxdz*d2zdx2); r->d2fdt2 = -2.0*(r->dfdt)*(r->dfdt)/(params->kappa*a1) + a1_2*(d2xxdz2*dzdt*dzdt + dxxdz*d2zdt2); r->d2fdxt = -2.0*a1*(r->dfdx)*dxxdz*dzdt/params->kappa + a1_2*(d2xxdpz*dpdx*dzdt + d2xxdz2*dzdx*dzdt + dxxdz*d2zdxt); } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_tpss) = { XC_MGGA_X_TPSS, XC_EXCHANGE, "Tao, Perdew, Staroverov & Scuseria", XC_FAMILY_MGGA, {&xc_ref_Tao2003_146401, &xc_ref_Perdew2004_6898, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_tpss_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_modtpss) = { XC_MGGA_X_MODTPSS, XC_EXCHANGE, "Modified Tao, Perdew, Staroverov & Scuseria", XC_FAMILY_MGGA, {&xc_ref_Perdew2007_042506, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_tpss_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_revtpss) = { XC_MGGA_X_REVTPSS, XC_EXCHANGE, "revised Tao, Perdew, Staroverov & Scuseria", XC_FAMILY_MGGA, {&xc_ref_Perdew2009_026403, &xc_ref_Perdew2009_026403_err, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_tpss_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_bloc) = { XC_MGGA_X_BLOC, XC_EXCHANGE, "functional with balanced localization", XC_FAMILY_MGGA, {&xc_ref_Constantin2013_2256, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_tpss_init, NULL, NULL, NULL, work_mgga_x, }; libxc-3.0.0/src/mgga_c_pkzb.c0000664000175000017500000002605412706113517012746 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_TPSS 231 /* Perdew, Tao, Staroverov & Scuseria correlation */ #define XC_MGGA_C_PKZB 239 /* Perdew, Kurth, Zupan, and Blaha */ #define XC_MGGA_C_REVTPSS 241 /* revised TPSS correlation */ #define XC_MGGA_C_TPSSLOC 247 /* Semilocal dynamical correlation */ typedef struct{ FLOAT C0_c[4]; FLOAT d, beta; } mgga_c_pkzb_params; static void mgga_c_pkzb_init(XC(func_type) *p) { assert(p != NULL && p->params == NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->params = malloc(sizeof(mgga_c_pkzb_params)); switch(p->info->number){ case XC_MGGA_C_PKZB: case XC_MGGA_C_TPSS: XC(func_init)(p->func_aux[0], XC_GGA_C_PBE, XC_POLARIZED); XC(mgga_c_pkzb_set_params)(p, 0.06672455060314922, 2.8, 0.53, 0.87, 0.50, 2.26); break; case XC_MGGA_C_REVTPSS: XC(func_init)(p->func_aux[0], XC_GGA_C_REGTPSS, XC_POLARIZED); XC(mgga_c_pkzb_set_params)(p, 0.06672455060314922, 2.8, 0.59, 0.9269, 0.6225, 2.1540); break; case XC_MGGA_C_TPSSLOC: XC(func_init)(p->func_aux[0], XC_GGA_C_PBELOC, XC_POLARIZED); XC(mgga_c_pkzb_set_params)(p, 0.06672455060314922, 4.5, 0.35, 0.87, 0.50, 2.26); break; default: fprintf(stderr, "Internal error in mgga_c_tpss\n"); exit(1); } } void XC(mgga_c_pkzb_set_params)(XC(func_type) *p, FLOAT beta, FLOAT d, FLOAT C0_0, FLOAT C0_1, FLOAT C0_2, FLOAT C0_3) { mgga_c_pkzb_params *params; assert(p != NULL && p->params != NULL); params = (mgga_c_pkzb_params *) (p->params); params->beta = beta; params->d = d; params->C0_c[0] = C0_0; params->C0_c[1] = C0_1; params->C0_c[2] = C0_2; params->C0_c[3] = C0_3; XC(gga_c_pbe_set_params) (p->func_aux[0], beta); } static void tpss_eq_13_14(const FLOAT *C0_c, FLOAT zeta, FLOAT csi2, int order, FLOAT *C, FLOAT *dCdzeta, FLOAT *dCdcsi2) { FLOAT fz, C0, dC0dz, dfzdz, aa, a4; FLOAT z2=zeta*zeta; if(zeta >= 1.0 || zeta <= -1.0){ *C = 0.0; if(order > 0) *dCdcsi2 = *dCdzeta = 0.0; return; } /* Equation (13) */ C0 = C0_c[0] + z2*(C0_c[1] + z2*(C0_c[2] + z2*C0_c[3])); fz = 0.5*(POW(1.0 + zeta, -4.0/3.0) + POW(1.0 - zeta, -4.0/3.0)); /* Equation (14) */ aa = 1.0 + csi2*fz; a4 = POW(aa, 4); *C = C0 / a4; if(order > 0){ /* Equation (13) */ dC0dz = zeta*(2.0*C0_c[1] + z2*(4.0*C0_c[2] + z2*6.0*C0_c[3])); dfzdz = 0.5*(POW(1.0 + zeta, -7.0/3.0) - POW(1.0 - zeta, -7.0/3.0))*(-4.0/3.0); /* Equation (14) */ *dCdcsi2 = -4.0*C0*fz/(aa*a4); *dCdzeta = (dC0dz*aa - C0*4.0*csi2*dfzdz)/(aa*a4); } } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static const FLOAT tmin = 0.5e-10; XC(gga_work_c_t) PBE[3]; mgga_c_pkzb_params *params; FLOAT opz, omz, opz13, omz13, opz23, omz23, taut, xtot, dd, dd2, ddt, ddt2; FLOAT C, dCdz, dCdxt, dCdxs[2]; FLOAT dtautdz, dtautdts[2], dxtotdz, dxtotdxt, dxtotdxs[2]; FLOAT ddddz, ddddxt, ddddxs[2], ddddts[2], dddtdz, dddtdxt, dddtdxs[2], dddtdts[2]; int is, is_tpss; assert(pt!=NULL && pt->params != NULL); params = (mgga_c_pkzb_params *)pt->params; /* first we get the parallel and perpendicular PBE */ is_tpss = (pt->info->number == XC_MGGA_C_TPSS || pt->info->number == XC_MGGA_C_REVTPSS) ? 1 : 0; XC(pbe_c_stoll) (pt->func_aux[0], is_tpss, r, PBE); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); omz13 = CBRT(omz); opz23 = opz13*opz13; omz23 = omz13*omz13; /* get value of C */ if(is_tpss){ FLOAT z2, cnst, aux, csi2; FLOAT dCdcsi2,dauxdz, dcsi2dz, dcsi2dxt, dcsi2dxs[2]; z2 = r->zeta*r->zeta; cnst = 2.0*CBRT(3.0*M_PI*M_PI); aux = -r->xt*r->xt + (r->xs[0]*r->xs[0]*opz*opz23 + r->xs[1]*r->xs[1]*omz*omz23)/(2.0*M_CBRT2*M_CBRT2); csi2 = (1.0 - z2)*aux/(cnst*cnst); tpss_eq_13_14(params->C0_c, r->zeta, csi2, r->order, &C, &dCdz, &dCdcsi2); if(r->order >= 1){ dauxdz = 5.0*(r->xs[0]*r->xs[0]*opz23 - r->xs[1]*r->xs[1]*omz23)/(6.0*M_CBRT2*M_CBRT2); dcsi2dz = (-2.0*r->zeta*aux + (1.0 - z2)*dauxdz)/(cnst*cnst); dcsi2dxt = -2.0*(1.0 - z2)*r->xt/(cnst*cnst); dcsi2dxs[0] = (1.0 - z2)*r->xs[0]*opz*opz23/(cnst*cnst*M_CBRT2*M_CBRT2); dcsi2dxs[1] = (1.0 - z2)*r->xs[1]*omz*omz23/(cnst*cnst*M_CBRT2*M_CBRT2); dCdz += dCdcsi2*dcsi2dz; dCdxt = dCdcsi2*dcsi2dxt; dCdxs[0] = dCdcsi2*dcsi2dxs[0]; dCdxs[1] = dCdcsi2*dcsi2dxs[1]; } }else{ C = 0.53; if(r->order >= 1) dCdz = dCdxt = dCdxs[0] = dCdxs[1] = 0.0; } /* we get the spin compensated part */ taut = (r->ts[0]*opz*opz23 + r->ts[1]*omz*omz23)/(2.0*M_CBRT2*M_CBRT2); if(is_tpss) xtot = r->xt*r->xt; else xtot = (r->xs[0]*r->xs[0]*opz*opz23 + r->xs[1]*r->xs[1]*omz*omz23)/(2.0*M_CBRT2*M_CBRT2); ddt = (taut > tmin) ? xtot/(8.0*taut) : 0.0; ddt2 = ddt*ddt; /* the functional */ r->f = (1.0 + C*ddt2)*PBE[2].f; /* and the derivative */ if(r->order >= 1){ if(taut > tmin){ dtautdz = 5.0/3.0 * (r->ts[0]*opz23 - r->ts[1]*omz23)/(2.0*M_CBRT2*M_CBRT2); dtautdts[0] = opz*opz23/(2.0*M_CBRT2*M_CBRT2); dtautdts[1] = omz*omz23/(2.0*M_CBRT2*M_CBRT2); if(is_tpss){ dxtotdz = 0.0; dxtotdxt = 2.0*r->xt; dxtotdxs[0] = 0.0; dxtotdxs[1] = 0.0; }else{ dxtotdz = 5.0/3.0 * (r->xs[0]*r->xs[0]*opz23 - r->xs[1]*r->xs[1]*omz23)/(2.0*M_CBRT2*M_CBRT2); dxtotdxt = 0.0; dxtotdxs[0] = 2.0*r->xs[0]*opz*opz23/(2.0*M_CBRT2*M_CBRT2); dxtotdxs[1] = 2.0*r->xs[1]*omz*omz23/(2.0*M_CBRT2*M_CBRT2); } dddtdz = (dxtotdz*taut - xtot*dtautdz)/(8.0*taut*taut); dddtdxt = dxtotdxt/(8.0*taut); dddtdxs[0] = dxtotdxs[0]/(8.0*taut); dddtdxs[1] = dxtotdxs[1]/(8.0*taut); dddtdts[0] = -xtot*dtautdts[0]/(8.0*taut*taut); dddtdts[1] = -xtot*dtautdts[1]/(8.0*taut*taut); }else{ dddtdz = dddtdxt = dddtdxs[0] = dddtdxs[1] = dddtdts[0] = dddtdts[1] = 0.0; } r->dfdrs = (1.0 + C*ddt2)*PBE[2].dfdrs; r->dfdz = (1.0 + C*ddt2)*PBE[2].dfdz + (dCdz *ddt2 + 2.0*C*ddt*dddtdz )*PBE[2].f; r->dfdxt = (1.0 + C*ddt2)*PBE[2].dfdxt + (dCdxt *ddt2 + 2.0*C*ddt*dddtdxt )*PBE[2].f; r->dfdxs[0] = (1.0 + C*ddt2)*PBE[2].dfdxs[0] + (dCdxs[0]*ddt2 + 2.0*C*ddt*dddtdxs[0])*PBE[2].f; r->dfdxs[1] = (1.0 + C*ddt2)*PBE[2].dfdxs[1] + (dCdxs[1]*ddt2 + 2.0*C*ddt*dddtdxs[1])*PBE[2].f; r->dfdts[0] = 2.0*C*ddt*dddtdts[0]*PBE[2].f; r->dfdts[1] = 2.0*C*ddt*dddtdts[1]*PBE[2].f; } if(r->order >= 2){ } /* now the spin-resolved part */ for(is = 0; is < 2; is++){ int js = (is == 0) ? 1 : 0; if(is_tpss){ dd = ddt; dd2 = ddt2; }else{ dd = (r->ts[is] > tmin) ? r->xs[is]*r->xs[is]/(8.0*r->ts[is]) : 0.0; dd2 = dd*dd; } r->f += -(1.0 + C)*dd2*PBE[is].f; if(r->order < 1) continue; if(is_tpss){ ddddz = dddtdz; ddddxt = dddtdxt; ddddxs[0] = dddtdxs[0]; ddddxs[1] = dddtdxs[1]; ddddts[0] = dddtdts[0]; ddddts[1] = dddtdts[1]; }else{ ddddz = ddddxt = ddddxs[js] = ddddts[js] = 0.0; if(r->ts[is] > tmin){ ddddxs[is] = 2.0*r->xs[is]/(8.0*r->ts[is]); ddddts[is] = -r->xs[is]*r->xs[is]/(8.0*r->ts[is]*r->ts[is]); }else ddddxs[is] = ddddts[is] = 0.0; } r->dfdrs += -(1.0 + C)*dd2*PBE[is].dfdrs; r->dfdz += -(1.0 + C)*dd*(2.0*ddddz *PBE[is].f + dd*PBE[is].dfdz) - dCdz *dd2*PBE[is].f; r->dfdxt += -(1.0 + C)*dd*(2.0*ddddxt *PBE[is].f + dd*PBE[is].dfdxt) - dCdxt *dd2*PBE[is].f; r->dfdxs[0] += -(1.0 + C)*dd*(2.0*ddddxs[0]*PBE[is].f + dd*PBE[is].dfdxs[0]) - dCdxs[0]*dd2*PBE[is].f; r->dfdxs[1] += -(1.0 + C)*dd*(2.0*ddddxs[1]*PBE[is].f + dd*PBE[is].dfdxs[1]) - dCdxs[1]*dd2*PBE[is].f; r->dfdts[0] += -(1.0 + C)*2.0*dd*ddddts[0]*PBE[is].f; r->dfdts[1] += -(1.0 + C)*2.0*dd*ddddts[1]*PBE[is].f; } if(is_tpss){ r->f = r->f*(1.0 + params->d*r->f*ddt*ddt2); if(r->order >= 1){ r->dfdrs = r->dfdrs*(1.0 + 2.0*params->d*r->f*ddt*ddt2); r->dfdz = r->dfdz *(1.0 + 2.0*params->d*r->f*ddt*ddt2) + 3.0*r->f*r->f*params->d*dddtdz *ddt2; r->dfdxt = r->dfdxt*(1.0 + 2.0*params->d*r->f*ddt*ddt2) + 3.0*r->f*r->f*params->d*dddtdxt*ddt2; r->dfdxs[0] = r->dfdxs[0]*(1.0 + 2.0*params->d*r->f*ddt*ddt2) + 3.0*r->f*r->f*params->d*dddtdxs[0]*ddt2; r->dfdxs[1] = r->dfdxs[1]*(1.0 + 2.0*params->d*r->f*ddt*ddt2) + 3.0*r->f*r->f*params->d*dddtdxs[1]*ddt2; r->dfdts[0] = r->dfdts[0]*(1.0 + 2.0*params->d*r->f*ddt*ddt2) + 3.0*r->f*r->f*params->d*dddtdts[0]*ddt2; r->dfdts[1] = r->dfdts[1]*(1.0 + 2.0*params->d*r->f*ddt*ddt2) + 3.0*r->f*r->f*params->d*dddtdts[1]*ddt2; } } } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_c_pkzb) = { XC_MGGA_C_PKZB, XC_CORRELATION, "Perdew, Kurth, Zupan, and Blaha", XC_FAMILY_MGGA, {&xc_ref_Perdew1999_2544, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, /* densities smaller than 1e-26 give NaNs */ mgga_c_pkzb_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_tpss) = { XC_MGGA_C_TPSS, XC_CORRELATION, "Tao, Perdew, Staroverov & Scuseria", XC_FAMILY_MGGA, {&xc_ref_Tao2003_146401, &xc_ref_Perdew2004_6898, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, /* densities smaller than 1e-26 give NaNs */ mgga_c_pkzb_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_revtpss) = { XC_MGGA_C_REVTPSS, XC_CORRELATION, "revised TPSS correlation", XC_FAMILY_MGGA, {&xc_ref_Perdew2009_026403, &xc_ref_Perdew2009_026403_err, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, /* densities smaller than 1e-26 give NaNs */ mgga_c_pkzb_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_tpssloc) = { XC_MGGA_C_TPSSLOC, XC_CORRELATION, "Semilocal dynamical correlation", XC_FAMILY_MGGA, {&xc_ref_Constantin2012_035130, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, /* densities smaller than 1e-26 give NaNs */ mgga_c_pkzb_init, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/gga_x_ssb_sw.c0000664000175000017500000001177712706113517013156 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_SSB_SW 90 /* Swarta, Sola and Bickelhaupt correction to PBE */ #define XC_GGA_X_SSB 91 /* Swarta, Sola and Bickelhaupt */ #define XC_GGA_X_SSB_D 92 /* Swarta, Sola and Bickelhaupt dispersion */ typedef struct{ FLOAT A, B, C, D, E; } gga_x_ssb_sw_params; static void gga_x_ssb_sw_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_ssb_sw_params)); XC(gga_x_ssb_sw_set_params)(p, 1.0515, 0.191458, 0.254443, 0.180708, 4.036674); } void XC(gga_x_ssb_sw_set_params)(XC(func_type) *p, FLOAT A, FLOAT B, FLOAT C, FLOAT D, FLOAT E) { gga_x_ssb_sw_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_ssb_sw_params *) (p->params); params->A = A; params->B = B; params->C = C; params->D = D; params->E = E; } void XC(gga_x_ssb_sw_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT ss, ss2, ss4, num1, dnum1, d2num1, num2, dnum2, d2num2, den1, dden1, d2den1, den2, dden2, d2den2, d3den2; gga_x_ssb_sw_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_ssb_sw_params *) (p->params); ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; num1 = params->B*ss2; den1 = 1.0 + params->C*ss2; num2 = -params->D*ss2; den2 = 1.0 + params->E*ss4; *f = params->A + num1/den1 +num2/den2; if(order < 1) return; dnum1 = 2.0*params->B*ss; dden1 = 2.0*params->C*ss; dnum2 = -2.0*params->D*ss; dden2 = 4.0*params->E*ss*ss2; *dfdx = DFRACTION(num1, dnum1, den1, dden1) + DFRACTION(num2, dnum2, den2, dden2); *dfdx *= X2S; if(order < 2) return; d2num1 = 2.0*params->B; d2den1 = 2.0*params->C; d2num2 = -2.0*params->D; d2den2 = 4.0*3.0*params->E*ss2; *d2fdx2 = D2FRACTION(num1, dnum1, d2num1, den1, dden1, d2den1) + D2FRACTION(num2, dnum2, d2num2, den2, dden2, d2den2); *d2fdx2 *= X2S*X2S; if(order < 3) return; d3den2 = 4.0*3.0*2.0*params->E*ss; *d3fdx3 = D3FRACTION(num1, dnum1, d2num1, 0.0, den1, dden1, d2den1, 0.0) + D3FRACTION(num2, dnum2, d2num2, 0.0, den2, dden2, d2den2, d3den2); *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_ssb_sw_enhance) #include "work_gga_x.c" static void gga_x_ssb_init(XC(func_type) *p) { static const FLOAT u = -1.205643, F = 0.995010, B = 0.137574; static int funcs_id [3] = {XC_LDA_X, XC_GGA_X_SSB_SW, XC_GGA_X_KT1}; static FLOAT funcs_coef[3] = {-1.0, 1.0, 1.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_ssb_sw_set_params)(p->func_aux[1], 1.071769, 0.137574, 0.187883, 0.137574*(1.0 + 1.205643), 6.635315); XC(gga_x_kt_set_params)(p->func_aux[2], u*F*X_FACTOR_C*B*(X2S*X2S), 0.1); } static void gga_x_ssb_d_init(XC(func_type) *p) { static const FLOAT u = -0.749940, F = 0.949488, B = 0.197465; static int funcs_id [3] = {XC_LDA_X, XC_GGA_X_SSB_SW, XC_GGA_X_KT1}; static FLOAT funcs_coef[3] = {-1.0, 1.0, 1.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_ssb_sw_set_params)(p->func_aux[1], 1.079966, 0.197465, 0.272729, 0.197465*(1.0 + 0.749940), 5.873645); XC(gga_x_kt_set_params)(p->func_aux[2], u*F*X_FACTOR_C*B*(X2S*X2S), 0.1); } const XC(func_info_type) XC(func_info_gga_x_ssb_sw) = { XC_GGA_X_SSB_SW, XC_EXCHANGE, "Swarta, Sola and Bickelhaupt correction to PBE", XC_FAMILY_GGA, {&xc_ref_Swart2009_69, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ssb_sw_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_ssb) = { XC_GGA_X_SSB, XC_EXCHANGE, "Swarta, Sola and Bickelhaupt", XC_FAMILY_GGA, {&xc_ref_Swart2009_094103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ssb_init, NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_gga_x_ssb_d) = { XC_GGA_X_SSB_D, XC_EXCHANGE, "Swarta, Sola and Bickelhaupt dispersion", XC_FAMILY_GGA, {&xc_ref_Swart2009_094103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ssb_d_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/gga_x_sogga11.c0000664000175000017500000001123312706113517013103 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_SOGGA11 151 /* Second-order generalized gradient approximation 2011 */ #define XC_HYB_GGA_X_SOGGA11_X 426 /* Hybrid based on SOGGA11 form */ static void gga_x_sogga11_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_X_SOGGA11: p->func = 0; break; case XC_HYB_GGA_X_SOGGA11_X: p->func = 1; p->cam_alpha = 0.4015; break; default: fprintf(stderr, "Internal error in gga_x_sogga11\n"); exit(1); } } void XC(gga_x_sogga11_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { const FLOAT kappa = 0.552; const FLOAT mu = 10.0/81.0; const FLOAT alpha = mu*X2S*X2S/kappa; const FLOAT aa[][6] = { {0.50000, -2.95535, 15.7974, -91.1804, 96.2030, 0.18683}, /* SOGGA11 */ {0.29925, 3.21638, -3.55605, 7.65852, -11.2830, 5.25813} /* SOGGA11-X. These coefficients include the factor (1-X) in the functional definition. */ }; const FLOAT bb[][6] = { {0.50000, 3.50743, -12.9523, 49.7870, -33.2545, -11.1396}, /* SOGGA11 */ {0.29925, -2.88595, 3.23617, -2.45393, -3.75495, 3.96613} /* SOGGA11-X. These coefficients include the factor (1-X) in the functional definition. */ }; FLOAT f0, df0, d2f0, d3f0, den0, den1, t0, dt0, d2t0, d3t0, t1, dt1, d2t1, d3t1, f1, df1, d2f1, d3f1; den0 = -1.0/(1.0 + alpha*x*x); f0 = 1.0 + den0; den1 = -EXP(-alpha*x*x); f1 = 1.0 + den1; t0 = aa[p->func][0] + f0*(aa[p->func][1] + f0*(aa[p->func][2] + f0*(aa[p->func][3] + f0*(aa[p->func][4] + f0*aa[p->func][5])))); t1 = bb[p->func][0] + f1*(bb[p->func][1] + f1*(bb[p->func][2] + f1*(bb[p->func][3] + f1*(bb[p->func][4] + f1*bb[p->func][5])))); *f = t0; *f += t1; if(order < 1) return; df0 = 2.0*alpha*x*den0*den0; df1 = -2.0*alpha*x*den1; dt0 = aa[p->func][1] + f0*(2.0*aa[p->func][2] + f0*(3.0*aa[p->func][3] + f0*(4.0*aa[p->func][4] + f0*5.0*aa[p->func][5]))); dt1 = bb[p->func][1] + f1*(2.0*bb[p->func][2] + f1*(3.0*bb[p->func][3] + f1*(4.0*bb[p->func][4] + f1*5.0*bb[p->func][5]))); *dfdx = dt0*df0; *dfdx += dt1*df1; if(order < 2) return; d2f0 = 2.0*alpha*(3.0*alpha*x*x - 1.0)*den0*den0*den0; d2f1 = 2.0*alpha*(2.0*alpha*x*x - 1.0)*den1; d2t0 = 2.0*aa[p->func][2] + f0*(3.0*2.0*aa[p->func][3] + f0*(4.0*3.0*aa[p->func][4] + f0*5.0*4.0*aa[p->func][5])); d2t1 = 2.0*bb[p->func][2] + f1*(3.0*2.0*bb[p->func][3] + f1*(4.0*3.0*bb[p->func][4] + f1*5.0*4.0*bb[p->func][5])); *d2fdx2 = dt0*d2f0 + df0*df0*d2t0; *d2fdx2 += dt1*d2f1 + df1*df1*d2t1; if(order < 3) return; d3f0 = 24.0*alpha*alpha*x*(alpha*x*x - 1.0)*den0*den0*den0*den0; d3f1 = -4.0*alpha*alpha*x*(2.0*alpha*x*x - 3.0)*den1; d3t0 = 3.0*2.0*aa[p->func][3] + f0*(4.0*3.0*2.0*aa[p->func][4] + f0*5.0*4.0*3.0*aa[p->func][5]); d3t1 = 3.0*2.0*bb[p->func][3] + f1*(4.0*3.0*2.0*bb[p->func][4] + f1*5.0*4.0*3.0*bb[p->func][5]); *d3fdx3 = 3.0*df0*d2f0*d2t0 + dt0*d3f0 + df0*df0*df0*d3t0; *d3fdx3 += 3.0*df1*d2f1*d2t1 + dt1*d3f1 + df1*df1*df1*d3t1; } #define func XC(gga_x_sogga11_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_sogga11) = { XC_GGA_X_SOGGA11, XC_EXCHANGE, "Second-order generalized gradient approximation 2011", XC_FAMILY_GGA, {&xc_ref_Peverati2011_1991, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-31, 1e-32, 0.0, 1e-32, gga_x_sogga11_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_x_sogga11_x) = { XC_HYB_GGA_X_SOGGA11_X, XC_EXCHANGE, "Hybrid based on SOGGA11 form", XC_FAMILY_HYB_GGA, {&xc_ref_Peverati2011_191102, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-31, 1e-32, 0.0, 1e-32, gga_x_sogga11_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/hyb_mgga_xc_m05.c0000664000175000017500000003271012706113517013427 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_MGGA_XC_M05 438 /* M05 functional from Minnesota */ #define XC_HYB_MGGA_XC_M05_2X 439 /* M05-2X functional from Minnesota */ #define XC_HYB_MGGA_XC_B88B95 440 /* Mixture of B88 with BC95 (B1B95) */ #define XC_HYB_MGGA_XC_B86B95 441 /* Mixture of B86 with BC95 */ #define XC_HYB_MGGA_XC_PW86B95 442 /* Mixture of PW86 with BC95 */ #define XC_HYB_MGGA_XC_BB1K 443 /* Mixture of B88 with BC95 from Zhao and Truhlar */ #define XC_HYB_MGGA_XC_MPW1B95 445 /* Mixture of mPW91 with BC95 from Zhao and Truhlar */ #define XC_HYB_MGGA_XC_MPWB1K 446 /* Mixture of mPW91 with BC95 for kinetics */ #define XC_HYB_MGGA_XC_X1B95 447 /* Mixture of X with BC95 */ #define XC_HYB_MGGA_XC_XB1K 448 /* Mixture of X with BC95 for kinetics */ #define XC_HYB_MGGA_XC_M06_HF 444 /* M06-HF functional from Minnesota */ #define XC_HYB_MGGA_XC_M06 449 /* M06 functional from Minnesota */ #define XC_HYB_MGGA_XC_M06_2X 450 /* M06-2X functional from Minnesota */ #define XC_HYB_MGGA_XC_PW6B95 451 /* Mixture of PW91 with BC95 from Zhao and Truhlar */ #define XC_HYB_MGGA_XC_PWB6K 452 /* Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics */ #define XC_MGGA_XC_TPSSLYP1W 242 /* Functionals fitted for water */ /*************************************************************/ void XC(hyb_mgga_xc_m05_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M05, XC_MGGA_C_M05}; static FLOAT funcs_coef[2] = {1.0 - 0.28, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.28; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m05) = { XC_HYB_MGGA_XC_M05, XC_EXCHANGE_CORRELATION, "Minnesota M05 functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2005_161103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_m05_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_m05_2x_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M05_2X, XC_MGGA_C_M05_2X}; static FLOAT funcs_coef[2] = {1.0 - 0.56, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.56; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m05_2x) = { XC_HYB_MGGA_XC_M05_2X, XC_EXCHANGE_CORRELATION, "Minnesota M05-2X functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2006_364, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_m05_2x_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_b88b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.28, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.28; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_b88b95) = { XC_HYB_MGGA_XC_B88B95, XC_EXCHANGE_CORRELATION, "Mixture of B88 with BC95 (B1B95)", XC_FAMILY_HYB_MGGA, {&xc_ref_Becke1996_1040, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_b88b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_b86b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B86, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.28, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.28; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_b86b95) = { XC_HYB_MGGA_XC_B86B95, XC_EXCHANGE_CORRELATION, "Mixture of B86 with BC95", XC_FAMILY_HYB_MGGA, {&xc_ref_Becke1996_1040, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_b86b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_pw86b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PW86, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.29, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.29; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_pw86b95) = { XC_HYB_MGGA_XC_PW86B95, XC_EXCHANGE_CORRELATION, "Mixture of PW86 with BC95", XC_FAMILY_HYB_MGGA, {&xc_ref_Becke1996_1040, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_pw86b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_bb1k_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.42, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.42; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_bb1k) = { XC_HYB_MGGA_XC_BB1K, XC_EXCHANGE_CORRELATION, "Mixture of B88 with BC95 from Zhao and Truhlar", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2004_2715, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_bb1k_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_mpw1b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.31, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.31; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_mpw1b95) = { XC_HYB_MGGA_XC_MPW1B95, XC_EXCHANGE_CORRELATION, "Mixture of mPW91 with BC95 from Zhao and Truhlar", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2004_6908, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_mpw1b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_mpwb1k_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.44, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.44; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_mpwb1k) = { XC_HYB_MGGA_XC_MPWB1K, XC_EXCHANGE_CORRELATION, "Mixture of mPW91 with BC95 for kinetics", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2004_6908, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_mpwb1k_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_x1b95_init)(XC(func_type) *p) { const FLOAT a1=0.675, a2=0.235, a0=0.30; static int funcs_id [3] = {XC_GGA_X_B88, XC_GGA_X_PW91, XC_MGGA_C_BC95}; FLOAT funcs_coef[3]; funcs_coef[0] = a0*a1; funcs_coef[1] = a0*a2; funcs_coef[2] = 1.0; XC(mix_init)(p, 3, funcs_id, funcs_coef); p->cam_alpha = a0; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_x1b95) = { XC_HYB_MGGA_XC_X1B95, XC_EXCHANGE_CORRELATION, "Mixture of X with BC95", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2004_6908, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_x1b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_xb1k_init)(XC(func_type) *p) { const FLOAT a1=0.675, a2=0.235, a0=0.43; static int funcs_id [3] = {XC_GGA_X_B88, XC_GGA_X_PW91, XC_MGGA_C_BC95}; FLOAT funcs_coef[3]; funcs_coef[0] = a0*a1; funcs_coef[1] = a0*a2; funcs_coef[2] = 1.0; XC(mix_init)(p, 3, funcs_id, funcs_coef); p->cam_alpha = a0; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_xb1k) = { XC_HYB_MGGA_XC_XB1K, XC_EXCHANGE_CORRELATION, "Mixture of X with BC95 for kinetics", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2004_6908, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_xb1k_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_m06_hf_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M06_HF, XC_MGGA_C_M06_HF}; FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 1.0; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m06_hf) = { XC_HYB_MGGA_XC_M06_HF, XC_EXCHANGE_CORRELATION, "Minnesota M06-HF functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2006_13126, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, XC(hyb_mgga_xc_m06_hf_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_mgga_xc_m06_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M06, XC_MGGA_C_M06}; FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.27; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m06) = { XC_HYB_MGGA_XC_M06, XC_EXCHANGE_CORRELATION, "Minnesota M06 functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2008_215, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, XC(hyb_mgga_xc_m06_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_mgga_xc_m06_2x_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M06_2X, XC_MGGA_C_M06_2X}; FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.54; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m06_2x) = { XC_HYB_MGGA_XC_M06_2X, XC_EXCHANGE_CORRELATION, "Minnesota M06-2X functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2008_215, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, XC(hyb_mgga_xc_m06_2x_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_mgga_xc_pw6b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PW91, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.28, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pw91_set_params2)(p->func_aux[0], 0.00538, 1.7382/(X2S*X2S), 3.8901); XC(mgga_c_bc95_set_params)(p->func_aux[1], 0.03668, 0.00262); p->cam_alpha = 0.28; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_pw6b95) = { XC_HYB_MGGA_XC_PW6B95, XC_EXCHANGE_CORRELATION, "Mixture of PW91 with BC95 from Zhao and Truhlar", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2005_5656, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_pw6b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_pwb6k_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PW91, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.46, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pw91_set_params2)(p->func_aux[0], 0.00539, 1.7077/(X2S*X2S), 4.0876); XC(mgga_c_bc95_set_params)(p->func_aux[1], 0.04120, 0.00353); p->cam_alpha = 0.46; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_pwb6k) = { XC_HYB_MGGA_XC_PWB6K, XC_EXCHANGE_CORRELATION, "Mixture of PW91 with BC95 from Zhao and Truhlar for kinetics", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2005_5656, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_pwb6k_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ static void mgga_xc_tpsslyp1w_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_C_VWN, XC_MGGA_X_TPSS, XC_GGA_C_LYP}; static FLOAT funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_mgga_xc_tpsslyp1w) = { XC_MGGA_XC_TPSSLYP1W, XC_EXCHANGE_CORRELATION, "TPSSLYP1W", XC_FAMILY_MGGA, {&xc_ref_Dahlke2005_15677, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, mgga_xc_tpsslyp1w_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/gga_x_g96.c0000664000175000017500000000330212706113517012244 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_G96 107 /* Gill 96 */ void XC(gga_x_g96_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT c1 = 1.0/137.0; FLOAT sx = SQRT(x); *f = 1.0 + c1/X_FACTOR_C*x*sx; if(order < 1) return; *dfdx = 3.0*c1/(2.0*X_FACTOR_C)*sx; if(order < 2) return; *d2fdx2 = 3.0*c1/(4.0*X_FACTOR_C*sx); if(order < 2) return; *d3fdx3 = -3.0*c1/(8.0*X_FACTOR_C*x*sx); } #define func XC(gga_x_g96_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_g96) = { XC_GGA_X_G96, XC_EXCHANGE, "Gill 96", XC_FAMILY_GGA, {&xc_ref_Gill1996_433, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_c_sogga11.c0000664000175000017500000001531112706113517013057 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_SOGGA11 152 /* Second-order generalized gradient approximation 2011 */ #define XC_GGA_C_SOGGA11_X 159 /* To be used with HYB_GGA_X_SOGGA11_X */ static void gga_c_sogga11_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, p->nspin); switch(p->info->number){ case XC_GGA_C_SOGGA11: p->func = 0; break; case XC_GGA_C_SOGGA11_X: p->func = 1; break; default: fprintf(stderr, "Internal error in gga_c_sogga11\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static FLOAT beta = 15.75592*0.004235; /* the usual value of 0.066726 */ const FLOAT aa[][6] = { {0.50000, -4.62334, 8.00410, -130.226, 38.2685, 69.5599}, {0.50000, 78.2439, 25.7211, -13.8830, -9.87375, -14.1357} }; const FLOAT bb[][6] = { {0.50000, 3.62334, 9.36393, 34.5114, -18.5684, -0.16519}, {0.50000, -79.2439, 16.3725, 2.08129, 7.50769, -10.1861} }; FLOAT phi, dphidz, d2phidz2; FLOAT y, dydrs, dydxt, dydz, d2ydrs2, d2ydrsxt, d2ydrsz, d2ydxt2, d2ydxtz, d2ydz2; FLOAT pyprs, pypzk, pypxt, pypphi; FLOAT p2yprs2, p2yprszk, p2yprsxt, p2yprsphi, p2ypzk2, p2ypzkxt, p2ypzkphi, p2ypxt2, p2ypxtphi; FLOAT dfdy, d2fdy2; FLOAT den0, den1, t0, dt0, d2t0, t1, dt1, d2t1, f0, df0, d2f0, f1, df1, d2f1; XC(lda_work_t) pw; FLOAT alpha, auxp, auxm; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); alpha = beta/(16.0*M_CBRT2*M_CBRT2); auxp = CBRT(1.0 + r->zeta); auxm = CBRT(1.0 - r->zeta); phi = 0.5*(auxp*auxp + auxm*auxm); y = -alpha*phi*r->xt*r->xt/(r->rs*pw.zk); den0 = -1.0/(1.0 + y); f0 = 1.0 + den0; den1 = -EXP(-y); f1 = 1.0 + den1; t0 = aa[p->func][0] + f0*(aa[p->func][1] + f0*(aa[p->func][2] + f0*(aa[p->func][3] + f0*(aa[p->func][4] + f0*aa[p->func][5])))); t1 = bb[p->func][0] + f1*(bb[p->func][1] + f1*(bb[p->func][2] + f1*(bb[p->func][3] + f1*(bb[p->func][4] + f1*bb[p->func][5])))); r->f = pw.zk*(t0 + t1); if(r->order < 1) return; dphidz = 0.0; if(auxp > p->info->min_zeta) dphidz += 1/auxp; if(auxm > p->info->min_zeta) dphidz -= 1/auxm; dphidz *= 1.0/3.0; /* partial derivatives */ pyprs = -y/r->rs; pypzk = -y/pw.zk; pypxt = -2.0*alpha*phi*r->xt/(r->rs*pw.zk); pypphi = y/phi; /* full derivatives */ dydrs = pyprs + pypzk*pw.dedrs; dydxt = pypxt; dydz = pypphi*dphidz + pypzk*pw.dedz; df0 = den0*den0; df1 = -den1; dt0 = aa[p->func][1] + f0*(2.0*aa[p->func][2] + f0*(3.0*aa[p->func][3] + f0*(4.0*aa[p->func][4] + f0*5.0*aa[p->func][5]))); dt1 = bb[p->func][1] + f1*(2.0*bb[p->func][2] + f1*(3.0*bb[p->func][3] + f1*(4.0*bb[p->func][4] + f1*5.0*bb[p->func][5]))); dfdy = dt0*df0 + dt1*df1; r->dfdrs = pw.dedrs*(t0 + t1) + pw.zk*dfdy*dydrs; r->dfdz = pw.dedz *(t0 + t1) + pw.zk*dfdy*dydz; r->dfdxt = pw.zk*dfdy*dydxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2phidz2 = 0.0; if(auxp > p->info->min_zeta) d2phidz2 += 1.0/((1.0 + r->zeta)*auxp); if(auxm > p->info->min_zeta) d2phidz2 += 1.0/((1.0 - r->zeta)*auxm); d2phidz2 *= -1.0/9.0; p2yprs2 = -2.0*pyprs/r->rs; p2yprszk = -pypzk/r->rs; p2yprsxt = -pypxt/r->rs; p2yprsphi = -pypphi/r->rs; p2ypzk2 = -2.0*pypzk/pw.zk; p2ypzkxt = -pypxt/pw.zk; p2ypzkphi = -pypphi/pw.zk; p2ypxt2 = -2.0*alpha*phi/(r->rs*pw.zk); p2ypxtphi = pypxt/phi; d2ydrs2 = p2yprs2 + 2.0*p2yprszk*pw.dedrs + pypzk*pw.d2edrs2 + p2ypzk2*pw.dedrs*pw.dedrs; d2ydrsxt = p2yprsxt + p2ypzkxt*pw.dedrs; d2ydrsz = pypzk*pw.d2edrsz + dphidz*(p2yprsphi + p2ypzkphi*pw.dedrs) + pw.dedz*(p2yprszk + p2ypzk2*pw.dedrs); d2ydxt2 = p2ypxt2; d2ydxtz = p2ypxtphi*dphidz + p2ypzkxt*pw.dedz; d2ydz2 = pypphi*d2phidz2 + pypzk*pw.d2edz2 + 2.0*p2ypzkphi*dphidz*pw.dedz + p2ypzk2*pw.dedz*pw.dedz; d2f0 = 2.0*den0*df0; d2f1 = -df1; d2t0 = 2.0*aa[p->func][2] + f0*(6.0*aa[p->func][3] + f0*(12.0*aa[p->func][4] + f0*20.0*aa[p->func][5])); d2t1 = 2.0*bb[p->func][2] + f1*(6.0*bb[p->func][3] + f1*(12.0*bb[p->func][4] + f1*20.0*bb[p->func][5])); d2fdy2 = d2t0*df0*df0 + dt0*d2f0 + d2t1*df1*df1 + dt1*d2f1; r->d2fdrs2 = pw.d2edrs2*(t0 + t1) + 2.0*pw.dedrs*dfdy*dydrs + pw.zk*(d2fdy2*dydrs*dydrs + dfdy*d2ydrs2); r->d2fdrsz = pw.d2edrsz*(t0 + t1) + dfdy*(pw.dedrs*dydz + pw.dedz*dydrs) + pw.zk*(d2fdy2*dydrs*dydz + dfdy*d2ydrsz); r->d2fdrsxt = pw.dedrs*dfdy*dydxt + pw.zk*(d2fdy2*dydrs*dydxt + dfdy*d2ydrsxt); r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = pw.d2edz2*(t0 + t1) + 2.0*pw.dedz*dfdy*dydz + pw.zk*(d2fdy2*dydz*dydz + dfdy*d2ydz2); r->d2fdzxt = pw.dedz*dfdy*dydxt + pw.zk*(d2fdy2*dydz*dydxt + dfdy*d2ydxtz); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = pw.zk*(d2fdy2*dydxt*dydxt + dfdy*d2ydxt2); r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_sogga11) = { XC_GGA_C_SOGGA11, XC_CORRELATION, "Second-order generalized gradient approximation 2011", XC_FAMILY_GGA, {&xc_ref_Peverati2011_1991, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-26, 1e-32, 0.0, 1e-32, gga_c_sogga11_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_sogga11_x) = { XC_GGA_C_SOGGA11_X, XC_CORRELATION, "To be used with HYB_GGA_X_SOGGA11_X", XC_FAMILY_GGA, {&xc_ref_Peverati2011_191102, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-26, 1e-32, 0.0, 1e-32, gga_c_sogga11_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/util.h0000664000175000017500000003274212706113517011466 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _LDA_H #define _LDA_H #include #include #include "xc.h" /* xc_config.h needs to be included to use FLOAT and related macros*/ #include "xc_config.h" /* we include the references also */ #include "references.h" /* If strict ANSI, then some useful macros are not defined */ #if defined(__STRICT_ANSI__) # define M_E 2.7182818284590452354 /* e */ # define M_PI 3.14159265358979323846 /* pi */ # define M_SQRT2 1.41421356237309504880 /* sqrt(2) */ double asinh (double x); float asinhf(float x); #endif #define M_SQRTPI 1.772453850905516027298167483341145182798L #define M_SQRT3 1.732050807568877293527446341505872366943L #define M_CBRT2 1.259921049894873164767210607278228350570L #define M_CBRT3 1.442249570307408382321638310780109588392L #define M_CBRT4 1.587401051968199474751705639272308260391L #define M_CBRT5 1.709975946676696989353108872543860109868L #define M_CBRT6 1.817120592832139658891211756327260502428L #define M_CBRT7 1.912931182772389101199116839548760282862L #define M_CBRT9 2.080083823051904114530056824357885386338L /* Very useful macros */ #define min(x,y) ((x=0; i--){ b2 = b1; b1 = b0; b0 = twox*b1 - b2 + cs[i]; } return 0.5*(b0 - b2); } FLOAT XC(bessel_I0_scaled)(const FLOAT x); FLOAT XC(bessel_I0)(const FLOAT x); FLOAT XC(bessel_K0_scaled)(const FLOAT x); FLOAT XC(bessel_K0)(const FLOAT x); FLOAT XC(bessel_K1_scaled)(const FLOAT x); FLOAT XC(bessel_K1)(const FLOAT x); FLOAT XC(expint_e1_impl)(const FLOAT x, const int scale); static inline FLOAT expint_e1(const FLOAT x) { return XC(expint_e1_impl)( x, 0); } static inline FLOAT expint_e1_scaled(const FLOAT x) { return XC(expint_e1_impl)( x, 1); } static inline FLOAT expint_Ei(const FLOAT x) { return -XC(expint_e1_impl)(-x, 0); } static inline FLOAT expint_Ei_scaled(const FLOAT x) { return -XC(expint_e1_impl)(-x, 1); } /* integration */ typedef void integr_fn(FLOAT *x, int n, void *ex); FLOAT XC(integrate)(integr_fn func, void *ex, FLOAT a, FLOAT b); void XC(rdqagse)(integr_fn f, void *ex, FLOAT *a, FLOAT *b, FLOAT *epsabs, FLOAT *epsrel, int *limit, FLOAT *result, FLOAT *abserr, int *neval, int *ier, FLOAT *alist__, FLOAT *blist, FLOAT *rlist, FLOAT *elist, int *iord, int *last); typedef struct XC(functional_key_t) { char name[256]; int number; } XC(functional_key_t); #define M_C 137.0359996287515 /* speed of light */ #define RS_FACTOR 0.6203504908994000166680068120477781673508 /* (3/(4*Pi))^1/3 */ #define X_FACTOR_C 0.9305257363491000250020102180716672510262 /* 3/8*cur(3/pi)*4^(2/3) */ #define X_FACTOR_2D_C 1.504505556127350098528211870828726895584 /* 8/(3*sqrt(pi)) */ #define K_FACTOR_C 4.557799872345597137288163759599305358515 /* 3/10*(6*pi^2)^(2/3) */ #define X2S 0.1282782438530421943003109254455883701296 /* 1/(2*(6*pi^2)^(1/3)) */ #define X2S_2D 0.1410473958869390717370198628901931464610 /* 1/(2*(4*pi)^(1/2)) */ #define FZETAFACTOR 0.5198420997897463295344212145564567011405 /* 2^(4/3) - 2 */ #define RS(x) (RS_FACTOR/CBRT(x)) #define FZETA(x) ((POW(1.0 + (x), 4.0/3.0) + POW(1.0 - (x), 4.0/3.0) - 2.0)/FZETAFACTOR) #define DFZETA(x) ((CBRT(1.0 + (x)) - CBRT(1.0 - (x)))*(4.0/3.0)/FZETAFACTOR) #define D2FZETA(x) ((4.0/9.0)/FZETAFACTOR)* \ (ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -2.0/3.0) + pow(1.0 - (x), -2.0/3.0))) #define D3FZETA(x) (-(8.0/27.0)/FZETAFACTOR)* \ (ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -5.0/3.0) - pow(1.0 - (x), -5.0/3.0))) #define MIN_DENS 5.0e-13 #define MIN_GRAD 5.0e-13 #define MIN_TAU 5.0e-13 #define MIN_ZETA 5.0e-13 /* The following inlines confuse the xlc compiler */ void XC(rho2dzeta)(int nspin, const FLOAT *rho, FLOAT *d, FLOAT *zeta); void XC(fast_fzeta)(const FLOAT x, const int nspin, const int order, FLOAT * fz); void XC(mix_init)(XC(func_type) *p, int n_funcs, const int *funcs_id, const FLOAT *mix_coef); /* LDAs */ typedef struct XC(lda_work_t) { int order; /* to which order should I return the derivatives */ FLOAT rs[3], zeta; FLOAT zk; FLOAT dedrs, dedz; /* first derivatives of zk */ FLOAT d2edrs2, d2edrsz, d2edz2; /* second derivatives of zk */ FLOAT d3edrs3, d3edrs2z, d3edrsz2, d3edz3; /* third derivatives of zk */ } XC(lda_work_t); void XC(lda_fxc_fd)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *fxc); void XC(lda_kxc_fd)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *kxc); /* the different possibilities for screening the interaction */ #define XC_RSF_ERF 0 #define XC_RSF_ERF_GAU 1 #define XC_RSF_YUKAWA 2 typedef void XC(lda_func_type) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_x_attenuation_function_erf)(int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f); void XC(lda_x_attenuation_function_erf_gau)(int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f); void XC(lda_x_attenuation_function_yukawa)(int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f); void XC(lda_x_attenuation_function)(int interaction, int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f); void XC(lda_stoll)(const XC(func_type) *pw, XC(lda_func_type) lda_func, FLOAT dens, FLOAT zeta, int order, XC(lda_work_t) res[3]); /* direct access to the internal functions */ void XC(lda_x_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_hl_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_vwn_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_pw_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_pz_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_rc04_func)(const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_2d_amgb_func)(const XC(func_type) *p, XC(lda_work_t) *r); /* GGAs */ void work_gga_becke_init(XC(func_type) *p); /* exchange enhancement factors: if you add one, please add it also to the util.c */ typedef void(*xc_gga_enhancement_t)(const XC(func_type) *, int, FLOAT, FLOAT *, FLOAT *, FLOAT *, FLOAT *); xc_gga_enhancement_t XC(get_gga_enhancement_factor)(int func_id); void XC(gga_x_wc_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_pbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_pw91_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_rpbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_htbs_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_b86_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_b88_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_g96_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_pw86_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_airy_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_ak13_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_bayesian_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_bpccac_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_c09x_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_am05_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_dk87_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_herman_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_lg93_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_lv_rpw86_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_mpbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_optx_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_sogga11_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_ssb_sw_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); void XC(gga_x_vmt_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3); /* correlation functions */ typedef struct XC(gga_work_c_t) { int order; /* to which order should I return the derivatives */ FLOAT dens, ds[2], sigmat, sigmas[3]; FLOAT rs, zeta, xt, xs[2]; FLOAT f; FLOAT dfdrs, dfdz, dfdxt, dfdxs[2]; FLOAT d2fdrs2, d2fdrsz, d2fdrsxt, d2fdrsxs[2], d2fdz2, d2fdzxt, d2fdzxs[2], d2fdxt2, d2fdxtxs[2], d2fdxs2[3]; FLOAT d3fdrs3, d3fdz3, d3fdxt3, d3fdxs3[4]; /* uuu, uud, udd, ddd */ FLOAT d3fdrs2z, d3fdrs2xt, d3fdrs2xs[2]; FLOAT d3fdrsz2, d3fdz2xt, d3fdz2xs[2]; FLOAT d3fdrsxt2, d3fdzxt2, d3fdxt2xs[2]; FLOAT d3fdrsxs2[3], d3fdzxs2[3],d3fdxtxs2[3]; FLOAT d3fdrszxt, d3fdrszxs[2], d3fdrsxtxs[2], d3fdzxtxs[2]; } XC(gga_work_c_t); void XC(gga_c_pw91_func)(const XC(func_type) *p, XC(gga_work_c_t) *r); void XC(gga_c_pbe_func) (const XC(func_type) *p, XC(gga_work_c_t) *r); void XC(gga_c_q2d_func) (const XC(func_type) *p, XC(gga_work_c_t) *r); /* meta GGAs */ typedef struct XC(mgga_work_x_t) { int order; /* to which order should I return the derivatives */ FLOAT rs, zeta, x, t, u; FLOAT f; /* enhancement factor */ FLOAT dfdrs, dfdx, dfdt, dfdu; /* first derivatives of f */ FLOAT d2fdrs2, d2fdx2, d2fdt2, d2fdu2; /* second derivatives of zk */ FLOAT d2fdrsx, d2fdrst, d2fdrsu, d2fdxt, d2fdxu, d2fdtu; } XC(mgga_work_x_t); typedef struct XC(mgga_work_c_t) { int order; /* to which order should I return the derivatives */ FLOAT dens, ds[2], sigmat, sigmas[3]; FLOAT rs, zeta, xt, xs[2], ts[2], us[2]; FLOAT f; FLOAT dfdrs, dfdz, dfdxt, dfdxs[2], dfdts[2], dfdus[2]; FLOAT d2fdrs2, d2fdrsz, d2fdrsxt, d2fdrsxs[2], d2fdrsts[2], d2fdrsus[2]; FLOAT d2fdz2, d2fdzxt, d2fdzxs[2], d2fdzts[2], d2fdzus[2]; FLOAT d2fdxt2, d2fdxtxs[2], d2fdxtts[2], d2fdxtus[2]; FLOAT d2fdxs2[3], d2fxsts[4], d2fxsus[4]; FLOAT d2dts2[3], d2fdtsus[4]; FLOAT d2fdus2[3]; } XC(mgga_work_c_t); void XC(pbe_c_stoll) (const XC(func_type) *pbe, int get_max, const XC(mgga_work_c_t) *in, XC(gga_work_c_t) out[3]); void XC(mgga_series_w)(int order, int n, const FLOAT *a, FLOAT t, FLOAT *fw, FLOAT *dfwdt); void XC(mgga_b97_func_g)(const FLOAT *cc, FLOAT gamma, FLOAT s, int order, FLOAT *g, FLOAT *dgds, FLOAT *d2gds2); void XC(mgga_x_gvt4_func)(int order, FLOAT x, FLOAT z, FLOAT alpha, const FLOAT *d, FLOAT *h, FLOAT *dhdx, FLOAT *dhdz); FLOAT XC(mgga_x_scan_exp1)(FLOAT c1x, FLOAT a); FLOAT XC(mgga_x_scan_exp2)(FLOAT c2x, FLOAT a); /* useful MACROS */ #define DFRACTION(num, dnum, den, dden) \ (((dnum)*(den) - (num)*(dden))/((den)*(den))) #define D2FRACTION(num, dnum, d2num, den, dden, d2den) \ ((2.0*(num)*(dden)*(dden) - 2.0*(den)*(dden)*(dnum) - (den)*(num)*(d2den) + (den)*(den)*(d2num))/((den)*(den)*(den))) #define D3FRACTION(num, dnum, d2num, d3num, den, dden, d2den, d3den) \ ((-(num)*(6.0*(dden)*(dden)*(dden) - 6.0*(den)*(dden)*(d2den) + (den)*(den)*(d3den)) + \ (den)*(6.0*(dden)*(dden)*(dnum) - 3.0*(den)*(dden)*(d2num) + (den)*(-3.0*(dnum)*(d2den) + (den)*(d3num))))/((den)*(den)*(den)*(den))) #endif libxc-3.0.0/src/gga_x_wpbeh.c0000664000175000017500000004232312706113517012752 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_WPBEH 524 /* short-range version of the PBE */ typedef struct{ FLOAT omega; } gga_x_wpbeh_params; static void gga_x_wpbeh_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_wpbeh_params)); /* The default value is actually PBEh */ XC(gga_x_wpbeh_set_params)(p, 0.0); } void XC(gga_x_wpbeh_set_params)(XC(func_type) *p, FLOAT omega) { gga_x_wpbeh_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_wpbeh_params *) (p->params); params->omega = omega; } #define HEADER 3 /* This implementation follows the one from espresso, that, in turn, follows the one of the thesis of Jochen Heyd. Analytic derivatives are only implemented in espresso though. These implementations can be found in: vasp: xclib_grad.F, MODULE wpbe, and in particular SUBROUTINE EXCHWPBE_R espresso: flib/functionals.f90, SUBROUTINE wpbe_analy_erfc_approx_grad very important details can be found in references: *) J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003) Erratum: J. Chem. Phys. 124, 219906 (2006). *) M Ernzerhof and JP Perdew, J. Chem. Phys. 109, 3313 (1998) *) J Heyd and GE Scuseria, J. Chem. Phys. 120, 7274 (2004) Also the whole mess with the rescaling of s is explained in *) TM Henderson, AF Izmaylov, G Scalmani, and GE Scuseria, J. Chem. Phys. 131, 044108 (2009) */ static inline void s_scaling(int version, int order, FLOAT s1, FLOAT *s2, FLOAT *ds2ds1) { /* parameters for the re-scaling of s */ static const FLOAT strans=8.3, smax=8.572844, sconst=18.79622316; static const FLOAT s0=8.572844, p4=0.615482, p5=1.136921, p6=-0.449154, q4=1.229195, q5=-0.0269253, q6=0.313417, q7=-0.0508314, q8=0.0175739; FLOAT expms1, expmsmax, s12, s14, num, den, dnum, dden; switch(version){ case 0: /* no scaling */ *s2 = s1; break; case 1: /* original scaling of Heyd */ *s2 = (s1 < strans) ? s1 : smax - sconst/(s1*s1); break; case 2: /* first version of the scaling by TM Henderson, apparently used by Gaussian */ if(s1 < 1.0) *s2 = s1; else if(s1 > 15.0) *s2 = smax; else{ expms1 = EXP(-s1); expmsmax = EXP(-smax); *s2 = s1 - LOG(1.0 + expmsmax/expms1); } break; case 3: /* second version of the scaling by TM Henderson */ expms1 = EXP(-s1); expmsmax = EXP(-smax); *s2 = s1 - (1.0 - expms1)*LOG(1.0 + expmsmax/expms1); break; case 4: /* appendix of JCP 128, 194105 (2008) */ s12 = s1*s1; s14 = s12*s12; num = s1*(1.0 + s14*(p4 + s1*(p5 + s1*(p6 + s1*q8*s0)))); den = 1.0 + s14*(q4 + s1*(q5 + s1*(q6 + s1*(q7 + s1*q8)))); *s2 = num/den; break; default: fprintf(stderr, "Internal error in gga_x_hse\n"); exit(1); } if(order < 1) return; switch(version){ case 0: *ds2ds1 = 1.0; break; case 1: *ds2ds1 = (s1 < strans) ? 1.0 : 2.0*sconst/(s1*s1*s1); break; case 2: if(s1 < 1.0) *ds2ds1 = 1.0; else if(s1 > 15.0) *ds2ds1 = 0.0; else *ds2ds1 = expms1/(expms1 + expmsmax); break; case 3: *ds2ds1 = expms1*(1.0 + expmsmax)/(expms1 + expmsmax) - expms1*LOG(1.0 + expmsmax/expms1); case 4: /* appendix of JCP 128, 194105 (2008) */ dnum = 1.0 + s14*(5.0*p4 + s1*(6.0*p5 + s1*(7.0*p6 + s1*8.0*q8*s0))); dden = s12*s1*(4.0*q4 + s1*(5.0*q5 + s1*(6.0*q6 + s1*(7.0*q7 + s1*8.0*q8)))); *ds2ds1 = (dnum*den - num*dden)/(den*den); } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { static const FLOAT AA=1.0161144, BB=-0.37170836, CC=-0.077215461, DD=0.57786348, EE=-0.051955731; static const FLOAT m89=-8.0/9.0; /* Cutoff criterion below which to use polynomial expansion */ static const FLOAT EGscut=0.08, wcutoff=14, expfcutoff=700.0; FLOAT omega, kF, ww, ww2, ww3, ww4, ww5, ww6, ww7, ww8, dwdrho; FLOAT ss, ss2, ss3, ss4, ss5, ss6, dssdx; FLOAT AA2, AA3, AA12, AA32, AA52; FLOAT DHs, DHs2, DHs3, DHs4, DHs72, DHs92; FLOAT eb1, f94Hs2_A, DHsw, DHsw2, DHsw52, DHsw72; FLOAT Hsbw, Hsbw2, Hsbw3, Hsbw4, Hsbw12, Hsbw32, Hsbw52, Hsbw72; FLOAT DHsbw, DHsbw2, DHsbw3, DHsbw4, DHsbw5, DHsbw12, DHsbw32, DHsbw52, DHsbw72, DHsbw92; FLOAT HsbwA94, HsbwA942, HsbwA943, HsbwA945, HsbwA9412; FLOAT H, F, EG, dHds, dFds, dEGds, dDHsds, dDHswdw, dHsbwds, dHsbwdw; FLOAT term1, term2, term3, term4, term5, t10, piexperf, expei; FLOAT dterm1ds, dterm2ds, dterm3ds, dterm4ds, dterm5ds, dterm1dw, dterm3dw, dterm4dw, dterm5dw; FLOAT dt10ds, dt10dw, dpiexperfds, dpiexperfdw, dexpeids, dexpeidw; assert(p->params != NULL); omega = ((gga_x_wpbeh_params *)(p->params))->omega; /* Note that kF has a 6 and not a 3 as it should in principle be. This is because the HSE formula, if one would take the papers seriously, does not fulfill the spin sum-rule. This is probably an oversight from them. So, we have to choose, either a 6 or a 3. Nwchem seems to have the factor of 6, but VASP and espresso have a 3. This would amount to rescaling omega by a factor of cbrt(2). We follow the quantum chemistry community and put the 6. */ kF = POW(6.0*M_PI*M_PI*ds, 1.0/3.0); ww = omega/kF; ww2 = ww*ww; ww3 = ww*ww2; ww4 = ww*ww3; ww5 = ww*ww4; ww6 = ww*ww5; ww7 = ww*ww6; ww8 = ww*ww7; /* Rescaling the s values to ensure the Lieb-Oxford bound */ s_scaling(2, order, X2S*x, &ss, &dssdx); ss2 = ss*ss; ss3 = ss*ss2; ss4 = ss*ss3; ss5 = ss*ss4; ss6 = ss*ss5; if(order >= 1){ dwdrho = -ww/(3.0*ds); dssdx *= X2S; } AA2 = AA*AA; AA3 = AA2*AA; AA12 = SQRT(AA); AA32 = AA12*AA; AA52 = AA32*AA; /* first let us calculate H(s) */ { static const FLOAT Ha1=0.00979681, Ha2=0.0410834, Ha3=0.187440, Ha4=0.00120824, Ha5=0.0347188; FLOAT Hnum, Hden, dHnum, dHden; Hnum = Ha1*ss2 + Ha2*ss4; Hden = 1.0 + Ha3*ss4 + Ha4*ss5 + Ha5*ss6; H = Hnum/Hden; if(order >= 1){ dHnum = 2.0*Ha1*ss + 4.0*Ha2*ss3; dHden = 4.0*Ha3*ss3 + 5.0*Ha4*ss4 + 6.0*Ha5*ss5; dHds = (Hden*dHnum - Hnum*dHden)/(Hden*Hden); } } /* now we calculate F(s) */ { FLOAT Fc1, Fc2; //Fc1 = 4.0*AA*AA/(9.0*CC) + (BB - AA*DD)/CC; //Fc2 = -4.0/(3.0*36.0*CC); Fc1 = 6.4753871; Fc2 = 0.47965830; F = Fc1*H + Fc2; if(order >= 1) dFds = Fc1*dHds; } /* useful variables for what comes next */ DHs = DD + ss2*H; DHs2 = DHs*DHs; DHs3 = DHs2*DHs; DHs4 = DHs3*DHs; DHs72 = DHs3*SQRT(DHs); DHs92 = DHs72*DHs; f94Hs2_A = 9.0*H*ss2/(4.0*AA); DHsw = DHs + ww2; DHsw2 = DHsw*DHsw; DHsw52 = SQRT(DHsw)*DHsw2; DHsw72 = DHsw52*DHsw; eb1 = (ww < wcutoff) ? 1.455915450052607 : 2.0; Hsbw = ss2*H + eb1*ww2; Hsbw2 = Hsbw*Hsbw; Hsbw3 = Hsbw2*Hsbw; Hsbw4 = Hsbw3*Hsbw; Hsbw12 = SQRT(Hsbw); Hsbw32 = Hsbw12*Hsbw; Hsbw52 = Hsbw32*Hsbw; Hsbw72 = Hsbw52*Hsbw; if(order >= 1){ dDHsds = 2.0*ss*H + ss2*dHds; dDHswdw = 2.0*ww; dHsbwds = ss2*dHds + 2.0*ss*H; dHsbwdw = 2.0*eb1*ww; } DHsbw = DD + Hsbw; /* derivatives of DHsbw are equal to the ones of Hsbw */ DHsbw2 = DHsbw*DHsbw; DHsbw3 = DHsbw2*DHsbw; DHsbw4 = DHsbw3*DHsbw; DHsbw5 = DHsbw4*DHsbw; DHsbw12 = SQRT(DHsbw); DHsbw32 = DHsbw12*DHsbw; DHsbw52 = DHsbw32*DHsbw; DHsbw72 = DHsbw52*DHsbw; DHsbw92 = DHsbw72*DHsbw; HsbwA94 = 9.0*Hsbw/(4.0*AA); HsbwA942 = HsbwA94*HsbwA94; HsbwA943 = HsbwA942*HsbwA94; HsbwA945 = HsbwA943*HsbwA942; HsbwA9412 = SQRT(HsbwA94); /* and now G(s) */ if(ss > EGscut){ FLOAT Ga, Gb, dGa, dGb; Ga = M_SQRTPI*(15.0*EE + 6.0*CC*(1.0 + F*ss2)*DHs + 4.0*BB*DHs2 + 8.0*AA*DHs3)/(16.0*DHs72) - (3.0*M_PI/4.0)*SQRT(AA)*EXP(f94Hs2_A)*(1.0 - ERF(SQRT(f94Hs2_A))); Gb = 15.0*M_SQRTPI*ss2/(16.0*DHs72); EG = -(3.0*M_PI/4.0 + Ga)/Gb; if(order >= 1){ dGa = (M_SQRTPI/32.0) * ((36.0*(2.0*H + dHds*ss)/(AA12*SQRT(H/AA)) + (1.0/DHs92) *(-8.0*AA*dDHsds*DHs3 - 105.0*dDHsds*EE - 30.0*CC*dDHsds*DHs*(1.0 + ss2*F) + 12.0*DHs2*(-BB*dDHsds + CC*ss*(dFds*ss + 2.0*F))) - ((54.0*EXP(f94Hs2_A)*M_SQRTPI*ss*(2.0*H + dHds*ss)*ERFC(sqrt(f94Hs2_A)))/AA12))); dGb = (15.0*M_SQRTPI*ss*(4.0*DHs - 7.0*dDHsds*ss))/(32.0*DHs92); dEGds = (-4.0*dGa*Gb + dGb*(4.0*Ga + 3.0*M_PI))/(4.0*Gb*Gb); } }else{ static const FLOAT EGa1=-0.02628417880, EGa2=-0.07117647788, EGa3=0.08534541323; EG = EGa1 + EGa2*ss2 + EGa3*ss4; if(order >= 1){ dEGds = 2.0*EGa2*ss + 4.0*EGa3*ss3; } } /* Calculate the terms needed in any case */ term2 = (DHs2*BB + DHs*CC + 2.0*EE + DHs*ss2*CC*F + 2.0*ss2*EG)/(2.0*DHs3); term3 = -ww*(4.0*DHsw2*BB + 6.0*DHsw*CC + 15.0*EE + 6.0*DHsw*ss2*CC*F + 15.0*ss2*EG)/(8.0*DHs*DHsw52); term4 = -ww3*(DHsw*CC + 5.0*EE + DHsw*ss2*CC*F + 5.0*ss2*EG)/(2.0*DHs2*DHsw52); term5 = -ww5*(EE + ss2*EG)/(DHs3*DHsw52); if(order >=1){ dterm2ds = (-6.0*dDHsds*(EG*ss2 + EE) + DHs2*(-dDHsds*BB + ss*CC*(dFds*ss + 2.0*F)) + 2.0*DHs*(2.0*EG*ss - dDHsds*CC + ss2*(dEGds - dDHsds*CC*F))) /(2.0*DHs4); dterm3ds = ww*(2.0*dDHsds*DHsw*(4.0*DHsw2*BB + 6.0*DHsw*CC + 15.0*EE + 3.0*ss2*(5.0*EG + 2.0*DHsw*CC*F)) + DHs*(75.0*dDHsds*(EG*ss2 + EE) + 4.0*DHsw2*(dDHsds*BB - 3.0*ss*CC*(dFds*ss + 2.0*F)) - 6.0*DHsw*(-3.0*dDHsds*CC + ss*(10.0*EG + 5.0*dEGds*ss - 3.0*dDHsds*ss*CC*F)))) /(16.0*DHs2*DHsw72); dterm3dw = (-2.0*DHsw*(4.0*DHsw2*BB + 6.0*DHsw*CC + 15.0*EE + 3.0*ss2*(5.0*EG + 2.0*DHsw*CC*F)) + ww*dDHswdw*(75.0*(EG*ss2 + EE) + 2.0*DHsw*(2.0*DHsw*BB + 9.0*CC + 9.0*ss2*CC*F))) /(16.0*DHs*DHsw72); dterm4ds = ww3*(4.0*dDHsds*DHsw*(DHsw*CC + 5.0*EE + ss2*(5.0*EG + DHsw*CC*F)) + DHs*(25.0*dDHsds*(EG*ss2 + EE) - 2.0*DHsw2*ss*CC*(dFds*ss + 2.0*F) + DHsw*(3.0*dDHsds*CC + ss*(-20.0*EG - 10.0*dEGds*ss + 3.0*dDHsds*ss*CC*F)))) /(4.0*DHs3*DHsw72); dterm4dw = ww2*(-6.0*DHsw*(DHsw*CC + 5.0*EE + ss2*(5.0*EG + DHsw*CC*F)) + ww*dDHswdw*(25.0*(EG*ss2 + EE) + 3.0*DHsw*CC*(1.0 + ss2*F))) /(4.0*DHs2*DHsw72); dterm5ds = ww5*(6.0*dDHsds*DHsw*(EG*ss2 + EE) + DHs*(-2.0*DHsw*ss*(2.0*EG + dEGds*ss) + 5.0*dDHsds*(EG*ss2 + EE))) /(2.0*DHs4*DHsw72); dterm5dw = ww4*5.0*(EG*ss2 + EE)*(-2.0*DHsw + dDHswdw*ww) /(2.0*DHs3*DHsw72); } if((ss > 0.0) || (ww > 0.0)){ FLOAT dt10; t10 = 0.5*AA*LOG(Hsbw/DHsbw); if(order >= 1){ dt10 = 0.5*AA*(1.0/Hsbw - 1.0/DHsbw); dt10ds = dt10*dHsbwds; dt10dw = dt10*dHsbwdw; } } /* Calculate exp(x)*f(x) depending on size of x */ if(HsbwA94 < expfcutoff){ piexperf = M_PI*EXP(HsbwA94)*ERFC(HsbwA9412); expei = EXP(HsbwA94)*(-expint_e1(HsbwA94)); }else{ static const FLOAT expei1=4.03640, expei2=1.15198, expei3=5.03627, expei4=4.19160; piexperf = M_PI*(1.0/(M_SQRTPI*HsbwA9412) - 1.0/(2.0*SQRT(M_PI*HsbwA943))+ 3.0/(4.0*SQRT(M_PI*HsbwA945))); expei = - (1.0/HsbwA94)*(HsbwA942 + expei1*HsbwA94 + expei2)/(HsbwA942 + expei3*HsbwA94 + expei4); } if(order >= 1){ FLOAT dpiexperf, dexpei; dpiexperf = -(3.0*M_SQRTPI*SQRT(Hsbw/AA))/(2.0*Hsbw) + (9.0*piexperf)/(4.0*AA); dpiexperfds = dpiexperf*dHsbwds; dpiexperfdw = dpiexperf*dHsbwdw; dexpei = 1.0/Hsbw + 9.0*expei/(4.0*AA); dexpeids = dexpei*dHsbwds; dexpeidw = dexpei*dHsbwdw; } if (ww == 0.0){ /* Fall back to original expression for the PBE hole */ FLOAT t1, dt1ds, dt1dw; if(ss > MIN_GRAD){ t1 = -0.5*AA*expei; *f = m89*(t1 + t10 + term2); }else{ *f = 1.0; } if(order >= 1){ if(ss > MIN_GRAD){ dt1ds = -0.5*AA*dexpeids; dt1dw = -0.5*AA*dexpeidw; *dfdx = m89*(dt1ds + dt10ds + dterm2ds); *lvrho = m89*(dt1dw + dt10dw); }else{ *dfdx = 0.0; *lvrho = 0.0; } } }else if(ww > wcutoff){ /* Use simple gaussian approximation for large w */ FLOAT dterm1; term1 = -0.5*AA*(expei + LOG(DHsbw) - LOG(Hsbw)); *f = m89*(term1 + term2 + term3 + term4 + term5); if(order >= 1){ dterm1 = -AA/(2.0*DHsbw) + m89*expei; dterm1ds = dterm1*dHsbwds; dterm1dw = dterm1*dHsbwdw; *dfdx = m89*(dterm1ds + dterm2ds + dterm3ds + dterm4ds + dterm5ds); *lvrho = m89*(dterm1dw + dterm3dw + dterm4dw + dterm5dw); } }else{ /* For everything else use the full blown expression */ static const FLOAT ea1=-1.128223946706117, ea2=1.452736265762971, ea3=-1.243162299390327, ea4=0.971824836115601, ea5=-0.568861079687373, ea6=0.246880514820192, ea7=-0.065032363850763, ea8=0.008401793031216; FLOAT np1, np2, t1, f2, f3, f4, f5, f6, f7, f8, f9, t2t9; FLOAT dnp1dw, dnp2dw, dt1ds, dt1dw, df2, df2ds, df2dw, df3, df3ds, df3dw; FLOAT df4, df4ds, df4dw, df5, df5ds, df5dw, df6, df6ds, df6dw, df7ds, df7dw; FLOAT df8, df8ds, df8dw, df9, df9ds, df9dw, dt2t9ds, dt2t9dw; np1 = -1.5*ea1*AA12*ww + 27.0*ea3*ww3/(8.0*AA12) - 243.0*ea5*ww5/(32.0*AA32) + 2187.0*ea7*ww7/(128.0*AA52); np2 = -AA + 9.0*ea2*ww2/4.0 - 81.0*ea4*ww4/(16.0*AA) + 729.0*ea6*ww6/(64.0*AA2) - 6561.0*ea8*ww8/(256.0*AA3); t1 = 0.5*(np1*piexperf + np2*expei); f2 = 0.5*ea1*M_SQRTPI*AA/DHsbw12; f3 = 0.5*ea2*AA/DHsbw; f4 = ea3*M_SQRTPI*(-9.0/(8.0*Hsbw12) + 0.25*AA/DHsbw32); f5 = (ea4/128.0)*(-144.0/Hsbw + 64.0*AA/DHsbw2); f6 = ea5*(3.0*M_SQRTPI*(3.0*DHsbw52*(9.0*Hsbw - 2.0*AA) + 4.0*Hsbw32*AA2))/(32.0*DHsbw52*Hsbw32*AA); f7 = ea6*((32.0*AA/DHsbw3 + (-36.0 + 81.0*ss2*H/AA)/Hsbw2))/32.0; f8 = ea7*(-3.0*M_SQRTPI*(-40.0*Hsbw52*AA3 + 9.0*DHsbw72*(27.0*Hsbw2 - 6.0*Hsbw*AA + 4.0*AA2)))/(128.0*DHsbw72*Hsbw52*AA2); f9 = (324.0*ea6*eb1*DHsbw4*Hsbw*AA + ea8*(384.0*Hsbw3*AA3 + DHsbw4*(-729.0*Hsbw2 + 324.0*Hsbw*AA - 288.0*AA2)))/(128.0*DHsbw4*Hsbw3*AA2); t2t9 = f2*ww + f3*ww2 + f4*ww3 + f5*ww4 + f6*ww5 + f7*ww6 + f8*ww7 + f9*ww8; term1 = t1 + t2t9 + t10; *f = m89*(term1 + term2 + term3 + term4 + term5); if(order >= 1){ dnp1dw = -1.5*ea1*AA12 + 81.0*ea3*ww2/(8.0*AA12) - 1215.0*ea5*ww4/(32.0*AA32) + (15309.0*ea7*ww6)/(128.0*AA52); dnp2dw = 0.5*9.0*ea2*ww - 81.0*ea4*ww3/(4.0*AA) + 2187.0*ea6*ww5/(32.0*AA2) - 6561.0*ea8*ww7/(32.0*AA3); dt1ds = 0.5*(dpiexperfds*np1 + dexpeids*np2); dt1dw = 0.5*(dnp2dw*expei + dpiexperfdw*np1 + dexpeidw*np2 + dnp1dw*piexperf); df2 = -ea1*M_SQRTPI*AA/(4.0*DHsbw32); df2ds = df2*dHsbwds; df2dw = df2*dHsbwdw; df3 = -ea2*AA/(2.0*DHsbw2); df3ds = df3*dHsbwds; df3dw = df3*dHsbwdw; df4 = ea3*M_SQRTPI*(9.0/(16.0*Hsbw32)- 3.0*AA/(8.0*DHsbw52)); df4ds = df4*dHsbwds; df4dw = df4*dHsbwdw; df5 = ea4*(9.0/(8.0*Hsbw2) - AA/DHsbw3); df5ds = df5*dHsbwds; df5dw = df5*dHsbwdw; df6 = ea5*M_SQRTPI*(27.0/(32.0*Hsbw52)- 81.0/(64.0*Hsbw32*AA) - 15.0*AA/(16.0*DHsbw72)); df6ds = df6*dHsbwds; df6dw = df6*dHsbwdw; df7ds = ea6*(3.0*(27.0*dHds*DHsbw4*Hsbw*ss2 + 8.0*dHsbwds*AA*(3.0*DHsbw4 - 4.0*Hsbw3*AA) + 54.0*DHsbw4*ss*(Hsbw - dHsbwds*ss)*H))/(32.0*DHsbw4*Hsbw3*AA); df7dw = ea6*dHsbwdw*(9.0/(4.0*Hsbw3) - 3.0*AA/DHsbw4 - 81.0*ss2*H/(16.0*Hsbw3*AA)); df8 = ea7*M_SQRTPI*(135.0/(64.0*Hsbw72) + 729.0/(256.0*Hsbw32*AA2) - 243.0/(128.0*Hsbw52*AA) - 105.0*AA/(32.0*DHsbw92)); df8ds = df8*dHsbwds; df8dw = df8*dHsbwdw; df9 = -81.0*ea6*eb1/(16.0*Hsbw3*AA) + ea8*(27.0/(4.0*Hsbw4) + 729.0/(128.0*Hsbw2*AA2) - 81.0/(16.0*Hsbw3*AA) - 12.0*AA/DHsbw5); df9ds = df9*dHsbwds; df9dw = df9*dHsbwdw; dt2t9ds = df2ds*ww + df3ds*ww2 + df4ds*ww3 + df5ds*ww4 + df6ds*ww5 + df7ds*ww6 + df8ds*ww7 + df9ds*ww8; dt2t9dw = f2 + df2dw*ww + 2.0*f3*ww + df3dw*ww2 + 3.0*f4*ww2 + df4dw*ww3 + 4.0*f5*ww3 + df5dw*ww4 + 5.0*f6*ww4 + df6dw*ww5 + 6.0*f7*ww5 + df7dw*ww6 + 7.0*f8*ww6 + df8dw*ww7 + 8.0*f9*ww7 + df9dw*ww8; dterm1ds = dt1ds + dt2t9ds + dt10ds; dterm1dw = dt1dw + dt2t9dw + dt10dw; *dfdx = m89*(dterm1ds + dterm2ds + dterm3ds + dterm4ds + dterm5ds); *lvrho = m89*(dterm1dw + dterm3dw + dterm4dw + dterm5dw); } } /* scale and convert to the right variables */ if(order >= 1){ *dfdx *= dssdx; *lvrho *= dwdrho; } } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_wpbeh) = { XC_GGA_X_WPBEH, XC_EXCHANGE, "short-range part of the PBE (default w=0 gives PBEh)", XC_FAMILY_GGA, {&xc_ref_Heyd2003_8207, &xc_ref_Heyd2003_8207_err, &xc_ref_Ernzerhof1998_3313, &xc_ref_Heyd2004_7274, &xc_ref_Henderson2009_044108}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_wpbeh_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/lda_c_wigner.c0000664000175000017500000000360212706113517013112 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" /************************************************************************ Wigner's parametrization from the low density limit ************************************************************************/ #define XC_LDA_C_WIGNER 2 /* Wigner parametrization */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT a = -0.44, b = 7.8; FLOAT t, t2; t = b + r->rs[1]; r->zk = a/t; if(r->order < 1) return; t2 = t*t; r->dedrs = -a/t2; r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = 2.0*a/(t2*t); r->d2edrsz = r->d2edz2 = 0.0; if(r->order < 3) return; r->d3edrs3 = -2.0*3.0*a/(t2*t2); r->d3edrs2z = r->d3edrsz2 = r->d3edz3 = 0.0; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_wigner) = { XC_LDA_C_WIGNER, XC_CORRELATION, "Wigner", XC_FAMILY_LDA, {&xc_ref_Wigner1938_678, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/xc_s.h0000664000175000017500000000155412706113517011442 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _XC_S_H #define _XC_S_H #ifndef SINGLE_PRECISION #define SINGLE_PRECISION #endif #include "xc.h" #endif libxc-3.0.0/src/lda_x_1d.c0000664000175000017500000001025012706113517012145 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_X_1D 21 /* Exchange in 1D */ typedef struct{ int interaction; /* 0: exponentially screened; 1: soft-Coulomb */ FLOAT bb; /* screening parameter beta */ } lda_x_1d_params; static void lda_x_1d_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(lda_x_1d_params)); /* default value is soft-Coulomb with beta=1.0 */ XC(lda_x_1d_set_params)(p, 1, 1.0); } void XC(lda_x_1d_set_params)(XC(func_type) *p, int interaction, FLOAT bb) { lda_x_1d_params *params; assert(p != NULL && p->params != NULL); params = (lda_x_1d_params *)(p->params); assert(interaction == 0 || interaction == 1); params->interaction = interaction; params->bb = bb; } static inline FLOAT FT_inter(FLOAT x, int interaction) { assert(interaction == 0 || interaction == 1); if(interaction == 0){ FLOAT x2 = x*x; return expint_e1(x2)*EXP(x2); }else return 2.0*XC(bessel_K0)(x); } static void func1(FLOAT *x, int n, void *ex) { int interaction = *(int *)ex; int ii; for(ii=0; iiparams != NULL); interaction = ((lda_x_1d_params *)p->params)->interaction; bb = ((lda_x_1d_params *)p->params)->bb; r->zk = 0.0; for(is=0; isnspin; is++){ R = M_PI*bb*(1.0 + spin_sign[is]*r->zeta)/(2.0*r->rs[1]); if(R == 0.0) continue; int1[is] = XC(integrate)(func1, (void *)(&interaction), 0.0, R); int2[is] = XC(integrate)(func2, (void *)(&interaction), 0.0, R); r->zk -= (1.0 + spin_sign[is]*r->zeta) * (int1[is] - int2[is]/R); } r->zk *= spin_fact[p->nspin-1]/(4.0*M_PI*bb); if(r->order < 1) return; r->dedrs = 0.0; r->dedz = 0.0; for(is=0; isnspin; is++){ if(1.0 + spin_sign[is]*r->zeta == 0.0) continue; r->dedrs += int2[is]; r->dedz -= spin_sign[is]*int1[is]; } r->dedrs *= spin_fact[p->nspin-1]/(2.0*M_PI*M_PI*bb*bb); r->dedz *= spin_fact[p->nspin-1]/(4.0*M_PI*bb); if(r->order < 2) return; r->d2edrs2 = r->d2edrsz = r->d2edz2 = 0.0; for(is=0; isnspin; is++){ FLOAT ft, aux = 1.0 + spin_sign[is]*r->zeta; if(aux == 0.0) continue; R = M_PI*bb*aux/(2.0*r->rs[1]); ft = FT_inter(R, interaction); r->d2edrs2 -= aux*aux*ft; r->d2edrsz += spin_sign[is]*aux*ft; r->d2edz2 -= ft; } r->d2edrs2 *= spin_fact[p->nspin-1]/(8.0*r->rs[2]*r->rs[1]); r->d2edrsz *= spin_fact[p->nspin-1]/(8.0*r->rs[2]); r->d2edz2 *= spin_fact[p->nspin-1]/(8.0*r->rs[1]); if(r->order < 3) return; /* TODO : third derivatives */ } #define XC_DIMENSIONS 1 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_x_1d) = { XC_LDA_X_1D, XC_EXCHANGE, "Exchange in 1D", XC_FAMILY_LDA, {&xc_ref_Helbig2011_032503, NULL, NULL, NULL, NULL}, XC_FLAGS_1D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 0.0, 0.0, 1e-32, lda_x_1d_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/gga_x_q2d.c0000664000175000017500000000531512706113517012333 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_Q2D 48 /* Chiodo et al */ static void gga_x_q2D_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE_SOL, p->nspin); } void XC(gga_x_q2d_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT cc = 100, c1 = 0.5217; FLOAT ss, ss2, ss4, ss6, ss_2, a, da, d2a, d3a; FLOAT f1, df1, d2f1, d3f1, f2, df2, d2f2, d3f2; ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; ss6 = ss2*ss4; ss_2 = SQRT(ss); XC(gga_x_pbe_enhance)(p->func_aux[0], order, x, &a, &da, &d2a, &d3a); f1 = a*(cc - ss4) + c1*ss*ss2*ss_2*(1.0 + ss2); f2 = cc + ss6; *f = f1/f2; if(order < 1) return; da /= X2S; df1 = da*(cc - ss4) - 4.0*a*ss*ss2 + c1*ss2*ss_2*(7.0 + 11.0*ss2)/2.0; df2 = 6.0*ss*ss4; *dfdx = X2S*DFRACTION(f1, df1, f2, df2); if(order < 2) return; d2a /= X2S*X2S; d2f1 = d2a*(cc - ss4) - 8.0*da*ss*ss2 - 12.0*a*ss2 + c1*ss*ss_2*(35.0 + 99.0*ss2)/4.0; d2f2 = 30.0*ss4; *d2fdx2 = X2S*X2S*D2FRACTION(f1, df1, d2f1, f2, df2, d2f2); if(order < 3) return; d3a /= X2S*X2S*X2S; d3f1 = d3a*(cc - ss4) - 12.0*ss*ss2*d2a - 36.0*da*ss2 - 24.0*a*ss + 21.0*c1*ss_2*(5.0 + 33.0*ss2)/8.0; d3f2 = 120.0*ss*ss2; *d3fdx3 = X2S*X2S*X2S*D3FRACTION(f1, df1, d2f1, d3f1, f2, df2, d2f2, d3f2); } #define func XC(gga_x_q2d_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_q2d) = { XC_GGA_X_Q2D, XC_EXCHANGE, "Chiodo et al", XC_FAMILY_GGA, {&xc_ref_Chiodo2012_126402, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-23, 0.0, 1e-32, gga_x_q2D_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/stoll.c0000664000175000017500000001274712706113517011644 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" void XC(lda_stoll) (const XC(func_type) *pw, XC(lda_func_type) lda_func, FLOAT dens, FLOAT zeta, int order, XC(lda_work_t) res[3]) { static const FLOAT sign[2] = {1.0, -1.0}; int is; FLOAT opz[2] = {1.0 + zeta, 1.0 - zeta}; res[2].rs[1] = RS(dens); /* first we get the parallel contributions */ for(is=0; is<2; is++){ FLOAT opz13; if(opz[is] < pw->info->min_zeta){ res[is].zk = 0.0; if(order >= 1) res[is].dedz = res[is].dedrs = 0.0; if(order >= 2) res[is].d2edrs2 = res[is].d2edrsz = res[is].d2edz2 = 0.0; }else{ FLOAT drssdrs, drssdz, d2rssdrsz, d2rssdz2; FLOAT LDA_zk, LDA_dedrs, LDA_d2edrs2; opz13 = CBRT(opz[is]); res[is].rs[1] = RS(dens*opz[is]/2.0); res[is].rs[0] = sqrt(res[is].rs[1]); res[is].rs[2] = res[is].rs[1]*res[is].rs[1]; res[is].zeta = sign[is]; res[is].order = order; lda_func(pw, &(res[is])); LDA_zk = res[is].zk; res[is].zk *= opz[is]/2.0; if(order < 1) continue; LDA_dedrs = res[is].dedrs; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*res[is].rs[1]/(3.0*opz[is]); res[is].dedrs = LDA_dedrs*drssdrs*opz[is]/2.0; res[is].dedz = LDA_zk*sign[is]/2.0 + LDA_dedrs*drssdz*opz[is]/2.0; if(order < 2) continue; LDA_d2edrs2 = res[is].d2edrs2; d2rssdrsz = -sign[is]*M_CBRT2/(3.0*opz13*opz[is]); d2rssdz2 = res[is].rs[1]*4.0/(9.0*opz[is]*opz[is]); res[is].d2edrs2 = LDA_d2edrs2*drssdrs*drssdrs*opz[is]/2.0; res[is].d2edrsz = sign[is]*LDA_dedrs*drssdrs/2.0 + (LDA_d2edrs2*drssdrs*drssdz + LDA_dedrs*d2rssdrsz)*opz[is]/2.0; res[is].d2edz2 = sign[is]*LDA_dedrs*drssdz + (LDA_d2edrs2*drssdz*drssdz + LDA_dedrs*d2rssdz2)*opz[is]/2.0; } } /* and now the perpendicular */ res[2].rs[0] = sqrt(res[2].rs[1]); res[2].rs[2] = res[2].rs[1]*res[2].rs[1]; res[is].zeta = zeta; res[is].order = order; lda_func(pw, &(res[2])); res[2].zk -= res[0].zk + res[1].zk; if(order < 1) return; res[2].dedrs -= res[0].dedrs + res[1].dedrs; res[2].dedz -= res[0].dedz + res[1].dedz; if(order < 2) return; res[2].d2edrs2 -= res[0].d2edrs2 + res[1].d2edrs2; res[2].d2edrsz -= res[0].d2edrsz + res[1].d2edrsz; res[2].d2edz2 -= res[0].d2edz2 + res[1].d2edz2; } void XC(pbe_c_stoll) (const XC(func_type) *pbe, int get_max, const XC(mgga_work_c_t) *in, XC(gga_work_c_t) out[3]) { static const FLOAT sign[2] = {1.0, -1.0}; int is; FLOAT opz[2] = {1.0 + in->zeta, 1.0 - in->zeta}; /* first we get the perpendicular contributions */ out[2].order = in->order; out[2].dens = in->dens; out[2].rs = in->rs; out[2].zeta = in->zeta; out[2].xt = in->xt; out[2].xs[0] = in->xs[0]; out[2].xs[1] = in->xs[1]; XC(gga_c_pbe_func) (pbe, &(out[2])); /* and now the parallel contributions */ for(is=0; is<2; is++){ FLOAT opz13; if(in->ds[is] < pbe->info->min_dens){ out[is].f = 0.0; if(in->order >= 1){ out[is].dfdrs = out[is].dfdz = out[is].dfdxt = 0.0; out[is].dfdxs[0] = out[is].dfdxs[1] = 0.0; } }else{ FLOAT drssdrs, drssdz; FLOAT GGA_f, GGA_dfdrs; opz13 = CBRT(opz[is]); out[is].order = in->order; out[is].dens = in->ds[is]; out[is].rs = RS(out[is].dens); out[is].zeta = sign[is]; out[is].xt = (is == 0) ? in->xs[0] : in->xs[1]; out[is].xs[0] = (is == 0) ? in->xs[0] : 0.0; out[is].xs[1] = (is == 1) ? in->xs[1] : 0.0; XC(gga_c_pbe_func) (pbe, &(out[is])); if(get_max && out[is].f < out[2].f){ /* perform maximum operation */ out[is].f = out[2].f; if(in->order >= 1){ out[is].dfdrs = out[2].dfdrs; out[is].dfdz = out[2].dfdz; out[is].dfdxs[0] = out[2].dfdxs[0]; out[is].dfdxs[1] = out[2].dfdxs[1]; out[is].dfdxt = out[2].dfdxt; } }else{ if(in->order >= 1){ GGA_dfdrs = out[is].dfdrs; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*out[is].rs/(3.0*opz[is]); out[is].dfdrs = GGA_dfdrs*drssdrs; out[is].dfdz = GGA_dfdrs*drssdz; if(is == 0){ out[is].dfdxs[0] += out[is].dfdxt; out[is].dfdxs[1] = 0.0; }else{ out[is].dfdxs[0] = 0.0; out[is].dfdxs[1] += out[is].dfdxt; } out[is].dfdxt = 0.0; } } /* take care of the opz[is]/2 factor */ GGA_f = out[is].f; out[is].f *= opz[is]/2.0; if(in->order < 1) continue; out[is].dfdrs = out[is].dfdrs*opz[is]/2.0; out[is].dfdz = GGA_f*sign[is]/2.0 + out[is].dfdz*opz[is]/2.0; out[is].dfdxs[0] = out[is].dfdxs[0]*opz[is]/2.0; out[is].dfdxs[1] = out[is].dfdxs[1]*opz[is]/2.0; out[is].dfdxt = out[is].dfdxt*opz[is]/2.0; if(in->order < 2) continue; } } } libxc-3.0.0/src/gga_c_lyp.c0000664000175000017500000002037712706113517012431 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_LYP 131 /* Lee, Yang & Parr */ typedef struct{ FLOAT A, B, c, d; } gga_c_lyp_params; void XC(gga_c_lyp_init)(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_c_lyp_params)); /* values of constants in standard LYP functional */ XC(gga_c_lyp_set_params)(p, 0.04918, 0.132, 0.2533, 0.349); } void XC(gga_c_lyp_set_params)(XC(func_type) *p, FLOAT A, FLOAT B, FLOAT c, FLOAT d) { gga_c_lyp_params *params; assert(p != NULL && p->params != NULL); params = (gga_c_lyp_params *) (p->params); params->A = A; params->B = B; params->c = c; params->d = d; } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { gga_c_lyp_params *params; FLOAT AA, BB, cc, dd, Cf; /* sortcuts for parameters */ FLOAT cnst_rs, xt2, opz, omz, opz23, omz23, opz53, omz53, opz83, omz83, zeta2, opdrs; FLOAT omega, delta, domega, ddelta, d2omega, d2delta; FLOAT aux4, aux5, aux6, xs02, xs12; FLOAT t1, t2, t3, t4, t5, t6; FLOAT dt1drs, dt2drs, dt4drs, dt5drs; FLOAT dt1dz, dt2dz, dt3dz, dt4dz, dt5dz, dt6dz; FLOAT d2t1drs2, d2t2drs2, d2t4drs2, d2t5drs2; FLOAT d2t1drsz, d2t2drsz, d2t4drsz, d2t5drsz; FLOAT d2t1dz2, d2t2dz2, d2t3dz2, d2t4dz2, d2t5dz2, d2t6dz2; assert(p->params != NULL); params = (gga_c_lyp_params *)(p->params); cnst_rs = CBRT(4.0*M_PI/3.0); Cf = 3.0*POW(3.0*M_PI*M_PI, 2.0/3.0)/10.0; xt2 = r->xt*r->xt; xs02 = r->xs[0]*r->xs[0]; xs12 = r->xs[1]*r->xs[1]; AA = params->A; BB = params->B; cc = params->c*cnst_rs; dd = params->d*cnst_rs; zeta2 = r->zeta*r->zeta; opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz23 = POW(opz, 2.0/3.0); omz23 = POW(omz, 2.0/3.0); opz53 = opz*opz23; omz53 = omz*omz23; opz83 = opz*opz53; omz83 = omz*omz53; opdrs = 1.0/(1.0 + dd*r->rs); omega = BB*EXP(-cc*r->rs)*opdrs; delta = (cc + dd*opdrs)*r->rs; aux6 = 1.0/POW(2.0, 8.0/3.0); aux4 = aux6/4.0; aux5 = aux4/(9.0*2.0); t1 = -(1.0 - zeta2)/(1.0 + dd*r->rs); t2 = -xt2*((1.0 - zeta2)*(47.0 - 7.0*delta)/(4.0*18.0) - 2.0/3.0); t3 = -Cf/2.0*(1.0 - zeta2)*(opz83 + omz83); t4 = aux4*(1.0 - zeta2)*(5.0/2.0 - delta/18.0)*(xs02*opz83 + xs12*omz83); t5 = aux5*(1.0 - zeta2)*(delta - 11.0)*(xs02*opz*opz83 + xs12*omz*omz83); t6 = -aux6*(2.0/3.0*(xs02*opz83 + xs12*omz83) - opz*opz*xs12*omz83/4.0 - omz*omz*xs02*opz83/4.0); r->f = AA*(t1 + omega*(t2 + t3 + t4 + t5 + t6)); if(r->order < 1) return; domega = -omega*(cc + dd*opdrs); ddelta = cc + dd*opdrs*opdrs; dt1drs = -dd*t1/(1.0 + dd*r->rs); dt2drs = xt2 *(1.0 - zeta2)*ddelta*7.0/(4.0*18.0); dt4drs = -aux4*(1.0 - zeta2)*ddelta/18.0*(xs02*opz83 + xs12*omz83); dt5drs = aux5*(1.0 - zeta2)*ddelta*(xs02*opz*opz83 + xs12*omz*omz83); r->dfdrs = AA*(dt1drs + domega*(t2 + t3 + t4 + t5 + t6) + omega*(dt2drs + dt4drs + dt5drs)); dt1dz = 2.0*r->zeta/(1.0 + dd*r->rs); dt2dz = xt2*2.0*r->zeta*(47.0 - 7.0*delta)/(4.0*18.0); dt3dz = -Cf/2.0*(-2.0*r->zeta*(opz83 + omz83) + (1.0 - zeta2)*8.0/3.0*(opz53 - omz53)); dt4dz = aux4*(5.0/2.0 - delta/18.0)* (-2.0*r->zeta*(xs02*opz83 + xs12*omz83) + (1.0 - zeta2)*8.0/3.0*(xs02*opz53 - xs12*omz53)); dt5dz = aux5*(delta - 11.0)* (-2.0*r->zeta*(xs02*opz*opz83 + xs12*omz*omz83) + (1.0 - zeta2)*11/3.0*(xs02*opz83 - xs12*omz83)); dt6dz = -aux6*(16.0/9.0*(xs02*opz53 - xs12*omz53) - 1.0/2.0*(opz*xs12*omz83 - omz*xs02*opz83) + 2.0/3.0*(opz*opz*xs12*omz53 - omz*omz*xs02*opz53)); r->dfdz = AA*(dt1dz + omega*(dt2dz + dt3dz + dt4dz + dt5dz + dt6dz)); r->dfdxt = -2.0*AA*omega*r->xt*((1.0 - zeta2)*(47.0 - 7.0*delta)/(4.0*18.0) - 2.0/3.0); r->dfdxs[0] = AA*omega*2.0*r->xs[0]* (aux4*(1.0 - zeta2)*(5.0/2.0 - delta/18.0)*opz83 + aux5*(1.0 - zeta2)*(delta - 11.0)*opz*opz83 - aux6*(2.0/3.0*opz83 - omz*omz*opz83/4.0) ); r->dfdxs[1] = AA*omega*2.0*r->xs[1]* (aux4*(1.0 - zeta2)*(5.0/2.0 - delta/18.0)*omz83 + aux5*(1.0 - zeta2)*(delta - 11.0)*omz*omz83 - aux6*(2.0/3.0*omz83 - opz*opz*omz83/4.0) ); if(r->order < 2) return; d2omega = -domega*(cc + dd*opdrs) + dd*dd*omega*opdrs*opdrs; d2delta = -2.0*dd*dd*opdrs*opdrs*opdrs; d2t1drs2 = -2.0*dd*dt1drs/(1.0 + dd*r->rs); d2t2drs2 = xt2 *(1.0 - zeta2)*d2delta*7.0/(4.0*18.0); d2t4drs2 = -aux4*(1.0 - zeta2)*d2delta/18.0*(xs02*opz83 + xs12*omz83); d2t5drs2 = aux5*(1.0 - zeta2)*d2delta*(xs02*opz*opz83 + xs12*omz*omz83); r->d2fdrs2 = AA*(d2t1drs2 + d2omega*(t2 + t3 + t4 + t5 + t6) + 2.0*domega*(dt2drs + dt4drs + dt5drs) + omega*(d2t2drs2 + d2t4drs2 + d2t5drs2)); d2t1drsz = -dd*dt1dz/(1.0 + dd*r->rs); d2t2drsz = -xt2*2.0*r->zeta*7.0*ddelta/(4.0*18.0); d2t4drsz = -aux4*ddelta/18.0* (-2.0*r->zeta*(xs02*opz83 + xs12*omz83) + (1.0 - zeta2)*8.0/3.0*(xs02*opz53 - xs12*omz53)); d2t5drsz = aux5*ddelta* (-2.0*r->zeta*(xs02*opz*opz83 + xs12*omz*omz83) + (1.0 - zeta2)*11/3.0*(xs02*opz83 - xs12*omz83)); r->d2fdrsz = AA*(d2t1drsz + domega*(dt2dz + dt3dz + dt4dz + dt5dz + dt6dz) + omega*(d2t2drsz + d2t4drsz + d2t5drsz)); r->d2fdrsxt = -2.0*AA*r->xt*(domega*((1.0 - zeta2)*(47.0 - 7.0*delta)/(4.0*18.0) - 2.0/3.0) - omega*(1.0 - zeta2)*7.0*ddelta/(4.0*18.0)); r->d2fdrsxs[0] = r->dfdxs[0]*domega/omega + AA*omega*2.0*r->xs[0]*ddelta* (-aux4*(1.0 - zeta2)/18.0*opz83 + aux5*(1.0 - zeta2)*opz*opz83); r->d2fdrsxs[1] = r->dfdxs[1]*domega/omega + AA*omega*2.0*r->xs[1]*ddelta* (-aux4*(1.0 - zeta2)/18.0*omz83 + aux5*(1.0 - zeta2)*omz*omz83); d2t1dz2 = 2.0/(1.0 + dd*r->rs); d2t2dz2 = xt2*2.0*(47.0 - 7.0*delta)/(4.0*18.0); d2t3dz2 = -Cf/2.0*(-2.0*(opz83 + omz83) - 4.0*r->zeta*8.0/3.0*(opz53 - omz53) + (1.0 - zeta2)*40.0/9.0*(opz23 + omz23)); d2t4dz2 = aux4*(5.0/2.0 - delta/18.0)* (-2.0*(xs02*opz83 + xs12*omz83) - 4.0*r->zeta*8.0/3.0*(xs02*opz53 - xs12*omz53) + (1.0 - zeta2)*40.0/9.0*(xs02*opz23 + xs12*omz23)); d2t5dz2 = aux5*(delta - 11.0)* (-2.0*(xs02*opz*opz83 + xs12*omz*omz83) - 4.0*r->zeta*11.0/3.0*(xs02*opz83 - xs12*omz83) + (1.0 - zeta2)*88.0/9.0*(xs02*opz53 + xs12*omz53)); d2t6dz2 = -aux6*(80.0/27.0*(xs02*opz23 + xs12*omz23) - 1.0/2.0*(xs12*omz83 + xs02*opz83) + 8.0/3.0*(opz*xs12*omz53 + omz*xs02*opz53) - 10.0/9.0*(opz*opz*xs12*omz23 + omz*omz*xs02*opz23)); r->d2fdz2 = AA*(d2t1dz2 + omega*(d2t2dz2 + d2t3dz2 + d2t4dz2 + d2t5dz2 + d2t6dz2)); r->d2fdzxt = 4.0*AA*omega*r->xt*r->zeta*(47.0 - 7.0*delta)/(4.0*18.0); r->d2fdzxs[0] = 2.0*AA*omega*r->xs[0]* (aux4*(5.0/2.0 - delta/18.0)*(-2.0*r->zeta*opz83 + (1.0 - zeta2)*8.0/3.0*opz53) + aux5*(delta - 11.0)*(-2.0*r->zeta*opz*opz83 + (1.0 - zeta2)*11.0/3.0*opz83) - aux6*(16.0/9.0*opz53 + 1.0/2.0*omz*opz83 - 2.0/3.0*omz*omz*opz53)); r->d2fdzxs[1] = 2.0*AA*omega*r->xs[1]* (aux4*(5.0/2.0 - delta/18.0)*(-2.0*r->zeta*omz83 - (1.0 - zeta2)*8.0/3.0*omz53) + aux5*(delta - 11.0)*(-2.0*r->zeta*omz*omz83 - (1.0 - zeta2)*11/3.0*omz83) + aux6*(16.0/9.0*omz53 + 1.0/2.0*opz*omz83 - 2.0/3.0*opz*opz*omz53)); r->d2fdxt2 = r->dfdxt/r->xt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = r->dfdxs[0]/r->xs[0]; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = r->dfdxs[1]/r->xs[1]; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_lyp) = { XC_GGA_C_LYP, XC_CORRELATION, "Lee, Yang & Parr", XC_FAMILY_GGA, {&xc_ref_Lee1988_785, &xc_ref_Miehlich1989_200, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(gga_c_lyp_init), NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/mgga_x_lta.c0000664000175000017500000000347212706113517012604 00000000000000/* Copyright (C) 2006-2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /* Local tau approximation */ #define XC_MGGA_X_LTA 201 /* Local tau approximation of Ernzerhof & Scuseria */ static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { /* POW(10.0/(3.0*POW(6.0*M_PI*M_PI, 2.0/3.0)), 4.0/5.0) = (2/C_F)^(4/5) */ const FLOAT a1 = 0.297163728291293581339216378935; FLOAT t; t = r->t; /* we use a different definition of t */ r->f = a1*POW(t, 4.0/5.0); if(r->order < 1) return; r->dfdt = (t > 1e-10) ? a1*4.0/5.0*POW(t, -1.0/5.0) : 0.0; if(r->order < 2) return; r->d2fdt2 = (t > 1e-10) ? -a1*4.0/25.0*POW(t, -6.0/5.0) : 0.0; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_lta) = { XC_MGGA_X_LTA, XC_EXCHANGE, "Local tau approximation", XC_FAMILY_MGGA, {&xc_ref_Ernzerhof1999_911, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-3.0.0/src/references.h0000664000175000017500000003172112706113517012626 00000000000000/* This file is autogenerated. Please do not change it directly. Run instead ./get_references.pl */ /* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include extern func_reference_type xc_ref_Dirac1930_376; extern func_reference_type xc_ref_Bloch1929_545; extern func_reference_type xc_ref_Helbig2011_032503; extern func_reference_type xc_ref_Wigner1938_678; extern func_reference_type xc_ref_GellMann1957_364; extern func_reference_type xc_ref_Hedin1971_2064; extern func_reference_type xc_ref_Gunnarsson1976_4274; extern func_reference_type xc_ref_Slater1951_385; extern func_reference_type xc_ref_Gombas1967; extern func_reference_type xc_ref_vonBarth1972_1629; extern func_reference_type xc_ref_Vosko1980_1200; extern func_reference_type xc_ref_Perdew1981_5048; extern func_reference_type xc_ref_Perdew1981_5048_mod; extern func_reference_type xc_ref_Ortiz1994_1391; extern func_reference_type xc_ref_Ortiz1994_1391_err; extern func_reference_type xc_ref_Perdew1992_13244; extern func_reference_type xc_ref_Perdew1992_13244_mod; extern func_reference_type xc_ref_Proynov1994_7874; extern func_reference_type xc_ref_Ragot2004_7671; extern func_reference_type xc_ref_Goedecker1996_1703; extern func_reference_type xc_ref_Casula2006_245427; extern func_reference_type xc_ref_Loos2013_064108; extern func_reference_type xc_ref_Attaccalite2002_256601; extern func_reference_type xc_ref_Pittalis2008_195322; extern func_reference_type xc_ref_Thomas1927_542; extern func_reference_type xc_ref_Fermi1927_602; extern func_reference_type xc_ref_Lee1987_2377; extern func_reference_type xc_ref_Lacks1993_4681; extern func_reference_type xc_ref_Perdew1996_3865; extern func_reference_type xc_ref_Perdew1996_3865_err; extern func_reference_type xc_ref_Zhang1998_890; extern func_reference_type xc_ref_Perdew2008_136406; extern func_reference_type xc_ref_Xu2004_4068; extern func_reference_type xc_ref_Pedroza2009_201106; extern func_reference_type xc_ref_Ruzsinszky2009_763; extern func_reference_type xc_ref_Constantin2011_186406; extern func_reference_type xc_ref_Fabiano2010_113104; extern func_reference_type xc_ref_Klimes2010_022201; extern func_reference_type xc_ref_Tognetti2008_536; extern func_reference_type xc_ref_Tran2002_441; extern func_reference_type xc_ref_Laricchia2011_2439; extern func_reference_type xc_ref_delCampo2012_104108; extern func_reference_type xc_ref_Hammer1999_7413; extern func_reference_type xc_ref_Madsen2007_195108; extern func_reference_type xc_ref_Adamo2002_5933; extern func_reference_type xc_ref_Herman1969_807; extern func_reference_type xc_ref_Herman1969_827; extern func_reference_type xc_ref_Becke1986_4524; extern func_reference_type xc_ref_Becke1986_7184; extern func_reference_type xc_ref_Becke1988_3098; extern func_reference_type xc_ref_Tognetti2009_14415; extern func_reference_type xc_ref_Lee1991_768; extern func_reference_type xc_ref_Fuentealba1995_31; extern func_reference_type xc_ref_Thakkar1992_6920; extern func_reference_type xc_ref_Gill1996_433; extern func_reference_type xc_ref_Perdew1986_8800; extern func_reference_type xc_ref_Murray2009_2754; extern func_reference_type xc_ref_Perdew1991; extern func_reference_type xc_ref_Perdew1992_6671; extern func_reference_type xc_ref_Perdew1992_6671_err; extern func_reference_type xc_ref_Adamo1998_664; extern func_reference_type xc_ref_Lembarki1994_5328; extern func_reference_type xc_ref_Handy2001_403; extern func_reference_type xc_ref_Constantin2009_035125; extern func_reference_type xc_ref_Vitos2000_10046; extern func_reference_type xc_ref_Cooper2010_161104; extern func_reference_type xc_ref_DePristo1987_1425; extern func_reference_type xc_ref_Filatov1997_847; extern func_reference_type xc_ref_Wu2006_235116; extern func_reference_type xc_ref_Armiento2005_085108; extern func_reference_type xc_ref_Mattsson2008_084714; extern func_reference_type xc_ref_Mortensen2005_216401; extern func_reference_type xc_ref_Keal2003_3015; extern func_reference_type xc_ref_Haas2011_205117; extern func_reference_type xc_ref_Swart2009_094103; extern func_reference_type xc_ref_Perdew2009_026403; extern func_reference_type xc_ref_Perdew2009_026403_err; extern func_reference_type xc_ref_Constantin2011_233103; extern func_reference_type xc_ref_Lee1988_785; extern func_reference_type xc_ref_Miehlich1989_200; extern func_reference_type xc_ref_Perdew1986_8822; extern func_reference_type xc_ref_Langreth1981_446; extern func_reference_type xc_ref_Hu1985_391; extern func_reference_type xc_ref_Wilson1990_12930; extern func_reference_type xc_ref_Wilson1998_523; extern func_reference_type xc_ref_vanLeeuwen1994_2421; extern func_reference_type xc_ref_Schipper2000_1344; extern func_reference_type xc_ref_Becke1997_8554; extern func_reference_type xc_ref_Hamprecht1998_6264; extern func_reference_type xc_ref_Wilson2001_9233; extern func_reference_type xc_ref_Grimme2006_1787; extern func_reference_type xc_ref_Boese2004_3405; extern func_reference_type xc_ref_Keal2005_121103; extern func_reference_type xc_ref_Boese2000_1670; extern func_reference_type xc_ref_Boese2001_5497; extern func_reference_type xc_ref_Schmider1998_9624; extern func_reference_type xc_ref_Cohen2000_160; extern func_reference_type xc_ref_Menconi2001_3958; extern func_reference_type xc_ref_Boese2003_5965; extern func_reference_type xc_ref_Peverati2012_2310; extern func_reference_type xc_ref_Peverati2012_16187; extern func_reference_type xc_ref_Adamson1998_6; extern func_reference_type xc_ref_Schultz2005_11127; extern func_reference_type xc_ref_Zheng2009_808; extern func_reference_type xc_ref_Zhao2008_184109; extern func_reference_type xc_ref_Xu2004_2673; extern func_reference_type xc_ref_Dahlke2005_15677; extern func_reference_type xc_ref_Cohen2001_607; extern func_reference_type xc_ref_Tognetti2008_034101; extern func_reference_type xc_ref_Bremond2012_1184; extern func_reference_type xc_ref_Peverati2011_1991; extern func_reference_type xc_ref_Peverati2011_191102; extern func_reference_type xc_ref_Tozer1997_183; extern func_reference_type xc_ref_Tozer1998_2545; extern func_reference_type xc_ref_Tozer1998_3162; extern func_reference_type xc_ref_Handy1998_707; extern func_reference_type xc_ref_Heyd2003_8207; extern func_reference_type xc_ref_Heyd2003_8207_err; extern func_reference_type xc_ref_Ernzerhof1998_3313; extern func_reference_type xc_ref_Heyd2004_7274; extern func_reference_type xc_ref_Henderson2009_044108; extern func_reference_type xc_ref_Henderson2008_194105; extern func_reference_type xc_ref_Iikura2001_3540; extern func_reference_type xc_ref_Savin1995_327; extern func_reference_type xc_ref_Akinaga2008_348; extern func_reference_type xc_ref_Armiento2013_036402; extern func_reference_type xc_ref_Chiodo2012_126402; extern func_reference_type xc_ref_Swart2009_69; extern func_reference_type xc_ref_Filatov1997_603; extern func_reference_type xc_ref_Tsuneda1999_10664; extern func_reference_type xc_ref_Berland2014_035412; extern func_reference_type xc_ref_Vilhena2014; extern func_reference_type xc_ref_Pittalis2009_012503; extern func_reference_type xc_ref_Weizsacker1935_431; extern func_reference_type xc_ref_Kompaneets1956_427; extern func_reference_type xc_ref_Kirznits1957_115; extern func_reference_type xc_ref_Golden1957_604; extern func_reference_type xc_ref_Yonei1965_1051; extern func_reference_type xc_ref_Baltin1972_1176; extern func_reference_type xc_ref_Lieb1981_603; extern func_reference_type xc_ref_Acharya1980_6978; extern func_reference_type xc_ref_Gazquez1982_1467; extern func_reference_type xc_ref_Ludena1986; extern func_reference_type xc_ref_Ghosh1985_3307; extern func_reference_type xc_ref_Lacks1994_4446; extern func_reference_type xc_ref_Pearson1985_881; extern func_reference_type xc_ref_Pearson1983; extern func_reference_type xc_ref_OuYang1991_379; extern func_reference_type xc_ref_DePristo1987_438; extern func_reference_type xc_ref_Perdew1992_79; extern func_reference_type xc_ref_Vitos1998_12611; extern func_reference_type xc_ref_Vitos2000_052511; extern func_reference_type xc_ref_Ernzerhof2000_59; extern func_reference_type xc_ref_Meyer1976_898; extern func_reference_type xc_ref_Vela2009_244103; extern func_reference_type xc_ref_Vela2012_144115; extern func_reference_type xc_ref_Goerigk2010_107; extern func_reference_type xc_ref_Becke1993_5648; extern func_reference_type xc_ref_Stephens1994_11623; extern func_reference_type xc_ref_gaussianimplementation; extern func_reference_type xc_ref_Zhao2004_6908; extern func_reference_type xc_ref_Tognetti2007_381; extern func_reference_type xc_ref_Lu2013_64; extern func_reference_type xc_ref_Adamo1999_6158; extern func_reference_type xc_ref_Ernzerhof1999_5029; extern func_reference_type xc_ref_Cortona2012_086101; extern func_reference_type xc_ref_Bilc2008_165107; extern func_reference_type xc_ref_Adamo1997_242; extern func_reference_type xc_ref_Lynch2000_4811; extern func_reference_type xc_ref_Becke1993_1372; extern func_reference_type xc_ref_Krukau2006_224106; extern func_reference_type xc_ref_Yanai2004_51; extern func_reference_type xc_ref_Okuno2012_29; extern func_reference_type xc_ref_Ernzerhof1999_911; extern func_reference_type xc_ref_Tao2003_146401; extern func_reference_type xc_ref_Perdew2004_6898; extern func_reference_type xc_ref_Perdew2007_042506; extern func_reference_type xc_ref_Constantin2013_2256; extern func_reference_type xc_ref_Becke1989_3761; extern func_reference_type xc_ref_Becke2006_221101; extern func_reference_type xc_ref_Tran2009_226401; extern func_reference_type xc_ref_Rasanen2010_044112; extern func_reference_type xc_ref_VanVoorhis1998_400; extern func_reference_type xc_ref_Zhao2006_194101; extern func_reference_type xc_ref_Zhao2008_215; extern func_reference_type xc_ref_Zhao2006_13126; extern func_reference_type xc_ref_Boese2002_9559; extern func_reference_type xc_ref_Pittalis2007_235314; extern func_reference_type xc_ref_Pittalis2010_115108; extern func_reference_type xc_ref_Perdew1999_2544; extern func_reference_type xc_ref_Zhao2005_161103; extern func_reference_type xc_ref_Zhao2006_364; extern func_reference_type xc_ref_Zhao2008_1849; extern func_reference_type xc_ref_Peverati2011_2810; extern func_reference_type xc_ref_Peverati2012_117; extern func_reference_type xc_ref_Sun2012_051101; extern func_reference_type xc_ref_Sun2013_044113; extern func_reference_type xc_ref_Peverati2012_13171; extern func_reference_type xc_ref_Manby2000_7002; extern func_reference_type xc_ref_Becke1996_1040; extern func_reference_type xc_ref_Cancio2006_081202; extern func_reference_type xc_ref_Colle1975_329; extern func_reference_type xc_ref_Zhao2004_2715; extern func_reference_type xc_ref_Zhao2005_5656; extern func_reference_type xc_ref_Staroverov2003_12129; extern func_reference_type xc_ref_Csonka2010_3688; extern func_reference_type xc_ref_Weintraub2009_754; extern func_reference_type xc_ref_Reiher2001_48; extern func_reference_type xc_ref_Kohn1965_A1133; extern func_reference_type xc_ref_Zhao1993_918; extern func_reference_type xc_ref_Constantin2012_035130; extern func_reference_type xc_ref_Hamada2014_121103; extern func_reference_type xc_ref_Wellendorff2014_144107; extern func_reference_type xc_ref_Lundgaard; extern func_reference_type xc_ref_Odashima2009_798; extern func_reference_type xc_ref_Burke2014_4834; extern func_reference_type xc_ref_Chai2008_084106; extern func_reference_type xc_ref_Pernal2009_263201; extern func_reference_type xc_ref_Rohrdanz2009_054112; extern func_reference_type xc_ref_Mardirossian2014_9904; extern func_reference_type xc_ref_Mardirossian2015_074111; extern func_reference_type xc_ref_Seth2012_901; extern func_reference_type xc_ref_Vydrov2010_244103; extern func_reference_type xc_ref_Seth2013_2286; extern func_reference_type xc_ref_Chai2008_6615; extern func_reference_type xc_ref_Engel1993_13164; extern func_reference_type xc_ref_Yu2015_12146; extern func_reference_type xc_ref_Fabiano2013_673; extern func_reference_type xc_ref_Sun2015_685; extern func_reference_type xc_ref_Lin2004_365; extern func_reference_type xc_ref_Perez2015_3844; extern func_reference_type xc_ref_Gilbert1999_511; extern func_reference_type xc_ref_Karasiev2014_076403; extern func_reference_type xc_ref_Mardirossian2016; extern func_reference_type xc_ref_Yu2016_1280; extern func_reference_type xc_ref_Tsuneda1999_5656; extern func_reference_type xc_ref_Sun2015_036402; extern func_reference_type xc_ref_Hui2016_044114; extern func_reference_type xc_ref_Yu2016; extern func_reference_type xc_ref_Carmona2015_054105; extern func_reference_type xc_ref_Carmona2016_120; libxc-3.0.0/src/gga_x_hcth_a.c0000664000175000017500000000461712706113517013077 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_HCTH_A 34 /* HCTH-A */ static void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { const FLOAT beta = 0.0042, gamma = 6; const FLOAT c0 = 1.09878, c1 = -2.51173, c2 = 0.0156233; FLOAT x2, aux1, aux2, f1, f2, f3, df1, df2, df3, d2f1, d2f2, d2f3, d3f1, d3f2, d3f3, dd; x2 = x*x; f1 = beta/X_FACTOR_C*x2; f2 = 1.0 + gamma*beta*x*ASINH(x); f3 = beta*f2*f2; *f = c0 + c1*f1/f2 + c2*f1/f3; if(order < 1) return; aux1 = 1.0 + x2; aux2 = SQRT(aux1); df1 = 2.0*beta/X_FACTOR_C*x; df2 = gamma*beta*(ASINH(x) + x/aux2); df3 = 2.0*beta*f2*df2; *dfdx = c1*DFRACTION(f1, df1, f2, df2) + c2*DFRACTION(f1, df1, f3, df3); if(order < 2) return; d2f1 = 2.0*beta/X_FACTOR_C; d2f2 = gamma*beta*(2.0 + x2)/(aux1*aux2); d2f3 = 2.0*beta*(df2*df2 + f2*d2f2); *d2fdx2 = c1*D2FRACTION(f1, df1, d2f1, f2, df2, d2f2) + c2*D2FRACTION(f1, df1, d2f1, f3, df3, d2f3); if(order < 3) return; d3f1 = 0.0; d3f2 = -beta*gamma*x*(4.0 + x2)/(aux1*aux1*aux2); d3f3 = 2.0*beta*(3.0*df2*d2f2 + f2*d3f2); *d3fdx3 = c1*D3FRACTION(f1, df1, d2f1, d3f1, f2, df2, d2f2, d3f2) + c2*D3FRACTION(f1, df1, d2f1, d3f1, f3, df3, d2f3, d3f3); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_hcth_a) = { XC_GGA_X_HCTH_A, XC_EXCHANGE, "HCTH-A", XC_FAMILY_GGA, {&xc_ref_Hamprecht1998_6264, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_x_vmt.c0000664000175000017500000001275112706113517012455 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_VMT_PBE 71 /* Vela, Medel, and Trickey with mu = mu_PBE */ #define XC_GGA_X_VMT_GE 70 /* Vela, Medel, and Trickey with mu = mu_GE */ #define XC_GGA_X_VMT84_PBE 69 /* VMT{8,4} with constraint satisfaction with mu = mu_PBE */ #define XC_GGA_X_VMT84_GE 68 /* VMT{8,4} with constraint satisfaction with mu = mu_GE */ typedef struct{ FLOAT mu; FLOAT alpha; } gga_x_vmt_params; static void gga_x_vmt_init(XC(func_type) *p) { gga_x_vmt_params *params; assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_vmt_params)); params = (gga_x_vmt_params *) (p->params); switch(p->info->number){ case XC_GGA_X_VMT_PBE: params->mu = 0.2195149727645171; params->alpha = 0.002762; break; case XC_GGA_X_VMT_GE: params->mu = 10.0/81.0; params->alpha = 0.001553; break; case XC_GGA_X_VMT84_PBE: params->mu = 0.2195149727645171; params->alpha = 0.000074; break; case XC_GGA_X_VMT84_GE: params->mu = 10.0/81.0; params->alpha = 0.000023; break; default: fprintf(stderr, "Internal error in gga_x_vmt\n"); exit(1); } } void XC(gga_x_vmt_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT mu, alpha, ss, ss2, ss4, ss6, ss8, ss10, f0, g0, dg0, d2g0, d3g0; FLOAT num1, den1, dnum1, dden1, d2num1, d2den1, d3num1; assert(p->params != NULL); mu = ((gga_x_vmt_params *) (p->params))->mu; alpha = ((gga_x_vmt_params *) (p->params))->alpha; ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; f0 = EXP(-alpha*ss2); num1 = mu*ss2*f0; den1 = 1.0 + mu*ss2; *f = 1.0 + num1/den1; if(p->info->number == XC_GGA_X_VMT84_PBE || p->info->number == XC_GGA_X_VMT84_GE){ g0 = EXP(-alpha*ss4); *f += (1.0 - g0)/ss2 - 1.0 + g0; } if(order < 1) return; ss6 = ss2*ss4; dnum1 = -2.0*mu*ss*(alpha*ss2 - 1.0)*f0; dden1 = 2.0*mu*ss; *dfdx = DFRACTION(num1, dnum1, den1, dden1); if(p->info->number == XC_GGA_X_VMT84_PBE || p->info->number == XC_GGA_X_VMT84_GE){ dg0 = -4.0*alpha*ss*ss2*g0; *dfdx += DFRACTION(1.0 - g0, -dg0, ss2, 2.0*ss) + dg0; } *dfdx *= X2S; if(order < 2) return; ss8 = ss2*ss6; ss10 = ss2*ss8; d2num1 = 2.0*mu*(1.0 + alpha*ss2*(2.0*alpha*ss2 - 5.0))*f0; d2den1 = 2.0*mu; *d2fdx2 = D2FRACTION(num1, dnum1, d2num1, den1, dden1, d2den1); if(p->info->number == XC_GGA_X_VMT84_PBE || p->info->number == XC_GGA_X_VMT84_GE){ d2g0 = 4.0*alpha*ss2*(4.0*alpha*ss4 - 3.0)*g0; *d2fdx2 += D2FRACTION(1.0 - g0, -dg0, -d2g0, ss2, 2.0*ss, 2.0) + d2g0; } *d2fdx2 *= X2S*X2S; if(order < 3) return; d3num1 = -4.0*alpha*mu*ss*(6.0 + alpha*ss2*(2.0*alpha*ss2 - 9.0))*f0; *d3fdx3 = D3FRACTION(num1, dnum1, d2num1, d3num1, den1, dden1, d2den1, 0.0); if(p->info->number == XC_GGA_X_VMT84_PBE || p->info->number == XC_GGA_X_VMT84_GE){ d3g0 = -8.0*alpha*ss*(3.0 + 2.0*alpha*ss4*(4.0*alpha*ss4 - 9.0))*g0; *d3fdx3 += D3FRACTION(1.0 - g0, -dg0, -d2g0, -d3g0, ss2, 2.0*ss, 2.0, 0.0) + d3g0; } *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_vmt_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_vmt_pbe) = { XC_GGA_X_VMT_PBE, XC_EXCHANGE, "Vela, Medel, and Trickey with mu = mu_PBE", XC_FAMILY_GGA, {&xc_ref_Vela2009_244103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_vmt_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_vmt_ge) = { XC_GGA_X_VMT_GE, XC_EXCHANGE, "Vela, Medel, and Trickey with mu = mu_GE", XC_FAMILY_GGA, {&xc_ref_Vela2009_244103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_vmt_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_vmt84_pbe) = { XC_GGA_X_VMT84_PBE, XC_EXCHANGE, "VMT{8,4} with constraint satisfaction with mu = mu_PBE", XC_FAMILY_GGA, {&xc_ref_Vela2012_144115, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_vmt_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_vmt84_ge) = { XC_GGA_X_VMT84_GE, XC_EXCHANGE, "VMT{8,4} with constraint satisfaction with mu = mu_GE", XC_FAMILY_GGA, {&xc_ref_Vela2012_144115, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_vmt_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/mgga_xc_b97mv.c0000664000175000017500000002127012706113517013127 00000000000000/* Copyright (C) 2015 Narbe Mardirossian and Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_XC_B97M_V 254 /* Mardirossian and Head-Gordon */ #define XC_HYB_MGGA_XC_WB97M_V 531 /* Mardirossian and Head-Gordon */ #define WMAX 7 #define UMAX 5 #define NPAR 6 /* Sparse datatype for functionals */ typedef struct { /* Value of matrix element */ FLOAT val; /* row */ int i; /* column */ int j; } b97_parameter_t; static const b97_parameter_t b97mv_params[][NPAR] = { { /* x */ { 1.000, 0, 0}, { 1.308, 0, 1}, { 1.901, 0, 2}, { 0.416, 1, 0}, { 3.070, 1, 1}, { 0.0, 0, 0} /* dummy entry */ }, { /* css */ { 1.000, 0, 0}, { -1.855, 0, 2}, { -5.668, 1, 0}, {-20.497, 3, 2}, {-20.364, 4, 2}, { 0.0, 0, 0} /* dummy entry */ }, { /* cos */ { 1.000, 0, 0}, { 1.573, 0, 1}, { -6.298, 0, 3}, { 2.535, 1, 0}, { -6.427, 3, 2}, { 0.0, 0, 0} /* dummy entry */ } }; static const b97_parameter_t wb97mv_params[][NPAR] = { { /* x */ { 0.85, 0, 0}, { 1.007, 0, 1}, { 0.259, 1, 0}, { 0.0, 0, 0}, /* dummy entry */ { 0.0, 0, 0}, /* dummy entry */ { 0.0, 0, 0} /* dummy entry */ }, { /* css */ { 0.443, 0, 0}, { -1.437, 0, 4}, { -4.535, 1, 0}, { -3.39, 2, 0}, { 4.278, 4, 3}, { 0.0, 0, 0} /* dummy entry */ }, { /* cos */ { 1.000, 0, 0}, { 1.358, 1, 0}, { 2.924, 2, 0}, { -8.812, 2, 1}, { -1.39, 6, 0}, { 9.142, 6, 1} } }; typedef struct{ const b97_parameter_t (*cc)[NPAR]; } mgga_xc_b97mv_params; static void mgga_xc_b97mv_init(XC(func_type) *p) { mgga_xc_b97mv_params *params; assert(p != NULL); p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_X, XC_POLARIZED); XC(func_init)(p->func_aux[1], XC_LDA_C_PW_MOD, XC_POLARIZED); assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_xc_b97mv_params)); params = (mgga_xc_b97mv_params *) p->params; /* Non-local correlation parameters */ p->nlc_b = 6.0; p->nlc_C = 0.01; switch(p->info->number){ case XC_MGGA_XC_B97M_V: params -> cc = b97mv_params; break; case XC_HYB_MGGA_XC_WB97M_V: params -> cc = wb97mv_params; p->cam_omega = 0.3; XC(lda_x_set_params)(p->func_aux[0], 4.0/3.0, XC_NON_RELATIVISTIC, 0.3); p->cam_alpha = 1.0; p->cam_beta = -(1.0 - 0.15); p->nlc_b = 6.0; p->nlc_C = 0.01; break; default: fprintf(stderr, "Internal error in mgga_xc_b97mv\n"); exit(1); } } /* tau (t) is defined here without the factor 1/2 */ static void XC(mgga_b97mv_g)(const b97_parameter_t C[NPAR], FLOAT gamma, int order, FLOAT x, FLOAT t, FLOAT *g, FLOAT *dgdx, FLOAT *dgdt, int os) { FLOAT x2, denom, u, w, dgdu, dudx, dgdw, dwdt; FLOAT up[UMAX+1]; FLOAT wp[WMAX+1]; int i, j; x2 = x*x; denom = 1.0 + gamma*x2; u = gamma*x2/denom; /* different definition of w for opposite spin */ if(os) w = (t-1.0)/(t+1.0); else w = (2.0*K_FACTOR_C - t)/(2.0*K_FACTOR_C + t); /* calculate u^i. Array is offset by 1 to avoid if clause for derivative */ up[0]=0.0; up[1]=1.0; for(i=1;iparams; /* first we get the parallel and perpendicular LDAs */ XC(lda_stoll) (pt->func_aux[0], XC(lda_x_func), r->dens, r->zeta, r->order, lda_x); XC(lda_stoll) (pt->func_aux[1], XC(lda_c_pw_func), r->dens, r->zeta, r->order, lda_pw); /* initialize to zero */ r->f = 0.0; if(r->order >= 1){ r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = r->dfdxt = 0.0; r->dfdus[0] = r->dfdus[1] = r->dfdts[0] = r->dfdts[1] = 0.0; } if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = r->d2fdxtxs[1] = r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } /* now we calculate the g functions for exchange and parallel correlation */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(r->dens*opz < 2.0*pt->info->min_dens) { cos=0; continue; } XC(mgga_b97mv_g)(params->cc[0], gamma[0], r->order, r->xs[is], 2.0*r->ts[is], &gx, &dgxdx, &dgxdt, 0); XC(mgga_b97mv_g)(params->cc[1], gamma[1], r->order, r->xs[is], 2.0*r->ts[is], &gcss, &dgcssdx, &dgcssdt, 0); r->f += lda_x[is].zk*gx + lda_pw[is].zk*gcss; if(r->order < 1) continue; r->dfdrs += lda_x[is].dedrs * gx + lda_pw[is].dedrs * gcss; r->dfdz += lda_x[is].dedz * gx + lda_pw[is].dedz * gcss; r->dfdxs[is] += lda_x[is].zk * dgxdx + lda_pw[is].zk * dgcssdx; r->dfdts[is] += lda_x[is].zk * (2.0*dgxdt) + lda_pw[is].zk * (2.0*dgcssdt); } /* and now we add the opposite-spin contribution */ if(cos) { aux = r->xs[0]*r->xs[0] + r->xs[1]*r->xs[1]; aux12 = SQRT(aux); x_avg = aux12/M_SQRT2; for(is=0;is<2;is++) t[is] = K_FACTOR_C/r->ts[is]; t_avg = (t[0] + t[1])/2.0; XC(mgga_b97mv_g)(params->cc[2], gamma[2], r->order, x_avg, t_avg, &gcos, &dgcosdx, &dgcosdt, 1); r->f += lda_pw[2].zk*gcos; if(r->order < 1) return; dx_avgdxs[0] = r->xs[0]/(aux12*M_SQRT2); dx_avgdxs[1] = r->xs[1]/(aux12*M_SQRT2); r->dfdrs += lda_pw[2].dedrs * gcos; r->dfdz += lda_pw[2].dedz * gcos; r->dfdxs[0] += lda_pw[2].zk * dgcosdx * dx_avgdxs[0]; r->dfdxs[1] += lda_pw[2].zk * dgcosdx * dx_avgdxs[1]; r->dfdts[0] += lda_pw[2].zk * dgcosdt * (-K_FACTOR_C/(2.0*r->ts[0]*r->ts[0])); r->dfdts[1] += lda_pw[2].zk * dgcosdt * (-K_FACTOR_C/(2.0*r->ts[1]*r->ts[1])); } } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_xc_b97m_v) = { XC_MGGA_XC_B97M_V, XC_EXCHANGE_CORRELATION, "B97M-V exchange-correlation functional", XC_FAMILY_MGGA, {&xc_ref_Mardirossian2015_074111, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_VV10 | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_xc_b97mv_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_hyb_mgga_xc_wb97m_v) = { XC_HYB_MGGA_XC_WB97M_V, XC_EXCHANGE_CORRELATION, "wB97M-V exchange-correlation functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Mardirossian2016, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_VV10 | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_xc_b97mv_init, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/gga_c_am05.c0000664000175000017500000000713312706113517012362 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_AM05 135 /* Armiento & Mattsson 05 correlation */ static void gga_c_am05_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT am05_alpha = 2.804; const FLOAT am05_gamma = 0.8098; XC(lda_work_t) pw; FLOAT sfact; int is; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); sfact = (p->nspin == XC_POLARIZED) ? 1.0 : 2.0; r->f = 0.0; if(r->order > 0) r->dfdrs = r->dfdz = r->dfdxt = 0.0; if(r->order > 1){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdz2 = r->d2fdzxt = r->d2fdxt2 = 0.0; r->d2fdxs2[1] = 0.0; } for(is=0; isnspin; is++){ FLOAT ss, ff, dff, d2ff, XX, dXX, d2XX; FLOAT sign[2] = {1.0, -1.0}; int js; ss = X2S*r->xs[is]; XX = 1.0/(1.0 + am05_alpha*ss*ss); ff = XX + (1.0 - XX)*am05_gamma; r->f += sfact*pw.zk*(1.0 + sign[is]*r->zeta)*ff/2.0; if(r->order < 1) continue; dXX = -2.0*am05_alpha*ss * XX*XX*X2S; dff = dXX*(1.0 - am05_gamma); r->dfdrs += sfact*pw.dedrs*(1.0 + sign[is]*r->zeta)*ff/2.0; r->dfdxs[is] = pw.zk*(1.0 + sign[is]*r->zeta)*dff/2.0; if(p->nspin == XC_POLARIZED) r->dfdz += (pw.dedz*(1.0 + sign[is]*r->zeta) + pw.zk*sign[is])*ff/2.0; if(r->order < 2) continue; js = (is == 0) ? 0 : 2; d2XX = 2.0*am05_alpha*(3.0*am05_alpha*ss*ss - 1.0)*(XX*XX*XX)*(X2S*X2S); d2ff = d2XX*(1.0 - am05_gamma); r->d2fdrs2 += sfact*pw.d2edrs2*(1.0 + sign[is]*r->zeta)*ff/2.0; r->d2fdrsxs[is] = pw.dedrs*(1.0 + sign[is]*r->zeta)*dff/2.0; r->d2fdxtxs[is] = 0.0; r->d2fdxs2[js] = pw.zk*(1.0 + sign[is]*r->zeta)*d2ff/2.0; if(p->nspin == XC_POLARIZED){ r->d2fdrsz += (pw.d2edrsz*(1.0 + sign[is]*r->zeta) + pw.dedrs*sign[is])*ff/2.0; r->d2fdz2 += (pw.d2edz2 *(1.0 + sign[is]*r->zeta) + 2.0*pw.dedz *sign[is])*ff/2.0; r->d2fdzxs[is] = (pw.dedz *(1.0 + sign[is]*r->zeta) + pw.zk *sign[is])*dff/2.0; }else r->d2fdzxs[is] = 0.0; } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_am05) = { XC_GGA_C_AM05, XC_CORRELATION, "Armiento & Mattsson 05", XC_FAMILY_GGA, {&xc_ref_Armiento2005_085108, &xc_ref_Mattsson2008_084714, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-27, 1e-32, 0.0, 1e-32, gga_c_am05_init, NULL, NULL, /* this is not an LDA */ work_gga_c, NULL }; libxc-3.0.0/src/xc_f.c0000664000175000017500000003165612706113517011426 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "config.h" #ifdef HAVE_FORTRAN #include "xc.h" #include "string_f.h" /* xc_config.h needs to be included to use FLOAT and related macros*/ #include "xc_config.h" /* version */ void XC_FC_FUNC(f90_version, F90_VERSION) (int *major, int *minor, int *micro) { XC(version)(major, minor, micro); } void XC_FC_FUNC(f90_version_string, F90_VERSIN_STRING) (STR_F_TYPE version_string STR_ARG1) { const char *version; version = XC(version_string)(); TO_F_STR1(version, version_string); } /* info */ CC_FORTRAN_INT XC_FC_FUNC(f90_info_number, F90_INFO_NUMBER) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->number; } CC_FORTRAN_INT XC_FC_FUNC(f90_info_kind, F90_INFO_KIND) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->kind; } void XC_FC_FUNC(f90_info_name, F90_INFO_NAME) (void **info, STR_F_TYPE s STR_ARG1) { TO_F_STR1(((XC(func_info_type) *)(*info))->name, s); } CC_FORTRAN_INT XC_FC_FUNC(f90_info_family, F90_INFO_FAMILY) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->family; } CC_FORTRAN_INT XC_FC_FUNC(f90_info_flags, F90_INFO_FLAGS) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->flags; } void XC_FC_FUNC(f90_info_refs, F90_INFO_REFS) (void **info, CC_FORTRAN_INT *number, STR_F_TYPE ref_f STR_ARG1) { XC(func_info_type) *func_p = (XC(func_info_type) *)(*info); assert(*number >=0 && *number < 5); if(func_p->refs[*number] == NULL){ *number = -1; return; } TO_F_STR1(func_p->refs[*number]->ref, ref_f); (*number)++; fflush(stdout); } void XC_FC_FUNC(f90_functional_get_name, F90_FUNCTIONAL_GET_NAME) (CC_FORTRAN_INT *func_number, STR_F_TYPE func_string STR_ARG1) { char *name; name = XC(functional_get_name)(*func_number); if ( name == NULL ) name = strdup("unknown"); TO_F_STR1(name, func_string); free(name); } CC_FORTRAN_INT XC_FC_FUNC(f90_functional_get_number, F90_FUNCTIONAL_GET_NUMBER) (STR_F_TYPE func_string STR_ARG1) { char *name; int ret; TO_C_STR1(func_string, name); ret = XC(functional_get_number)(name); free(name); return (CC_FORTRAN_INT) ret; } /* functionals */ CC_FORTRAN_INT XC_FC_FUNC(f90_family_from_id, F90_FAMILY_FROM_ID) (CC_FORTRAN_INT *functional) { return (CC_FORTRAN_INT) XC(family_from_id)((int) (*functional), NULL, NULL); } /* Standard initialization */ void XC_FC_FUNC(f90_func_init, F90_FUNC_INIT) (void **p, void **info, CC_FORTRAN_INT *functional, CC_FORTRAN_INT *nspin) { XC(func_type) *func_p; func_p = (XC(func_type) *)malloc(sizeof(XC(func_type))); XC(func_init)(func_p, (int) (*functional), (int) (*nspin)); *p = (void *) func_p; *info = (void *)(func_p->info); } void XC_FC_FUNC(f90_func_end, F90_FUNC_END) (void **p) { XC(func_end)((XC(func_type) *)(*p)); free(*p); *p = NULL; } /* LDAs */ void XC_FC_FUNC(f90_lda, F90_LDA) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3) { XC(lda)((XC(func_type) *)(*p), *np, rho, zk, vrho, v2rho2, v3rho3); } void XC_FC_FUNC(f90_lda_exc, F90_LDA_EXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *zk) { XC(lda)((XC(func_type) *)(*p), *np, rho, zk, NULL, NULL, NULL); } void XC_FC_FUNC(f90_lda_exc_vxc, F90_LDA_EXC_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *zk, FLOAT *vrho) { XC(lda)((XC(func_type) *)(*p), *np, rho, zk, vrho, NULL, NULL); } void XC_FC_FUNC(f90_lda_vxc, F90_LDA_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *vrho) { XC(lda)((XC(func_type) *)(*p), *np, rho, NULL, vrho, NULL, NULL); } void XC_FC_FUNC(f90_lda_vxc_fxc, F90_LDA_VXC_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *vrho, FLOAT *v2rho2) { XC(lda)((XC(func_type) *)(*p), *np, rho, NULL, vrho, v2rho2, NULL); } void XC_FC_FUNC(f90_lda_fxc, F90_LDA_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *v2rho2) { XC(lda)((XC(func_type) *)(*p), *np, rho, NULL, NULL, v2rho2, NULL); } void XC_FC_FUNC(f90_lda_kxc, F90_LDA_KXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *v3rho3) { XC(lda)((XC(func_type) *)(*p), *np, rho, NULL, NULL, NULL, v3rho3); } /* Now come some special initializations */ /* parameter of LDA_1D */ void XC_FC_FUNC(f90_lda_x_1d_set_par, F90_LDA_X_1D_SET_PAR) (void **p, CC_FORTRAN_INT *interaction, FLOAT *bb) { XC(lda_x_1d_set_params)((XC(func_type) *)(*p), *interaction, *bb); } /* parameter of Xalpha */ void XC_FC_FUNC(f90_lda_c_xalpha_set_par, F90_LDA_C_XALPHA_SET_PAR) (void **p, FLOAT *alpha) { XC(lda_c_xalpha_set_params)((XC(func_type) *)(*p), *alpha); } /* relativistic option of LDA_X */ void XC_FC_FUNC(f90_lda_x_set_par, F90_LDA_X_SET_PAR) (void **p, FLOAT *alpha, CC_FORTRAN_INT *relativistic, FLOAT *omega) { XC(lda_x_set_params)((XC(func_type) *)(*p), *alpha, *relativistic, *omega); } /* parameter of CSC */ void XC_FC_FUNC(f90_lda_c_1d_csc_set_par, F90_LDA_C_1D_CSC_SET_PAR) (void **p, CC_FORTRAN_INT *interaction, FLOAT *bb) { XC(lda_c_1d_csc_set_params)((XC(func_type) *)(*p), *interaction, *bb); } /* parameter of PRM */ void XC_FC_FUNC(f90_lda_c_2d_prm_set_par, F90_LDA_C_2D_PRM_SET_PAR) (void **p, FLOAT *N) { XC(lda_c_2d_prm_set_params)((XC(func_type) *)(*p), *N); } /* Parameter of KSDT (temperature in Kelvin) */ void XC_FC_FUNC(f90_lda_xc_ksdt_set_par, F90_LDA_XC_KSDT_SET_PAR) (void **p, FLOAT *T) { XC(lda_xc_ksdt_set_params)((XC(func_type) *)(*p), *T); } /* GGAs */ void XC_FC_FUNC(f90_gga, F90_GGA) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3); } void XC_FC_FUNC(f90_gga_exc, F90_GGA_EXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *zk) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, zk, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_exc_vxc, F90_GGA_EXC_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, zk, vrho, vsigma, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_vxc, F90_GGA_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *vrho, FLOAT *vsigma) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, NULL, vrho, vsigma, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_vxc_fxc, F90_GGA_VXC_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, NULL, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_fxc, F90_GGA_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, NULL, NULL, NULL, v2rho2, v2rhosigma, v2sigma2, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_kxc, F90_GGA_KXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, NULL, NULL, NULL, NULL, NULL, NULL, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3); } /* the van Leeuwen & Baerends functional is special */ void XC_FC_FUNC(f90_gga_lb_set_par, F90_GGA_LB_SET_PAR) (void **p, CC_FORTRAN_INT *modified, FLOAT *threshold, FLOAT *ip, FLOAT *qtot) { XC(gga_lb_set_params)((XC(func_type) *)(*p), *modified, *threshold, *ip, *qtot); } void XC_FC_FUNC(f90_gga_lb_modified, F90_GGA_LB_MODIFIED) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *r, FLOAT *vrho) { XC(gga_lb_modified)((XC(func_type) *)(*p), *np, rho, sigma, *r, vrho); } void XC_FC_FUNC(f90_gga_x_wpbeh_set_par, F90_GGA_X_WPBEH_SET_PAR) (void **p, FLOAT *omega) { XC(gga_x_wpbeh_set_params)((XC(func_type) *)(*p), *omega); } void XC_FC_FUNC(f90_gga_x_hjs_set_par, F90_GGA_X_HJS_SET_PAR) (void **p, FLOAT *omega) { XC(gga_x_hjs_set_params)((XC(func_type) *)(*p), *omega); } void XC_FC_FUNC(f90_gga_ak13_get_asymptotic, F90_GGA_AK13_GET_ASYMPTOTIC) (FLOAT *homo, FLOAT *asymp) { *asymp = XC(gga_ak13_get_asymptotic)(*homo); } void XC_FC_FUNC(f90_hyb_exx_coef, F90_HYB_EXX_COEF) (void **p, FLOAT *coef) { *coef = XC(hyb_exx_coef)((XC(func_type) *)(*p)); } void XC_FC_FUNC(f90_hyb_cam_coef, F90_HYB_CAM_COEF) (void **p, FLOAT *omega, FLOAT *alpha, FLOAT *beta) { XC(hyb_cam_coef)((XC(func_type) *)(*p), omega, alpha, beta); } void XC_FC_FUNC(f90_hyb_gga_xc_hse_set_par, F90_HYB_GGA_XC_HSE_SET_PAR) (void **p, FLOAT *beta, FLOAT *omega) { XC(hyb_gga_xc_hse_set_params)((XC(func_type) *)(*p), *beta, *omega); } void XC_FC_FUNC(f90_hyb_gga_xc_pbeh_set_par, F90_HYB_GGA_XC_PBEH_SET_PAR) (void **p, FLOAT *alpha) { XC(hyb_gga_xc_pbeh_set_params)((XC(func_type) *)(*p), *alpha); } /* meta-GGAs */ void XC_FC_FUNC(f90_mgga, F90_MGGA) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } void XC_FC_FUNC(f90_mgga_exc, F90_MGGA_EXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *zk) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, zk, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_mgga_exc_vxc, F90_MGGA_EXC_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_mgga_vxc, F90_MGGA_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, NULL, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_mgga_vxc_fxc, F90_MGGA_VXC_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, NULL, vrho, vsigma, vlapl, vtau, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } void XC_FC_FUNC(f90_mgga_fxc, F90_MGGA_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, NULL, NULL, NULL, NULL, NULL, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } /* parameter of TP09 */ void XC_FC_FUNC(f90_mgga_x_tb09_set_par, F90_MGGA_X_TB09_SET_PAR) (void **p, FLOAT *cc) { XC(mgga_x_tb09_set_params)((XC(func_type) *)(*p), *cc); } #endif libxc-3.0.0/src/gga_xc_vv10.c0000664000175000017500000000445712706113517012612 00000000000000/* Copyright (C) 2015 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_XC_VV10 255 /* Vydrov and Van Voorhis */ #define XC_HYB_GGA_XC_LC_VV10 469 /* Vydrov and Van Voorhis */ static void gga_xc_vv10_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_RPW86, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->nlc_b = 5.9; p->nlc_C = 0.0093; } static void hyb_gga_xc_lc_vv10_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_HJS_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_omega = 0.45; p->cam_alpha = 1.0; p->cam_beta = -1.0; p->nlc_b = 6.3; p->nlc_C = 0.0089; XC(gga_x_wpbeh_set_params)(p->func_aux[0], p->cam_omega); } const XC(func_info_type) XC(func_info_gga_xc_vv10) = { XC_GGA_XC_VV10, XC_EXCHANGE_CORRELATION, "Vydrov and Van Voorhis", XC_FAMILY_GGA, {&xc_ref_Vydrov2010_244103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_VV10 | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_vv10_init, NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_lc_vv10) = { XC_HYB_GGA_XC_LC_VV10, XC_EXCHANGE_CORRELATION, "Vydrov and Van Voorhis", XC_FAMILY_HYB_GGA, {&xc_ref_Vydrov2010_244103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_VV10 | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_lc_vv10_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/mgga_x_pkzb.c0000664000175000017500000000443112706113517012766 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_PKZB 213 /* Perdew, Kurth, Zupan, and Blaha */ static const FLOAT kappa = 0.804; static void Eq_14(FLOAT pp, FLOAT qt, int order, FLOAT *xx, FLOAT *dxxdpp, FLOAT *dxxdqt) { static const FLOAT a1 = 10.0/81.0, a2 = 146.0/2025.0, a3 = -73.0/405.0, a4 = 0.131957187845257783631757384393; /* DD + 100.0/(81.0*81.0*kappa); */ *xx = a1*pp + a2*qt*qt + a3*qt*pp + a4*pp*pp; if(order < 1) return; *dxxdpp = a1 + a3*qt + 2.0*a4*pp; *dxxdqt = 2.0*a2*qt + a3*pp; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT x2s2, pp, rr, qt, xx, dxxdpp, dxxdqt; FLOAT kpxx, k2, dqtdrr, dqtdpp, dfdxx; x2s2 = X2S*X2S; k2 = kappa*kappa; pp = x2s2*r->x*r->x; rr = x2s2*r->t; qt = 6.0*rr - 9.0/20.0 - pp/12.0; Eq_14(pp, qt, r->order, &xx, &dxxdpp, &dxxdqt); kpxx = kappa + xx; r->f = 1.0 + kappa - k2/kpxx; if(r->order < 1) return; dqtdrr = 6.0; dqtdpp = -1.0/12.0; dfdxx = k2/(kpxx*kpxx); r->dfdx = dfdxx*(dxxdpp + dxxdqt*dqtdpp)*2.0*x2s2*r->x; r->dfdt = dfdxx*dxxdqt*dqtdrr*x2s2; r->dfdu = 0.0; if(r->order < 2) return; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_pkzb) = { XC_MGGA_X_PKZB, XC_EXCHANGE, "Perdew, Kurth, Zupan, and Blaha", XC_FAMILY_MGGA, {&xc_ref_Perdew1999_2544, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_x, }; libxc-3.0.0/src/xc_config.h0000664000175000017500000000402112706113517012435 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifdef SINGLE_PRECISION # define FLOAT float # define POW powf # define LOG logf # define ABS fabsf # define EXP expf # define ERF erff # define ERFC erfcf # define SIN sinf # define COS cosf # define TAN tanf # define ATAN atanf # define ATAN2 atan2f # define ASINH asinhf #ifdef HAVE_SQRTF # define SQRT sqrtf #else # define SQRT sqrt #endif #ifdef HAVE_CBRTF #define CBRT cbrtf #elif defined(HAVE_CBRT) #define CBRT cbrt #else #define CBRT(x) powf((x), 1.0/3.0) #endif # define XC(x) xc_s_ ## x # define XC_U(X) XC_S_ ## X # define FLOAT_EPSILON FLT_EPSILON # define FLOAT_MIN FLT_MIN # define FLOAT_MAX FLT_MAX #else /* Double precision */ # define FLOAT double # define POW pow # define LOG log # define ABS fabs # define EXP exp # define ERF erf # define ERFC erfc # define SIN sin # define COS cos # define TAN tan # define ATAN atan # define ATAN2 atan2 # define ASINH asinh # define SQRT sqrt #ifdef HAVE_CBRT #define CBRT cbrt #else #define CBRT(x) pow((x), 1.0/3.0) #endif # define XC(x) xc_ ## x # define XC_U(X) XC_ ## X # define FLOAT_EPSILON DBL_EPSILON # define FLOAT_MIN DBL_MIN # define FLOAT_MAX DBL_MAX #endif #define XC_FC_FUNC2(a,b) FC_FUNC_(a,b) #define XC_FC_FUNC(a,b) XC_FC_FUNC2(XC(a), XC_U(b)) libxc-3.0.0/src/work_mgga_x.c0000664000175000017500000001354212706113517013005 00000000000000/* Copyright (C) 2006-2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /************************************************************************ This file is to be included in meta GGA exchange functionals. As often these functionals are written as a function of s = |grad n|/n^(4/3) and tau, this routine performs the necessary conversions between a functional of s and tau and of rho. ************************************************************************/ #include #include #ifndef XC_DIMENSIONS # define XC_DIMENSIONS 3 #endif static void work_mgga_x(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga_work_x_t) r; FLOAT sfact, sfact2, dens, x_factor_c; int is, ip; int has_tail; /* WARNING: derivatives are _not_ OK for 2 dimensions */ #if XC_DIMENSIONS == 2 const FLOAT cnst_rs = 1.0/M_SQRTPI; x_factor_c = X_FACTOR_2D_C; #else /* three dimensions */ const FLOAT cnst_rs = RS_FACTOR; x_factor_c = X_FACTOR_C; #endif /* initialize everything to zero */ memset(&r, 0, sizeof(r)); r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(r.order < 0) return; sfact = (p->nspin == XC_POLARIZED) ? 1.0 : 2.0; sfact2 = sfact*sfact; has_tail = 0; switch(p->info->number){ case XC_MGGA_X_BR89: case XC_MGGA_X_BJ06: case XC_MGGA_X_TB09: case XC_MGGA_X_RPP09: has_tail = 1; break; } for(ip = 0; ip < np; ip++){ XC(rho2dzeta)(p->nspin, rho, &dens, &r.zeta); if(dens < p->info->min_dens) goto end_ip_loop; r.rs = cnst_rs*POW(dens, -1.0/XC_DIMENSIONS); for(is=0; isnspin; is++){ FLOAT lrho, rho1D, rho2pD_D, lsigma, gdm, lnr2, ltau; int js = (is == 0) ? 0 : 2; int ls = (is == 0) ? 0 : 3; int ks = (is == 0) ? 0 : 5; if((!has_tail && (rho[is] < p->info->min_dens || tau[is] < p->info->min_tau)) || (rho[is] == 0.0)) continue; lsigma= max(sigma[js]/sfact2, p->info->min_grad*p->info->min_grad); gdm = SQRT(lsigma); lrho = rho[is]/sfact; rho1D = POW(lrho, 1.0/XC_DIMENSIONS); rho2pD_D = lrho*rho1D*rho1D; r.x = gdm/(lrho*rho1D); ltau = tau[is]/sfact; r.t = ltau/rho2pD_D; /* tau/rho^((2+D)/D) */ lnr2 = lapl[is]/sfact; /* this can be negative */ r.u = lnr2/rho2pD_D; /* lapl/rho^((2+D)/D) */ func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk += -sfact*x_factor_c*(lrho*rho1D)*r.f; if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[is] = -x_factor_c*rho1D*(-r.rs*r.dfdrs + 4.0/3.0*(r.f - r.dfdx*r.x) - 5.0/3.0*(r.dfdt*r.t + r.dfdu*r.u)); vtau[is] = -x_factor_c*r.dfdt/rho1D; vlapl[is] = -x_factor_c*r.dfdu/rho1D; if(gdm>p->info->min_grad) vsigma[js] = -x_factor_c*(rho1D*lrho)*r.dfdx*r.x/(2.0*sfact*lsigma); } /* WARNING: terms with rs not implemented yet */ if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[js] = -x_factor_c/(9.0*sfact*rho1D*rho1D)* (4.0*r.f - 4.0*r.x*r.dfdx + 4.0*4.0*r.x*r.x*r.d2fdx2 + 5.0*5.0*r.t*r.t*r.d2fdt2 + 5.0*5.0*r.u*r.u*r.d2fdu2 + 2.0*5.0*(4.0*r.x*r.t*r.d2fdxt + 4.0*r.x*r.u*r.d2fdxu + 5.0*r.t*r.u*r.d2fdtu)); v2lapl2[js] = -x_factor_c*r.d2fdu2/(sfact*rho1D*rho2pD_D); v2tau2[js] = -x_factor_c*r.d2fdt2/(sfact*rho1D*rho2pD_D); v2rholapl[ls] = -x_factor_c*rho1D/(3.0*sfact*rho2pD_D)* (4.0*r.dfdu - 4.0*r.x*r.d2fdxu - 5.0*r.t*r.d2fdtu - 5.0*(r.dfdu + r.u*r.d2fdu2)); v2rhotau[ls] = -x_factor_c*rho1D/(3.0*sfact*rho2pD_D)* (4.0*r.dfdt - 4.0*r.x*r.d2fdxt - 5.0*r.u*r.d2fdtu - 5.0*(r.dfdt + r.t*r.d2fdt2)); v2lapltau[ls] = -x_factor_c*r.d2fdtu/(rho1D*rho2pD_D); if(gdm > p->info->min_grad){ v2sigma2[ks] = -x_factor_c*(rho1D*lrho)/(4.0*sfact2*sfact*lsigma*lsigma)* (r.d2fdx2*r.x*r.x - r.dfdx*r.x); v2rhosigma[ks] = -x_factor_c*rho1D*r.x/(3.0*2.0*sfact2*lsigma)* (-4.0*r.x*r.d2fdx2 - 5.0*r.t*r.d2fdxt - 5.0*r.u*r.d2fdxu); v2sigmalapl[ks] = -x_factor_c*r.x/(2.0*sfact2*lsigma*rho1D)*r.d2fdxu; v2sigmatau[ks] = -x_factor_c*r.x/(2.0*sfact2*lsigma*rho1D)*r.d2fdxt; } } } if(zk != NULL) *zk /= dens; /* we want energy per particle */ end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; tau += p->n_tau; lapl += p->n_lapl; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; vtau += p->n_vtau; vlapl += p->n_vlapl; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2sigma2 += p->n_v2sigma2; v2tau2 += p->n_v2tau2; v2lapl2 += p->n_v2lapl2; v2rhosigma += p->n_v2rhosigma; v2rhotau += p->n_v2rhotau; v2rholapl += p->n_v2rholapl; v2sigmatau += p->n_v2sigmatau; v2sigmalapl += p->n_v2sigmalapl; v2lapltau += p->n_v2lapltau; } } } libxc-3.0.0/src/gga_x_herman.c0000664000175000017500000000323412706113517013115 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_HERMAN 104 /* Herman et al original GGA */ void XC(gga_x_herman_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT beta = 0.003/X_FACTOR_C; *f = 1.0 + beta*x*x; if(order < 1) return; *dfdx = 2.0*beta*x; if(order < 2) return; *d2fdx2 = 2.0*beta; if(order < 3) return; *d3fdx3 = 0.0; } #define func XC(gga_x_herman_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_herman) = { XC_GGA_X_HERMAN, XC_EXCHANGE, "Herman Xalphabeta GGA", XC_FAMILY_GGA, {&xc_ref_Herman1969_807, &xc_ref_Herman1969_827, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_x_dk87.c0000664000175000017500000000556012706113517012424 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_DK87_R1 111 /* dePristo & Kress 87 (version R1) */ #define XC_GGA_X_DK87_R2 112 /* dePristo & Kress 87 (version R2) */ void XC(gga_x_dk87_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT a1[2] = {0.861504, 0.861213}, b1[2] = {0.044286, 0.042076}, alpha[2] = {1.0, 0.98}; static const FLOAT betag = 0.00132326681668994855/X_FACTOR_C; /* 7/(432*pi*(6*pi^2)^(1/3)) */ FLOAT f0, f1, f2, df1, df2, d2f1, d2f2, d3f1; int func; switch(p->info->number){ case XC_GGA_X_DK87_R2: func = 1; break; default: func = 0; /* XC_GGA_X_DK87_R1 */ } f0 = a1[func]*POW(x, alpha[func]); f1 = betag*x*x*(1.0 + f0); f2 = 1.0 + b1[func]*x*x; *f = 1.0 + f1/f2; if(order < 1) return; df1 = betag*x*(2.0 + (2.0 + alpha[func])*f0); df2 = 2.0*b1[func]*x; *dfdx = DFRACTION(f1, df1, f2, df2); if(order < 2) return; d2f1 = betag*(2.0 + (1.0 + alpha[func])*(2.0 + alpha[func])*f0); d2f2 = 2.0*b1[func]; *d2fdx2 = D2FRACTION(f1, df1, d2f1, f2, df2, d2f2); if(order < 3) return; d3f1 = betag*alpha[func]*(1.0 + alpha[func])*(2.0 + alpha[func])*f0/x; *d3fdx3 = D3FRACTION(f1, df1, d2f1, d3f1, f2, df2, d2f2, 0.0); } #define func XC(gga_x_dk87_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_dk87_r1) = { XC_GGA_X_DK87_R1, XC_EXCHANGE, "dePristo & Kress 87 version R1", XC_FAMILY_GGA, {&xc_ref_DePristo1987_1425, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-24, 1e-24, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_dk87_r2) = { XC_GGA_X_DK87_R2, XC_EXCHANGE, "dePristo & Kress 87 version R2", XC_FAMILY_GGA, {&xc_ref_DePristo1987_1425, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/hyb_mgga_x_mvsh.c0000664000175000017500000000320512706113517013635 00000000000000/* Copyright (C) 2015 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_MGGA_X_MVSH 474 /* MVS hybrid */ static void hyb_mgga_x_mvsh_init(XC(func_type) *p) { static int funcs_id [1] = {XC_MGGA_X_MVS}; static FLOAT funcs_coef[1] = {0.75}; XC(mix_init)(p, 1, funcs_id, funcs_coef); p->cam_alpha = 0.25; } void XC(hyb_mgga_x_mvsh_set_params)(XC(func_type) *p, FLOAT alpha) { assert(alpha>=0 && alpha<=1.0); p->cam_alpha = alpha; p->mix_coef[0] = 1.0 - alpha; } const XC(func_info_type) XC(func_info_hyb_mgga_x_mvsh) = { XC_HYB_MGGA_X_MVSH, XC_EXCHANGE, "MVSh hybrid exchange functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Sun2015_685, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_mgga_x_mvsh_init, NULL, NULL, NULL, NULL /* this is taken care by the generic routine */ }; libxc-3.0.0/src/lda_k_tf.c0000664000175000017500000000666412706113517012253 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_K_TF 50 /* Thomas-Fermi kinetic energy functional */ #define XC_LDA_K_LP 51 /* Lee and Parr Gaussian ansatz */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT ax, fz, dfz, d2fz, d3fz; switch(p->info->number){ case XC_LDA_K_LP:\ /* 3*M_PI/2^(5/3) * (3/4 pi)^(2/3) = 3*M_PI*POW(3/(8*M_PI), 2/3)*/ ax = 1.142427709758666675644309251677891925671; break; case XC_LDA_K_TF: /* 3/10*(3*M_PI^2)^(2/3) * (3/4 pi)^(2/3) = 3/10*POW(9*M_PI/4, 2/3) */ ax = 1.104950565705860002098832079519635692942; break; } r->zk = ax/r->rs[2]; if(p->nspin == XC_POLARIZED){ fz = 0.5*(POW(1.0 + r->zeta, 5.0/3.0) + POW(1.0 - r->zeta, 5.0/3.0)); r->zk *= fz; } if(r->order < 1) return; r->dedrs = -2.0*ax/(r->rs[1]*r->rs[2]); if(p->nspin == XC_POLARIZED){ dfz = 5.0/(2.0*3.0)*(POW(1.0 + r->zeta, 2.0/3.0) - POW(1.0 - r->zeta, 2.0/3.0)); r->dedrs *= fz; r->dedz = ax/r->rs[2]*dfz; } if(r->order < 2) return; r->d2edrs2 = 2.0*3.0*ax/(r->rs[2]*r->rs[2]); if(p->nspin == XC_POLARIZED){ if(ABS(r->zeta) == 1.0) d2fz = FLT_MAX; else d2fz = 10.0/(2.0*9.0)*(1.0/CBRT(1.0 + r->zeta) + 1.0/CBRT(1.0 - r->zeta)); r->d2edrs2 *= fz; r->d2edrsz = -2.0*ax/(r->rs[1]*r->rs[2])*dfz; r->d2edz2 = ax/r->rs[2] *d2fz; } if(r->order < 3) return; r->d3edrs3 = -2.0*3.0*4.0*ax/(r->rs[1]*r->rs[2]*r->rs[2]); if(p->nspin == XC_POLARIZED){ if(ABS(r->zeta) == 1.0) d3fz = FLT_MAX; else d3fz = -10.0/(2.0*27.0)*(POW(1.0 + r->zeta, -4.0/3.0) - POW(1.0 - r->zeta, -4.0/3.0)); r->d3edrs3 *= fz; r->d3edrs2z = 2.0*3.0*ax/(r->rs[2]*r->rs[2])*dfz; r->d3edrsz2 = -2.0*ax/(r->rs[1]*r->rs[2])*d2fz; r->d3edz3 = ax/r->rs[2] *d3fz; } } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_k_tf) = { XC_LDA_K_TF, XC_KINETIC, "Thomas-Fermi kinetic energy", XC_FAMILY_LDA, {&xc_ref_Thomas1927_542, &xc_ref_Fermi1927_602, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, NULL, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_k_lp) = { XC_LDA_K_LP, XC_KINETIC, "Lee and Parr Gaussian ansatz for the kinetic energy", XC_FAMILY_LDA, {&xc_ref_Lee1987_2377, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, NULL, NULL, work_lda, NULL, NULL }; libxc-3.0.0/src/xc.h0000664000175000017500000003211012706113517011110 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _XC_H #define _XC_H #ifdef __cplusplus extern "C" { #endif #include #include "xc_config.h" #define XC_UNPOLARIZED 1 #define XC_POLARIZED 2 #define XC_NON_RELATIVISTIC 0 #define XC_RELATIVISTIC 1 #define XC_EXCHANGE 0 #define XC_CORRELATION 1 #define XC_EXCHANGE_CORRELATION 2 #define XC_KINETIC 3 #define XC_FAMILY_UNKNOWN -1 #define XC_FAMILY_LDA 1 #define XC_FAMILY_GGA 2 #define XC_FAMILY_MGGA 4 #define XC_FAMILY_LCA 8 #define XC_FAMILY_OEP 16 #define XC_FAMILY_HYB_GGA 32 #define XC_FAMILY_HYB_MGGA 64 /* flags that can be used in info.flags. Don't reorder these since it will break the ABI of the library. */ #define XC_FLAGS_HAVE_EXC (1 << 0) /* 1 */ #define XC_FLAGS_HAVE_VXC (1 << 1) /* 2 */ #define XC_FLAGS_HAVE_FXC (1 << 2) /* 4 */ #define XC_FLAGS_HAVE_KXC (1 << 3) /* 8 */ #define XC_FLAGS_HAVE_LXC (1 << 4) /* 16 */ #define XC_FLAGS_1D (1 << 5) /* 32 */ #define XC_FLAGS_2D (1 << 6) /* 64 */ #define XC_FLAGS_3D (1 << 7) /* 128 */ #define XC_FLAGS_HYB_CAM (1 << 8) /* 256 */ #define XC_FLAGS_HYB_CAMY (1 << 9) /* 512 */ #define XC_FLAGS_VV10 (1 << 10) /* 1024 */ #define XC_FLAGS_HYB_LC (1 << 11) /* 2048 */ #define XC_FLAGS_HYB_LCY (1 << 12) /* 4096 */ #define XC_FLAGS_STABLE (1 << 13) /* 8192 */ #define XC_FLAGS_DEVELOPMENT (1 << 14) /* 16384 */ #define XC_TAU_EXPLICIT 0 #define XC_TAU_EXPANSION 1 /* These are old names kept for compatibility, and that should disappear soon */ #define XC_GGA_C_VPBE 83 #define XC_GGA_XC_LB 160 #define XC_GGA_K_ABSR1 506 #define XC_GGA_K_ABSR2 507 #define XC_MGGA_X_MN12_SX 248 void XC(version)(int *major, int *minor, int *micro); const char *XC(version_string)(); struct XC(func_type); typedef struct{ char *ref, *doi, *bibtex; } func_reference_type; typedef struct{ int number; /* identifier number */ int kind; /* XC_EXCHANGE, XC_CORRELATION, XC_EXCHANGE_CORRELATION, XC_KINETIC */ char *name; /* name of the functional, e.g. "PBE" */ int family; /* type of the functional, e.g. XC_FAMILY_GGA */ func_reference_type *refs[5]; /* index of the references */ int flags; /* see above for a list of possible flags */ FLOAT min_dens; FLOAT min_grad; FLOAT min_tau; FLOAT min_zeta; void (*init)(struct XC(func_type) *p); void (*end) (struct XC(func_type) *p); void (*lda) (const struct XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3); void (*gga) (const struct XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3); void (*mgga)(const struct XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl_rho, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl_rho, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2tau2, FLOAT *v2lapl2, FLOAT *v2rhosigma, FLOAT *v2rhotau, FLOAT *v2rholapl, FLOAT *v2sigmatau, FLOAT *v2sigmalapl, FLOAT *v2taulapl); } XC(func_info_type); int XC(func_info_get_number)(const XC(func_info_type) *info); int XC(func_info_get_kind)(const XC(func_info_type) *info); char const *XC(func_info_get_name)(const XC(func_info_type) *info); int XC(func_info_get_family)(const XC(func_info_type) *info); int XC(func_info_get_flags)(const XC(func_info_type) *info); char const *XC(func_info_get_ref)(const XC(func_info_type) *info, int number); struct XC(func_type){ const XC(func_info_type) *info; /* all the information concerning this functional */ int nspin; /* XC_UNPOLARIZED or XC_POLARIZED */ int n_func_aux; /* how many auxiliary functions we need */ struct XC(func_type) **func_aux; /* most GGAs are based on a LDA or other GGAs */ FLOAT *mix_coef; /* coefficients for the mixing */ FLOAT cam_omega; /* range-separation parameter for range-separated hybrids */ FLOAT cam_alpha; /* fraction of Hartree-Fock exchange for normal or range separated hybrids */ FLOAT cam_beta; /* fraction of short-range exchange for range-separated hybrids */ FLOAT nlc_b; /* Non-local correlation, b parameter */ FLOAT nlc_C; /* Non-local correlation, C parameter */ int func; /* Shortcut in case of several functionals sharing the same interface */ int n_rho, n_sigma, n_tau, n_lapl; /* spin dimensions of the arrays */ int n_zk; int n_vrho, n_vsigma, n_vtau, n_vlapl; int n_v2rho2, n_v2sigma2, n_v2tau2, n_v2lapl2, n_v2rhosigma, n_v2rhotau, n_v2rholapl, n_v2sigmatau, n_v2sigmalapl, n_v2lapltau; int n_v3rho3, n_v3rho2sigma, n_v3rhosigma2, n_v3sigma3; void *params; /* this allows us to fix parameters in the functional */ }; typedef struct XC(func_type) XC(func_type); /* functionals */ int XC(functional_get_number)(const char *name); char *XC(functional_get_name)(int number); int XC(family_from_id)(int id, int *family, int *number); XC(func_type) *XC(func_alloc)(); int XC(func_init)(XC(func_type) *p, int functional, int nspin); void XC(func_end)(XC(func_type) *p); void XC(func_free)(XC(func_type) *p); const XC(func_info_type) *XC(func_get_info)(const XC(func_type) *p); #include "xc_funcs.h" int XC(lda_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin); void XC(lda_end) (XC(func_type) *p); void XC(lda) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3); void XC(lda_exc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk); void XC(lda_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho); void XC(lda_vxc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *vrho); void XC(lda_fxc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v2rho2); void XC(lda_kxc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v3rho3); void XC(lda_x_set_params) (XC(func_type) *p, FLOAT alpha, int relativistic, FLOAT omega); void XC(lda_x_1d_set_params) (XC(func_type) *p, int interaction, FLOAT bb); void XC(lda_c_1d_csc_set_params) (XC(func_type) *p, int interaction, FLOAT bb); void XC(lda_c_xalpha_set_params) (XC(func_type) *p, FLOAT alpha); void XC(lda_c_2d_prm_set_params) (XC(func_type) *p, FLOAT N); void XC(lda_c_vwn_set_params) (XC(func_type) *p, int spin_interpolation); void XC(lda_xc_ksdt_set_params) (XC(func_type) *p, FLOAT T); int XC(gga_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin); void XC(gga_end) (XC(func_type) *p); void XC(gga) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3); void XC(gga_exc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk); void XC(gga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma); void XC(gga_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *vrho, FLOAT *vsigma); void XC(gga_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2); void XC(gga_kxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3); void XC(gga_lb_modified) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT r, FLOAT *vrho); void XC(gga_x_b86_set_params) (XC(func_type) *p, FLOAT beta, FLOAT gamma, FLOAT omega); void XC(gga_x_b88_set_params) (XC(func_type) *p, FLOAT beta, FLOAT gamma); void XC(gga_x_pbe_set_params) (XC(func_type) *p, FLOAT kappa, FLOAT mu); void XC(gga_c_pbe_set_params) (XC(func_type) *p, FLOAT beta); void XC(gga_x_pw91_set_params) (XC(func_type) *p, FLOAT a, FLOAT b, FLOAT c, FLOAT d, FLOAT f, FLOAT alpha, FLOAT expo); void XC(gga_x_pw91_set_params2) (XC(func_type) *p, FLOAT bt, FLOAT alpha, FLOAT expo); void XC(gga_x_rpbe_set_params) (XC(func_type) *p, FLOAT kappa, FLOAT mu); void XC(gga_x_optx_set_params) (XC(func_type) *p, FLOAT a, FLOAT b, FLOAT gamma); void XC(gga_c_lyp_set_params) (XC(func_type) *p, FLOAT A, FLOAT B, FLOAT c, FLOAT d); void XC(gga_lb_set_params) (XC(func_type) *p, int modified, FLOAT threshold, FLOAT ip, FLOAT qtot); void XC(gga_k_tflw_set_params) (XC(func_type) *p, FLOAT gamma, FLOAT lambda, FLOAT N); void XC(gga_x_2d_b88_set_params) (XC(func_type) *p, FLOAT beta); void XC(gga_x_wpbeh_set_params) (XC(func_type) *p, FLOAT omega); void XC(gga_x_hjs_set_params) (XC(func_type) *p, FLOAT omega); void XC(gga_x_ityh_set_params) (XC(func_type) *p, int func_id, FLOAT omega); void XC(gga_x_sfat_set_params) (XC(func_type) *p, int func_id, FLOAT omega); void XC(gga_x_ssb_sw_set_params) (XC(func_type) *p, FLOAT A, FLOAT B, FLOAT C, FLOAT D, FLOAT E); void XC(gga_x_kt_set_params) (XC(func_type) *p, FLOAT gamma, FLOAT delta); void XC(gga_x_lambda_set_params) (XC(func_type) *p, FLOAT N); FLOAT XC(gga_ak13_get_asymptotic) (FLOAT homo); FLOAT XC(hyb_exx_coef)(const XC(func_type) *p); void XC(hyb_cam_coef)(const XC(func_type) *p, FLOAT *omega, FLOAT *alpha, FLOAT *beta); void XC(nlc_coef)(const XC(func_type) *p, FLOAT *nlc_b, FLOAT *nlc_C); void XC(hyb_gga_xc_hse_set_params) (XC(func_type) *p, FLOAT alpha, FLOAT omega); void XC(hyb_gga_xc_pbeh_set_params)(XC(func_type) *p, FLOAT alpha); /* the meta-GGAs */ int XC(mgga_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin); void XC(mgga_end) (XC(func_type) *p); void XC(mgga) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau); void XC(mgga_exc) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk); void XC(mgga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau); void XC(mgga_vxc) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau); void XC(mgga_fxc) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau); void XC(mgga_x_tb09_set_params)(XC(func_type) *p, FLOAT c); void XC(mgga_x_tpss_set_params)(XC(func_type) *p, FLOAT b, FLOAT c, FLOAT e, FLOAT kappa, FLOAT mu); void XC(mgga_c_bc95_set_params)(XC(func_type) *p, FLOAT css, FLOAT copp); void XC(mgga_c_pkzb_set_params)(XC(func_type) *p, FLOAT beta, FLOAT d, FLOAT C0_0, FLOAT C0_1, FLOAT C0_2, FLOAT C0_3); /* Functionals that are defined as mixtures of others */ void XC(mix_func) (const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau); #include "xc_unconfig.h" #ifdef __cplusplus } #endif #endif libxc-3.0.0/src/gga_c_ft97.c0000664000175000017500000002061212706113517012406 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_FT97 88 /* Filatov & Thiel correlation */ static const FLOAT C0 = 0.01554534543483, /* (1-ln2)/(2*Pi**2), see eq.(9) */ C1 = 0.02072712724644, /* 2*C0/3 , see eq.(13),(28),(33) */ C2 = RS_FACTOR, /* (3/(4*Pi))**1/3 , see eq.(8) */ C3 = 0.2067834969665; /* C2/3 */ static const FLOAT big = 1e4; static void func_kssp0(FLOAT rs, int order, FLOAT *kssp0, FLOAT *dkssp0) { /* calculate kssp0(rs) Eq. (39) */ static FLOAT k0 = 1.291551074, k1 = 0.349064173, r1 = 0.083275880; static const FLOAT KSSPBIG = 1.291551074 - 0.349064173; FLOAT aux1, aux2; if(rs > big) *kssp0 = KSSPBIG; else{ aux1 = POW(rs, 4.0/5.0); aux2 = EXP(-r1*aux1); *kssp0 = k0 - k1*(1.0 - aux2); } if(order < 1) return; if(rs > big) *dkssp0 = 0.0; else *dkssp0 = -4.0*r1*k1/5.0 * aux1/rs * aux2; } static void func_fssp(FLOAT rs, FLOAT gr, int order, FLOAT *fssp, FLOAT *dfsspdrs, FLOAT *dfsspdgr) { /* calculate fssp(rs, gr) Eq. (45) */ static const FLOAT A1=1.622118767, A2=0.489958076, A3=1.379021941; FLOAT aux1, aux2, aux3; aux1 = A2*A2*gr*gr; if(aux1 > big) *fssp = 0.0; else{ aux2 = EXP(-aux1); aux3 = SQRT(1.0 + A3*gr/rs); *fssp = (1.0 + A1*gr + aux1)*aux2/aux3; } if(order < 1) return; if(aux1 > big) *dfsspdrs = *dfsspdgr = 0.0; else{ *dfsspdrs = (*fssp)*A3*gr/(2.0*rs*(rs + A3*gr)); *dfsspdgr = aux2/aux3*(-(2.0*A2*A2*gr + A3/(2.0*rs*aux3*aux3))*(1.0 + A1*gr + aux1) + (A1 + 2.0*A2*A2*gr)); } } static void func_factor(FLOAT rs, int order, FLOAT *fa, FLOAT *dfa) { /* factor: see Eq. (34) */ static const FLOAT fa_a1 = 0.939016, fa_a2 = 1.733170; FLOAT fa_den, fa_arg, dfa_den, dfa_arg; fa_den = fa_a1*SQRT(rs) + fa_a2*rs; fa_arg = rs/fa_den; *fa = EXP(-fa_arg*fa_arg); if(order < 1) return; dfa_den = fa_a1/(2.0*SQRT(rs)) + fa_a2; dfa_arg = (1.0 - rs*dfa_den/fa_den)/fa_den; *dfa = -2.0*fa_arg*dfa_arg*(*fa); } static void func_kss0(FLOAT rs, int order, FLOAT *kss0, FLOAT *dkss0) { /* calculate kss0(rs) Eq. (40) */ static const FLOAT k0 = 1.200801774, k1 = 0.859614445, k2 = -0.812904345, r1 = 1.089338848, r2 = 0.655638823; static const FLOAT KSS0BIG = 1.200801774 + 0.859614445 - 0.812904345; FLOAT aux1, aux2, aux3; if(rs > big){ *kss0 = KSS0BIG; }else{ aux1 = POW(rs, 2.0/5.0); aux2 = EXP(-r1*SQRT(rs)); aux3 = EXP(-r2*aux1); *kss0 = k0 + k1*(1.0 - aux2) + k2*(1.0 - aux3); } if(order < 1) return; if(rs > big) *dkss0 = 0.0; else *dkss0 = k1*r1/(2.0*SQRT(rs))*aux2 + 2.0*k2*r2*aux1*aux3/(5.0*rs); } static void func_fss(FLOAT rs, FLOAT gr, int order, FLOAT *fss, FLOAT *dfssdrs, FLOAT *dfssdgr) { static const FLOAT A4 = 4.946281353, A5 = 3.600612059; FLOAT aux1, aux2, aux3; aux1 = A4*A4*gr*gr; if(aux1 > big) *fss = 0.0; else{ aux2 = EXP(-aux1); aux3 = SQRT(1.0 + A5*gr/rs); *fss = (1.0 + aux1)*aux2/aux3; } if(order < 1) return; if(aux1 > big) *dfssdrs = *dfssdgr = 0.0; else{ *dfssdrs = (*fss)*A5*gr/(2.0*rs*(rs + A5*gr)); *dfssdgr = aux2/aux3*(-(2.0*A4*A4*gr + A5/(2.0*rs*aux3*aux3))*(1.0 + aux1) + 2.0*A4*A4*gr); } } static void func_eab(FLOAT mu, int order, FLOAT *eab, FLOAT *deabdmu) { FLOAT mu12, eei, eei1, ff_n, ff_d, ff, deeidmu, deei1dmu, dffdmu; mu12 = SQRT(mu); eei = expint_Ei_scaled(-mu); eei1 = mu*eei + 1.0; /* calculate approximate normalization, Eq. (15) */ ff_n = 3.0 + 2.0*(mu12 + mu); ff_d = 3.0 + 6.0*(mu12 + mu); ff = ff_n/ff_d; /* eba : Correlation energy density, Eq. (19) */ *eab = C0*(eei + 2.0*ff*eei1); if(order < 1) return; deeidmu = eei + 1.0/mu; deei1dmu = eei*(1.0 + mu) + 1.0; dffdmu = (1.0 + 2.0*mu12)/(2.0*mu12*ff_d) * (2.0 - 6.0*ff_n/ff_d); *deabdmu = C0*(deeidmu + 2.0*(dffdmu*eei1 + ff*deei1dmu)); } static void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { /* numerical curoff for mu_aa, mu_ab, mu_ba, mu_bb, see Eqs.(13) and (33) */ static const FLOAT CUTOFF = 1.0e7; static const FLOAT sign[2] = {1.0, -1.0}; int ispin; FLOAT rsa, ga2, opz, opz13; FLOAT kssp0, fssp, den_ba, mu_ba, e_ba; FLOAT kss0, fss, den_aa, mu_aa, e_aa, fa; FLOAT drsadrs, drsadzeta, dga2dxs; FLOAT dkssp0, dfsspdrsa, dfsspdga2, dden_badrsa, dden_badga2, dmu_badrsa, dmu_badga2, de_badmu_ba; FLOAT dkss0, dfssdrsa, dfssdga2, dden_aadrsa, dden_aadga2, dmu_aadrsa, dmu_aadga2, de_aadmu_aa, dfa; r->f = 0.0; if(r->order >= 1) r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = 0.0; for(ispin=0; ispin<2; ispin++){ opz = 1.0 + sign[ispin]*r->zeta; opz13 = CBRT(opz); /* rs_alpha */ rsa = r->rs*M_CBRT2/opz13; /* | grad rs_alpha |^2 */ ga2 = C3*C3 * r->xs[ispin]*r->xs[ispin]; /* mu(beta,alpha), Eq.(13) */ /* calculate kssp0(rsa) Eq. (39) */ func_kssp0(rsa, r->order, &kssp0, &dkssp0); /* calculate fssp(rsa, ga2) Eq. (45) */ func_fssp(rsa, ga2, r->order, &fssp, &dfsspdrsa, &dfsspdga2); /* calculate denominator */ den_ba = kssp0*kssp0*fssp*fssp; if(C1*rsa <= den_ba*CUTOFF){ mu_ba = C1*rsa/den_ba; func_eab(mu_ba, r->order, &e_ba, &de_badmu_ba); r->f += e_ba*(1.0 - sign[ispin]*r->zeta)/2.0; } /* mu(alpha,alpha), Eq. (33) */ /* factor: see Eq. (34) */ func_factor(rsa, r->order, &fa, &dfa); /* calculate kss0(rsa) Eq. (40) */ func_kss0(rsa, r->order, &kss0, &dkss0); /* calculate fss(rsa, ga2) Eq. (45) */ func_fss(rsa, ga2, r->order, &fss, &dfssdrsa, &dfssdga2); /* calculate denominator */ den_aa = kss0*kss0*fss*fss; if(C1*rsa <= den_aa*CUTOFF){ mu_aa = C1*rsa/den_aa; func_eab(mu_aa, r->order, &e_aa, &de_aadmu_aa); r->f += e_aa*fa*(1.0 + sign[ispin]*r->zeta)/2.0; } if(r->order < 1) continue; drsadrs = M_CBRT2/opz13; drsadzeta = -r->rs*M_CBRT2*sign[ispin]/(3.0*opz*opz13); dga2dxs = 2.0*C3*C3 * r->xs[ispin]; /* mu(beta,alpha), Eq.(13) */ /* calculate denominator */ dden_badrsa = 2.0*kssp0*fssp*(fssp*dkssp0 + dfsspdrsa*kssp0); dden_badga2 = 2.0*kssp0*kssp0*fssp*dfsspdga2; if(C1*rsa <= den_ba*CUTOFF){ dmu_badrsa = C1/den_ba *(1.0 - rsa*dden_badrsa/den_ba); dmu_badga2 = -mu_ba*dden_badga2/den_ba; r->dfdrs += de_badmu_ba*dmu_badrsa*drsadrs*(1.0 - sign[ispin]*r->zeta)/2.0; r->dfdz += (de_badmu_ba*dmu_badrsa*drsadzeta*(1.0 - sign[ispin]*r->zeta) - e_ba*sign[ispin])/2.0; r->dfdxs[ispin] += de_badmu_ba*dmu_badga2*dga2dxs*(1.0 - sign[ispin]*r->zeta)/2.0; } /* mu(alpha,alpha), Eq. (33) */ /* calculate denominator */ dden_aadrsa = 2.0*kss0*fss*(fss*dkss0 + dfssdrsa*kss0); dden_aadga2 = 2.0*kss0*kss0*fss*dfssdga2; if(C1*rsa <= den_aa*CUTOFF){ dmu_aadrsa = C1/den_aa *(1.0 - rsa*dden_aadrsa/den_aa); dmu_aadga2 = -mu_aa*dden_aadga2/den_aa; r->dfdrs += (de_aadmu_aa*dmu_aadrsa*fa + e_aa*dfa)* drsadrs*(1.0 + sign[ispin]*r->zeta)/2.0; r->dfdz += (de_aadmu_aa*dmu_aadrsa*fa + e_aa*dfa)*drsadzeta*(1.0 + sign[ispin]*r->zeta)/2.0 + e_aa*fa*sign[ispin]/2.0; r->dfdxs[ispin] += de_aadmu_aa*dmu_aadga2*dga2dxs*fa*(1.0 + sign[ispin]*r->zeta)/2.0; } } /* for ispin */ } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_ft97) = { XC_GGA_C_FT97, XC_CORRELATION, "Filatov & Thiel correlation", XC_FAMILY_GGA, {&xc_ref_Filatov1997_603, &xc_ref_Filatov1997_847, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/gga_c_wi.c0000664000175000017500000001001312706113517012226 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_WI0 153 /* Wilson & Ivanov initial version */ #define XC_GGA_C_WI 148 /* Wilson & Ivanov */ static void gga_c_wi_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_C_WI0: p->func = 0; break; case XC_GGA_C_WI: p->func = 1; break; default: fprintf(stderr, "Internal error in gga_c_wi\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static struct { FLOAT a, b, c, d, k; } *par, wi_par[2] = {{-0.44, 0.0032407, 7.8, 0.0073, 0.000311}, {-0.00652, 0.0007, 0.21, 0.002, 0.001}}; FLOAT xt0, xt2, xt52, xt72, cnst_rs, aux; FLOAT num, den, ddendrs, dnumdxt, ddendxt, d2dendrsxt, d2numdxt2, d2dendxt2, d3dendrsxt2, d3dendxt3, d3numdxt3; par = &(wi_par[p->func]); cnst_rs = CBRT(4.0*M_PI/3.0); xt2 = r->xt*r->xt; xt0 = SQRT(r->xt); xt52 = xt2*xt0; xt72 = r->xt*xt52; aux = exp(-par->k*xt2); num = par->a + par->b*xt2*aux; den = par->c + r->rs*(1.0 + par->d*cnst_rs*xt72); r->f = num/den; if(r->order < 1) return; ddendrs = 1.0 + par->d*cnst_rs*xt72; ddendxt = 7.0/2.0*par->d*cnst_rs*r->rs*xt52; dnumdxt = -2.0*par->b*r->xt*(par->k*xt2 - 1.0)*aux; r->dfdrs = DFRACTION(num, 0.0, den, ddendrs); r->dfdxt = DFRACTION(num, dnumdxt, den, ddendxt); if(r->order < 2) return; d2dendrsxt = 7.0/2.0*par->d*cnst_rs*xt52; d2dendxt2 = 5.0*ddendxt/(2.0*r->xt); d2numdxt2 = par->b*(2.0 + 2.0*par->k*xt2*(2.0*par->k*xt2 - 5.0))*aux; r->d2fdrs2 = D2FRACTION(num, 0.0, 0.0, den, ddendrs, 0.0); r->d2fdrsxt = ((-den*dnumdxt + 2.0*num*ddendxt)*ddendrs - den*num*d2dendrsxt)/(den*den*den); r->d2fdxt2 = D2FRACTION(num, dnumdxt, d2numdxt2, den, ddendxt, d2dendxt2); if(r->order < 3) return; d3dendrsxt2 = 5.0*d2dendrsxt/(2.0*r->xt); d3dendxt3 = 3.0*d2dendxt2 /(2.0*r->xt); d3numdxt3 = -4.0*par->b*par->k*r->xt*(6.0 + par->k*xt2*(2.0*par->k*xt2 - 9.0))*aux; r->d3fdrs3 = D3FRACTION(num, 0.0, 0.0, 0.0, den, ddendrs, 0.0, 0.0); r->d3fdrs2xt = (- 6.0*num*ddendxt*ddendrs*ddendrs + 2.0*den*(dnumdxt*ddendrs*ddendrs + num*2.0*ddendrs*d2dendrsxt))/(den*den*den*den); r->d3fdrsxt2 = (- 6.0*num*ddendxt*ddendxt*ddendrs + 2.0*den*((2.0*dnumdxt*ddendxt + num*d2dendxt2)*ddendrs + 2.0*num*ddendxt*d2dendrsxt) - den*den*(d2numdxt2*ddendrs + 2.0*dnumdxt*d2dendrsxt + num*d3dendrsxt2))/(den*den*den*den); r->d3fdxt3 = D3FRACTION(num, dnumdxt, d2numdxt2, d3numdxt3, den, ddendxt, d2dendxt2, d3dendxt3); } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_wi0) = { XC_GGA_C_WI0, XC_CORRELATION, "Wilson & Ivanov initial version", XC_FAMILY_GGA, {&xc_ref_Wilson1998_523, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_wi_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_wi) = { XC_GGA_C_WI, XC_CORRELATION, "Wilson & Ivanov", XC_FAMILY_GGA, {&xc_ref_Wilson1998_523, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_wi_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/libxc_master.F030000664000175000017500000013365012706113517013266 00000000000000!! Copyright (C) 2016 Micael Oliveira !! All rights reserved. !! !! This file is dual-licensed under a GPL and a BSD license !! !! GPL License: !! !! This program is free software; you can redistribute it and/or modify !! it under the terms of the GNU Lesser General Public License as published by !! the Free Software Foundation; either version 2, or (at your option) !! any later version. !! !! This program is distributed in the hope that it will be useful, !! but WITHOUT ANY WARRANTY; without even the implied warranty of !! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the !! GNU Lesser General Public License for more details. !! !! You should have received a copy of the GNU Lesser General Public License !! along with this program; if not, write to the Free Software !! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA !! 02110-1301, USA. !! !! BSD License: !! !! Redistribution and use in source and binary forms, with or without !! modification, are permitted provided that the following conditions !! are met: !! !! 1. Redistributions of source code must retain the above copyright !! notice, this list of conditions and the following disclaimer. !! !! 2. Redistributions in binary form must reproduce the above !! copyright notice, this list of conditions and the following !! disclaimer in the documentation and/or other materials provided !! with the distribution. !! !! 3. Neither the name of the copyright holder nor the names of its !! contributors may be used to endorse or promote products derived !! from this software without specific prior written permission. !! !! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS !! "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT !! LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS !! FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE !! COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, !! INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES !! (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR !! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) !! HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, !! STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) !! ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED !! OF THE POSSIBILITY OF SUCH DAMAGE. !! $Id: libxc_master.F03 12341 2016-04-20 18:50:29Z dstrubbe $ #ifdef SINGLE_PRECISION # define XC(x) xc_s_ ## x # define FXC(x) xc_s_f03_ ## x # define RTYPE c_float #else # define XC(x) xc_ ## x # define FXC(x) xc_f03_ ## x # define RTYPE c_double #endif module FXC(lib_m) use, intrinsic :: iso_c_binding implicit none private public :: & ! version FXC(version), & FXC(version_string), & ! info FXC(func_info_t), & FXC(func_info_get_number), & FXC(func_info_get_kind), & FXC(func_info_get_name), & FXC(func_info_get_family), & FXC(func_info_get_flags), & FXC(func_info_get_refs), & ! func FXC(func_t), & FXC(func_init), & FXC(func_end), & FXC(func_get_info), & FXC(functional_get_name), & FXC(functional_get_number), & FXC(family_from_id), & ! lda FXC(lda), & FXC(lda_exc), & FXC(lda_exc_vxc), & FXC(lda_vxc), & FXC(lda_fxc), & FXC(lda_kxc), & FXC(lda_x_set_params), & FXC(lda_x_1d_set_params), & FXC(lda_c_1d_csc_set_params), & FXC(lda_c_xalpha_set_params), & FXC(lda_c_2d_prm_set_params), & FXC(lda_c_vwn_set_params), & FXC(lda_xc_ksdt_set_params), & ! gga FXC(gga), & FXC(gga_exc), & FXC(gga_exc_vxc), & FXC(gga_vxc), & FXC(gga_fxc), & FXC(gga_kxc), & FXC(gga_lb_modified), & FXC(gga_x_b86_set_params), & FXC(gga_x_b88_set_params), & FXC(gga_x_pbe_set_params), & FXC(gga_c_pbe_set_params), & FXC(gga_x_pw91_set_params), & FXC(gga_x_pw91_set_params2), & FXC(gga_x_rpbe_set_params), & FXC(gga_x_optx_set_params), & FXC(gga_c_lyp_set_params), & FXC(gga_lb_set_params), & FXC(gga_k_tflw_set_params), & FXC(gga_x_2d_b88_set_params), & FXC(gga_x_wpbeh_set_params), & FXC(gga_x_hjs_set_params), & FXC(gga_x_ityh_set_params), & FXC(gga_x_sfat_set_params), & FXC(gga_x_ssb_sw_set_params), & FXC(gga_x_kt_set_params), & FXC(gga_x_lambda_set_params), & FXC(gga_ak13_get_asymptotic), & FXC(hyb_exx_coef), & FXC(hyb_cam_coef), & FXC(nlc_coef), & FXC(hyb_gga_xc_hse_set_params), & FXC(hyb_gga_xc_pbeh_set_params), & ! mgga FXC(mgga), & FXC(mgga_exc), & FXC(mgga_exc_vxc), & FXC(mgga_vxc), & FXC(mgga_fxc), & FXC(mgga_x_tb09_set_params), & FXC(mgga_x_tpss_set_params), & FXC(mgga_c_bc95_set_params), & FXC(mgga_c_pkzb_set_params) integer(c_int), parameter, public :: & XC_UNPOLARIZED = 1, & ! Spin unpolarized XC_POLARIZED = 2 ! Spin polarized integer(c_int), parameter, public :: & XC_NON_RELATIVISTIC = 0, & ! Functional includes or not relativistic XC_RELATIVISTIC = 1 ! corrections. Only available in some functionals. ! Kinds integer(c_int), parameter, public :: & XC_EXCHANGE = 0, & XC_CORRELATION = 1, & XC_EXCHANGE_CORRELATION = 2, & XC_KINETIC = 3 ! Families of xc functionals integer(c_int), parameter, public :: & XC_FAMILY_UNKNOWN = -1, & XC_FAMILY_NONE = 0, & XC_FAMILY_LDA = 1, & XC_FAMILY_GGA = 2, & XC_FAMILY_MGGA = 4, & XC_FAMILY_LCA = 8, & XC_FAMILY_OEP = 16, & XC_FAMILY_HYB_GGA = 32, & XC_FAMILY_HYB_MGGA = 64 integer(c_int), parameter, public :: & XC_FLAGS_HAVE_EXC = 1, & XC_FLAGS_HAVE_VXC = 2, & XC_FLAGS_HAVE_FXC = 4, & XC_FLAGS_HAVE_KXC = 8, & XC_FLAGS_HAVE_LXC = 16, & XC_FLAGS_1D = 32, & XC_FLAGS_2D = 64, & XC_FLAGS_3D = 128, & XC_FLAGS_HYB_CAM = 256, & XC_FLAGS_HYB_CAMY = 512, & XC_FLAGS_VV10 = 1024, & XC_FLAGS_HYB_LC = 2048, & XC_FLAGS_HYB_LCY = 4096, & XC_FLAGS_STABLE = 8192, & XC_FLAGS_DEVELOPMENT = 16384 integer(c_int), parameter, public :: & XC_TAU_EXPLICIT = 0, & XC_TAU_EXPANSION = 1 ! List of functionals #include "libxc_inc.f03" ! These are old names kept for compatibility, and that should disappear soon integer(c_int), parameter, public :: & XC_GGA_C_VPBE = 83, & XC_GGA_XC_LB = 160, & XC_GGA_K_ABSR1 = 506, & XC_GGA_K_ABSR2 = 507 !---------------------------------------------------------------- interface subroutine XC(version)(major, minor, micro) bind(c) import integer(c_int), intent(out) :: major, minor, micro end subroutine XC(version) type(c_ptr) function XC(version_string)() bind(c) import end function XC(version_string) end interface !---------------------------------------------------------------- type :: FXC(func_info_t) private type(c_ptr) :: ptr = C_NULL_PTR end type FXC(func_info_t) interface integer(c_int) function XC(func_info_get_number)(info) bind(c) import type(c_ptr), value :: info end function XC(func_info_get_number) integer(c_int) function XC(func_info_get_kind)(info) bind(c) import type(c_ptr), value :: info end function XC(func_info_get_kind) type(c_ptr) function XC(func_info_get_name)(info) bind(c) import type(c_ptr), value :: info end function XC(func_info_get_name) integer(c_int) function XC(func_info_get_family)(info) bind(c) import type(c_ptr), value :: info end function XC(func_info_get_family) integer(c_int) function XC(func_info_get_flags)(info) bind(c) import type(c_ptr), value :: info end function XC(func_info_get_flags) type(c_ptr) function XC(func_info_get_ref)(info, number) bind(c) import type(c_ptr), value :: info integer(c_int), value :: number end function XC(func_info_get_ref) end interface !---------------------------------------------------------------- type :: FXC(func_t) private type(c_ptr) :: ptr = C_NULL_PTR end type FXC(func_t) interface type(c_ptr) function XC(func_alloc)() bind(c) import end function XC(func_alloc) integer(c_int) function XC(func_init)(p, functional, nspin) bind(c) import type(c_ptr), value :: p integer(c_int), value :: functional, nspin end function XC(func_init) subroutine XC(func_end)(p) bind(c) import type(c_ptr), value :: p end subroutine XC(func_end) subroutine XC(func_free)(p) bind(c) import type(c_ptr), value :: p end subroutine XC(func_free) type(c_ptr) function XC(func_get_info)(p) bind(c) import type(c_ptr), value :: p end function XC(func_get_info) type(c_ptr) function XC(functional_get_name)(number) bind(c) import integer(c_int), value :: number end function XC(functional_get_name) integer(c_int) function XC(functional_get_number)(func_string) bind(c) import character(kind=c_char) :: func_string(*) end function XC(functional_get_number) integer(c_int) function XC(family_from_id)(id, family, number) bind(c) import integer(c_int), value :: id type(c_ptr), value :: family, number end function XC(family_from_id) end interface ! LDAs !---------------------------------------------------------------- interface subroutine XC(lda)(p, np, rho, zk, vrho, v2rho2, v3rho3) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: zk(*), vrho(*), v2rho2(*), v3rho3(*) end subroutine XC(lda) subroutine XC(lda_exc)(p, np, rho, zk) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: zk(*) end subroutine XC(lda_exc) subroutine XC(lda_exc_vxc)(p, np, rho, zk, vrho) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: zk(*), vrho(*) end subroutine XC(lda_exc_vxc) subroutine XC(lda_vxc)(p, np, rho, vrho) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: vrho(*) end subroutine XC(lda_vxc) subroutine XC(lda_fxc)(p, np, rho, v2rho2) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: v2rho2(*) end subroutine XC(lda_fxc) subroutine XC(lda_kxc)(p, np, rho, v3rho3) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: v3rho3(*) end subroutine XC(lda_kxc) end interface interface subroutine XC(lda_x_set_params)(p, alpha, relativistic, omega) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: alpha, omega integer(c_int), value :: relativistic end subroutine XC(lda_x_set_params) subroutine XC(lda_x_1d_set_params)(p, interaction, bb) bind(c) import type(c_ptr), value :: p integer(c_int), value :: interaction real(RTYPE), value :: bb end subroutine XC(lda_x_1d_set_params) subroutine XC(lda_c_1d_csc_set_params)(p, interaction, bb) bind(c) import type(c_ptr), value :: p integer(c_int), value :: interaction real(RTYPE), value :: bb end subroutine XC(lda_c_1d_csc_set_params) subroutine XC(lda_c_xalpha_set_params)(p, alpha) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: alpha end subroutine XC(lda_c_xalpha_set_params) subroutine XC(lda_c_2d_prm_set_params)(p, N) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: N end subroutine XC(lda_c_2d_prm_set_params) subroutine XC(lda_c_vwn_set_params)(p, spin_interpolation) bind(c) import type(c_ptr), value :: p integer(c_int), value :: spin_interpolation end subroutine XC(lda_c_vwn_set_params) subroutine XC(lda_xc_ksdt_set_params)(p, t) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: t end subroutine XC(lda_xc_ksdt_set_params) end interface ! GGAs !---------------------------------------------------------------- interface subroutine XC(gga)(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*) real(RTYPE), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(RTYPE), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) end subroutine XC(gga) subroutine XC(gga_exc)(p, np, rho, sigma, zk) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: zk(*) end subroutine XC(gga_exc) subroutine XC(gga_exc_vxc)(p, np, rho, sigma, zk, vrho, vsigma) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*) end subroutine XC(gga_exc_vxc) subroutine XC(gga_vxc)(p, np, rho, sigma, vrho, vsigma) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: vrho(*), vsigma(*) end subroutine XC(gga_vxc) subroutine XC(gga_fxc)(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) end subroutine XC(gga_fxc) subroutine XC(gga_kxc)(p, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) end subroutine XC(gga_kxc) end interface interface subroutine XC(gga_lb_modified)(p, np, rho, grho, r, dedd) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), grho(*) real(RTYPE), value :: r real(RTYPE), intent(out) :: dedd(*) end subroutine XC(gga_lb_modified) subroutine XC(gga_x_b86_set_params)(p, beta, gamma, omega) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: beta, gamma, omega end subroutine XC(gga_x_b86_set_params) subroutine XC(gga_x_b88_set_params)(p, beta, gamma) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: beta, gamma end subroutine XC(gga_x_b88_set_params) subroutine XC(gga_x_pbe_set_params)(p, kappa, mu) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: kappa, mu end subroutine XC(gga_x_pbe_set_params) subroutine XC(gga_c_pbe_set_params)(p, beta) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: beta end subroutine XC(gga_c_pbe_set_params) subroutine XC(gga_x_pw91_set_params)(p, a, b, c, d, f, alpha, expo) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: a, b, c, d, f, alpha, expo end subroutine XC(gga_x_pw91_set_params) subroutine XC(gga_x_pw91_set_params2)(p, bt, alpha, expo) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: bt, alpha, expo end subroutine XC(gga_x_pw91_set_params2) subroutine XC(gga_x_rpbe_set_params)(p, kappa, mu) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: kappa, mu end subroutine XC(gga_x_rpbe_set_params) subroutine XC(gga_x_optx_set_params)(p, a, b, gamma) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: a, b, gamma end subroutine XC(gga_x_optx_set_params) subroutine XC(gga_c_lyp_set_params)(p, a, b, c, d) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: a, b, c, d end subroutine XC(gga_c_lyp_set_params) subroutine XC(gga_lb_set_params)(p, modified, threshold, ip, qtot) bind(c) import type(c_ptr), value :: p integer(c_int), value :: modified real(RTYPE), value :: threshold, ip, qtot end subroutine XC(gga_lb_set_params) subroutine XC(gga_k_tflw_set_params)(p, gamma, lambda, n) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: gamma, lambda integer(c_int), value :: n end subroutine XC(gga_k_tflw_set_params) subroutine XC(gga_x_2d_b88_set_params)(p, beta) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: beta end subroutine XC(gga_x_2d_b88_set_params) subroutine XC(gga_x_wpbeh_set_params)(p, omega) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: omega end subroutine XC(gga_x_wpbeh_set_params) subroutine XC(gga_x_hjs_set_params)(p, omega) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: omega end subroutine XC(gga_x_hjs_set_params) subroutine XC(gga_x_ityh_set_params)(p, func_id, omega) bind(c) import type(c_ptr), value :: p integer(c_int), value :: func_id real(RTYPE), value :: omega end subroutine XC(gga_x_ityh_set_params) subroutine XC(gga_x_sfat_set_params)(p, func_id, omega) bind(c) import type(c_ptr), value :: p integer(c_int), value :: func_id real(RTYPE), value :: omega end subroutine XC(gga_x_sfat_set_params) subroutine XC(gga_x_ssb_sw_set_params)(p, a, b, c, d, e) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: a, b, c, d, e end subroutine XC(gga_x_ssb_sw_set_params) subroutine XC(gga_x_kt_set_params)(p, gamma, delta) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: gamma, delta end subroutine XC(gga_x_kt_set_params) subroutine XC(gga_x_lambda_set_params)(p, n) bind(c) import type(c_ptr), value :: p integer(c_int), value :: n end subroutine XC(gga_x_lambda_set_params) real(RTYPE) function XC(gga_ak13_get_asymptotic)(homo) bind(c) import real(RTYPE), value :: homo end function XC(gga_ak13_get_asymptotic) end interface interface real(RTYPE) function XC(hyb_exx_coef)(p) bind(c) import type(c_ptr), value :: p end function XC(hyb_exx_coef) subroutine XC(hyb_cam_coef)(p, omega, alpha, beta) bind(c) import type(c_ptr), value :: p real(RTYPE), intent(out) :: omega, alpha, beta end subroutine XC(hyb_cam_coef) subroutine XC(nlc_coef)(p, nlc_b, nlc_c) bind(c) import type(c_ptr), value :: p real(RTYPE), intent(out) :: nlc_b, nlc_c end subroutine XC(nlc_coef) subroutine XC(hyb_gga_xc_hse_set_params)(p, alpha, omega) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: alpha, omega end subroutine XC(hyb_gga_xc_hse_set_params) subroutine XC(hyb_gga_xc_pbeh_set_params)(p, alpha) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: alpha end subroutine XC(hyb_gga_xc_pbeh_set_params) end interface ! the meta-GGAs !---------------------------------------------------------------- interface subroutine XC(mgga)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(RTYPE), intent(out) :: v2rho2(*), v2sigma2(*), v2lapl2(*), v2tau2(*), v2rhosigma(*), v2rholapl(*), & v2rhotau(*), v2sigmalapl(*), v2sigmatau(*), v2lapltau(*) end subroutine XC(mgga) subroutine XC(mgga_exc)(p, np, rho, sigma, lapl, tau, zk) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: zk(*) end subroutine XC(mgga_exc) subroutine XC(mgga_exc_vxc)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) end subroutine XC(mgga_exc_vxc) subroutine XC(mgga_vxc)(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) end subroutine XC(mgga_vxc) subroutine XC(mgga_fxc)(p, np, rho, sigma, lapl, tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) bind(c) import type(c_ptr), value :: p integer(c_int), value :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: v2rho2(*), v2sigma2(*), v2lapl2(*), v2tau2(*), v2rhosigma(*), v2rholapl(*), & v2rhotau(*), v2sigmalapl(*), v2sigmatau(*), v2lapltau(*) end subroutine XC(mgga_fxc) end interface interface subroutine XC(mgga_x_tb09_set_params)(p, c) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: c end subroutine XC(mgga_x_tb09_set_params) subroutine XC(mgga_x_tpss_set_params)(p, b, c, e, kappa, mu) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: b, c, e, kappa, mu end subroutine XC(mgga_x_tpss_set_params) subroutine XC(mgga_c_bc95_set_params)(p, css, copp) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: css, copp end subroutine XC(mgga_c_bc95_set_params) subroutine XC(mgga_c_pkzb_set_params)(p, beta, d, c0_0, c0_1, c0_2, c0_3) bind(c) import type(c_ptr), value :: p real(RTYPE), value :: beta, d, c0_0, c0_1, c0_2, c0_3 end subroutine XC(mgga_c_pkzb_set_params) end interface contains !---------------------------------------------------------------- subroutine FXC(version)(major, minor, micro) integer, intent(out) :: major, minor, micro call XC(version)(major, minor, micro) end subroutine FXC(version) subroutine FXC(version_string)(version) character(len=*), intent(out) :: version type(c_ptr) :: c_version c_version = XC(version_string)() call c_to_f_string_ptr(c_version, version) end subroutine FXC(version_string) !---------------------------------------------------------------- integer function FXC(func_info_get_number)(info) result(number) type(FXC(func_info_t)), intent(in) :: info number = XC(func_info_get_number)(info%ptr) end function FXC(func_info_get_number) integer function FXC(func_info_get_kind)(info) result(kind) type(FXC(func_info_t)), intent(in) :: info kind = XC(func_info_get_kind)(info%ptr) end function FXC(func_info_get_kind) character(len=128) function FXC(func_info_get_name)(info) result(name) type(FXC(func_info_t)), intent(in) :: info call c_to_f_string_ptr(XC(func_info_get_name)(info%ptr), name) end function FXC(func_info_get_name) integer function FXC(func_info_get_family)(info) result(family) type(FXC(func_info_t)), intent(in) :: info family = XC(func_info_get_family)(info%ptr) end function FXC(func_info_get_family) integer function FXC(func_info_get_flags)(info) result(flags) type(FXC(func_info_t)), intent(in) :: info flags = XC(func_info_get_flags)(info%ptr) end function FXC(func_info_get_flags) character(len=120) function FXC(func_info_get_refs)(info, number) result(ref) type(FXC(func_info_t)), intent(in) :: info integer, intent(inout) :: number ! number of the reference. Must be 0 in the first call type(c_ptr) :: c_ref c_ref = XC(func_info_get_ref)(info%ptr, number) if (c_associated(c_ref)) then call c_to_f_string_ptr(c_ref, ref) number = number + 1 if (.not. c_associated(XC(func_info_get_ref)(info%ptr, number))) number = -1 end if end function FXC(func_info_get_refs) !---------------------------------------------------------------- subroutine FXC(func_init)(p, functional, nspin) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: functional integer, intent(in) :: nspin integer :: ierr p%ptr = XC(func_alloc)() ierr = XC(func_init)(p%ptr, functional, nspin) end subroutine FXC(func_init) subroutine FXC(func_end)(p) type(FXC(func_t)), intent(inout) :: p call XC(func_end)(p%ptr) call XC(func_free)(p%ptr) end subroutine FXC(func_end) type(FXC(func_info_t)) function FXC(func_get_info)(p) result(info) type(FXC(func_t)), intent(in) :: p info%ptr = XC(func_get_info)(p%ptr) end function FXC(func_get_info) character(len=128) function FXC(functional_get_name)(number) result(name) integer, intent(in) :: number call c_to_f_string_ptr(XC(functional_get_name)(number), name) end function FXC(functional_get_name) integer function FXC(functional_get_number)(func_string) result(number) character(len=*), intent(in) :: func_string number = XC(functional_get_number)(f_to_c_string(func_string)) end function FXC(functional_get_number) integer function FXC(family_from_id)(id, family, number) integer, intent(in) :: id integer, intent(out), optional, target :: family, number type(c_ptr) c_family, c_number integer, pointer :: f_family, f_number if (present(family)) then f_family => family call c_f_pointer(c_family, f_family) else c_family = C_NULL_PTR end if if (present(number)) then f_number => number call c_f_pointer(c_number, f_number) else c_number = C_NULL_PTR end if FXC(family_from_id) = XC(family_from_id)(id, c_family, c_number) end function FXC(family_from_id) ! LDAs !---------------------------------------------------------------- subroutine FXC(lda)(p, np, rho, zk, vrho, v2rho2, v3rho3) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: zk(*), vrho(*), v2rho2(*), v3rho3(*) call XC(lda)(p%ptr, np, rho, zk, vrho, v2rho2, v3rho3) end subroutine FXC(lda) subroutine FXC(lda_exc)(p, np, rho, zk) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: zk(*) call XC(lda_exc)(p%ptr, np, rho, zk) end subroutine FXC(lda_exc) subroutine FXC(lda_exc_vxc)(p, np, rho, zk, vrho) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: zk(*), vrho(*) call XC(lda_exc_vxc)(p%ptr, np, rho, zk, vrho) end subroutine FXC(lda_exc_vxc) subroutine FXC(lda_vxc)(p, np, rho, vrho) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: vrho(*) call XC(lda_vxc)(p%ptr, np, rho, vrho) end subroutine FXC(lda_vxc) subroutine FXC(lda_fxc)(p, np, rho, v2rho2) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: v2rho2(*) call XC(lda_fxc)(p%ptr, np, rho, v2rho2) end subroutine FXC(lda_fxc) subroutine FXC(lda_kxc)(p, np, rho, v3rho3) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*) real(RTYPE), intent(out) :: v3rho3(*) call XC(lda_kxc)(p%ptr, np, rho, v3rho3) end subroutine FXC(lda_kxc) subroutine FXC(lda_x_set_params)(p, alpha, relativistic, omega) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: alpha, omega integer, intent(in) :: relativistic call XC(lda_x_set_params)(p%ptr, alpha, relativistic, omega) end subroutine FXC(lda_x_set_params) subroutine FXC(lda_x_1d_set_params)(p, interaction, bb) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: interaction real(RTYPE), intent(in) :: bb call XC(lda_x_1d_set_params)(p%ptr, interaction, bb) end subroutine FXC(lda_x_1d_set_params) subroutine FXC(lda_c_1d_csc_set_params)(p, interaction, bb) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: interaction real(RTYPE), intent(in) :: bb call XC(lda_c_1d_csc_set_params)(p%ptr, interaction, bb) end subroutine FXC(lda_c_1d_csc_set_params) subroutine FXC(lda_c_xalpha_set_params)(p, alpha) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: alpha call XC(lda_c_xalpha_set_params)(p%ptr, alpha) end subroutine FXC(lda_c_xalpha_set_params) subroutine FXC(lda_c_2d_prm_set_params)(p, n) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: n call XC(lda_c_2d_prm_set_params)(p%ptr, n) end subroutine FXC(lda_c_2d_prm_set_params) subroutine FXC(lda_c_vwn_set_params)(p, spin_interpolation) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: spin_interpolation call XC(lda_c_vwn_set_params)(p%ptr, spin_interpolation) end subroutine FXC(lda_c_vwn_set_params) subroutine FXC(lda_xc_ksdt_set_params)(p, t) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: t call XC(lda_xc_ksdt_set_params)(p%ptr, t) end subroutine FXC(lda_xc_ksdt_set_params) ! GGAs !---------------------------------------------------------------- subroutine FXC(gga)(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*) real(RTYPE), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) real(RTYPE), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) call XC(gga)(p%ptr, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) end subroutine FXC(gga) subroutine FXC(gga_exc)(p, np, rho, sigma, zk) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: zk(*) call XC(gga_exc)(p%ptr, np, rho, sigma, zk) end subroutine FXC(gga_exc) subroutine FXC(gga_exc_vxc)(p, np, rho, sigma, zk, vrho, vsigma) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*) call XC(gga_exc_vxc)(p%ptr, np, rho, sigma, zk, vrho, vsigma) end subroutine FXC(gga_exc_vxc) subroutine FXC(gga_vxc)(p, np, rho, sigma, vrho, vsigma) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: vrho(*), vsigma(*) call XC(gga_vxc)(p%ptr, np, rho, sigma, vrho, vsigma) end subroutine FXC(gga_vxc) subroutine FXC(gga_fxc)(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: v2rho2(*), v2rhosigma(*), v2sigma2(*) call XC(gga_fxc)(p%ptr, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) end subroutine FXC(gga_fxc) subroutine FXC(gga_kxc)(p, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*) real(RTYPE), intent(out) :: v3rho3(*), v3rho2sigma(*), v3rhosigma2(*), v3sigma3(*) call XC(gga_kxc)(p%ptr, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) end subroutine FXC(gga_kxc) subroutine FXC(gga_lb_modified)(p, np, rho, grho, r, dedd) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), grho(*) real(RTYPE), intent(in) :: r real(RTYPE), intent(out) :: dedd(*) call XC(gga_lb_modified)(p%ptr, np, rho, grho, r, dedd) end subroutine FXC(gga_lb_modified) subroutine FXC(gga_x_b86_set_params)(p, beta, gamma, omega) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: beta, gamma, omega call XC(gga_x_b86_set_params)(p%ptr, beta, gamma, omega) end subroutine FXC(gga_x_b86_set_params) subroutine FXC(gga_x_b88_set_params)(p, beta, gamma) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: beta, gamma call XC(gga_x_b88_set_params)(p%ptr, beta, gamma) end subroutine FXC(gga_x_b88_set_params) subroutine FXC(gga_x_pbe_set_params)(p, kappa, mu) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: kappa, mu call XC(gga_x_pbe_set_params)(p%ptr, kappa, mu) end subroutine FXC(gga_x_pbe_set_params) subroutine FXC(gga_c_pbe_set_params)(p, beta) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: beta call XC(gga_c_pbe_set_params)(p%ptr, beta) end subroutine FXC(gga_c_pbe_set_params) subroutine FXC(gga_x_pw91_set_params)(p, a, b, c, d, f, alpha, expo) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: a, b, c, d, f, alpha, expo call XC(gga_x_pw91_set_params)(p%ptr, a, b, c, d, f, alpha, expo) end subroutine FXC(gga_x_pw91_set_params) subroutine FXC(gga_x_pw91_set_params2)(p, bt, alpha, expo) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: bt, alpha, expo call XC(gga_x_pw91_set_params2)(p%ptr, bt, alpha, expo) end subroutine FXC(gga_x_pw91_set_params2) subroutine FXC(gga_x_rpbe_set_params)(p, kappa, mu) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: kappa, mu call XC(gga_x_rpbe_set_params)(p%ptr, kappa, mu) end subroutine FXC(gga_x_rpbe_set_params) subroutine FXC(gga_x_optx_set_params)(p, a, b, gamma) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: a, b, gamma call XC(gga_x_optx_set_params)(p%ptr, a, b, gamma) end subroutine FXC(gga_x_optx_set_params) subroutine FXC(gga_c_lyp_set_params)(p, a, b, c, d) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: a, b, c, d call XC(gga_c_lyp_set_params)(p%ptr, a, b, c, d) end subroutine FXC(gga_c_lyp_set_params) subroutine FXC(gga_lb_set_params)(p, modified, threshold, ip, qtot) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: modified real(RTYPE), intent(in) :: threshold, ip, qtot call XC(gga_lb_set_params)(p%ptr, modified, threshold, ip, qtot) end subroutine FXC(gga_lb_set_params) subroutine FXC(gga_k_tflw_set_params)(p, gamma, lambda, n) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: gamma, lambda integer, intent(in) :: n call XC(gga_k_tflw_set_params)(p%ptr, gamma, lambda, n) end subroutine FXC(gga_k_tflw_set_params) subroutine FXC(gga_x_2d_b88_set_params)(p, beta) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: beta call XC(gga_x_2d_b88_set_params)(p%ptr, beta) end subroutine FXC(gga_x_2d_b88_set_params) subroutine FXC(gga_x_wpbeh_set_params)(p, omega) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: omega call XC(gga_x_wpbeh_set_params)(p%ptr, omega) end subroutine FXC(gga_x_wpbeh_set_params) subroutine FXC(gga_x_hjs_set_params)(p, omega) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: omega call XC(gga_x_hjs_set_params)(p%ptr, omega) end subroutine FXC(gga_x_hjs_set_params) subroutine FXC(gga_x_ityh_set_params)(p, func_id, omega) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: func_id real(RTYPE), intent(in) :: omega call XC(gga_x_ityh_set_params)(p%ptr, func_id, omega) end subroutine FXC(gga_x_ityh_set_params) subroutine FXC(gga_x_sfat_set_params)(p, func_id, omega) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: func_id real(RTYPE), intent(in) :: omega call XC(gga_x_sfat_set_params)(p%ptr, func_id, omega) end subroutine FXC(gga_x_sfat_set_params) subroutine FXC(gga_x_ssb_sw_set_params)(p, a, b, c, d, e) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: a, b, c, d, e call XC(gga_x_ssb_sw_set_params)(p%ptr, a, b, c, d, e) end subroutine FXC(gga_x_ssb_sw_set_params) subroutine FXC(gga_x_kt_set_params)(p, gamma, delta) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: gamma, delta call XC(gga_x_kt_set_params)(p%ptr, gamma, delta) end subroutine FXC(gga_x_kt_set_params) subroutine FXC(gga_x_lambda_set_params)(p, n) type(FXC(func_t)), intent(inout) :: p integer, intent(in) :: n call XC(gga_x_lambda_set_params)(p%ptr, n) end subroutine FXC(gga_x_lambda_set_params) real(RTYPE) function FXC(gga_ak13_get_asymptotic)(homo) result(asymptotic) real(RTYPE), intent(in) :: homo asymptotic = XC(gga_ak13_get_asymptotic)(homo) end function FXC(gga_ak13_get_asymptotic) real(RTYPE) function FXC(hyb_exx_coef)(p) result(coef) type(FXC(func_t)), intent(in) :: p coef = XC(hyb_exx_coef)(p%ptr) end function FXC(hyb_exx_coef) subroutine FXC(hyb_cam_coef)(p, omega, alpha, beta) type(FXC(func_t)), intent(in) :: p real(RTYPE), intent(out) :: omega, alpha, beta call XC(hyb_cam_coef)(p%ptr, omega, alpha, beta) end subroutine FXC(hyb_cam_coef) subroutine FXC(nlc_coef)(p, nlc_b, nlc_c) type(FXC(func_t)), intent(in) :: p real(RTYPE), intent(out) :: nlc_b, nlc_c call XC(nlc_coef)(p%ptr, nlc_b, nlc_c) end subroutine FXC(nlc_coef) subroutine FXC(hyb_gga_xc_hse_set_params)(p, alpha, omega) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: alpha, omega call XC(hyb_gga_xc_hse_set_params)(p%ptr, alpha, omega) end subroutine FXC(hyb_gga_xc_hse_set_params) subroutine FXC(hyb_gga_xc_pbeh_set_params)(p, alpha) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: alpha call XC(hyb_gga_xc_pbeh_set_params)(p%ptr, alpha) end subroutine FXC(hyb_gga_xc_pbeh_set_params) ! the meta-GGAs !---------------------------------------------------------------- subroutine FXC(mgga)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) real(RTYPE), intent(out) :: v2rho2(*), v2sigma2(*), v2lapl2(*), v2tau2(*), v2rhosigma(*), v2rholapl(*), & v2rhotau(*), v2sigmalapl(*), v2sigmatau(*), v2lapltau(*) call XC(mgga)(p%ptr, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) end subroutine FXC(mgga) subroutine FXC(mgga_exc)(p, np, rho, sigma, lapl, tau, zk) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: zk(*) call XC(mgga_exc)(p%ptr, np, rho, sigma, lapl, tau, zk) end subroutine FXC(mgga_exc) subroutine FXC(mgga_exc_vxc)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: zk(*), vrho(*), vsigma(*), vlapl(*), vtau(*) call XC(mgga_exc_vxc)(p%ptr, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) end subroutine FXC(mgga_exc_vxc) subroutine FXC(mgga_vxc)(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: vrho(*), vsigma(*), vlapl(*), vtau(*) call XC(mgga_vxc)(p%ptr, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) end subroutine FXC(mgga_vxc) subroutine FXC(mgga_fxc)(p, np, rho, sigma, lapl, tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) type(FXC(func_t)), intent(in) :: p integer, intent(in) :: np real(RTYPE), intent(in) :: rho(*), sigma(*), lapl(*), tau(*) real(RTYPE), intent(out) :: v2rho2(*), v2sigma2(*), v2lapl2(*), v2tau2(*), v2rhosigma(*), & v2rholapl(*), v2rhotau(*), v2sigmalapl(*), v2sigmatau(*), v2lapltau(*) call XC(mgga_fxc)(p%ptr, np, rho, sigma, lapl, tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) end subroutine FXC(mgga_fxc) subroutine FXC(mgga_x_tb09_set_params)(p, c) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: c call XC(mgga_x_tb09_set_params)(p%ptr, c) end subroutine FXC(mgga_x_tb09_set_params) subroutine FXC(mgga_x_tpss_set_params)(p, b, c, e, kappa, mu) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: b, c, e, kappa, mu call XC(mgga_x_tpss_set_params)(p%ptr, b, c, e, kappa, mu) end subroutine FXC(mgga_x_tpss_set_params) subroutine FXC(mgga_c_bc95_set_params)(p, css, copp) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: css, copp call XC(mgga_c_bc95_set_params)(p%ptr, css, copp) end subroutine FXC(mgga_c_bc95_set_params) subroutine FXC(mgga_c_pkzb_set_params)(p, beta, d, c0_0, c0_1, c0_2, c0_3) type(FXC(func_t)), intent(inout) :: p real(RTYPE), intent(in) :: beta, d, c0_0, c0_1, c0_2, c0_3 call XC(mgga_c_pkzb_set_params)(p%ptr, beta, d, c0_0, c0_1, c0_2, c0_3) end subroutine FXC(mgga_c_pkzb_set_params) ! Helper functions to convert between C and Fortran strings ! Based on the routines by Joseph M. Krahn function f_to_c_string(f_string) result(c_string) character(len=*), intent(in) :: f_string character(kind=c_char,len=1) :: c_string(len_trim(f_string)+1) integer :: i, strlen strlen = len_trim(f_string) forall (i=1:strlen) c_string(i) = f_string(i:i) end forall c_string(strlen+1) = C_NULL_CHAR end function f_to_c_string subroutine c_to_f_string(c_string, f_string) character(kind=c_char,len=1), intent(in) :: c_string(*) character(len=*), intent(out) :: f_string integer :: i i = 1 do while(c_string(i) /= C_NULL_CHAR .and. i <= len(f_string)) f_string(i:i) = c_string(i) i = i + 1 end do if (i < len(f_string)) f_string(i:) = ' ' end subroutine c_to_f_string subroutine c_to_f_string_ptr(c_string, f_string) type(c_ptr), intent(in) :: c_string character(len=*), intent(out) :: f_string character(len=1, kind=c_char), pointer :: p_chars(:) integer :: i if (.not. c_associated(c_string)) then f_string = ' ' else call c_f_pointer(c_string, p_chars, [huge(0)]) i = 1 do while(p_chars(i) /= C_NULL_CHAR .and. i <= len(f_string)) f_string(i:i) = p_chars(i) i = i + 1 end do if (i < len(f_string)) f_string(i:) = ' ' end if end subroutine c_to_f_string_ptr end module FXC(lib_m) !! Local Variables: !! mode: f90 !! coding: utf-8 !! End: libxc-3.0.0/src/mgga_x_tau_hcth.c0000664000175000017500000000522512706113517013621 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_TAU_HCTH 205 /* tau-HCTH from Boese and Handy */ /* Eq. (22) */ static void eq_22(int order, FLOAT t, FLOAT *fx, FLOAT *dfxdt) { FLOAT CFermi = (3.0/5.0) * POW(6.0*M_PI*M_PI, 2.0/3.0); FLOAT w, w2; w = (CFermi - t)/(CFermi + t); w2 = w*w; *fx = w*(1.0 - 2.0*w2 + w2*w2); if(order < 1) return; *dfxdt = 1.0 - 6.0*w2 + 5.0*w2*w2; *dfxdt *= -2.0*CFermi/((CFermi + t)*(CFermi + t)); } static void eq_29(int order, FLOAT x, FLOAT *ux, FLOAT *duxdx) { static FLOAT gamX = 0.004; FLOAT x2, denom; x2 = x*x; denom = 1.0 + gamX*x2; *ux = gamX*x2/denom; if(order < 1) return; *duxdx = 2.0*gamX*x/(denom*denom); } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { const FLOAT cx_local [4] = {1.10734, -1.0534, 6.3491, -2.5531}; const FLOAT cx_nlocal[4] = {0.00110, -0.3041, 6.9543, -0.7235}; FLOAT ux, ux2, gxl, gxnl, fx; FLOAT duxdx, dgxldu, dgxnldu, dfxdt; eq_29(r->order, r->x, &ux, &duxdx); eq_22(r->order, 2.0*r->t, &fx, &dfxdt); ux2 = ux*ux; gxl = cx_local [0] + ux*(cx_local [1] + cx_local [2]*ux + cx_local [3]*ux2); gxnl = cx_nlocal[0] + ux*(cx_nlocal[1] + cx_nlocal[2]*ux + cx_nlocal[3]*ux2); r->f = gxl + gxnl*fx; if(r->order < 1) return; dgxldu = cx_local [1] + 2.0*cx_local [2]*ux + 3.0*cx_local [3]*ux2; dgxnldu = cx_nlocal[1] + 2.0*cx_nlocal[2]*ux + 3.0*cx_nlocal[3]*ux2; r->dfdx = (dgxldu + dgxnldu*fx)*duxdx; r->dfdt = 2.0*gxnl*dfxdt; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_tau_hcth) = { XC_MGGA_X_TAU_HCTH, XC_EXCHANGE, "tau-HCTH", XC_FAMILY_MGGA, {&xc_ref_Boese2002_9559, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-3.0.0/src/lda_c_hl.c0000664000175000017500000001125512706113517012225 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ L. Hedin and B.I. Lundqvist O. Gunnarsson and B. I. Lundqvist ************************************************************************/ #define XC_LDA_C_HL 4 /* Hedin & Lundqvist */ #define XC_LDA_C_GL 5 /* Gunnarson & Lundqvist */ #define XC_LDA_C_vBH 17 /* von Barth & Hedin */ static void hl_f(int func, int order, int i, FLOAT rs, FLOAT *zk, FLOAT *drs, FLOAT *d2rs, FLOAT *d3rs) { static const FLOAT r[3][2] = {{21.0, 21.0}, /* HL unpolarized only*/ {11.4, 15.9}, /* GL */ {30, 75 }}; /* vBH */ static const FLOAT c[3][2] = {{0.0225, 0.0225}, /* HL unpolarized only */ {0.0333, 0.0203}, /* GL */ {0.0252, 0.0127}}; /* vBH */ FLOAT a, x, x2, x3; x = rs/r[func][i]; x2 = x*x; x3 = x2*x; a = LOG(1.0 + 1.0/x); *zk = -c[func][i]*((1.0 + x3)*a - x2 + 0.5*x - 1.0/3.0); if(order < 1) return; *drs = 3.0*x*(x*a - 1) - 1/x + 3.0/2.0; *drs *= -c[func][i]/r[func][i]; if(order < 2) return; *d2rs = -3.0 + 1.0/x2 - 3.0*x/(1.0 + x) + 6.0*x*a; *d2rs *= -c[func][i]/(r[func][i]*r[func][i]); if(order < 3) return; *d3rs = -2.0/x3 + 3.0*x/((1.0 + x)*(1.0 + x)) - 9.0/(1.0 + x) + 6.0*a; *d3rs *= -c[func][i]/(r[func][i]*r[func][i]*r[func][i]); } void XC(lda_c_hl_func)(const XC(func_type) *p, XC(lda_work_t) *r) { int func; FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT fz, dfz, d2fz, d3fz; switch(p->info->number){ case XC_LDA_C_GL: func = 1; break; case XC_LDA_C_vBH: func = 2; break; default: func = 0; /* original HL */ } hl_f(func, r->order, 0, r->rs[1], &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ /* get ferromagnetic values */ hl_f(func, r->order, 1, r->rs[1], &ecf, &vcf, &fcf, &kcf); fz = FZETA(r->zeta); r->zk = ecp + (ecf - ecp)*fz; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vcp; else{ dfz = DFZETA(r->zeta); r->dedrs = vcp + (vcf - vcp)*fz; r->dedz = (ecf - ecp)*dfz; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fcp; else{ d2fz = D2FZETA(r->zeta); r->d2edrs2 = fcp + (fcf - fcp)*fz; r->d2edrsz = (vcf - vcp)*dfz; r->d2edz2 = (ecf - ecp)*d2fz; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kcp; else{ d3fz = D3FZETA(r->zeta); r->d3edrs3 = kcp + (kcf - kcp)*fz; r->d3edrs2z = (fcf - fcp)*dfz; r->d3edrsz2 = (vcf - vcp)*d2fz; r->d3edz3 = (ecf - ecp)*d3fz; } } #define func XC(lda_c_hl_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_hl) = { XC_LDA_C_HL, XC_CORRELATION, "Hedin & Lundqvist", XC_FAMILY_LDA, {&xc_ref_Hedin1971_2064, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-16, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_gl) = { XC_LDA_C_GL, XC_CORRELATION, "Gunnarson & Lundqvist", XC_FAMILY_LDA, {&xc_ref_Gunnarsson1976_4274, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-12, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_vbh) = { XC_LDA_C_vBH, XC_CORRELATION, "von Barth & Hedin", XC_FAMILY_LDA, {&xc_ref_vonBarth1972_1629, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-14, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/mgga_x_m06l.c0000664000175000017500000001241112706113517012573 00000000000000/* Copyright (C) 2008 Lara Ferrigni, Georg Madsen, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_M06_L 203 /* M06-Local functional of Minnesota */ #define XC_MGGA_X_M06_HF 216 /* Worker for M06-HF functional */ #define XC_MGGA_X_M06 217 /* Worker for M06 functional */ static const FLOAT a_m06l[12] = { 0.3987756, 0.2548219, 0.3923994, -2.103655, -6.302147, 10.97615, 30.97273, -23.18489, -56.73480, 21.60364, 34.21814, -9.049762 }; static const FLOAT d_m06l[6] = {0.6012244, 0.004748822, -0.008635108, -0.000009308062, 0.00004482811, 0.0}; static const FLOAT a_m06hf[12] = { 1.179732e-01, -1.066708e+00, -1.462405e-01, 7.481848e+00, 3.776679e+00, -4.436118e+01, -1.830962e+01, 1.003903e+02, 3.864360e+01, -9.806018e+01, -2.557716e+01, 3.590404e+01 }; static const FLOAT d_m06hf[6] = {-1.179732e-01, -2.500000e-03, -1.180065e-02, 0.0, 0.0, 0.0}; static const FLOAT a_m06[12] = { 5.877943e-01, -1.371776e-01, 2.682367e-01, -2.515898e+00, -2.978892e+00, 8.710679e+00, 1.688195e+01, -4.489724e+00, -3.299983e+01, -1.449050e+01, 2.043747e+01, 1.256504e+01 }; static const FLOAT d_m06[6] = {1.422057e-01, 7.370319e-04, -1.601373e-02, 0.0, 0.0, 0.0}; typedef struct{ const FLOAT *a, *d; } mgga_x_m06l_params; static void mgga_x_m06l_init(XC(func_type) *p) { mgga_x_m06l_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_x_m06l_params)); params = (mgga_x_m06l_params *)p->params; switch(p->info->number){ case XC_MGGA_X_M06_L: params->a = a_m06l; params->d = d_m06l; break; case XC_MGGA_X_M06_HF: params->a = a_m06hf; params->d = d_m06hf; break; case XC_MGGA_X_M06: params->a = a_m06; params->d = d_m06; break; default: fprintf(stderr, "Internal error in mgga_x_m06l\n"); exit(1); } p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(sizeof(XC(func_type) *)*p->n_func_aux); p->func_aux[0] = (XC(func_type) *) malloc(sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE, p->nspin); } /* Eq. (8) */ void XC(mgga_series_w)(int order, int n, const FLOAT *a, FLOAT t, FLOAT *fw, FLOAT *dfwdt) { FLOAT w, w_den, wp; int i; w_den = K_FACTOR_C + t; w = (K_FACTOR_C - t)/w_den; *fw = 0.0; if(order>0) *dfwdt = 0.0; wp = 1.0; for(i=0; i0) *dfwdt += i*a[i]*wp; wp *= w; } if (order>0){ *dfwdt /= w; *dfwdt *= -2.0*K_FACTOR_C/(w_den*w_den); } } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { const FLOAT alpha = 0.00186726; /* set alpha of Eq. (4) */ mgga_x_m06l_params *params; FLOAT f_pbe, dfdx_pbe; FLOAT h, dhdx, dhdz, fw, dfwdt; assert(pt!=NULL && pt->params != NULL); params = (mgga_x_m06l_params *)pt->params; XC(gga_x_pbe_enhance)(pt->func_aux[0], r->order, r->x, &f_pbe, &dfdx_pbe, NULL, NULL); XC(mgga_series_w)(r->order, 12, params->a, r->t, &fw, &dfwdt); /* there is a factor if 2 in the definition of z, as in Theor. Chem. Account 120, 215 (2008) */ XC(mgga_x_gvt4_func)(r->order, r->x, 2.0*(r->t - K_FACTOR_C), alpha, params->d, &h, &dhdx, &dhdz); /* A MINUS was missing in Eq. (7) of the paper */ r->f = f_pbe*fw + h; if(r->order < 1) return; r->dfdx = dfdx_pbe*fw + dhdx; r->dfdt = f_pbe*dfwdt + 2.0*dhdz; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_m06_l) = { XC_MGGA_X_M06_L, XC_EXCHANGE, "Minnesota M06-L functional", XC_FAMILY_MGGA, {&xc_ref_Zhao2006_194101, &xc_ref_Zhao2008_215, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m06l_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_m06_hf) = { XC_MGGA_X_M06_HF, XC_EXCHANGE, "Worker for hyb_mgga_xc_m06_hf", XC_FAMILY_MGGA, {&xc_ref_Zhao2006_13126, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m06l_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_m06) = { XC_MGGA_X_M06, XC_EXCHANGE, "Worker for hyb_mgga_xc_m06", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_215, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m06l_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-3.0.0/src/gga_k_ol1.c0000664000175000017500000000323712706113517012324 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_OL1 512 /* Ou-Yang and Levy v.1 */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { const FLOAT c4 = 0.00677; FLOAT ss, ss2; ss = x/M_CBRT2; ss2 = ss*ss; *f = 1.0 + (ss2/72.0 + c4*ss)/K_FACTOR_C; if(order < 1) return; *dfdx = (2.0*ss/72.0 + c4)/(K_FACTOR_C*M_CBRT2); if(order < 2) return; *d2fdx2 = 2.0/(72.0*K_FACTOR_C*M_CBRT2*M_CBRT2); } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_ol1) = { XC_GGA_K_OL1, XC_KINETIC, "Ou-Yang and Levy v.1", XC_FAMILY_GGA, {&xc_ref_OuYang1991_379, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/Makefile.am0000664000175000017500000002261012706113517012365 00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA ## 02110-1301, USA. ## ## $Id: Makefile.am 12344 2016-04-20 21:03:16Z lehtola $ bin_PROGRAMS = xc-info noinst_PROGRAMS = genwiki xc_info_SOURCES = xc-info.c xc_info_LDADD = libxc.la -lm xc_info_LDFLAGS = genwiki_SOURCES = genwiki.c genwiki_LDADD = libxc.la -lm genwiki_LDFLAGS = lib_LTLIBRARIES = libxc.la libxc_la_FUNC_SOURCES = \ special_functions.c bessel.c expint_e1.c integrate.c util.c \ mix_func.c func_info.c functionals.c version.c \ lda.c \ lda_x.c lda_x_1d.c lda_x_2d.c lda_c_wigner.c lda_c_gombas.c \ lda_c_rpa.c lda_c_hl.c lda_c_vwn.c lda_c_pz.c lda_c_pw.c \ lda_c_ml1.c lda_c_rc04.c lda_xc_teter93.c lda_c_1d_csc.c \ lda_c_1d_loos.c lda_c_2d_amgb.c lda_c_2d_prm.c stoll.c \ lda_k_tf.c lda_xc_zlp.c lda_xc_ksdt.c \ gga.c \ gga_x_lg93.c gga_x_pbe.c gga_x_rpbe.c gga_x_pbea.c \ gga_x_mpbe.c gga_x_herman.c gga_x_b86.c gga_x_b88.c \ gga_x_g96.c gga_x_pw86.c gga_x_pw91.c gga_x_optx.c \ gga_x_airy.c gga_x_c09x.c gga_x_dk87.c gga_x_ft97.c \ gga_x_wc.c gga_x_am05.c gga_x_bayesian.c gga_x_kt.c \ gga_x_htbs.c gga_c_pbe.c gga_c_lyp.c gga_c_p86.c gga_c_pw91.c \ gga_c_am05.c gga_c_lm.c gga_c_wl.c gga_c_wi.c gga_x_lb.c \ gga_xc_b97.c gga_xc_edf1.c gga_xc_1w.c gga_c_optc.c \ gga_c_tca.c gga_x_bpccac.c gga_x_sogga11.c gga_c_sogga11.c \ gga_xc_th.c gga_x_wpbeh.c gga_x_hjs.c gga_x_ityh.c \ gga_x_sfat.c gga_x_ev93.c gga_x_ak13.c gga_x_q2d.c gga_c_q2d.c \ gga_x_ssb_sw.c gga_c_ft97.c gga_c_op.c gga_x_n12.c \ gga_x_lv_rpw86.c gga_x_2d_b86.c gga_x_2d_b86_mgc.c \ gga_x_2d_b88.c gga_x_2d_pbe.c gga_k_tflw.c gga_k_pearson.c \ gga_k_ol1.c gga_k_ol2.c gga_k_dk.c gga_k_meyer.c gga_x_vmt.c \ gga_x_hcth_a.c gga_x_cap.c \ gga_xc_oblyp_d.c hyb_gga_xc_b3lyp.c hyb_gga_xc_o3lyp.c \ hyb_gga_xc_pbeh.c hyb_gga_xc_b1wc.c \ hyb_gga_xc_hse.c hyb_gga_xc_cam_b3lyp.c \ hyb_gga_xc_camy_blyp.c hyb_gga_xc_camy_b3lyp.c \ hyb_gga_xc_lcy_pbe.c hyb_gga_xc_lcy_blyp.c gga_xc_vv10.c \ hyb_gga_xc_edf2.c \ mgga.c \ mgga_x_lta.c mgga_x_tpss.c mgga_x_br89.c mgga_x_gvt4.c \ mgga_x_m06l.c mgga_x_tau_hcth.c mgga_x_2d_prhg07.c \ mgga_x_pkzb.c mgga_x_m05.c mgga_x_m08.c mgga_x_ms.c \ mgga_x_mn12.c mgga_x_mk00.c mgga_c_vsxc.c mgga_c_pkzb.c \ mgga_c_bc95.c mgga_c_m08.c mgga_c_cc06.c mgga_c_cs.c \ mgga_xc_otpss_d.c mgga_xc_zlp.c hyb_mgga_xc_m05.c \ mgga_x_mbeef.c mgga_xc_b97mv.c mgga_x_scan.c mgga_c_scan.c \ hyb_mgga_xc_tpssh.c mgga_x_mvs.c hyb_mgga_x_mvsh.c libxc_la_FUNC_SINGLE_SOURCES = $(libxc_la_FUNC_SOURCES:.c=_s.c) libxc_la_SOURCES = references.c $(libxc_la_FUNC_SOURCES) libxc_la_LDFLAGS = -version-info $(XC_LT_VERSION) if COMPILE_SINGLE nodist_libxc_la_SOURCES = $(libxc_la_FUNC_SINGLE_SOURCES) endif if COMPILE_FORTRAN lib_LTLIBRARIES += libxcf90.la libxcf90_la_SOURCES = xc_f.c nodist_libxcf90_la_SOURCES = libxc_funcs.f90 libxc.f90 if COMPILE_SINGLE nodist_libxcf90_la_SOURCES += xc_f_s.c libxc_s.f90 endif # libtool stuff libxcf90_la_LDFLAGS = -version-info $(XC_LT_VERSION) libxcf90_la_LIBADD = libxc.la # this is a hack to go around buggy libtool/automake versions libxcf90_la_LIBTOOLFLAGS = --tag=F77 endif if COMPILE_FORTRAN03 lib_LTLIBRARIES += libxcf03.la nodist_libxcf03_la_SOURCES = libxcf03.f90 if COMPILE_SINGLE nodist_libxcf03_la_SOURCES += libxcf03_s.f90 endif # libtool stuff libxcf03_la_LDFLAGS = -version-info $(XC_LT_VERSION) libxcf03_la_LIBADD = libxc.la # this is a hack to go around buggy libtool/automake versions libxcf03_la_LIBTOOLFLAGS = --tag=F77 endif # this is a hack to go around buggy libtool/automake versions LTFCCOMPILE = $(LIBTOOL) --mode=compile --tag=F77 $(FC) $(AM_FCFLAGS) $(FCFLAGS) FCLINK = $(LIBTOOL) --mode=link --tag=F77 $(FCLD) $(AM_FCFLAGS) $(FCFLAGS) \ $(AM_LDFLAGS) $(LDFLAGS) -o $@ dist_noinst_SCRIPTS = get_funcs.pl noinst_HEADERS = \ string_f.h references.h util.h work_lda.c \ work_gga_x.c work_gga_c.c \ work_mgga_x.c work_mgga_c.c \ libxc_master.F90 libxc_master.F03 include_HEADERS = xc.h xc_config.h xc_unconfig.h nodist_include_HEADERS = xc_funcs.h if COMPILE_SINGLE include_HEADERS += xc_s.h endif BUILT_SOURCES = xc_funcs.h ## declare fortran modules so they are installed if COMPILE_FORTRAN if F90_MOD_UPPERCASE LIBFUNCMOD = LIBXC_FUNCS_M.@ax_cv_f90_modext@ else LIBFUNCMOD = libxc_funcs_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(LIBFUNCMOD) # Double precision modules are always compiled if F90_MOD_UPPERCASE XCLIBMODS = XC_F90_LIB_M.@ax_cv_f90_modext@ XC_F90_TYPES_M.@ax_cv_f90_modext@ else XCLIBMODS = xc_f90_lib_m.@ax_cv_f90_modext@ xc_f90_types_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(XCLIBMODS) if COMPILE_SINGLE if F90_MOD_UPPERCASE LIBSFUNCMOD = LIBXC_S_FUNCS_M.@ax_cv_f90_modext@ else LIBSFUNCMOD = libxc_s_funcs_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(LIBSFUNCMOD) if F90_MOD_UPPERCASE XCLIBMODS_S = XC_S_F90_LIB_M.@ax_cv_f90_modext@ XC_S_F90_TYPES_M.@ax_cv_f90_modext@ else XCLIBMODS_S = xc_s_f90_lib_m.@ax_cv_f90_modext@ xc_s_f90_types_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(XCLIBMODS_S) endif # COMPILE_SINGLE endif # COMPILE_FORTRAN if COMPILE_FORTRAN03 # Double precision modules are always compiled if F90_MOD_UPPERCASE XCF03LIBMODS = XC_F03_LIB_M.@ax_cv_f90_modext@ else XCF03LIBMODS = xc_f03_lib_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(XCF03LIBMODS) if COMPILE_SINGLE if F90_MOD_UPPERCASE XCF03LIBMODS_S = XC_S_F03_LIB_M.@ax_cv_f90_modext@ else XCF03LIBMODS_S = xc_s_f03_lib_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(XCF03LIBMODS_S) endif # COMPILE_SINGLE endif # COMPILE_FORTRAN03 SUFFIXES = _s.c .c_s.c: @CPP@ -D SINGLE_PRECISION @CPPFLAGS@ $(INCLUDES) $(DEFAULT_INCLUDES) $(AM_CPPFLAGS) $< > $*_s.c CLEANFILES = *~ *.bak *.mod *.il *.d *.pc* ifc* funcs_*.c funcs.h \ libxc.f90 libxc_funcs.f90 libxcf03.f90 libxc_inc.f03 xc_funcs.h *_s.c *_s.f90 libxc_docs.txt xc_funcs.h libxc_inc.f03 libxc_funcs.f90 funcs_lda.c funcs_gga.c funcs_hyb_gga.c funcs_mgga.c funcs_hyb_mgga.c funcs_key.c: get_funcs.pl $(srcdir)/get_funcs.pl $(srcdir) $(top_builddir)/src #These files are in the repository, and the command below should be run to update them whenever references are changed. #references.c references.h: get_references.pl ../libxc.bib references: $(srcdir)/get_references.pl $(srcdir)/../libxc.bib LTPREF = $(subst xc_f.lo,,$(firstword $(am_libxcf90_la_OBJECTS))) # Surprisingly, libtool/automake do not seem to provide a macro or variable for what the object names will be, # so we have to extract it ourselves. LTPREF=libxcf90_la-, or blank for older libtool/automake versions. # Produces these warnings on some systems. Does not seem to matter. #src/Makefile.am:140: subst xc_f.lo,,$(firstword $(am_libxcf90_la_OBJECTS: non-POSIX variable name #src/Makefile.am:140: (probably a GNU make extension) $(LIBFUNCMOD) $(LIBSFUNCMOD): $(LTPREF)libxc_funcs.lo libxc.f90 : libxc_master.F90 @FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) $(srcdir)/libxc_master.F90 > $(top_builddir)/src/libxc.f90 @if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \ grep -v "^#" $(top_builddir)/src/libxc.f90 > $(top_builddir)/src/libxc.f91; \ mv -f $(top_builddir)/src/libxc.f91 $(top_builddir)/src/libxc.f90; \ fi libxc_s.f90 : libxc_master.F90 @FCCPP@ -D SINGLE_PRECISION @CPPFLAGS@ $(AM_CPPFLAGS) $(srcdir)/libxc_master.F90 > $(top_builddir)/src/libxc_s.f90 @if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \ grep -v "^#" $(top_builddir)/src/libxc_s.f90 > $(top_builddir)/src/libxc_s.f91; \ mv -f $(top_builddir)/src/libxc_s.f91 $(top_builddir)/src/libxc_s.f90; \ fi $(LTPREF)libxc.lo $(LTPREF)libxc.o : $(LIBFUNCMOD) $(LTPREF)libxc_s.lo $(LTPREF)libxc_s.o : $(LIBSFUNCMOD) $(XCLIBMODS) : $(LTPREF)libxc.lo $(XCLIBMODS_S) : $(LTPREF)libxc_s.lo LTPREF03 = $(subst libxcf03.lo,,$(firstword $(nodist_libxcf03_la_OBJECTS))) libxcf03.f90 : libxc_master.F03 libxc_inc.f03 @FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) -I$(top_builddir)/src $(srcdir)/libxc_master.F03 > $(top_builddir)/src/libxcf03.f90 @if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \ grep -v "^#" $(top_builddir)/src/libxcf03.f90 > $(top_builddir)/src/libxcf03.f91; \ mv -f $(top_builddir)/src/libxcf03.f91 $(top_builddir)/src/libxcf03.f90; \ fi libxcf03_s.f90 : libxc_master.F03 libxc_inc.f03 @FCCPP@ -D SINGLE_PRECISION @CPPFLAGS@ $(AM_CPPFLAGS) -I$(top_builddir)/src $(srcdir)/libxc_master.F03 > $(top_builddir)/src/libxcf03_s.f90 @if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \ grep -v "^#" $(top_builddir)/src/libxcf03_s.f90 > $(top_builddir)/src/libxcf03_s.f91; \ mv -f $(top_builddir)/src/libxcf03_s.f91 $(top_builddir)/src/libxcf03_s.f90; \ fi $(XCF03LIBMODS) : $(LTPREF03)libxcf03.lo $(XCF03LIBMODS_S) : $(LTPREF03)libxcf03_s.lo libxc-3.0.0/src/lda_c_ml1.c0000664000175000017500000000671712706113517012322 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ Correlation energy of Proynov and Salahub ************************************************************************/ #define XC_LDA_C_ML1 22 /* Modified LSD (version 1) of Proynov and Salahub */ #define XC_LDA_C_ML2 23 /* Modified LSD (version 2) of Proynov and Salahub */ static void lda_c_ml1_init(XC(func_type) *p) { switch(p->info->number){ case XC_LDA_C_ML2: p->func = 1; break; default: p->func = 0; break; } } /* the functional */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT fc[2] = {0.2026, 0.266}, q[2] = {0.084, 0.5}, C = 6.187335; static FLOAT b[6] = {2.763169, 1.757515, 1.741397, 0.568985, 1.572202, 1.885389}; FLOAT cnst_rs, nn, zp3, zm3, alpha, beta, gamma, k, Q; FLOAT dalpha, dbeta, dQ, dkdrs, dkdz; cnst_rs = CBRT(3.0/(4*M_PI)); alpha = fc[p->func]*(POW(1 + r->zeta, q[p->func]) + POW(1.0 - r->zeta, q[p->func])); zp3 = CBRT(1.0 + r->zeta); zm3 = CBRT(1.0 - r->zeta); beta = zp3*zm3/(zp3 + zm3); k = C*alpha*beta*cnst_rs/r->rs[1]; Q = (k == 0.0) ? -FLT_MAX : -b[0]/(1.0 + b[1]*k) + b[2]/k*LOG(1.0 + b[3]/k) + b[4]/k - b[5]/(k*k); gamma = (1 - r->zeta*r->zeta)/4.0; nn = POW(cnst_rs/r->rs[1], 3); r->zk = 0.5*nn*gamma*Q; if(r->order < 1) return; dQ = (k == 0.0) ? FLT_MAX : b[0]*b[1]/((1.0 + b[1]*k)*(1.0 + b[1]*k)) - b[2]*b[3]/((b[3] + k)*(k*k)) - b[2]*LOG(1.0 + b[3]/k)/(k*k) - b[4]/(k*k) + 2.0*b[5]/(k*k*k); dkdrs = -k/r->rs[1]; if(ABS(r->zeta) == 1.0) dalpha = dbeta = 0.0; else{ dalpha = fc[p->func]*q[p->func]*(POW(1 + r->zeta, q[p->func] - 1.0) - POW(1.0 - r->zeta, q[p->func] - 1.0)); dbeta = (-2.0*r->zeta - zm3*zm3*zp3 + zm3*zp3*zp3)/(3.0*zm3*zm3*zp3*zp3*(zp3 + zm3)); } dkdz = C*(dalpha*beta + alpha*dbeta)*cnst_rs/r->rs[1]; r->dedrs = 0.5*nn*gamma*(dQ*dkdrs - 3.0*Q/r->rs[1]); r->dedz = 0.5*nn*(-r->zeta*Q/2.0 + gamma*dQ*dkdz); } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_ml1) = { XC_LDA_C_ML1, XC_CORRELATION, "Modified LSD (version 1) of Proynov and Salahub", XC_FAMILY_LDA, {&xc_ref_Proynov1994_7874, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_ml1_init, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_ml2) = { XC_LDA_C_ML2, XC_CORRELATION, "Modified LSD (version 2) of Proynov and Salahub", XC_FAMILY_LDA, {&xc_ref_Proynov1994_7874, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_ml1_init, NULL, work_lda, NULL, NULL }; libxc-3.0.0/src/gga_c_op.c0000664000175000017500000001676412706113517012250 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_OP_B88 87 /* one-parameter progressive functional (B88 version) */ #define XC_GGA_C_OP_PBE 86 /* one-parameter progressive functional (PBE version) */ #define XC_GGA_C_OP_G96 85 /* one-parameter progressive functional (G96 version) */ #define XC_GGA_C_OP_XALPHA 84 /* one-parameter progressive functional (XALPHA version) */ #define XC_GGA_C_OP_PW91 262 /* one-parameter progressive functional (PW91 version) */ typedef struct{ FLOAT qOPab; xc_gga_enhancement_t enhancement_factor; } gga_c_op_params; static void gga_c_op_init(XC(func_type) *p) { gga_c_op_params *params; assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(gga_c_op_params)); params = (gga_c_op_params *) (p->params); if(p->info->number != XC_GGA_C_OP_XALPHA){ p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); } switch(p->info->number){ case XC_GGA_C_OP_B88: XC(func_init) (p->func_aux[0], XC_GGA_X_B88, XC_POLARIZED); params->enhancement_factor = XC(gga_x_b88_enhance); params->qOPab = 2.3670; break; case XC_GGA_C_OP_PBE: XC(func_init) (p->func_aux[0], XC_GGA_X_PBE, XC_POLARIZED); params->enhancement_factor = XC(gga_x_pbe_enhance); params->qOPab = 2.3789; break; case XC_GGA_C_OP_G96: XC(func_init) (p->func_aux[0], XC_GGA_X_G96, XC_POLARIZED); params->enhancement_factor = XC(gga_x_g96_enhance); params->qOPab = 2.3638; break; case XC_GGA_C_OP_PW91: XC(func_init) (p->func_aux[0], XC_GGA_X_PW91, XC_POLARIZED); params->enhancement_factor = XC(gga_x_pw91_enhance); params->qOPab = 2.3706; break; case XC_GGA_C_OP_XALPHA: params->enhancement_factor = NULL; params->qOPab = 2.5654; break; default: fprintf(stderr, "Internal error in gga_c_op\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static const FLOAT a1 = 1.5214, a2 = 0.5764, b1 = 1.1284, b2 = 0.3183; gga_c_op_params *params; FLOAT eu_f, eu_dfdx, eu_d2fdx2, ed_f, ed_dfdx, ed_d2fdx2; FLOAT cnst, cnst13, pref, opz, omz, opz13, omz13, beta_num, beta_den, beta, beta2, f_num, f_den; FLOAT dbeta_numdz, dbeta_numdxs[2], dbeta_dendz, dbeta_dendxs[2], dbetadz, dbetadxs[2]; FLOAT df_numdz, df_numdrs, df_numdbeta, df_dendrs, df_dendbeta, dfdbeta; assert(p != NULL && p->params != NULL); params = (gga_c_op_params *) (p->params); if(ABS(r->zeta) > 1.0 - p->info->min_zeta){ r->f = 0.0; }else{ /* call enhancement factor */ if(p->info->number != XC_GGA_C_OP_XALPHA){ params->enhancement_factor(p->func_aux[0], r->order, r->xs[0], &eu_f, &eu_dfdx, &eu_d2fdx2, NULL); params->enhancement_factor(p->func_aux[0], r->order, r->xs[1], &ed_f, &ed_dfdx, &ed_d2fdx2, NULL); }else{ eu_f = ed_f = 1.0; eu_dfdx = ed_dfdx = 0.0; eu_d2fdx2 = ed_d2fdx2 = 0.0; } cnst = 4.0*M_PI/3.0; cnst13 = CBRT(cnst); pref = params->qOPab*2.0*X_FACTOR_C/(M_CBRT2*cnst13); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = POW(opz, 1.0/3.0); omz13 = POW(omz, 1.0/3.0); beta_num = pref * opz13*omz13 * eu_f*ed_f; beta_den = opz13*eu_f + omz13*ed_f; beta = beta_num/beta_den; beta2 = beta*beta; f_num = -opz*omz*(a1*beta + a2*r->rs); f_den = 4.0*cnst*beta2*(beta2 + b1*r->rs*beta + b2*r->rs*r->rs); r->f = f_num/f_den; } if(r->order < 1) return; if(ABS(r->zeta) > 1.0 - p->info->min_zeta){ r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = 0.0; }else{ dbeta_numdz = pref * (-2.0*r->zeta/(3.0*opz13*opz13*omz13*omz13)) * eu_f*ed_f; dbeta_numdxs[0] = pref * opz13*omz13 * eu_dfdx*ed_f; dbeta_numdxs[1] = pref * opz13*omz13 * eu_f*ed_dfdx; dbeta_dendz = eu_f/(3.0*opz13*opz13) - ed_f/(3.0*omz13*omz13); dbeta_dendxs[0] = opz13*eu_dfdx; dbeta_dendxs[1] = omz13*ed_dfdx; dbetadz = ( dbeta_numdz*beta_den - beta_num*dbeta_dendz )/(beta_den*beta_den); dbetadxs[0] = (dbeta_numdxs[0]*beta_den - beta_num*dbeta_dendxs[0])/(beta_den*beta_den); dbetadxs[1] = (dbeta_numdxs[1]*beta_den - beta_num*dbeta_dendxs[1])/(beta_den*beta_den); df_numdz = 2.0*r->zeta*(a1*beta + a2*r->rs); df_numdrs = -opz*omz*a2; df_numdbeta = -opz*omz*a1; df_dendrs = 4.0*cnst*beta2*(b1*beta + 2.0*b2*r->rs); df_dendbeta = 4.0*cnst*beta*(4.0*beta2 + 3.0*b1*r->rs*beta + 2.0*b2*r->rs*r->rs); dfdbeta = (df_numdbeta*f_den - f_num*df_dendbeta)/(f_den*f_den); r->dfdrs = (df_numdrs*f_den - f_num*df_dendrs)/(f_den*f_den); r->dfdz = df_numdz/f_den + dfdbeta*dbetadz; r->dfdxt = 0.0; r->dfdxs[0] = dfdbeta*dbetadxs[0]; r->dfdxs[1] = dfdbeta*dbetadxs[1]; } if(r->order < 2) return; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_op_b88) = { XC_GGA_C_OP_B88, XC_CORRELATION, "one-parameter progressive functional (B88 version)", XC_FAMILY_GGA, {&xc_ref_Tsuneda1999_10664, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_op_pbe) = { XC_GGA_C_OP_PBE, XC_CORRELATION, "one-parameter progressive functional (PBE version)", XC_FAMILY_GGA, {&xc_ref_Tsuneda1999_10664, &xc_ref_Tsuneda1999_5656, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_op_g96) = { XC_GGA_C_OP_G96, XC_CORRELATION, "one-parameter progressive functional (G96 version)", XC_FAMILY_GGA, {&xc_ref_Tsuneda1999_10664, &xc_ref_Tsuneda1999_5656, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_op_pw91) = { XC_GGA_C_OP_PW91, XC_CORRELATION, "one-parameter progressive functional (PW91 version)", XC_FAMILY_GGA, {&xc_ref_Tsuneda1999_10664, &xc_ref_Tsuneda1999_5656, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_op_xalpha) = { XC_GGA_C_OP_XALPHA, XC_CORRELATION, "one-parameter progressive functional (Xalpha version)", XC_FAMILY_GGA, {&xc_ref_Tsuneda1999_10664, &xc_ref_Tsuneda1999_5656, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/hyb_gga_xc_b3lyp.c0000664000175000017500000001770712706113517013713 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_B3PW91 401 /* The original (ACM) hybrid of Becke */ #define XC_HYB_GGA_XC_B3LYP 402 /* The (in)famous B3LYP */ #define XC_HYB_GGA_XC_B3P86 403 /* Perdew 86 hybrid similar to B3PW91 */ #define XC_HYB_GGA_XC_MPW3PW 415 /* mixture with the mPW functional */ #define XC_HYB_GGA_XC_MPW3LYP 419 /* mixture of mPW and LYP */ #define XC_HYB_GGA_XC_MB3LYP_RC04 437 /* B3LYP with RC04 LDA */ #define XC_HYB_GGA_XC_REVB3LYP 454 /* Revised B3LYP */ #define XC_HYB_GGA_XC_B3LYPs 459 /* B3LYP* functional */ #define XC_HYB_GGA_XC_B3LYP5 475 /* B3LYP with VWN functional 5 instead of RPA */ /*************************************************************/ void XC(hyb_gga_xc_b3pw91_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_PW, XC_GGA_C_PW91}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3pw91) = { XC_HYB_GGA_XC_B3PW91, XC_EXCHANGE_CORRELATION, "The original (ACM, B3PW91) hybrid of Becke", XC_FAMILY_HYB_GGA, {&xc_ref_Becke1993_5648, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3pw91_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_b3lyp_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3lyp) = { XC_HYB_GGA_XC_B3LYP, XC_EXCHANGE_CORRELATION, "B3LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Stephens1994_11623, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3lyp_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_b3lyp5_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_VWN, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3lyp5) = { XC_HYB_GGA_XC_B3LYP5, XC_EXCHANGE_CORRELATION, "B3LYP with VWN functional 5 instead of RPA", XC_FAMILY_HYB_GGA, {&xc_ref_Stephens1994_11623, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3lyp5_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_b3p86_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_VWN_RPA, XC_GGA_C_P86}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3p86) = { XC_HYB_GGA_XC_B3P86, XC_EXCHANGE_CORRELATION, "B3P86", XC_FAMILY_HYB_GGA, {&xc_ref_gaussianimplementation, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3p86_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_mpw3pw_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_MPW91, XC_LDA_C_VWN_RPA, XC_GGA_C_PW91}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw3pw) = { XC_HYB_GGA_XC_MPW3PW, XC_EXCHANGE_CORRELATION, "MPW3PW of Adamo & Barone", XC_FAMILY_HYB_GGA, {&xc_ref_Adamo1998_664, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw3pw_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_mpw3lyp_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_MPW91, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.218 - 0.709, 0.709, 1.0 - 0.871, 0.871}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.218; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw3lyp) = { XC_HYB_GGA_XC_MPW3LYP, XC_EXCHANGE_CORRELATION, "MPW3LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Zhao2004_6908, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw3lyp_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_mb3lyp_rc04_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_RC04, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.57*0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mb3lyp_rc04) = { XC_HYB_GGA_XC_MB3LYP_RC04, XC_EXCHANGE_CORRELATION, "B3LYP with RC04 LDA", XC_FAMILY_HYB_GGA, {&xc_ref_Tognetti2007_381, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mb3lyp_rc04_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_revb3lyp_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.67, 0.67, 1.0 - 0.84, 0.84}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_revb3lyp) = { XC_HYB_GGA_XC_REVB3LYP, XC_EXCHANGE_CORRELATION, "Revised B3LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Lu2013_64, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_revb3lyp_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_b3lyps_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.15 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.15; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3lyps) = { XC_HYB_GGA_XC_B3LYPs, XC_EXCHANGE_CORRELATION, "B3LYP*", XC_FAMILY_HYB_GGA, {&xc_ref_Reiher2001_48, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3lyps_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/mgga_c_bc95.c0000664000175000017500000000763312706113517012544 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_BC95 240 /* Becke correlation 95 */ typedef struct{ FLOAT css, copp; } mgga_c_bc95_params; static void mgga_c_bc95_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_c_bc95_params)); XC(mgga_c_bc95_set_params)(p, 0.038, 0.0031); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, XC_POLARIZED); } void XC(mgga_c_bc95_set_params)(XC(func_type) *p, FLOAT css, FLOAT copp) { mgga_c_bc95_params *params; assert(p != NULL && p->params != NULL); params = (mgga_c_bc95_params *) (p->params); params->css = css; params->copp = copp; } static void func(const XC(func_type) *p, XC(mgga_work_c_t) *r) { static const FLOAT sign[2] = {1.0, -1.0}; mgga_c_bc95_params *params; XC(lda_work_t) LDA[3]; FLOAT opz, dd, g, g2, dgdxs, ddddxs, ddddts; int is; assert(p != NULL && p->params != NULL); params = (mgga_c_bc95_params *) (p->params); /* first we get the parallel and perpendicular LDAS */ XC(lda_stoll) (p->func_aux[0], XC(lda_c_pw_func), r->dens, r->zeta, r->order, LDA); /* initialize to zero */ r->f = 0.0; if(r->order >= 1){ r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = r->dfdxt = 0.0; r->dfdus[0] = r->dfdus[1] = r->dfdts[0] = r->dfdts[1] = 0.0; } if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = r->d2fdxtxs[1] = r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } /* now we calculate the g functions for exchange and parallel correlation */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(r->dens*opz < 2.0*p->info->min_dens) continue; g = 1.0 + params->css*r->xs[is]*r->xs[is]; g2 = g*g; dd = (r->ts[is] - r->xs[is]*r->xs[is]/8.0)/K_FACTOR_C; r->f += LDA[is].zk*dd/g2; if(r->order < 1) continue; dgdxs = 2.0*params->css*r->xs[is]; ddddxs = -r->xs[is]/(4.0*K_FACTOR_C); ddddts = 1.0/K_FACTOR_C; r->dfdrs += LDA[is].dedrs*dd/g2; r->dfdz += LDA[is].dedz *dd/g2; r->dfdxs[is] += LDA[is].zk*(ddddxs*g - 2.0*dd*dgdxs)/(g*g2); r->dfdts[is] += LDA[is].zk*ddddts/g2; } /* and now we add the opposite-spin contribution */ g = 1.0 + params->copp*(r->xs[0]*r->xs[0] + r->xs[1]*r->xs[1]); g2 = g*g; r->f += LDA[2].zk/g; if(r->order < 1) return; r->dfdrs += LDA[2].dedrs/g; r->dfdz += LDA[2].dedz/g; r->dfdxs[0] += -LDA[2].zk*2.0*params->copp*r->xs[0]/g2; r->dfdxs[1] += -LDA[2].zk*2.0*params->copp*r->xs[1]/g2; } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_c_bc95) = { XC_MGGA_C_BC95, XC_CORRELATION, "Becke correlation 95", XC_FAMILY_MGGA, {&xc_ref_Becke1996_1040, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_c_bc95_init, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/mgga_x_mvs.c0000664000175000017500000000634712706113517012635 00000000000000/* Copyright (C) 2015 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_MVS 257 /* MVS exchange of Sun, Perdew, and Ruzsinszky */ static void func_fa(int order, FLOAT a, FLOAT *f, FLOAT *dfda, FLOAT *d2fda2) { const FLOAT e1=-1.6665; const FLOAT c1= 0.7438; FLOAT a2, a4, aux, num, den, bareden, dnum, dden, d2den; FLOAT e12; e12 = e1*e1; a2 = a*a; a4 = a2*a2; num = 1 - a; aux = 1 + e1*a2; /* Use double square root instead of pow, this is faster */ bareden = aux*aux + c1*a4; den=SQRT(SQRT(bareden)); *f = num/den; if(order < 1) return; /* And now the derivatives */ dnum = -1.0; dden = a*(e1 + a2*(e12 + c1))*(den/bareden); *dfda = (dnum*den - num*dden)/(den*den); if(order < 2) return; d2den = (e1*(e12+c1)*a4 + (2.0*e12 + 3.0*c1)*a2 + e1)*den/(bareden*bareden); *d2fda2 = (-num*d2den*den - 2.0*dden*(dnum*den - dden*num))/(den*den*den); } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT ss; FLOAT a, dadt, dadx, d2adx2, fa, dfada, d2fada2; FLOAT p, dpdx, d2pdx2; FLOAT opbp, opbprt, dfda, dfdp, d2fda2, d2fdp2, d2fdadp; const FLOAT k0 = 0.174; const FLOAT b = 0.0233; ss = X2S*r->x; p = ss*ss; a = (r->t - r->x*r->x/8.0)/K_FACTOR_C; /* Calculate f(alpha) */ func_fa(r->order, a, &fa, &dfada, &d2fada2); /* Calculate helpers */ opbp = 1.0 + b*p*p; opbprt = POW(opbp,1.0/8.0); /* Functional value is */ r->f = (1.0 + k0*fa)/opbprt; if(r->order < 1) return; dpdx = 2.0*ss*X2S; dadx = -2.0*r->x/(8.0*K_FACTOR_C); dadt = 1.0/K_FACTOR_C; dfda = k0/opbprt*dfada; dfdp = -0.25*b*p/opbp*r->f; r->dfdx = dfda*dadx + dfdp*dpdx; r->dfdt = dfda*dadt; r->dfdu = 0.0; if(r->order < 2) return; d2pdx2 = 2.0*X2S*X2S; d2adx2 = -2.0/(8.0*K_FACTOR_C); d2fda2 = k0/opbprt*d2fada2; d2fdp2 = 0.25*b*(9.0/4.0*b*p*p - 1.0)/(opbp*opbp)*r->f; d2fdadp = -0.25*b*p*k0*dfda/(opbp*opbprt); r->d2fdx2 = dfdp*d2pdx2 + d2fdp2*dpdx*dpdx + dfda*d2adx2 + d2fda2*dadx*dadx + 2.0*d2fdadp*dadx*dpdx; r->d2fdt2 = d2fda2*dadt*dadt; r->d2fdxt = d2fda2*dadt*dadx + d2fdadp*dadt*dpdx; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_mvs) = { XC_MGGA_X_MVS, XC_EXCHANGE, "MVS exchange of Sun, Perdew, and Ruzsinszky", XC_FAMILY_MGGA, {&xc_ref_Sun2015_685, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_x, }; libxc-3.0.0/src/mgga_x_ms.c0000664000175000017500000001371512706113517012444 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_MS0 221 /* MS exchange of Sun, Xiao, and Ruzsinszky */ #define XC_MGGA_X_MS1 222 /* MS1 exchange of Sun, et al */ #define XC_MGGA_X_MS2 223 /* MS2 exchange of Sun, et al */ #define XC_HYB_MGGA_X_MS2H 224 /* MS2 hybrid exchange of Sun, et al */ typedef struct{ FLOAT kappa, c, b; } mgga_x_ms_params; static void mgga_x_ms_init(XC(func_type) *p) { mgga_x_ms_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_x_ms_params)); params = (mgga_x_ms_params *)p->params; switch(p->info->number){ case XC_MGGA_X_MS0: params->kappa = 0.29; params->c = 0.28771; params->b = 1.0; break; case XC_MGGA_X_MS1: params->kappa = 0.404; params->c = 0.18150; params->b = 1.0; break; case XC_MGGA_X_MS2: params->kappa = 0.504; params->c = 0.14601; params->b = 4.0; break; default: fprintf(stderr, "Internal error in mgga_x_ms\n"); exit(1); } } static void func_fa(FLOAT b, int order, FLOAT a, FLOAT *f, FLOAT *dfda, FLOAT *d2fda2) { FLOAT a2, a4, a6, aux, num, den, dnum, dden, d2num, d2den; a2 = a*a; a4 = a2*a2; a6 = a2*a4; aux = 1.0 - a2; num = aux*aux*aux; den = 1.0 + a*a2 + b*a6; *f = num/den; if(order < 1) return; /* And now the derivatives */ dnum = -6.0*a*aux*aux; dden = 3.0*a2 + 6.0*b*a*a4; *dfda = (dnum*den - num*dden)/(den*den); if(order < 2) return; d2num = -6.0*aux*(aux - 4.0*a2); d2den = 6.0*a + 30.0*b*a4; *d2fda2 = ((d2num*den - num*d2den)*den - 2.0*dden*(dnum*den - dden*num))/(den*den*den); } static void func_f(FLOAT kappa, FLOAT c, int order, FLOAT p, FLOAT *f, FLOAT *dfdp, FLOAT *d2fdp2) { FLOAT mu = 10.0/81.0; FLOAT den, dden; den = kappa + mu*p + c; *f = 1.0 + kappa*(1.0 - kappa/den); if(order < 1) return; /* And now the derivatives */ dden = mu; *dfdp = kappa*kappa*dden/(den*den); if(order < 2) return; *d2fdp2 = -2.0*kappa*kappa*dden*dden/(den*den*den); } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT ss; FLOAT alpha, dalphadt, dalphadx, d2alphadx2, fa, dfada, d2fada2; FLOAT pp, dpdx, d2pdx2, f0, df0dp, d2f0dp2, f1, df1dp, d2f1dp2; FLOAT dfda, dfdp, d2fda2, d2fdp2, d2fdadp; mgga_x_ms_params *params; params = (mgga_x_ms_params *)pt->params; assert(params != NULL); ss = X2S*r->x; pp = ss*ss; alpha = (r->t - r->x*r->x/8.0)/K_FACTOR_C; func_fa(params->b, r->order, alpha, &fa, &dfada, &d2fada2); func_f (params->kappa, params->c, r->order, pp, &f0, &df0dp, &d2f0dp2); func_f (params->kappa, 0.0, r->order, pp, &f1, &df1dp, &d2f1dp2); r->f = f1 + fa*(f0 - f1); if(r->order < 1) return; dpdx = 2.0*ss*X2S; dalphadx = -2.0*r->x/(8.0*K_FACTOR_C); dalphadt = 1.0/K_FACTOR_C; dfdp = df1dp + fa*(df0dp - df1dp); dfda = (f0 - f1)*dfada; r->dfdx = dfda*dalphadx + dfdp*dpdx; r->dfdt = dfda*dalphadt; r->dfdu = 0.0; if(r->order < 2) return; d2pdx2 = 2.0*X2S*X2S; d2alphadx2 = -2.0/(8.0*K_FACTOR_C); d2fdp2 = d2f1dp2 + fa*(d2f0dp2 - d2f1dp2); d2fda2 = (f0 - f1)*d2fada2; d2fdadp = (df0dp - df1dp)*dfada; r->d2fdx2 = dfdp*d2pdx2 + d2fdp2*dpdx*dpdx + dfda*d2alphadx2 + d2fda2*dalphadx*dalphadx + 2.0*d2fdadp*dalphadx*dpdx; r->d2fdt2 = d2fda2*dalphadt*dalphadt; r->d2fdxt = d2fda2*dalphadt*dalphadx; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_ms0) = { XC_MGGA_X_MS0, XC_EXCHANGE, "MS exchange of Sun, Xiao, and Ruzsinszky", XC_FAMILY_MGGA, {&xc_ref_Sun2012_051101, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_ms_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_ms1) = { XC_MGGA_X_MS1, XC_EXCHANGE, "MS1 exchange of Sun, et al", XC_FAMILY_MGGA, {&xc_ref_Sun2013_044113, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_ms_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_ms2) = { XC_MGGA_X_MS2, XC_EXCHANGE, "MS2 exchange of Sun, et al", XC_FAMILY_MGGA, {&xc_ref_Sun2013_044113, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_ms_init, NULL, NULL, NULL, work_mgga_x, }; static void hyb_mgga_x_ms2h_init(XC(func_type) *p) { static int funcs_id [1] = {XC_MGGA_X_MS2}; static FLOAT funcs_coef[1] = {0.91}; XC(mix_init)(p, 1, funcs_id, funcs_coef); p->cam_alpha = 0.09; } void XC(hyb_mgga_x_ms2h_set_params)(XC(func_type) *p, FLOAT alpha) { assert(alpha>=0 && alpha<=1.0); p->cam_alpha = alpha; p->mix_coef[0] = 1.0 - alpha; } const XC(func_info_type) XC(func_info_hyb_mgga_x_ms2h) = { XC_HYB_MGGA_X_MS2H, XC_EXCHANGE, "MS2 hybrid exchange of Sun, et al", XC_FAMILY_HYB_MGGA, {&xc_ref_Sun2013_044113, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, hyb_mgga_x_ms2h_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/lda_x_2d.c0000664000175000017500000000473612706113517012162 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_X_2D 19 /* Exchange in 2D */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { const FLOAT ax = -0.600210877438070713036799460671; /* -4/3*SQRT(2)/M_PI */ FLOAT fz, dfz, d2fz, d3fz; r->zk = ax/r->rs[1]; if(p->nspin == XC_POLARIZED){ fz = 0.5*(POW(1.0 + r->zeta, 3.0/2.0) + POW(1.0 - r->zeta, 3.0/2.0)); r->zk *= fz; } if(r->order < 1) return; r->dedrs = -ax/r->rs[2]; if(p->nspin == XC_POLARIZED){ dfz = 3.0/4.0*(SQRT(1.0 + r->zeta) - SQRT(1.0 - r->zeta)); r->dedrs *= fz; r->dedz = ax/r->rs[1]*dfz; } if(r->order < 2) return; r->d2edrs2 = 2.0*ax/(r->rs[1]*r->rs[2]); if(p->nspin == XC_POLARIZED){ d2fz = 3.0/8.0*(1.0/SQRT(1.0 + r->zeta) + 1.0/SQRT(1.0 - r->zeta)); r->d2edrs2 *= fz; r->d2edrsz = -ax/r->rs[2]* dfz; r->d2edz2 = ax/r->rs[1]*d2fz; } if(r->order < 3) return; r->d3edrs3 = -6.0*ax/(r->rs[2]*r->rs[2]); if(p->nspin == XC_POLARIZED){ d3fz = -3.0/16.0*(POW(1.0 + r->zeta, -3.0/2.0) - POW(1.0 - r->zeta, -3.0/2.0)); r->d3edrs3 *= fz; r->d3edrs2z = 2.0*ax/(r->rs[1]*r->rs[2])*dfz; r->d3edrsz2 = -ax/r->rs[2]* d2fz; r->d3edz3 = ax/r->rs[1]* d3fz; } } #define XC_DIMENSIONS 2 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_x_2d) = { XC_LDA_X_2D, XC_EXCHANGE, "Slater exchange", XC_FAMILY_LDA, {&xc_ref_Dirac1930_376, &xc_ref_Bloch1929_545, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, NULL, work_lda, NULL, NULL }; libxc-3.0.0/src/gga_x_mpbe.c0000664000175000017500000000403712706113517012570 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_MPBE 122 /* Adamo & Barone modification to PBE */ void XC(gga_x_mpbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static FLOAT a = 0.157; static FLOAT c1 = 0.21951, c2 = -0.015; FLOAT ss, ss2, f0, df0, d2f0, d3f0, f1; ss = X2S*x; ss2 = ss*ss; f1 = 1.0 + a*ss2; f0 = ss2/f1; *f = 1.0 + c1*f0 + c2*f0*f0; if(order < 1) return; df0 = DFRACTION(ss2, 2.0*ss, f1, 2.0*a*ss); *dfdx = X2S*(c1 + 2.0*c2*f0)*df0; if(order < 2) return; d2f0 = D2FRACTION(ss2, 2.0*ss, 2.0, f1, 2.0*a*ss, 2.0*a); *d2fdx2 = X2S*X2S*((c1 + 2.0*c2*f0)*d2f0 + 2.0*c2*df0*df0); if(order < 3) return; d3f0 = D3FRACTION(ss2, 2.0*ss, 2.0, 0.0, f1, 2.0*a*ss, 2.0*a, 0.0); *d3fdx3 = X2S*X2S*X2S*((c1 + 2.0*c2*f0)*d3f0 + 6.0*c2*df0*d2f0); } #define func XC(gga_x_mpbe_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_mpbe) = { XC_GGA_X_MPBE, XC_EXCHANGE, "Adamo & Barone modification to PBE", XC_FAMILY_GGA, {&xc_ref_Adamo2002_5933, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/lda_c_1d_loos.c0000664000175000017500000000531612706113517013163 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_C_1D_LOOS 26 /* P-F Loos correlation LDA */ static FLOAT kappa, eta0, eta1, eps0, eps1; static FLOAT c0, c1, c2, c3; static void lda_c_1d_loos_init(XC(func_type) *p) { eta0 = -LOG(SQRT(2.0*M_PI)) - 3.0/4.0; eta1 = 0.359933; eps0 = -M_PI*M_PI/360.0; eps1 = 0.00714; kappa = 0.3083; c0 = kappa*eta0; c1 = 4.0*kappa*eta0 + kappa*SQRT(kappa)*eta1; c2 = 5.0*eps0 + eps1/kappa; c3 = eps1; } static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT aux, tt, tt2, tt3, omtt, omtt2, omtt3; FLOAT dttdrs, dfdtt, d2ttdrs2, d2fdtt2; aux = SQRT(1.0 + 4.0*kappa*r->rs[1]); tt = (aux - 1.0)/(2.0*kappa*r->rs[1]); tt2 = tt*tt; tt3 = tt*tt2; omtt = 1.0 - tt; omtt2 = omtt*omtt; omtt3 = omtt*omtt2; r->zk = tt2*(c0*omtt3 + c1*tt*omtt2 + c2*tt2*omtt + c3*tt3); if(r->order < 1) return; dttdrs = 1.0/(r->rs[1]*aux) + (1.0 - aux)/(2.0*kappa*r->rs[2]); dfdtt = 2.0*c0*omtt3*tt + 3.0*(c1 - c0)*omtt2*tt2 + (4.0*c2 - 2.0*c1)*omtt*tt3 + (5.0*c3 - c2)*tt*tt3; r->dedrs = dfdtt*dttdrs; r->dedz = 0.0; if(r->order < 2) return; d2ttdrs2 = -2.0*kappa/(r->rs[1]*aux*aux*aux) - 2.0/(r->rs[2]*aux) - (1.0 - aux)/(kappa*r->rs[1]*r->rs[2]); d2fdtt2 = 2.0*c0*omtt3 + 6.0*(c1 - 2.0*c0)*omtt2*tt + 6.0*(2.0*c2 - 2.0*c1 + c0)*omtt*tt2 + 2.0*(c1 - 4.0*c2)*tt3 + 20.0*c3*tt3; r->d2edrs2 = d2fdtt2*dttdrs*dttdrs + dfdtt*d2ttdrs2; r->d2edrsz = 0.0; r->d2edz2 = 0.0; } #define XC_DIMENSIONS 1 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_1d_loos) = { XC_LDA_C_1D_LOOS, XC_CORRELATION, "P-F Loos correlation LDA", XC_FAMILY_LDA, {&xc_ref_Loos2013_064108, NULL, NULL, NULL, NULL}, XC_FLAGS_1D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_1d_loos_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/lda_c_gombas.c0000664000175000017500000000426612706113517013076 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" /************************************************************************ Wigner's parametrization from the low density limit ************************************************************************/ #define XC_LDA_C_GOMBAS 24 /* Gombas parametrization */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT a1=-0.0357, a2=0.0562, b1=-0.0311, b2=2.39; FLOAT t1, t2, cnst_rs, x; cnst_rs = CBRT(4.0*M_PI/3.0); x = cnst_rs*r->rs[1]; t1 = 1.0 + a2*x; t2 = x + b2; r->zk = a1/t1 + b1*LOG(t2/x); if(r->order < 1) return; r->dedrs = -a1*a2/(t1*t1) - b1*b2/(x*t2); r->dedrs*= cnst_rs; r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = 2.0*a1*a2*a2/(t1*t1*t1) + b1*(1.0/(x*x) - 1.0/(t2*t2)); r->d2edrs2*= cnst_rs*cnst_rs; r->d2edrsz = r->d2edz2 = 0.0; if(r->order < 3) return; r->d3edrs3 = -6*a1*a2*a2*a2/(t1*t1*t1*t1) - 2.0*b1/(x*x*x) + 2.0*b1/(t2*t2*t2); r->d3edrs3*= cnst_rs*cnst_rs*cnst_rs; r->d3edrs2z = r->d3edrsz2 = r->d3edz3 = 0.0; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_gombas) = { XC_LDA_C_GOMBAS, XC_CORRELATION, "Gombas", XC_FAMILY_LDA, {&xc_ref_Gombas1967, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/gga_x_pw91.c0000664000175000017500000001355312706113517012450 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_PW91 109 /* Perdew & Wang 91 */ #define XC_GGA_X_MPW91 119 /* Modified form of PW91 by Adamo & Barone */ #define XC_GGA_K_LC94 521 /* Lembarki & Chermette */ typedef struct{ FLOAT a, b, c, d, f, alpha, expo; } gga_x_pw91_params; static void gga_x_pw91_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_pw91_params)); switch(p->info->number){ case XC_GGA_X_PW91: /* b_PW91 ~ 0.0042 */ XC(gga_x_pw91_set_params)(p, 0.19645, 7.7956, 0.2743, -0.1508, 0.004, 100.0, 4.0); break; case XC_GGA_X_MPW91: /* === from nwchem source (xc_xmpw91.F) === C. Adamo confirmed that there is a typo in the JCP paper b_mPW91 is 0.00426 instead of 0.0046 also the power seems to be 3.72 and not 3.73 */ XC(gga_x_pw91_set_params2)(p, 0.00426, 100.0, 3.72); break; case XC_GGA_K_LC94: XC(gga_x_pw91_set_params)(p, 0.093907, 76.320, 0.26608, -0.0809615, 0.000057767, 100.0, 4.0); break; default: fprintf(stderr, "Internal error in gga_x_pw91\n"); exit(1); } } void XC(gga_x_pw91_set_params)(XC(func_type) *p, FLOAT a, FLOAT b, FLOAT c, FLOAT d, FLOAT f, FLOAT alpha, FLOAT expo) { gga_x_pw91_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_pw91_params *) (p->params); params->a = a; params->b = b; params->c = c; params->d = d; params->f = f; params->alpha = alpha; params->expo = expo; } void XC(gga_x_pw91_set_params2)(XC(func_type) *p, FLOAT bt, FLOAT alpha, FLOAT expo) { FLOAT beta; FLOAT a, b, c, d, f; beta = 5.0*POW(36.0*M_PI,-5.0/3.0); a = 6.0*bt/X2S; b = 1.0/X2S; c = bt/(X_FACTOR_C*X2S*X2S); d = -(bt - beta)/(X_FACTOR_C*X2S*X2S); f = 1.0e-6/(X_FACTOR_C*POW(X2S, expo)); XC(gga_x_pw91_set_params)(p, a, b, c, d, f, alpha, expo); } void XC(gga_x_pw91_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { gga_x_pw91_params *params; FLOAT ss, ss2, ss4, aux1, aux2; FLOAT f1, df1, d2f1, d3f1, f2, df2, d2f2, d3f2, f3, df3, d2f3, d3f3, f4, df4, d2f4, d3f4; assert(p != NULL && p->params != NULL); params = (gga_x_pw91_params *) (p->params); ss = X2S*x; ss2 = ss*ss; ss4 = POW(ss, params->expo); f1 = params->d*EXP(-params->alpha*ss2); f2 = params->a*ASINH(params->b*ss); f3 = (params->c + f1)*ss2 - params->f*ss4; f4 = 1.0 + ss*f2 + params->f*ss4; *f = 1.0 + f3/f4; if(order < 1) return; aux1 = 1.0 + params->b*params->b*ss2; aux2 = SQRT(aux1); df1 = -2.0*params->alpha*ss*f1; df2 = params->a*params->b/aux2; df3 = 2.0*ss*(params->c + f1) + ss2*df1 - params->expo*params->f*ss4/ss; df4 = f2 + ss*df2 + params->expo*params->f*ss4/ss; *dfdx = (df3*f4 - f3*df4)/(f4*f4); *dfdx *= X2S; if(order < 2) return; d2f1 = -2.0*params->alpha*(f1 + ss*df1); d2f2 = -params->a*params->b*params->b*params->b*ss/(aux1*aux2); d2f3 = 2.0*(params->c + f1) + 4.0*ss*df1 + ss2*d2f1 - params->expo*(params->expo - 1.0)*params->f*ss4/ss2; d2f4 = 2.0*df2 + ss*d2f2 + params->expo*(params->expo - 1.0)*params->f*ss4/ss2; *d2fdx2 = (2.0*f3*df4*df4 + d2f3*f4*f4 - f4*(2.0*df3*df4 + f3*d2f4))/(f4*f4*f4); *d2fdx2 *= X2S*X2S; if(order < 3) return; d3f1 = -2.0*params->alpha*(2.0*df1 + ss*d2f1); d3f2 = params->a*params->b*params->b*params->b*(2.0*params->b*params->b*ss2 - 1.0)/(aux1*aux1*aux2); d3f3 = 6.0*df1 + 6.0*ss*d2f1 + ss2*d3f1 - params->expo*(params->expo - 1.0)*(params->expo - 2.0)*params->f*ss4/(ss*ss2); d3f4 = 3.0*d2f2 + ss*d3f2 + params->expo*(params->expo - 1.0)*(params->expo - 2.0)*params->f*ss4/(ss*ss2); *d3fdx3 = (-6.0*f3*df4*df4*df4 + 6.0*f4*df4*(df3*df4 + f3*d2f4) + f4*f4*f4*d3f3 - f4*f4*(3.0*df4*d2f3 + 3.0*df3*d2f4 + f3*d3f4))/(f4*f4*f4*f4); *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_pw91_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pw91) = { XC_GGA_X_PW91, XC_EXCHANGE, "Perdew & Wang 91", XC_FAMILY_GGA, {&xc_ref_Perdew1991, &xc_ref_Perdew1992_6671, &xc_ref_Perdew1992_6671_err, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-25, 1e-25, 0.0, 1e-32, gga_x_pw91_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_mpw91) = { XC_GGA_X_MPW91, XC_EXCHANGE, "mPW91 of Adamo & Barone", XC_FAMILY_GGA, {&xc_ref_Adamo1998_664, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-31, 1e-31, 0.0, 1e-32, gga_x_pw91_init, NULL, NULL, work_gga_x, NULL }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_lc94) = { XC_GGA_K_LC94, XC_KINETIC, "Lembarki & Chermette", XC_FAMILY_GGA, {&xc_ref_Lembarki1994_5328, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-30, 1e-30, 0.0, 1e-32, gga_x_pw91_init, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/gga_c_q2d.c0000664000175000017500000001367012706113517012311 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_GGA_C_Q2D 47 /* Chiodo et al */ static void gga_c_q2d_init(XC(func_type) *p) { p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_2D_AMGB, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_C_PBE, p->nspin); } inline void XC(gga_c_q2d_func) (const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT rs2D_factor = 1.704, dd = 1e6; FLOAT rs2D, phi, tconv, auxp, auxm, t, t2, t4, t6, num, den, fac; FLOAT drs2Ddrs, drs2Ddxt, d2rs2Ddrsxt, d2rs2Ddxt2; FLOAT dphidz, dtdrs, dtdxt, dtdphi, dtdz, dnumdt, ddendt, dfacdt; FLOAT d2phidz2, d2tdrs2, d2tdrsxt, d2tdphi2, d2tdrsphi, d2tdxtphi, d2tdz2, d2tdrsz, d2tdzxt, d2numdt2, d2dendt2, d2facdt2; XC(lda_work_t) ldaw; XC(gga_work_c_t) ggaw; /* we start by getting the 2D LDA */ rs2D = rs2D_factor*r->rs*SQRT(X2S*r->xt)/RS_FACTOR; ldaw.order = r->order; ldaw.rs[0] = SQRT(rs2D); ldaw.rs[1] = rs2D; ldaw.rs[2] = rs2D*rs2D; ldaw.zeta = r->zeta; XC(lda_c_2d_amgb_func)(p->func_aux[0], &ldaw); /* now we get the PBE */ memcpy(&ggaw, r, sizeof(XC(gga_work_c_t))); XC(gga_c_pbe_func)(p->func_aux[1], &ggaw); /* now comes the interpolation between them */ tconv = 4.0*M_CBRT2; auxp = CBRT(1.0 + r->zeta); auxm = CBRT(1.0 - r->zeta); phi = 0.5*(auxp*auxp + auxm*auxm); t = r->xt/(tconv*phi*SQRT(r->rs)); t2 = t*t; t4 = t2*t2; t6 = t4*t2; num = t4*(1.0 + t2); den = dd + t6; fac = num/den; r->f = ggaw.f + fac*(-ggaw.f + ldaw.zk); if(r->order < 1) return; drs2Ddrs = rs2D/r->rs; drs2Ddxt = rs2D/(2.0*r->xt); dphidz = 0.0; if(auxp > p->info->min_zeta) dphidz += 1/auxp; if(auxm > p->info->min_zeta) dphidz -= 1/auxm; dphidz *= 1.0/3.0; dtdrs = -t/(2.0*r->rs); dtdxt = t/r->xt; dtdphi = -t/phi; dtdz = dtdphi*dphidz; dnumdt = t*t2*(4.0 + 6.0*t2); ddendt = 6.0*t*t4; dfacdt = DFRACTION(num, dnumdt, den, ddendt); r->dfdrs = ggaw.dfdrs + fac*(-ggaw.dfdrs + ldaw.dedrs*drs2Ddrs) + dfacdt*dtdrs*(-ggaw.f + ldaw.zk); r->dfdz = ggaw.dfdz + fac*(-ggaw.dfdz + ldaw.dedz) + dfacdt*dtdz*(-ggaw.f + ldaw.zk); r->dfdxt = ggaw.dfdxt + fac*(-ggaw.dfdxt + ldaw.dedrs*drs2Ddxt) + dfacdt*dtdxt*(-ggaw.f + ldaw.zk); r->dfdxs[0] = (1.0 - fac)*ggaw.dfdxs[0]; r->dfdxs[1] = (1.0 - fac)*ggaw.dfdxs[1]; if(r->order < 2) return; d2rs2Ddrsxt = drs2Ddxt/r->rs; d2rs2Ddxt2 = -drs2Ddxt/(2.0*r->xt); d2phidz2 = 0.0; if(auxp > p->info->min_zeta) d2phidz2 += 1.0/((1.0 + r->zeta)*auxp); if(auxm > p->info->min_zeta) d2phidz2 += 1.0/((1.0 - r->zeta)*auxm); d2phidz2 *= -1.0/9.0; d2tdrs2 = -3.0*dtdrs/(2.0*r->rs); d2tdrsxt = dtdrs/r->xt; d2tdphi2 = -2.0*dtdphi/phi; d2tdrsphi = -dtdrs/phi; d2tdxtphi = dtdphi/r->xt; d2tdz2 = d2tdphi2*dphidz*dphidz + dtdphi*d2phidz2; d2tdrsz = d2tdrsphi*dphidz; d2tdzxt = d2tdxtphi*dphidz; d2numdt2 = t2*(12.0 + 30.0*t2); d2dendt2 = 30.0*t4; d2facdt2 = D2FRACTION(num, dnumdt, d2numdt2, den, ddendt, d2dendt2); r->d2fdrs2 = ggaw.d2fdrs2 + fac*(-ggaw.d2fdrs2 + ldaw.d2edrs2*drs2Ddrs*drs2Ddrs) + 2.0*dfacdt*dtdrs*(-ggaw.dfdrs + ldaw.dedrs*drs2Ddrs) + (d2facdt2*dtdrs*dtdrs + dfacdt*d2tdrs2)*(-ggaw.f + ldaw.zk); r->d2fdrsz = ggaw.d2fdrsz + fac*(-ggaw.d2fdrsz + ldaw.d2edrsz*drs2Ddrs) + dfacdt*dtdrs*(-ggaw.dfdz + ldaw.dedz) + dfacdt*dtdz*(-ggaw.dfdrs + ldaw.dedrs*drs2Ddrs) + (d2facdt2*dtdrs*dtdz + dfacdt*d2tdrsz)*(-ggaw.f + ldaw.zk); r->d2fdrsxt = ggaw.d2fdrsxt + fac*(-ggaw.d2fdrsxt + ldaw.d2edrs2*drs2Ddrs*drs2Ddxt + ldaw.dedrs*d2rs2Ddrsxt) + dfacdt*dtdrs*(-ggaw.dfdxt + ldaw.dedrs*drs2Ddxt) + dfacdt*dtdxt*(-ggaw.dfdrs + ldaw.dedrs*drs2Ddrs) + (d2facdt2*dtdrs*dtdxt + dfacdt*d2tdrsxt)*(-ggaw.f + ldaw.zk); r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = ggaw.d2fdz2 + fac*(-ggaw.d2fdz2 + ldaw.d2edz2) + 2.0*dfacdt*dtdz*(-ggaw.dfdz + ldaw.dedz) + (d2facdt2*dtdz*dtdz + dfacdt*d2tdz2)*(-ggaw.f + ldaw.zk); r->d2fdzxt = ggaw.d2fdzxt + fac*(-ggaw.d2fdzxt + ldaw.d2edrsz*drs2Ddxt) + dfacdt*dtdxt*(-ggaw.dfdz + ldaw.dedz) + dfacdt*dtdz*(-ggaw.dfdxt + ldaw.dedrs*drs2Ddxt) + (d2facdt2*dtdxt*dtdz + dfacdt*d2tdzxt)*(-ggaw.f + ldaw.zk); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = ggaw.d2fdxt2 + fac*(-ggaw.d2fdxt2 + ldaw.d2edrs2*drs2Ddxt*drs2Ddxt + ldaw.dedrs*d2rs2Ddxt2) + 2.0*dfacdt*dtdxt*(-ggaw.dfdxt + ldaw.dedrs*drs2Ddxt) + d2facdt2*dtdxt*dtdxt*(-ggaw.f + ldaw.zk); r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #define func XC(gga_c_q2d_func) #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_q2d) = { XC_GGA_C_Q2D, XC_CORRELATION, "Chiodo et al", XC_FAMILY_GGA, {&xc_ref_Chiodo2012_126402, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-23, 0.0, 1e-32, gga_c_q2d_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/get_funcs.pl0000775000175000017500000002171112706113517012647 00000000000000#!/usr/bin/env perl # Copyright (C) 2006-2007 M.A.L. Marques # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU Lesser General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA if(@ARGV < 2) { print STDERR "Usage: get_funcs.pl srcdir builddir\n"; exit(1); } $srcdir = shift; $builddir = shift; my @funcs = ("lda", "gga", "hyb_gga", "mgga", "hyb_mgga"); my %all_ids; open(DOCS, ">$builddir/libxc_docs.txt") or die("Could not open '$builddir/libxc_docs.txt.'\n"); $s0 = ""; $s3 = ""; $s4 = ""; $s5 = ""; foreach $func (@funcs){ undef %deflist_f; undef %deflist_c; undef %num; read_file($srcdir, $func); $s1 = ""; $s2 = ""; foreach $key (sort { $a <=> $b } keys %deflist_f) { $s0 .= sprintf "%s %-30s %3s /*%-70s*/\n", "#define ", $deflist_f{$key}, $key, $deflist_c{$key}; $t = $deflist_f{$key}; $t =~ s/XC_(.*)/\L$1/; $s4 .= ",\n" if($s4); $s4 .= sprintf "{\"%s\", %d}", $t, $key; $s3 .= sprintf " %s %-30s = %3s ! %s\n", "integer, parameter ::", $deflist_f{$key}, $key, $deflist_c{$key}; $s5 .= sprintf " %s %-30s = %3s ! %s\n", "integer(c_int), parameter, public ::", $deflist_f{$key}, $key, $deflist_c{$key}; $s1 .= "extern XC(func_info_type) XC(func_info_$t);\n"; $s2 .= " &XC(func_info_$t),\n"; } open(OUT, ">$builddir/funcs_$func.c") or die("Could not open '$builddir/funcs_$func.c'.\n"); print OUT <$builddir/funcs_key.c") or die("Could not open '$builddir/funcs_key.c'.\n"); print OUT <$builddir/xc_funcs.h") or die("Could not open '$builddir/xc_funcs.h'.\n"); print OUT $s0; print $so; close OUT; open(OUT, ">$builddir/libxc_funcs.f90") or die("Could not open '$builddir/libxc_funcs.f90'.\n"); print OUT <$builddir/libxc_inc.f03") or die("Could not open '$builddir/libxc_incs.f03'.\n"); print OUT <){ if(/#define\s+(XC_${TYPE}_\S+)\s+(\S+)\s+\/\*(.*)\*\//){ $deflist_f{$2} = $1; $deflist_c{$2} = $3; $num{$1} = $2; # check if ID is already in use if ( $all_ids{$2} ){ printf stderr "Error: ID $2 repeated in\n $1\n $all_ids{$2}\n"; exit 1; }else{ $all_ids{$2} = $1; } } if(/^(const |)XC\(func_info_type\) XC\(func_info_${save_type}/){ $infostr = ""; while($_=){ if(/([^}])*};/) { $infostr .= $1; last; } # remove C comments $_ =~ s|/\*[^\*]*\*/||; # remove braces $_ =~ s/[{}]//g; chomp($_); $infostr .= $_; } @infos = split('"', $infostr); @infos0 = split(',', $infos[0]); $infos0[0] =~ s/^\s*//; $infos0[1] =~ s/^\s*//; @infos2 = split(',', $infos[2]); for($ii = 0; $ii <= $#infos2; $ii++) { # remove leading spaces $infos2[$ii] =~ s/^\s*//; } print DOCS "Number : $num{$infos0[0]}\n"; print DOCS "File : $file\n"; print DOCS "Codename : $infos0[0]\n"; print DOCS "Kind : $infos0[1]\n"; print DOCS "Description 1 : $infos[1]\n"; $deflist_c{$num{$infos0[0]}} =~ s/^\s*//; $deflist_c{$num{$infos0[0]}} =~ s/\s*$//; if($deflist_c{$num{$infos0[0]}} ne $infos[1]) { print DOCS "Description 2 : $deflist_c{$num{$infos0[0]}}\n"; } #infos2[0] will be blank print DOCS "Family : $infos2[1]\n"; print DOCS "References : "; if(-e "./xc-info" && -x "./xc-info") { $xc_info = `./xc-info $num{$infos0[0]}`; @refs = split('\n', $xc_info); print DOCS $refs[5] . "\n"; for($ii = 6; $ii <= $#refs; $ii++) { print DOCS " " . $refs[$ii] . "\n"; } } else { # print only the names of the variables in references.c for($ii = 2; $ii <= 6; $ii++) { if($infos2[$ii] ne "NULL") { $infos2[$ii] =~ s/&xc_ref_//; print DOCS " $infos2[$ii]"; } } print DOCS "\n"; } if(($infos2[7] =~ /XC_FLAGS_(.)D/) != 1) { print STDERR "Must set exactly one dimensionality flag.\n"; exit(1); } print DOCS "Dimensionality : $1\n"; print DOCS "Quantities : "; @quantities = ($infos2[7] =~ /XC_FLAGS_HAVE_(.XC)/g); print DOCS join(" ", @quantities) . "\n"; $infos2[7] =~ s/XC_FLAGS_.D//; $infos2[7] =~ s/XC_FLAGS_HAVE_.XC//g; $infos2[7] =~ s/\|//g; $infos2[7] =~ s/^\s*//; $infos2[7] =~ s/^s*$//; print DOCS "Other flags : $infos2[7]\n"; print DOCS "min dens : $infos2[8]\n"; print DOCS "min grad : $infos2[9]\n"; print DOCS "min tau : $infos2[10]\n"; print DOCS "min zeta : $infos2[11]\n"; print DOCS "init : $infos2[12]\n"; # apparently, the end is always NULL print DOCS "end : $infos2[13]\n"; print DOCS "work lda : $infos2[14]\n"; print DOCS "work gga : $infos2[15]\n"; print DOCS "work mgga : $infos2[16]\n"; print DOCS "----------------------------\n"; # print "$file $infos0[0] $infos2[12]\n"; if($num{$infos0[0]} eq "") { print STDERR "ERROR: missing number\n"; exit(1); } if($deflist_f{$num{$infos0[0]}} ne $infos0[0]) { print STDERR $deflist_f{$num{$infos0[0]}} . " " . $infos0[0] . "\n"; print STDERR "Mismatch of names.\n"; exit(1); } } } close(IN); } closedir DIR; } libxc-3.0.0/src/gga_x_sfat.c0000664000175000017500000001453212706113517012603 00000000000000/* Copyright (C) 2013 Rolf Wuerdemann, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_SFAT 530 /* short-range recipe for exchange GGA functionals */ /* see Savin, Flad, Int. J. Quant. Chem. Vol. 56, 327-332 (1995) Akinaga, Ten-no, Chem. Phys. Lett. 462 (2008) 348-351 */ typedef struct{ int func_id; xc_gga_enhancement_t enhancement_factor; } gga_x_sfat_params; static void gga_x_sfat_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_sfat_params)); /* random functional, mainly intended for testing */ ((gga_x_sfat_params *) (p->params))->func_id = -1; XC(gga_x_sfat_set_params)(p, XC_GGA_X_B88, 0.44); } void XC(gga_x_sfat_set_params)(XC(func_type) *p, int func_id, FLOAT omega) { gga_x_sfat_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_sfat_params *) (p->params); p->cam_omega = omega; /* if func_id == -1 do nothing */ if(func_id != -1 && params->func_id == -1){ /* intialize stuff */ p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc(sizeof(XC(func_type) )); } if(func_id != -1 && params->func_id != func_id){ if(params->func_id != -1) XC(func_end) (p->func_aux[0]); params->func_id = func_id; XC(func_init) (p->func_aux[0], params->func_id, p->nspin); params->enhancement_factor = XC(get_gga_enhancement_factor)(func_id); } } static void func(const XC(func_type) *pt, XC(gga_work_c_t) *r) { int is, js; gga_x_sfat_params *params; const FLOAT sign[2] = {1.0, -1.0}; FLOAT opz, opz13, rss, x2, drssdrs, drssdz, d2rssdrsz, d2rssdz2; FLOAT ex, dexdrss, dexdz, d2exdrss2, d2exdrssz, d2exdz2; FLOAT e_f, e_dfdx, e_d2fdx2; FLOAT k_GGA, dk_GGAdrss, dk_GGAdxs, d2k_GGAdrss2, d2k_GGAdrssxs, d2k_GGAdxs2; FLOAT aa, daadrss, daadxs, d2aadrss2, d2aadrssxs, d2aadxs2; FLOAT f_aa, df_aa, d2f_aa, d3f_aa; FLOAT dftdrss, dftdz, d2ftdrss2, d2ftdrssz; assert(pt != NULL && pt->params != NULL); params = (gga_x_sfat_params *) (pt->params); r->f = 0.0; if(r->order >= 1) r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = 0.0; if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = r->d2fdz2 = 0.0; r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = r->d2fdxtxs[0] = r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(opz < pt->info->min_zeta) continue; opz13 = CBRT(opz); rss = r->rs*M_CBRT2/opz13; /* call enhancement factor */ params->enhancement_factor(pt->func_aux[0], r->order, r->xs[is], &e_f, &e_dfdx, &e_d2fdx2, NULL); k_GGA = SQRT(9.0*M_PI/(2.0*X_FACTOR_C*e_f))*RS_FACTOR/rss; aa = pt->cam_omega/(2.0*k_GGA); XC(lda_x_attenuation_function_yukawa)(r->order, aa, &f_aa, &df_aa, &d2f_aa, &d3f_aa); ex = -X_FACTOR_C*RS_FACTOR*opz/(2.0*rss); r->f += ex*e_f*f_aa; if(r->order < 1) continue; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*rss/(3.0*opz); dk_GGAdrss = -k_GGA/rss; dk_GGAdxs = -k_GGA*e_dfdx/(2.0*e_f); daadrss = -aa*dk_GGAdrss/k_GGA; daadxs = -aa*dk_GGAdxs /k_GGA; dexdrss = -ex/rss; dexdz = sign[is]*ex/opz + dexdrss*drssdz; /* total derivative */ r->dfdrs += e_f*(dexdrss*f_aa + ex*df_aa*daadrss)*drssdrs; r->dfdz += e_f*(dexdz*f_aa + ex*df_aa*daadrss*drssdz); r->dfdxs[is] = ex*(e_dfdx*f_aa + e_f*df_aa*daadxs); if(r->order < 2) continue; js = (is == 0) ? 0 : 2; d2rssdrsz = drssdz/r->rs; d2rssdz2 = -4.0*sign[is]*drssdz/(3.0*opz); d2k_GGAdrss2 = -2.0*dk_GGAdrss/rss; d2k_GGAdrssxs = -dk_GGAdxs/rss; d2k_GGAdxs2 = -k_GGA/(2.0*e_f) * (e_d2fdx2 - 3.0*e_dfdx*e_dfdx/(2.0*e_f)); d2aadrss2 = -aa/k_GGA * (d2k_GGAdrss2 - 2.0*dk_GGAdrss*dk_GGAdrss/k_GGA); d2aadrssxs = -aa/k_GGA * (d2k_GGAdrssxs - 2.0*dk_GGAdrss*dk_GGAdxs /k_GGA); d2aadxs2 = -aa/k_GGA * (d2k_GGAdxs2 - 2.0*dk_GGAdxs *dk_GGAdxs /k_GGA); d2exdrss2 = -2.0*dexdrss/rss; d2exdrssz = -dexdz/rss + ex*drssdz/(rss*rss); /* total derivative */ d2exdz2 = sign[is]*dexdrss*drssdz/opz + d2exdrssz*drssdz + dexdrss*d2rssdz2; /* total derivative */ r->d2fdrs2 += e_f*(d2exdrss2*f_aa + 2.0*dexdrss*df_aa*daadrss + ex*d2f_aa*daadrss*daadrss + ex*df_aa*d2aadrss2)*drssdrs*drssdrs; r->d2fdrsz += e_f*((d2exdrssz*f_aa + dexdz*df_aa*daadrss + dexdrss*df_aa*daadrss*drssdz + ex*d2f_aa*daadrss*daadrss*drssdz)*drssdrs + (dexdrss*f_aa + ex*df_aa*daadrss)*d2rssdrsz); r->d2fdz2 += e_f*(d2exdz2*f_aa + 2.0*dexdz*df_aa*daadrss*drssdz + ex*df_aa*daadrss*d2rssdz2 + ex*(d2f_aa*daadrss*daadrss + df_aa*d2aadrss2)*drssdz*drssdz); r->d2fdrsxs[is] = e_dfdx*(dexdrss*f_aa + ex*df_aa*daadrss)*drssdrs + e_f*(dexdrss*df_aa*daadxs + ex*d2f_aa*daadrss*daadxs + ex*df_aa*d2aadrssxs)*drssdrs; r->d2fdzxs[is] = e_dfdx*(dexdz*f_aa + ex*df_aa*daadrss*drssdz) + e_f*(dexdz*df_aa*daadxs + ex*(d2f_aa*daadrss*daadxs + df_aa*d2aadrssxs)*drssdz); r->d2fdxs2[js] = ex*(e_d2fdx2*f_aa + 2.0*e_dfdx*df_aa*daadxs + e_f*d2f_aa*daadxs*daadxs + e_f*df_aa*d2aadxs2); } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_x_sfat) = { XC_GGA_X_SFAT, XC_EXCHANGE, "Short-range recipe for exchange GGA functionals - Yukawa", XC_FAMILY_GGA, {&xc_ref_Savin1995_327, &xc_ref_Akinaga2008_348, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_sfat_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/gga_x_kt.c0000664000175000017500000000570612706113517012267 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_KT1 145 /* Keal and Tozer version 1 */ #define XC_GGA_XC_KT2 146 /* Keal and Tozer version 2 */ #define HEADER 3 typedef struct{ FLOAT gamma, delta; } gga_x_kt_params; static void gga_x_kt_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_kt_params)); XC(gga_x_kt_set_params)(p, -0.006, 0.1); } void XC(gga_x_kt_set_params)(XC(func_type) *p, FLOAT gamma, FLOAT delta) { gga_x_kt_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_kt_params *) (p->params); params->gamma = gamma; params->delta = delta; } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { FLOAT dd, n13, n43; gga_x_kt_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_kt_params *) (p->params); n13 = CBRT(ds); n43 = ds*n13; dd = 1.0/(n43 + params->delta); *f = 1.0 - params->gamma/X_FACTOR_C * x*x * n43*dd; if(order < 1) return; *dfdx = - params->gamma/X_FACTOR_C * 2.0*x * n43*dd; *lvrho = - params->gamma/X_FACTOR_C * x*x * (4.0/3.0)*n13 * params->delta * dd*dd; if(order < 2) return; /* to be done */ } #include "work_gga_x.c" static void gga_xc_kt2_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_X, XC_GGA_X_KT1, XC_LDA_C_VWN}; static FLOAT funcs_coef[3] = {1.07173 - 1.0, 1.0, 0.576727}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_x_kt1) = { XC_GGA_X_KT1, XC_EXCHANGE, "Keal and Tozer, version 1", XC_FAMILY_GGA, {&xc_ref_Keal2003_3015, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_kt_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_xc_kt2) = { XC_GGA_XC_KT2, XC_EXCHANGE_CORRELATION, "Keal and Tozer, version 2", XC_FAMILY_GGA, {&xc_ref_Keal2003_3015, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_kt2_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/gga_x_ev93.c0000664000175000017500000000465512706113517012441 00000000000000/* Copyright (C) 2008 Georg Madsen This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_EV93 35 /* Engel and Vosko */ void XC(gga_x_ev93_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static FLOAT a1 = 1.647127, a2 = 0.980118, a3 = 0.017399, b1 = 1.523671, b2 = 0.367229, b3 = 0.011282; FLOAT ss, ss2, ss4, ss6; FLOAT den, num; FLOAT dden, dnum; FLOAT d2den, d2num; FLOAT d3den, d3num; ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; ss6 = ss4*ss2; num = 1.0 + a1*ss2 + a2*ss4 + a3*ss6; den = 1.0 + b1*ss2 + b2*ss4 + b3*ss6; *f = num/den; if(order < 1) return; dnum = ss*(2.0*a1 + 4.0*a2*ss2 + 6.0*a3*ss4); dden = ss*(2.0*b1 + 4.0*b2*ss2 + 6.0*b3*ss4); *dfdx = DFRACTION(num, dnum, den, dden); *dfdx *= X2S; if(order < 2) return; d2num = 2.0*a1 + 4.0*3.0*a2*ss2 + 6.0*5.0*a3*ss4; d2den = 2.0*b1 + 4.0*3.0*b2*ss2 + 6.0*5.0*b3*ss4; *d2fdx2 = D2FRACTION(num, dnum, d2num, den, dden, d2den); *d2fdx2 *= X2S*X2S; if(order < 3) return; d3num = 4.0*3.0*2.0*a2*ss + 6.0*5.0*4.0*a3*ss2*ss; d3den = 4.0*3.0*2.0*b2*ss + 6.0*5.0*4.0*b3*ss2*ss; *d3fdx3 = D3FRACTION(num, dnum, d2num, d3num, den, dden, d2den, d3den); *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_ev93_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ev93) = { XC_GGA_X_EV93, XC_EXCHANGE, "Engel and Vosko", XC_FAMILY_GGA, {&xc_ref_Engel1993_13164, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/work_gga_c.c0000664000175000017500000003166312706113517012607 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include #include "util.h" static void work_gga_c(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3) { XC(gga_work_c_t) r; FLOAT min_grad2 = p->info->min_grad*p->info->min_grad; int ip; FLOAT drs, dxtdn, dxtds, ndzdn[2], dxsdn[2], dxsds[2];; FLOAT d2rs, d2xtdn2, d2xtds2, d2xtdns, d2xsdn2[2], d2xsds2[2], d2xsdns[2]; FLOAT d3rs, d3xtdn3, d3xtdn2s, d3xtdns2, d3xtds3, d3xsdn3[2], d3xsdn2s[2], d3xsdns2[2], d3xsds3[2]; /* set all elements of r to zero */ memset(&r, 0, sizeof(r)); r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(v3rho3 != NULL) r.order = 3; if(r.order < 0) return; for(ip = 0; ip < np; ip++){ XC(rho2dzeta)(p->nspin, rho, &(r.dens), &(r.zeta)); if(r.dens < p->info->min_dens) goto end_ip_loop; r.rs = RS(r.dens); if(p->nspin == XC_UNPOLARIZED){ r.ds[0] = r.dens/2.0; r.ds[1] = r.ds[0]; r.sigmat = max(min_grad2, sigma[0]); r.xt = SQRT(r.sigmat)/ POW(r.dens, 4.0/3.0); r.sigmas[0] = r.sigmat/4.0; r.sigmas[1] = r.sigmas[0]; r.sigmas[2] = r.sigmas[0]; r.xs[0] = CBRT(2.0)*r.xt; r.xs[1] = r.xs[0]; }else{ r.ds[0] = max(p->info->min_dens, rho[0]); r.ds[1] = max(p->info->min_dens, rho[1]); r.sigmat = max(min_grad2, sigma[0] + 2.0*sigma[1] + sigma[2]); r.xt = SQRT(r.sigmat)/ POW(r.dens, 4.0/3.0); r.sigmas[0] = max(min_grad2, sigma[0]); r.sigmas[1] = max(min_grad2, sigma[1]); r.sigmas[2] = max(min_grad2, sigma[2]); r.xs[0] = SQRT(r.sigmas[0])/POW(r.ds[0], 4.0/3.0); r.xs[1] = SQRT(r.sigmas[2])/POW(r.ds[1], 4.0/3.0); } func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk = r.f; if(r.order < 1) goto end_ip_loop; /* setup auxiliary variables */ drs = -r.rs/(3.0*r.dens); dxtdn = -4.0*r.xt/(3.0*r.dens); dxtds = r.xt/(2.0*r.sigmat); if(p->nspin == XC_POLARIZED){ ndzdn[1] = -(r.zeta + 1.0); ndzdn[0] = -(r.zeta - 1.0); dxsdn[1] = -4.0/3.0*r.xs[1]/r.ds[1]; dxsdn[0] = -4.0/3.0*r.xs[0]/r.ds[0]; dxsds[1] = r.xs[1]/(2.0*r.sigmas[2]); dxsds[0] = r.xs[0]/(2.0*r.sigmas[0]); }else{ dxsdn[0] = M_CBRT2*dxtdn; dxsds[0] = M_CBRT2*dxtds; } if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[0] = r.f + r.dens*(r.dfdrs*drs + r.dfdxt*dxtdn); vsigma[0] = r.dens*r.dfdxt*dxtds; if(p->nspin == XC_POLARIZED){ vrho[1] = vrho[0] + r.dfdz*ndzdn[1] + r.dens*r.dfdxs[1]*dxsdn[1]; vrho[0] = vrho[0] + r.dfdz*ndzdn[0] + r.dens*r.dfdxs[0]*dxsdn[0];; vsigma[2] = vsigma[0] + r.dens*r.dfdxs[1]*dxsds[1]; vsigma[1] = 2.0*vsigma[0]; vsigma[0] = vsigma[0] + r.dens*r.dfdxs[0]*dxsds[0]; }else{ vrho[0] += 2.0*r.dens*r.dfdxs[0]*dxsdn[0]; /* factor of 2 comes from sum over sigma */ vsigma[0] += 2.0*r.dens*r.dfdxs[0]*dxsds[0]; } } if(r.order < 2) goto end_ip_loop; /* setup auxiliary variables */ d2rs = -4.0*drs/(3.0*r.dens); d2xtdn2 = -7.0*dxtdn/(3.0*r.dens); d2xtds2 = -dxtds/(2.0*r.sigmat); d2xtdns = dxtdn/(2.0*r.sigmat); if(p->nspin == XC_POLARIZED){ d2xsdn2[0] = -7.0*dxsdn[0]/(3.0*r.ds[0]); d2xsdn2[1] = -7.0*dxsdn[1]/(3.0*r.ds[1]); d2xsdns[0] = -4.0/3.0*dxsds[0]/r.ds[0]; d2xsdns[1] = -4.0/3.0*dxsds[1]/r.ds[1]; d2xsds2[0] = -dxsds[0]/(2.0*r.sigmas[0]); d2xsds2[1] = -dxsds[1]/(2.0*r.sigmas[2]); }else{ d2xsdn2[0] = M_CBRT2*d2xtdn2; d2xsdns[0] = M_CBRT2*d2xtdns; d2xsds2[0] = M_CBRT2*d2xtds2; } if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[0] = 2.0*r.dfdrs*drs + 2.0*r.dfdxt*dxtdn + r.dens*(r.d2fdrs2*drs*drs + r.d2fdxt2*dxtdn*dxtdn + r.dfdrs*d2rs + r.dfdxt*d2xtdn2 + 2.0*r.d2fdrsxt*drs*dxtdn); v2sigma2[0] = r.dens*(r.d2fdxt2*dxtds*dxtds + r.dfdxt*d2xtds2); v2rhosigma[0] = r.dfdxt*dxtds + r.dens*(r.d2fdrsxt*drs*dxtds + r.d2fdxt2*dxtdn*dxtds + r.dfdxt*d2xtdns); if(p->nspin == XC_POLARIZED){ int is; for(is=2; is>=0; is--){ int s1 = (is > 1) ? 1 : 0; /* {0, 0, 1}[is] */ int s2 = (is > 0) ? 1 : 0; /* {0, 1, 1}[is] */ v2rho2[is] = v2rho2[0]; v2rho2[is] += r.dfdxs[s1]*dxsdn[s1] + ndzdn[s1]*(r.d2fdrsz*drs + r.d2fdzxt*dxtdn + r.d2fdzxs[s2]*dxsdn[s2]) + r.dens*(r.d2fdrsxs[s1]*drs*dxsdn[s1] + r.d2fdxtxs[s1]*dxtdn*dxsdn[s1]); v2rho2[is] += r.dfdxs[s2]*dxsdn[s2] + ndzdn[s2]*(r.d2fdrsz*drs + r.d2fdzxt*dxtdn + r.d2fdzxs[s1]*dxsdn[s1]) + r.dens*(r.d2fdrsxs[s2]*drs*dxsdn[s2] + r.d2fdxtxs[s2]*dxtdn*dxsdn[s2]); v2rho2[is] += r.d2fdz2*ndzdn[s1]*ndzdn[s2]/r.dens + r.dens*r.d2fdxs2[is]*dxsdn[s1]*dxsdn[s2]; if(is != 1) v2rho2[is] += r.dens*r.dfdxs[s1]*d2xsdn2[s1]; } /* v2sigma */ v2sigma2[5] = v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[1]*dxtds*dxsds[1] + r.d2fdxs2[2]*dxsds[1]*dxsds[1] + r.dfdxs[1]*d2xsds2[1]); v2sigma2[4] = 2.0*v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[1]*dxtds*dxsds[1]); v2sigma2[3] = 4.0*v2sigma2[0]; v2sigma2[2] = v2sigma2[0] + r.dens* ( dxtds*(r.d2fdxtxs[0]*dxsds[0] + r.d2fdxtxs[1]*dxsds[1]) + r.d2fdxs2[1]*dxsds[0]*dxsds[1]); v2sigma2[1] = 2.0*v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[0]*dxtds*dxsds[0]); v2sigma2[0] = v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[0]*dxtds*dxsds[0] + r.d2fdxs2[0]*dxsds[0]*dxsds[0] + r.dfdxs[0]*d2xsds2[0]); /* v2rhosigma */ v2rhosigma[5] = v2rhosigma[0] + r.dfdxs[1]*dxsds[1] + ndzdn[1]*(r.d2fdzxt*dxtds + r.d2fdzxs[1]*dxsds[1]) + r.dens*(r.d2fdrsxs[1]*drs*dxsds[1] + r.d2fdxtxs[1]*(dxsdn[1]*dxtds + dxtdn*dxsds[1]) + r.d2fdxs2[2]*dxsdn[1]*dxsds[1] + r.dfdxs[1]*d2xsdns[1]); v2rhosigma[4] = 2.0*v2rhosigma[0] + 2.0*ndzdn[1]*r.d2fdzxt*dxtds + 2.0*r.dens*r.d2fdxtxs[1]*dxsdn[1]*dxtds; v2rhosigma[3] = v2rhosigma[0] + r.dfdxs[0]*dxsds[0] + ndzdn[1]*(r.d2fdzxt*dxtds + r.d2fdzxs[0]*dxsds[0]) + r.dens*(r.d2fdrsxs[0]*drs*dxsds[0] + r.d2fdxtxs[1]*(dxsdn[1]*dxtds + dxtdn*dxsds[0]) + r.d2fdxs2[1]*dxsdn[1]*dxsds[0]); v2rhosigma[2] = v2rhosigma[0] + r.dfdxs[1]*dxsds[1] + ndzdn[0]*(r.d2fdzxt*dxtds + r.d2fdzxs[1]*dxsds[1]) + r.dens*(r.d2fdrsxs[1]*drs*dxsds[1] + r.d2fdxtxs[0]*(dxsdn[0]*dxtds + dxtdn*dxsds[1]) + r.d2fdxs2[1]*dxsdn[0]*dxsds[1]); v2rhosigma[1] = 2.0*v2rhosigma[0] + 2.0*ndzdn[0]*r.d2fdzxt*dxtds + 2.0*r.dens*r.d2fdxtxs[0]*dxsdn[0]*dxtds; v2rhosigma[0] = v2rhosigma[0] + r.dfdxs[0]*dxsds[0] + ndzdn[0]*(r.d2fdzxt*dxtds + r.d2fdzxs[0]*dxsds[0]) + r.dens*(r.d2fdrsxs[0]*drs*dxsds[0] + r.d2fdxtxs[0]*(dxsdn[0]*dxtds + dxtdn*dxsds[0]) + r.d2fdxs2[0]*dxsdn[0]*dxsds[0] + r.dfdxs[0]*d2xsdns[0]); }else{ v2rho2[0] += 2.0*dxsdn[0]* (2.0*r.dfdxs[0] + r.dens*(2.0*r.d2fdrsxs[0]*drs + 2.0*r.d2fdxtxs[0]*dxtdn + (r.d2fdxs2[0] + r.d2fdxs2[1])*dxsdn[0])) + 2.0*r.dens*r.dfdxs[0]*d2xsdn2[0]; v2sigma2[0] += 2.0*r.dens*((r.d2fdxs2[0] + r.d2fdxs2[1])*dxsds[0]*dxsds[0] + r.dfdxs[0]*d2xsds2[0] + 2.0*r.d2fdxtxs[0]*dxtds*dxsds[0]); v2rhosigma[0] += 2.0*r.dens*r.d2fdxtxs[0]*(dxsdn[0]*dxtds + dxtdn*dxsds[0]) + 2.0*(r.dfdxs[0] + r.dens*(r.d2fdrsxs[0]*drs + (r.d2fdxs2[0] + r.d2fdxs2[1])*dxsdn[0]))*dxsds[0] + 2.0*r.dens*r.dfdxs[0]*d2xsdns[0]; } } if(r.order < 3) goto end_ip_loop; /* setup auxiliary variables */ d3rs = -7.0*d2rs/(3.0*r.dens); d3xtdn3 = -10.0*d2xtdn2/(3.0*r.dens); d3xtdn2s = d2xtdn2/(2.0*r.sigmat); d3xtdns2 = -d2xtdns/(2.0*r.sigmat); d3xtds3 = -3.0*d2xtds2/(2.0*r.sigmat); if(p->nspin == XC_POLARIZED){ /* not done */ d3xsdn3[0] = -7.0*dxsdn[0]/(3.0*r.ds[0]); d3xsdn3[1] = -7.0*dxsdn[1]/(3.0*r.ds[1]); d3xsdn2s[0] = -4.0/3.0*dxsds[0]/r.ds[0]; d3xsdn2s[1] = -4.0/3.0*dxsds[1]/r.ds[1]; d3xsds3[0] = -dxsds[0]/(2.0*r.sigmas[0]); d3xsds3[1] = -dxsds[1]/(2.0*r.sigmas[2]); }else{ d3xsdn3[0] = M_CBRT2*d3xtdn3; d3xsdn2s[0] = M_CBRT2*d3xtdn2s; d3xsdns2[0] = M_CBRT2*d3xtdns2; d3xsds3[0] = M_CBRT2*d3xtds3; } if(v3rho3 != NULL && (p->info->flags & XC_FLAGS_HAVE_KXC)){ v3rho3[0] = r.dfdrs * (3.0*d2rs + r.dens*d3rs) + r.dfdxt * (3.0*d2xtdn2 + r.dens*d3xtdn3) + r.d2fdrs2 * 3.0*drs*(drs + r.dens*d2rs) + r.d2fdrsxt * (6.0*drs*dxtdn + 3.0*r.dens*d2rs*dxtdn + 3.0*r.dens*drs*d2xtdn2) + r.d2fdxt2 * 3.0*dxtdn*(dxtdn + r.dens*d2xtdn2) + r.d3fdrs3 * r.dens*drs*drs*drs + r.d3fdrs2xt * 3.0*r.dens*drs*drs*dxtdn + r.d3fdrsxt2 * 3.0*r.dens*drs*dxtdn*dxtdn + r.d3fdxt3 * r.dens*dxtdn*dxtdn*dxtdn; v3rhosigma2[0] = r.dfdxt*d2xtds2 + r.d2fdxt2*dxtds*dxtds + r.dens*(r.dfdxt*d3xtdns2 + r.d2fdxt2*(d2xtds2*dxtdn + 2.0*dxtds*d2xtdns) + r.d2fdrsxt*d2xtds2*drs + dxtds*dxtds*(r.d3fdxt3*dxtdn + r.d3fdrsxt2*drs)); v3rho2sigma[0] = 2.0*r.dfdxt*d2xtdns + 2.0*r.d2fdxt2*dxtds*dxtdn + 2.0*r.d2fdrsxt*drs*dxtds + r.dens*(r.dfdxt*d3xtdn2s + r.d2fdxt2*(d2xtdn2*dxtds + 2.0*dxtdn*d2xtdns) + r.d2fdrsxt*(2.0*drs*d2xtdns + d2rs*dxtds) + r.d3fdrs2xt*drs*drs*dxtds + 2.0*r.d3fdrsxt2*drs*dxtdn*dxtds + r.d3fdxt3*dxtdn*dxtdn*dxtds); v3sigma3[0] = r.dens*(r.d3fdxt3*dxtds*dxtds*dxtds + 3.0*r.d2fdxt2*d2xtds2*dxtds + r.dfdxt*d3xtds3); if(p->nspin == XC_POLARIZED){ int is; for(is=3; is>=0; is--){ int s1 = (is > 2) ? 1 : 0; /* {0, 0, 0, 1}[is] */ int s2 = (is > 1) ? 1 : 0; /* {0, 0, 1, 1}[is] */ int s3 = (is > 0) ? 1 : 0; /* {0, 1, 1, 1}[is] */ int s12 = s1 + s2; /* 0 + 0 = 0 */ int s13 = s1 + s3; /* 0 + 1 = 1 + 0 = 1 */ int s23 = s2 + s3; /* 1 + 1 = 2 */ int s123 = s1 + s2 + s3; v3rho3[is] = v3rho3[0]; if(s1 == s2){ v3rho3[is] += r.dfdxs[s1] * d2xsdn2[s1] + r.d2fdxs2[s23] * r.dens*d2xsdn2[s2]*dxsdn[s3]; } if(s2 == s3){ v3rho3[is] += r.dfdxs[s2] * d2xsdn2[s2] + r.d2fdxs2[s13] * r.dens*d2xsdn2[s3]*dxsdn[s1]; } if(s1 == s3){ v3rho3[is] += r.dfdxs[s3] * d2xsdn2[s3] + r.d2fdxs2[s12] * r.dens*d2xsdn2[s1]*dxsdn[s2]; } if(s1 == s2 && s2 == s3) v3rho3[is] += r.dens*r.dfdxs[s1] * d3xsdn3[s1]; v3rho3[0] += r.d2fdz2 * (-ndzdn[s1]*ndzdn[s2] - ndzdn[s1]*ndzdn[s3] - ndzdn[s2]*ndzdn[s3])/(r.dens*r.dens) + r.d3fdz3 * ndzdn[s1]*ndzdn[s2]*ndzdn[s3]/(r.dens*r.dens) + r.d3fdxs3[s123] * r.dens*dxsdn[s1]*dxsdn[s2]*dxsdn[s3] + r.d3fdrs2z * drs*drs*(ndzdn[s1] + ndzdn[s2] + ndzdn[s3]) + r.dens*drs*drs*(r.d3fdrs2xs[s1]*dxsdn[s1] + r.d3fdrs2xs[s2]*dxsdn[s2] + r.d3fdrs2xs[s3]*dxsdn[s3]) + r.d3fdzxt2 * dxtdn*dxtdn*(ndzdn[s1] + ndzdn[s2] + ndzdn[s3]) + r.dens*dxtdn*dxtdn*(r.d3fdxt2xs[s1]*dxsdn[s1] + r.d3fdxt2xs[s2]*dxsdn[s2] + r.d3fdxt2xs[s3]*dxsdn[s3]) + r.d3fdrsz2 * drs *(ndzdn[s1]*ndzdn[s2] + ndzdn[s1]*ndzdn[s3] + ndzdn[s2]*ndzdn[s3])/r.dens + r.d3fdz2xt * dxtdn*(ndzdn[s1]*ndzdn[s2] + ndzdn[s1]*ndzdn[s3] + ndzdn[s2]*ndzdn[s3])/r.dens + r.d3fdz2xs[s1] * ndzdn[s2]*ndzdn[s3]*dxsdn[s1]/r.dens + r.d3fdz2xs[s2] * ndzdn[s1]*ndzdn[s3]*dxsdn[s2]/r.dens + r.d3fdz2xs[s3] * ndzdn[s1]*ndzdn[s2]*dxsdn[s3]/r.dens + r.dens*drs *(r.d3fdrsxs2[s12]*dxsdn[s1]*dxsdn[s2] + r.d3fdrsxs2[s13]*dxsdn[s1]*dxsdn[s3] + r.d3fdrsxs2[s23]*dxsdn[s2]*dxsdn[s3]) + r.dens*dxtdn*(r.d3fdxtxs2[s12]*dxsdn[s1]*dxsdn[s2] + r.d3fdxtxs2[s13]*dxsdn[s1]*dxsdn[s3] + r.d3fdxtxs2[s23]*dxsdn[s2]*dxsdn[s3]) ; } }else{ } } end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2rhosigma += p->n_v2rhosigma; v2sigma2 += p->n_v2sigma2; } if(v3rho3 != NULL){ v3rho3 += p->n_v3rho3; v3rho2sigma += p->n_v3rho2sigma; v3rhosigma2 += p->n_v3rhosigma2; v3sigma3 += p->n_v3sigma3; } } } libxc-3.0.0/src/work_mgga_c.c0000664000175000017500000001426112706113517012757 00000000000000/* Copyright (C) 2006-2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include static void work_mgga_c(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga_work_c_t) r; FLOAT min_grad2 = p->info->min_grad*p->info->min_grad; int ip; /* set all elements of r to zero */ memset(&r, 0, sizeof(r)); r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(r.order < 0) return; for(ip = 0; ip < np; ip++){ FLOAT rho13[3], drs, dxt; FLOAT ndzdn[2], dxsdn[2]; FLOAT dxtds, dxsds[2]; FLOAT dusdn[2], dusdlapl[2], dtsdn[2], dtsdtau[2]; XC(rho2dzeta)(p->nspin, rho, &(r.dens), &(r.zeta)); if(r.dens < p->info->min_dens) goto end_ip_loop; r.rs = RS(r.dens); rho13[2] = CBRT(r.dens); if(p->nspin == XC_UNPOLARIZED){ r.ds[0] = r.dens/2.0; r.ds[1] = r.ds[0]; rho13[0] = rho13[2]/M_CBRT2; rho13[1] = rho13[0]; /* we already know that dens > min_dens */ r.sigmat = max(min_grad2, sigma[0]); r.xt = SQRT(r.sigmat)/(r.dens*rho13[2]); r.sigmas[0] = r.sigmat/4.0; r.sigmas[1] = r.sigmas[0]; r.sigmas[2] = r.sigmas[0]; r.xs[0] = M_CBRT2*r.xt; r.xs[1] = r.xs[0]; r.us[0] = lapl[0]/(2.0*r.ds[0]*rho13[0]*rho13[0]); /* lapl/rho^(5/3) */ r.us[1] = r.us[0]; r.ts[0] = tau[0]/(2.0*r.ds[0]*rho13[0]*rho13[0]); /* tau/rho^(5/3) */ r.ts[1] = r.ts[0]; }else{ r.ds[0] = max(p->info->min_dens, rho[0]); r.ds[1] = max(p->info->min_dens, rho[1]); rho13[0] = CBRT(r.ds[0]); rho13[1] = CBRT(r.ds[1]); r.sigmat = max(min_grad2, sigma[0] + 2.0*sigma[1] + sigma[2]); r.xt = SQRT(r.sigmat)/(r.dens*rho13[2]); r.sigmas[0] = max(min_grad2, sigma[0]); r.sigmas[1] = max(min_grad2, sigma[1]); r.sigmas[2] = max(min_grad2, sigma[2]); r.xs[0] = SQRT(r.sigmas[0])/(r.ds[0]*rho13[0]); r.xs[1] = SQRT(r.sigmas[2])/(r.ds[1]*rho13[1]); r.us[0] = lapl[0]/(r.ds[0]*rho13[0]*rho13[0]); r.us[1] = lapl[1]/(r.ds[1]*rho13[1]*rho13[1]); r.ts[0] = tau[0]/(r.ds[0]*rho13[0]*rho13[0]); r.ts[1] = tau[1]/(r.ds[1]*rho13[1]*rho13[1]); } func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk = r.f; if(r.order < 1) goto end_ip_loop; /* setup auxiliary variables */ drs = -r.rs/(3.0*r.dens); dxt = -4.0*r.xt/(3.0*r.dens); dxtds = r.xt/(2.0*r.sigmat); if(p->nspin == XC_POLARIZED){ ndzdn[1] = -(r.zeta + 1.0); ndzdn[0] = -(r.zeta - 1.0); dxsdn[1] = -4.0*r.xs[1]/(3.0*r.ds[1]); dxsdn[0] = -4.0*r.xs[0]/(3.0*r.ds[0]); dxsds[1] = r.xs[1]/(2.0*r.sigmas[2]); dxsds[0] = r.xs[0]/(2.0*r.sigmas[0]); dusdn[1] = -5.0*r.us[1]/(3.0*r.ds[1]); dusdn[0] = -5.0*r.us[0]/(3.0*r.ds[0]); dusdlapl[1] = 1.0/(r.ds[1]*rho13[1]*rho13[1]); dusdlapl[0] = 1.0/(r.ds[0]*rho13[0]*rho13[0]); dtsdn[1] = -5.0*r.ts[1]/(3.0*r.ds[1]); dtsdn[0] = -5.0*r.ts[0]/(3.0*r.ds[0]); dtsdtau[1] = dusdlapl[1]; dtsdtau[0] = dusdlapl[0]; }else{ dxsdn[0] = M_CBRT2*dxt; dxsds[0] = M_CBRT2*dxtds; dusdn[0] = -5.0*r.us[0]/(6.0*r.ds[0]); dusdlapl[0] = 1.0/(2.0*r.ds[0]*rho13[0]*rho13[0]); dtsdn[0] = -5.0*r.ts[0]/(6.0*r.ds[0]); dtsdtau[0] = dusdlapl[0]; } if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[0] = r.f + r.dens*(r.dfdrs*drs + r.dfdxt*dxt); vsigma[0] = r.dens*r.dfdxt*dxtds; if(p->nspin == XC_POLARIZED){ vrho[1] = vrho[0] + r.dfdz*ndzdn[1] + r.dens*(r.dfdxs[1]*dxsdn[1] + r.dfdus[1]*dusdn[1] + r.dfdts[1]*dtsdn[1]); vrho[0] = vrho[0] + r.dfdz*ndzdn[0] + r.dens*(r.dfdxs[0]*dxsdn[0] + r.dfdus[0]*dusdn[0] + r.dfdts[0]*dtsdn[0]); vsigma[2] = vsigma[0] + r.dens*r.dfdxs[1]*dxsds[1]; vsigma[1] = 2.0*vsigma[0]; vsigma[0] = vsigma[0] + r.dens*r.dfdxs[0]*dxsds[0]; vlapl[1] = r.dens*r.dfdus[1]*dusdlapl[1]; vlapl[0] = r.dens*r.dfdus[0]*dusdlapl[0]; vtau[1] = r.dens*r.dfdts[1]*dtsdtau[1]; vtau[0] = r.dens*r.dfdts[0]*dtsdtau[0]; }else{ /* factor of 2 comes from sum over sigma */ vrho[0] += 2.0*r.dens*(r.dfdxs[0]*dxsdn[0] + r.dfdus[0]*dusdn[0] + r.dfdts[0]*dtsdn[0]); vsigma[0] += 2.0*r.dens*r.dfdxs[0]*dxsds[0]; vlapl[0] = 2.0*r.dens*r.dfdus[0]*dusdlapl[0]; vtau[0] = 2.0*r.dens*r.dfdts[0]*dtsdtau[0]; } } if(r.order < 2) goto end_ip_loop; end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; tau += p->n_tau; lapl += p->n_lapl; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; vtau += p->n_vtau; vlapl += p->n_vlapl; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2sigma2 += p->n_v2sigma2; v2tau2 += p->n_v2tau2; v2lapl2 += p->n_v2lapl2; v2rhosigma += p->n_v2rhosigma; v2rhotau += p->n_v2rhotau; v2rholapl += p->n_v2rholapl; v2sigmatau += p->n_v2sigmatau; v2sigmalapl += p->n_v2sigmalapl; v2lapltau += p->n_v2lapltau; } } } libxc-3.0.0/src/references.c0000664000175000017500000043755012706113517012633 00000000000000/* This file is autogenerated. Please do not change it directly. Run instead ./get_references.pl */ /* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include func_reference_type xc_ref_Dirac1930_376 = { "P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930)", "10.1017/S0305004100016108", "@article{Dirac1930_376,\n title = {Note on Exchange Phenomena in the Thomas Atom},\n author = {P. A. M. Dirac},\n journal = {Math. Proc. Cambridge Philos. Soc.},\n volume = {26},\n issue = {03},\n month = {7},\n pages = {376},\n numpages = {10},\n year = {1930},\n issn = {1469-8064},\n doi = {10.1017/S0305004100016108},\n URL = {http://journals.cambridge.org/article_S0305004100016108}\n}" }; func_reference_type xc_ref_Bloch1929_545 = { "F. Bloch, Z. Phys. 57, 545 (1929)", "10.1007/BF01340281", "@article{Bloch1929_545,\n title = {Bemerkung zur Elektronentheorie des Ferromagnetismus und der elektrischen Leitfähigkeit},\n author = {F. Bloch},\n journal = {Z. Phys.},\n volume = {57},\n number = {7-8},\n pages = {545},\n year = {1929},\n issn = {0044-3328},\n publisher = {Springer-Verlag},\n language = {German},\n doi = {10.1007/BF01340281},\n url = {http://link.springer.com/article/10.1007\\%2FBF01340281}\n}" }; func_reference_type xc_ref_Helbig2011_032503 = { "N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly, and A. Rubio, Phys. Rev. A 83, 032503 (2011)", "10.1103/PhysRevA.83.032503", "@article{Helbig2011_032503,\n title = {Density functional theory beyond the linear regime: Validating an adiabatic local density approximation},\n author = {N. Helbig and J. I. Fuks and M. Casula and M. J. Verstraete and M. A. L. Marques and I. V. Tokatly and A. Rubio},\n journal = {Phys. Rev. A},\n volume = {83},\n issue = {3},\n pages = {032503},\n numpages = {5},\n year = {2011},\n month = {Mar},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevA.83.032503},\n url = {http://link.aps.org/doi/10.1103/PhysRevA.83.032503}\n}" }; func_reference_type xc_ref_Wigner1938_678 = { "E. Wigner, Trans. Faraday Soc. 34, 678 (1938)", "10.1039/TF9383400678", "@article{Wigner1938_678,\n title = {Effects of the electron interaction on the energy levels of electrons in metals},\n author = {E. Wigner},\n journal = {Trans. Faraday Soc.},\n volume = {34},\n pages = {678},\n year = {1938},\n publisher = {The Royal Society of Chemistry},\n doi = {10.1039/TF9383400678},\n url = {10.1039/TF9383400678},\n}" }; func_reference_type xc_ref_GellMann1957_364 = { "M. Gell-Mann and K. A. Brueckner, Phys. Rev. 106, 364 (1957)", "10.1103/PhysRev.106.364", "@article{GellMann1957_364,\n title = {Correlation Energy of an Electron Gas at High Density},\n author = {M. Gell-Mann and K. A. Brueckner},\n journal = {Phys. Rev.},\n volume = {106},\n issue = {2},\n pages = {364},\n numpages = {0},\n year = {1957},\n month = {Apr},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRev.106.364},\n url = {http://link.aps.org/doi/10.1103/PhysRev.106.364}\n}" }; func_reference_type xc_ref_Hedin1971_2064 = { "L. Hedin and B. I. Lundqvist, J. Phys. C: Solid State Phys. 4, 2064 (1971)", "10.1088/0022-3719/4/14/022", "@article{Hedin1971_2064,\n title = {Explicit local exchange-correlation potentials},\n author = {L. Hedin and B. I. Lundqvist},\n journal = {J. Phys. C: Solid State Phys.},\n volume = {4},\n number = {14},\n pages = {2064},\n year = {1971},\n doi = {10.1088/0022-3719/4/14/022},\n url = {http://stacks.iop.org/0022-3719/4/i=14/a=022}\n}" }; func_reference_type xc_ref_Gunnarsson1976_4274 = { "O. Gunnarsson and B. I. Lundqvist, Phys. Rev. B 13, 4274 (1976)", "10.1103/PhysRevB.13.4274", "@article{Gunnarsson1976_4274,\n title = {Exchange and correlation in atoms, molecules, and solids by the spin-density-functional formalism},\n author = {O. Gunnarsson and B. I. Lundqvist},\n journal = {Phys. Rev. B},\n volume = {13},\n issue = {10},\n pages = {4274},\n year = {1976},\n month = {May},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.13.4274},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.13.4274}\n}" }; func_reference_type xc_ref_Slater1951_385 = { "J. C. Slater, Phys. Rev. 81, 385 (1951)", "10.1103/PhysRev.81.385", "@article{Slater1951_385,\n title = {A Simplification of the Hartree--Fock Method},\n author = {J. C. Slater},\n journal = {Phys. Rev.},\n volume = {81},\n issue = {3},\n pages = {385},\n year = {1951},\n month = {Feb},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRev.81.385},\n url = {http://link.aps.org/doi/10.1103/PhysRev.81.385}\n}" }; func_reference_type xc_ref_Gombas1967 = { "P. Gombas, Pseudopotentiale (Springer-Verlag, Wien, New York, 1967)", "", "@Book{Gombas1967,\n title = {Pseudopotentiale},\n author = {P. Gombas},\n publisher = {Springer-Verlag},\n year = {1967},\n address = {Wien, New York}\n}" }; func_reference_type xc_ref_vonBarth1972_1629 = { "U. von Barth and L. Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972)", "10.1088/0022-3719/5/13/012", "@article{vonBarth1972_1629,\n title = {A local exchange-correlation potential for the spin polarized case. i},\n author = {U. von Barth and L. Hedin},\n journal = {J. Phys. C: Solid State Phys.},\n volume = {5},\n number = {13},\n pages = {1629},\n year = {1972},\n doi = {10.1088/0022-3719/5/13/012},\n url = {http://stacks.iop.org/0022-3719/5/i=13/a=012}\n}" }; func_reference_type xc_ref_Vosko1980_1200 = { "S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980)", "10.1139/p80-159", "@article{Vosko1980_1200,\n title = {Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis},\n author = {S. H. Vosko and L. Wilk and M. Nusair},\n journal = {Can. J. Phys.},\n volume = {58},\n number = {8},\n pages = {1200},\n year = {1980},\n doi = {10.1139/p80-159},\n URL = {http://www.nrcresearchpress.com/doi/abs/10.1139/p80-159},\n}" }; func_reference_type xc_ref_Perdew1981_5048 = { "J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981)", "10.1103/PhysRevB.23.5048", "@article{Perdew1981_5048,\n title = {Self-interaction correction to density-functional approximations for many-electron systems},\n author = {J. P. Perdew and A. Zunger},\n journal = {Phys. Rev. B},\n volume = {23},\n issue = {10},\n pages = {5048},\n year = {1981},\n month = {May},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.23.5048},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.23.5048}\n}" }; func_reference_type xc_ref_Perdew1981_5048_mod = { "J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981), modified to improve the matching between the low- and high-rs parts", "10.1103/PhysRevB.23.5048", "@article{Perdew1981_5048_mod,\n title = {Self-interaction correction to density-functional approximations for many-electron systems},\n author = {J. P. Perdew and A. Zunger},\n journal = {Phys. Rev. B},\n volume = {23},\n issue = {10},\n pages = {5048},\n year = {1981},\n month = {May},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.23.5048},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.23.5048},\n note = {Modified to improve the matching between the low- and high-rs parts}\n}" }; func_reference_type xc_ref_Ortiz1994_1391 = { "G. Ortiz and P. Ballone, Phys. Rev. B 50, 1391 (1994)", "10.1103/PhysRevB.50.1391", "@article{Ortiz1994_1391,\n title = {Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas},\n author = {G. Ortiz and P. Ballone},\n journal = {Phys. Rev. B},\n volume = {50},\n issue = {3},\n pages = {1391},\n year = {1994},\n month = {Jul},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.50.1391},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.50.1391}\n}" }; func_reference_type xc_ref_Ortiz1994_1391_err = { "G. Ortiz and P. Ballone, Phys. Rev. B 56, 9970 (1997)", "10.1103/PhysRevB.56.9970", "@article{Ortiz1994_1391_err,\n title = {Erratum: Correlation energy, structure factor, radial distribution function, and momentum distribution of the spin-polarized uniform electron gas [Phys. Rev. B 50, 1391 (1994)]},\n author = {G. Ortiz and P. Ballone},\n journal = {Phys. Rev. B},\n volume = {56},\n issue = {15},\n pages = {9970},\n year = {1997},\n month = {Oct},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.56.9970},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.56.9970}\n}" }; func_reference_type xc_ref_Perdew1992_13244 = { "J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992)", "10.1103/PhysRevB.45.13244", "@article{Perdew1992_13244,\n title = {Accurate and simple analytic representation of the electron-gas correlation energy},\n author = {J. P. Perdew and Y. Wang},\n journal = {Phys. Rev. B},\n volume = {45},\n issue = {23},\n pages = {13244},\n year = {1992},\n month = {Jun},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.45.13244},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.45.13244}\n}" }; func_reference_type xc_ref_Perdew1992_13244_mod = { "J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992), added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)", "10.1103/PhysRevB.45.13244", "@article{Perdew1992_13244_mod,\n title = {Accurate and simple analytic representation of the electron-gas correlation energy},\n author = {J. P. Perdew and Y. Wang},\n journal = {Phys. Rev. B},\n volume = {45},\n issue = {23},\n pages = {13244},\n year = {1992},\n month = {Jun},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.45.13244},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.45.13244},\n note = {Added extra digits to some constants as in the PBE routine (http://dft.rutgers.edu/pubs/PBE.asc)}\n}" }; func_reference_type xc_ref_Proynov1994_7874 = { "E. I. Proynov and D. R. Salahub, Phys. Rev. B 49, 7874 (1994)", "10.1103/PhysRevB.49.7874", "@article{Proynov1994_7874,\n title = {Simple but efficient correlation functional from a model pair-correlation function},\n author = {E. I. Proynov and D. R. Salahub},\n journal = {Phys. Rev. B},\n volume = {49},\n issue = {12},\n pages = {7874},\n year = {1994},\n month = {Mar},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.49.7874},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.49.7874}\n}" }; func_reference_type xc_ref_Ragot2004_7671 = { "S. Ragot and P. Cortona, J. Chem. Phys. 121, 7671 (2004)", "10.1063/1.1792153", "@article{Ragot2004_7671,\n title = \"Correlation energy of many-electron systems: A modified Colle--Salvetti approach\",\n author = \"S. Ragot and P. Cortona\",\n journal = \"J. Chem. Phys.\",\n year = \"2004\",\n volume = \"121\",\n number = \"16\",\n pages = \"7671\",\n url = \"http://scitation.aip.org/content/aip/journal/jcp/121/16/10.1063/1.1792153\",\n doi = \"10.1063/1.1792153\"\n}" }; func_reference_type xc_ref_Goedecker1996_1703 = { "S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996)", "10.1103/PhysRevB.54.1703", "@article{Goedecker1996_1703,\n title = {Separable dual-space Gaussian pseudopotentials},\n author = {S. Goedecker and M. Teter and J. Hutter},\n journal = {Phys. Rev. B},\n volume = {54},\n issue = {3},\n pages = {1703},\n year = {1996},\n month = {Jul},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.54.1703},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.54.1703}\n}" }; func_reference_type xc_ref_Casula2006_245427 = { "M. Casula, S. Sorella, and G. Senatore, Phys. Rev. B 74, 245427 (2006)", "10.1103/PhysRevB.74.245427", "@article{Casula2006_245427,\n title = {Ground state properties of the one-dimensional Coulomb gas using the lattice regularized diffusion Monte Carlo method},\n author = {M. Casula and S. Sorella and G. Senatore},\n journal = {Phys. Rev. B},\n volume = {74},\n issue = {24},\n pages = {245427},\n numpages = {15},\n year = {2006},\n month = {Dec},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevB.74.245427},\n url = {http://link.aps.org/doi/10.1103/PhysRevB.74.245427}\n}" }; func_reference_type xc_ref_Loos2013_064108 = { "P.-F. Loos, J. Chem. Phys. 138, 064108 (2013)", "10.1063/1.4790613", "@article{Loos2013_064108,\n title = \"High-density correlation energy expansion of the one-dimensional uniform electron gas\",\n author = \"P.-F. Loos\",\n journal = \"J. Chem. Phys.\",\n year = \"2013\",\n volume = \"138\",\n number = \"6\",\n pages = 064108,\n doi = \"10.1063/1.4790613\",\n url = \"http://scitation.aip.org/content/aip/journal/jcp/138/6/10.1063/1.4790613\"\n}" }; func_reference_type xc_ref_Attaccalite2002_256601 = { "C. Attaccalite, S. Moroni, P. Gori-Giorgi, and G. B. Bachelet, Phys. Rev. Lett. 88, 256601 (2002)", "10.1103/PhysRevLett.88.256601", "@article{Attaccalite2002_256601,\n title = {Correlation Energy and Spin Polarization in the 2D Electron Gas},\n author = {C. Attaccalite and S. Moroni and P. Gori-Giorgi and G. B. Bachelet},\n journal = {Phys. Rev. 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Quantum Chem. 113, 673 (2013)", "10.1002/qua.24042", "@article {Fabiano2013_673,\n author = {Fabiano, E. and Constantin, Lucian A. and Della Sala, F.},\n title = {Testing the broad applicability of the PBEint GGA functional and its one-parameter hybrid form},\n journal = {International Journal of Quantum Chemistry},\n volume = {113},\n number = {5},\n pages = {673--682},\n year = {2013},\n publisher = {Wiley Subscription Services, Inc., A Wiley Company},\n keywords = {hybrid functional, GGA functional, metal–molecule interface},\n issn = {1097-461X},\n doi = {10.1002/qua.24042},\n url = {http://dx.doi.org/10.1002/qua.24042}\n}" }; func_reference_type xc_ref_Sun2015_685 = { "J. Sun, J. P. Perdew, and A. Ruzsinszky, Proceedings of the National Academy of Sciences 112, 685 (2015)", "10.1073/pnas.1423145112", "@article{Sun2015_685,\n author = {Sun, Jianwei and Perdew, John P. and Ruzsinszky, Adrienn},\n title = {Semilocal density functional obeying a strongly tightened bound for exchange},\n volume = {112},\n number = {3},\n pages = {685-689},\n year = {2015},\n doi = {10.1073/pnas.1423145112},\n URL = {http://www.pnas.org/content/112/3/685.abstract},\n eprint = {http://www.pnas.org/content/112/3/685.full.pdf},\n journal = {Proceedings of the National Academy of Sciences}\n}" }; func_reference_type xc_ref_Lin2004_365 = { "C. Y. Lin, M. W. George, and P. M. W. Gill, Australian Journal of Chemistry 57, 365 (2004)", "10.1071/CH03263", "@article{Lin2004_365,\n author = {Lin, Ching Yeh and George, Michael W. and Gill, Peter M. W.},\n title = {EDF2: A Density Functional for Predicting Molecular Vibrational Frequencies},\n volume = {57},\n number = {4},\n pages = {365-370},\n year = {2004},\n doi = {10.1071/CH03263},\n URL = {http://www.publish.csiro.au/?paper=CH03263},\n journal = {Australian Journal of Chemistry}\n}" }; func_reference_type xc_ref_Perez2015_3844 = { "R. Sarmiento-Pérez, S. Botti, and M. A. L. Marques, J. Chem. Theory Comput. 11, 3844 (2015)", "10.1021/acs.jctc.5b00529", "@article{Perez2015_3844,\n author = {Rafael Sarmiento-Pérez and Silvana Botti and Miguel A. L. Marques},\n title = {Optimized Exchange and Correlation Semilocal Functional for the Calculation of Energies of Formation},\n journal = {J. Chem. Theory Comput.},\n volume = {11},\n number = {8},\n pages = {3844-3850},\n year = {2015},\n doi = {10.1021/acs.jctc.5b00529},\n URL = {http://dx.doi.org/10.1021/acs.jctc.5b00529},\n}" }; func_reference_type xc_ref_Gilbert1999_511 = { "A. T. Gilbert and P. M. Gill, Chem. Phys. Lett. 312, 511 (1999)", "10.1016/S0009-2614(99)00836-2", "@article{Gilbert1999_511,\n title = \"Decomposition of exchange-correlation energies \",\n journal = \"Chem. Phys. Lett.\",\n volume = \"312\",\n number = \"5–6\",\n pages = \"511 - 521\",\n year = \"1999\",\n note = \"\",\n issn = \"0009-2614\",\n doi = \"http://dx.doi.org/10.1016/S0009-2614(99)00836-2\",\n url = \"http://www.sciencedirect.com/science/article/pii/S0009261499008362\",\n author = \"Andrew T.B. Gilbert and Peter M.W. Gill\"\n}" }; func_reference_type xc_ref_Karasiev2014_076403 = { "V. V. Karasiev, T. Sjostrom, J. Dufty, and S. B. Trickey, Phys. Rev. Lett. 112, 076403 (2014)", "10.1103/PhysRevLett.112.076403", "@article{Karasiev2014_076403,\n title = {Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations},\n author = {Karasiev, Valentin V. and Sjostrom, Travis and Dufty, James and Trickey, S. B.},\n journal = {Phys. Rev. Lett.},\n volume = {112},\n issue = {7},\n pages = {076403},\n numpages = {5},\n year = {2014},\n month = {Feb},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevLett.112.076403},\n url = {http://link.aps.org/doi/10.1103/PhysRevLett.112.076403}\n}" }; func_reference_type xc_ref_Mardirossian2016 = { "N. Mardirossian and M. Head-Gordon, (2016)", "", "@article{Mardirossian2016,\n author = \"Mardirossian, Narbe and Head-Gordon, Martin\",\n title = \"Under preparation\",\n year = \"2016\"\n}" }; func_reference_type xc_ref_Yu2016_1280 = { "H. S. Yu, X. He, and D. G. Truhlar, J. Chem. Theory Comput. 12, 1280 (2016), pMID: 26722866", "10.1021/acs.jctc.5b01082", "@article{Yu2016_1280,\n author = {Haoyu S. Yu and Xiao He and Donald G. Truhlar},\n title = {MN15-L: A New Local Exchange-Correlation Functional for Kohn–Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids},\n journal = {Journal of Chemical Theory and Computation},\n volume = {12},\n number = {3},\n pages = {1280-1293},\n year = {2016},\n doi = {10.1021/acs.jctc.5b01082},\n note ={PMID: 26722866},\n URL = {http://dx.doi.org/10.1021/acs.jctc.5b01082},\n eprint = {http://dx.doi.org/10.1021/acs.jctc.5b01082}\n}" }; func_reference_type xc_ref_Tsuneda1999_5656 = { "T. Tsuneda, T. Suzumura, and K. Hirao, J. Chem. Phys. 111, 5656 (1999)", "10.1063/1.479954", "@article{Tsuneda1999_5656,\n author = \"Tsuneda, Takao and Suzumura, Toshihisa and Hirao, Kimihiko\",\n title = \"A reexamination of exchange energy functionals\",\n journal = \"The Journal of Chemical Physics\",\n year = \"1999\",\n volume = \"111\",\n number = \"13\",\n pages = \"5656-5667\",\n url = \"http://scitation.aip.org/content/aip/journal/jcp/111/13/10.1063/1.479954\",\n doi = \"http://dx.doi.org/10.1063/1.479954\"\n}" }; func_reference_type xc_ref_Sun2015_036402 = { "J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)", "10.1103/PhysRevLett.115.036402", "@article{Sun2015_036402,\n title = {Strongly Constrained and Appropriately Normed Semilocal Density Functional},\n author = {Sun, Jianwei and Ruzsinszky, Adrienn and Perdew, John P.},\n journal = {Phys. Rev. Lett.},\n volume = {115},\n issue = {3},\n pages = {036402},\n numpages = {6},\n year = {2015},\n month = {Jul},\n publisher = {American Physical Society},\n doi = {10.1103/PhysRevLett.115.036402},\n url = {http://link.aps.org/doi/10.1103/PhysRevLett.115.036402}\n}" }; func_reference_type xc_ref_Hui2016_044114 = { "K. Hui and J.-D. Chai, J. Chem. Phys. 144, 044114 (2016), http://dx.doi.org/10.1063/1.4940734", "10.1063/1.4940734", "@article{Hui2016_044114,\n author = \"Hui, Kerwin and Chai, Jeng-Da\",\n title = \"SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters\",\n journal = \"The Journal of Chemical Physics\",\n year = \"2016\",\n volume = \"144\",\n number = \"4\",\n eid = 044114,\n pages = \"\",\n url = \"http://scitation.aip.org/content/aip/journal/jcp/144/4/10.1063/1.4940734\",\n doi = \"http://dx.doi.org/10.1063/1.4940734\"\n}" }; func_reference_type xc_ref_Yu2016 = { "H. S. Yu, X. He, S. L. Li, and D. G. Truhlar, Chem. Sci. , (2016)", "10.1039/C6SC00705H", "@Article{Yu2016,\n author =\"Yu, Haoyu S. and He, Xiao and Li, Shaohong Louis and Truhlar, D G\",\n title =\"MN15: A Kohn-Sham Global-Hybrid Exchange-Correlation Density Functional with Broad Accuracy for Multi-Reference and Single-Reference Systems and Noncovalent Interactions\",\n journal =\"Chem. Sci.\",\n year =\"2016\",\n pages =\"-\",\n publisher =\"The Royal Society of Chemistry\",\n doi =\"10.1039/C6SC00705H\",\n url =\"http://dx.doi.org/10.1039/C6SC00705H\",\n}" }; func_reference_type xc_ref_Carmona2015_054105 = { "J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey, J. Chem. Phys. 142, 054105 (2015), http://dx.doi.org/10.1063/1.4906606", "10.1063/1.4906606", "@article{Carmona2015_054105,\n author = \"Carmona-Espíndola, Javier and Gázquez, José L. and Vela, Alberto and Trickey, S. B.\",\n title = \"Generalized gradient approximation exchange energy functional with correct asymptotic behavior of the corresponding potential\",\n journal = \"The Journal of Chemical Physics\",\n year = \"2015\",\n volume = \"142\",\n number = \"5\", \n eid = 054105,\n pages = \"\",\n url = \"http://scitation.aip.org/content/aip/journal/jcp/142/5/10.1063/1.4906606\",\n doi = \"http://dx.doi.org/10.1063/1.4906606\" \n}" }; func_reference_type xc_ref_Carmona2016_120 = { "J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey, Theor. Chem. Acc. 135, 120 (2016)", "10.1007/s00214-016-1864-2", "@article{Carmona2016_120,\n author = \"Carmona-Espíndola, Javier and Gázquez, José L. and Vela, Alberto and Trickey, S. B.\",\n title=\"Global hybrid exchange energy functional with correct asymptotic behavior of the corresponding potential\",\n journal=\"Theoretical Chemistry Accounts\",\n year=\"2016\",\n volume=\"135\",\n number=\"5\",\n pages=\"120\",\n issn=\"1432-2234\",\n doi=\"10.1007/s00214-016-1864-2\",\n url=\"http://dx.doi.org/10.1007/s00214-016-1864-2\"\n}" }; libxc-3.0.0/src/gga_x_2d_pbe.c0000664000175000017500000000412012706113517012771 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_2D_PBE 129 /* Perdew, Burke & Ernzerhof exchange in 2D */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { //FILE *fin; static const FLOAT kappa[1] = { 0.4604, /* original PBE */ }; FLOAT mu[1] = { 0.354546875, }; FLOAT ss, f0, df0, d2f0; int func; switch(p->info->number){ default: func = 0; /* original PBE */ } //fin = fopen("gga_x_2d_b88_params", "r"); //fscanf(fin, "%lf", &mu[0]); //fclose(fin); ss = X2S_2D*x; f0 = kappa[func] + mu[func]*ss*ss; *f = 1.0 + kappa[func]*(1.0 - kappa[func]/f0); if(order < 1) return; df0 = 2.0*ss*mu[func]; *dfdx = X2S_2D*kappa[func]*kappa[func]*df0/(f0*f0); if(order < 2) return; d2f0 = 2.0*mu[func]; *d2fdx2 = X2S_2D*X2S_2D*kappa[func]*kappa[func]/(f0*f0)*(d2f0 - 2.0*df0*df0/f0); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_pbe) = { XC_GGA_X_2D_PBE, XC_EXCHANGE, "Perdew, Burke & Ernzerhof in 2D", XC_FAMILY_GGA, {&xc_ref_Vilhena2014, NULL, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_k_ol2.c0000664000175000017500000000516512706113517012327 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_OL2 513 /* Ou-Yang and Levy v.2 */ #define XC_GGA_X_OL2 183 /* Exchange form based on Ou-Yang and Levy v.2 */ static void gga_k_ol2_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_K_OL2: p->func = 0; break; case XC_GGA_X_OL2: p->func = 1; break; } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT aa[2] = { 1.0, (FLOAT)M_CBRT2*0.07064/X_FACTOR_C}; static const FLOAT bb[2] = { 1.0/K_FACTOR_C, (FLOAT)M_CBRT2*0.07064/X_FACTOR_C}; static const FLOAT cc[2] = {0.00887/K_FACTOR_C, (FLOAT)M_CBRT2*(FLOAT)M_CBRT2*0.07064*34.0135/X_FACTOR_C}; FLOAT denom; denom = M_CBRT2 + 4.0*x; *f = aa[p->func] + bb[p->func]*x*x/72.0 + cc[p->func]*x/denom; if(order < 1) return; *dfdx = 2.0*bb[p->func]*x/72.0 + cc[p->func]*M_CBRT2/(denom*denom); if(order < 2) return; *d2fdx2 = 2.0*bb[p->func]/72.0 - 8.0*cc[p->func]*M_CBRT2/(denom*denom*denom); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ol2) = { XC_GGA_X_OL2, XC_EXCHANGE, "Exchange form based on Ou-Yang and Levy v.2", XC_FAMILY_GGA, {&xc_ref_Fuentealba1995_31, &xc_ref_OuYang1991_379, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_ol2_init, NULL, NULL, work_gga_x, NULL }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_ol2) = { XC_GGA_K_OL2, XC_KINETIC, "Ou-Yang and Levy v.2", XC_FAMILY_GGA, {&xc_ref_OuYang1991_379, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_ol2_init, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/mgga_x_mbeef.c0000664000175000017500000001522612706113517013102 00000000000000/* Copyright (C) 2014 Jess Wellendorff, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_MBEEF 249 /* mBEEF exchange */ #define XC_MGGA_X_MBEEFVDW 250 /* mBEEF-vdW exchange */ static const FLOAT coefs_mbeef[64] = { 1.18029330e+00, 8.53027860e-03, -1.02312143e-01, 6.85757490e-02, -6.61294786e-03, -2.84176163e-02, 5.54283363e-03, 3.95434277e-03, -1.98479086e-03, 1.00339208e-01, -4.34643460e-02, -1.82177954e-02, 1.62638575e-02, -8.84148272e-03, -9.57417512e-03, 9.40675747e-03, 6.37590839e-03, -8.79090772e-03, -1.50103636e-02, 2.80678872e-02, -1.82911291e-02, -1.88495102e-02, 1.69805915e-07, -2.76524680e-07, 1.44642135e-03, -3.03347141e-03, 2.93253041e-03, -8.45508103e-03, 6.31891628e-03, -8.96771404e-03, -2.65114646e-08, 5.05920757e-08, 6.65511484e-04, 1.19130546e-03, 1.82906057e-03, 3.39308972e-03, -7.90811707e-08, 1.62238741e-07, -4.16393106e-08, 5.54588743e-08, -1.16063796e-04, 8.22139896e-04, -3.51041030e-04, 8.96739466e-04, 2.09603871e-08, -3.76702959e-08, 2.36391411e-08, -3.38128188e-08, -5.54173599e-06, -5.14204676e-05, 6.68980219e-09, -2.16860568e-08, 9.12223751e-09, -1.38472194e-08, 6.94482484e-09, -7.74224962e-09, 7.36062570e-07, -9.40351563e-06, -2.23014657e-09, 6.74910119e-09, -4.93824365e-09, 8.50272392e-09, -6.91592964e-09, 8.88525527e-09 }; static const FLOAT coefs_mbeefvdw[25] = { 1.17114923e+00, 1.15594371e-01, -5.32167416e-02, -2.01131648e-02, 1.41417107e-03, -6.76157938e-02, 4.53837246e-02, -2.22650139e-02, 1.92374554e-02, 9.19317034e-07, 1.48659502e-02, 3.18024096e-02, -5.21818079e-03, 1.33707403e-07, -5.00749348e-07, 1.40794142e-03, -6.08338264e-03, -6.57949254e-07, -5.49909413e-08, 5.74317889e-08, 1.41530486e-04, -1.00478906e-07, 2.01895739e-07, 3.97324768e-09, -3.40722258e-09 }; typedef struct{ int legorder; const FLOAT *coefs; } mgga_x_mbeef_params; static void mgga_x_mbeef_init(XC(func_type) *p) { mgga_x_mbeef_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_x_mbeef_params)); params = (mgga_x_mbeef_params *)p->params; switch(p->info->number){ case XC_MGGA_X_MBEEF: params->legorder = 8; params->coefs = coefs_mbeef; break; case XC_MGGA_X_MBEEFVDW: params->legorder = 5; params->coefs = coefs_mbeefvdw; break; default: fprintf(stderr, "Internal error in mgga_x_mbeef\n"); exit(1); } } static inline void transformations(int order,FLOAT p, FLOAT a, FLOAT *xi, FLOAT *xj, FLOAT *dxidp, FLOAT *dxjda) { FLOAT tmp0, num, den, dnum, dden; FLOAT a2, a3; const FLOAT k = 6.5124; // PBEsol transformation /* reduced density gradient in transformation t1(s) */ tmp0 = k + p; *xi = 2.0 * p / tmp0 - 1.0; /* useful powers */ a2 = a*a; a3 = a2*a; /* alpha in transformation t2(a) */ num = 1.0 - a2; num = -num*num*num; den = 1.0 + a3*(1.0 + a3); *xj = num / den; if(order < 1) return; *dxidp = 2.0 * k / (tmp0*tmp0); dnum = -a*(-6.0 + a2*(12.0 - a2*6.0)); dden = a2*(3.0 + 6.0*a3); *dxjda = DFRACTION(num, dnum, den, dden); } static inline void legf(int order, int legorder, const FLOAT *coefs, FLOAT xi, FLOAT xj, FLOAT *f, FLOAT *dfdxi, FLOAT *dfdxj) { int i, j, k, m; FLOAT Li[legorder], dLi[legorder], Lj[legorder], dLj[legorder]; /* product exchange enhancement factor and derivatives */ /* initializing */ Li[0] = 1.0; Li[1] = xi; Lj[0] = 1.0; Lj[1] = xj; /* recursively building polynomials and their derivatives */ for(i = 2; i < legorder; i++){ Li[i] = 2.0 * xi * Li[i-1] - Li[i-2] - (xi * Li[i-1] - Li[i-2])/i; Lj[i] = 2.0 * xj * Lj[i-1] - Lj[i-2] - (xj * Lj[i-1] - Lj[i-2])/i; } /* building enhancement factor and derivatives */ m = 0; *f = 0.0; for(j = 0; j < legorder; j++){ for(k = 0; k < legorder; k++){ *f += coefs[m]*Li[k]*Lj[j]; m++; } } if(order < 1) return; dLi[0] = 0.0; dLi[1] = 1.0; dLj[0] = 0.0; dLj[1] = 1.0; for(i = 2; i < legorder; i++){ dLi[i] = i * Li[i-1] + xi * dLi[i-1]; dLj[i] = i * Lj[i-1] + xj * dLj[i-1]; } m = 0; *dfdxi = 0.0; *dfdxj = 0.0; for(j = 0; j < legorder; j++){ for(k = 0; k < legorder; k++){ *dfdxi += coefs[m]*dLi[k]*Lj[j]; *dfdxj += coefs[m]*dLj[j]*Li[k]; m++; } } } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT p, dpdx; FLOAT a, dadx, dadt; FLOAT xi, dxidp, xj, dxjda; FLOAT fx, dfdxi, dfdxj; mgga_x_mbeef_params *params; params = (mgga_x_mbeef_params *)pt->params; assert(params != NULL); p = X2S*X2S*r->x*r->x; a = (r->t - r->x*r->x/8.0)/K_FACTOR_C; transformations(r->order, p, a, &xi, &xj, &dxidp, &dxjda); legf(r->order, params->legorder, params->coefs, xi, xj, &fx, &dfdxi, &dfdxj); r->f = fx; if(r->order < 1) return; dpdx = 2.0*X2S*X2S*r->x; dadx = -2.0*r->x/(8.0*K_FACTOR_C); dadt = 1.0/K_FACTOR_C; r->dfdx = dfdxi*dxidp*dpdx + dfdxj*dxjda*dadx; r->dfdt = dfdxj*dxjda*dadt; r->dfdu = 0.0; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_mbeef) = { XC_MGGA_X_MBEEF, XC_EXCHANGE, "mBEEF exchange", XC_FAMILY_MGGA, {&xc_ref_Wellendorff2014_144107, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_mbeef_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_mbeefvdw) = { XC_MGGA_X_MBEEFVDW, XC_EXCHANGE, "mBEEF-vdW exchange", XC_FAMILY_MGGA, {&xc_ref_Lundgaard, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_mbeef_init, NULL, NULL, NULL, work_mgga_x, }; libxc-3.0.0/src/lda_c_1d_csc.c0000664000175000017500000001531412706113517012756 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_C_1D_CSC 18 /* Casula, Sorella, and Senatore 1D correlation */ typedef struct{ int interaction; /* 0: exponentially screened; 1: soft-Coulomb */ int ii; /* index in the parameter list */ FLOAT bb; /* screening parameter */ } lda_c_1d_csc_params; static void lda_c_1d_csc_init(XC(func_type) *p) { assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(lda_c_1d_csc_params)); /* default value is soft-Coulomb with beta=1.0 */ XC(lda_c_1d_csc_set_params)(p, 1, 1.0); } void XC(lda_c_1d_csc_set_params)(XC(func_type) *p, int interaction, FLOAT bb) { lda_c_1d_csc_params *params; assert(p != NULL && p->params != NULL); params = (lda_c_1d_csc_params *)(p->params); assert(params != NULL); params->interaction = -1; params->ii = -1; if(interaction == 0){ if (bb == 0.1) params->ii = 0; else if(bb == 0.3) params->ii = 1; else if(bb == 0.5) params->ii = 2; else if(bb == 0.75) params->ii = 3; else if(bb == 1.0) params->ii = 4; else if(bb == 2.0) params->ii = 5; else if(bb == 4.0) params->ii = 6; }else if(interaction == 1){ if (bb == 0.5) params->ii = 7 + 0; else if(bb == 1.0) params->ii = 7 + 1; } if(params->ii < 0){ fprintf(stderr, "Invalid value of parameters (inter,b) = (%d,%f) in lda_c_1d_csc_set_params", interaction, bb); exit(1); } params->interaction = interaction; params->bb = bb; } typedef struct { FLOAT A, B, C, D, E, n1, n2, alpha, beta, m; } lda_csc_param_t; static void csc_func(lda_csc_param_t *pp, XC(lda_work_t) *r, FLOAT *func, FLOAT *dfunc, FLOAT *d2func) { FLOAT rs_n1, rs_n2, rs_m, arg, larg, den, aux, num; FLOAT darg, dnum, dden, daux; FLOAT d2arg, d2num, d2den, d2aux; rs_n1 = POW(r->rs[1], pp->n1); rs_n2 = POW(r->rs[1], pp->n2); rs_m = POW(r->rs[1], pp->m); arg = 1.0 + pp->alpha*r->rs[1] + pp->beta*rs_m; larg = LOG(arg); den = pp->A + pp->B*r->rs[1] + pp->C*rs_n1 + pp->D*rs_n2; aux = r->rs[1] + pp->E*r->rs[2]; num = -aux*larg; *func = num/den; *func /= 2.0; /* conversion from Ry to Hartree */ if(r->order < 1) return; darg = pp->alpha + pp->beta*pp->m*rs_m/r->rs[1]; dden = pp->B + pp->C*pp->n1*rs_n1/r->rs[1] + pp->D*pp->n2*rs_n2/r->rs[1]; daux = 1.0 + 2.0*pp->E*r->rs[1]; dnum = -(daux*larg + aux*darg/arg); *dfunc = (dnum*den - dden*num)/(den*den); *dfunc /= 2.0; /* conversion from Ry to Hartree */ if(r->order < 2) return; d2arg = pp->beta*pp->m*(pp->m - 1.0)*rs_m/r->rs[2]; d2den = pp->C*pp->n1*(pp->n1 - 1.0)*rs_n1/r->rs[2] + pp->D*pp->n2*(pp->n2 - 1.0)*rs_n2/r->rs[2]; d2aux = 2.0*pp->E; d2num = -(2.0*daux*arg*darg - aux*darg*darg + d2aux*arg*arg*larg + aux*arg*d2arg)/(arg*arg); *d2func = (2.0*num*dden*dden - 2.0*den*dden*dnum - den*num*d2den + den*den*d2num)/(den*den*den); *d2func /= 2.0; /* conversion from Ry to Hartree */ } static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { lda_csc_param_t pp[2][9] = { { /* paramagnetic */ { 4.66, 0.0, 2.092, 3.735, 0.0, 1.379, 2.0, 23.63, 109.9, 1.837}, /* exponentially screened interaction */ { 9.5, 0.0, 1.85, 5.64, 0.0, 0.882, 2.0, 5.346, 6.69, 3.110}, { 16.40, 0.0, 2.90, 6.235, 0.0, 0.908, 2.0, 3.323, 2.23, 3.368}, { 22.53, 0.0, 2.09, 7.363, 0.0, 0.906, 2.0, 2.029, 0.394, 4.070}, { 32.1, 0.0, 3.77, 7.576, 0.0, 0.941, 2.0, 1.63, 0.198, 4.086}, {110.5, 0.0, 7.90, 8.37, 0.0, 1.287, 2.0, 1.399, 0.0481, 4.260}, {413.0, 0.0, 10.8, 7.99, 0.0, 1.549, 2.0, 1.308, 0.0120, 4.165}, { 7.40, 1.120, 1.890, 0.0964, 0.0250, 2.0, 3.0, 2.431, 0.0142, 2.922}, /* soft-Coulomb interaction */ {18.40, 0.0, 7.501, 0.10185, 0.012827, 2.0, 3.0, 1.511, 0.258, 4.424} },{ /* ferromagnetic */ { 4.66, 0.0, 2.092, 3.735, 0.0, 1.379, 2.0, 23.63, 109.9, 1.837}, /* exponentially screened interaction */ { 9.5, 0.0, 1.85, 5.64, 0.0, 0.882, 2.0, 5.346, 6.69, 3.110}, { 16.40, 0.0, 2.90, 6.235, 0.0, 0.908, 2.0, 3.323, 2.23, 3.368}, { 22.53, 0.0, 2.09, 7.363, 0.0, 0.906, 2.0, 2.029, 0.394, 4.070}, { 32.1, 0.0, 3.77, 7.576, 0.0, 0.941, 2.0, 1.63, 0.198, 4.086}, {110.5, 0.0, 7.90, 8.37, 0.0, 1.287, 2.0, 1.399, 0.0481, 4.260}, {413.0, 0.0, 10.8, 7.99, 0.0, 1.549, 2.0, 1.308, 0.0120, 4.165}, { 7.40, 1.120, 1.890, 0.0964, 0.0250, 2.0, 3.0, 2.431, 0.0142, 2.922}, /* soft-Coulomb interaction */ { 5.24, 0.0, 1.568, 0.12856, 0.003201, 2.0, 3.0, 0.0538, 1.56e-5, 2.958} } }; int ii; FLOAT zk_p, zk_f, dzk_p, dzk_f, d2zk_p, d2zk_f; assert(p->params != NULL); ii = ((lda_c_1d_csc_params *)p->params)->ii; csc_func(&(pp[0][ii]), r, &zk_p, &dzk_p, &d2zk_p); r->zk = zk_p; if(p->nspin == XC_POLARIZED){ csc_func(&(pp[1][ii]), r, &zk_f, &dzk_f, &d2zk_f); r->zk += (zk_f - zk_p)*r->zeta*r->zeta; } if(r->order < 1) return; r->dedrs = dzk_p; if(p->nspin == XC_POLARIZED){ r->dedrs += (dzk_f - dzk_p)*r->zeta*r->zeta; r->dedz = 2.0*(zk_f - zk_p)*r->zeta; }else r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = d2zk_p; if(p->nspin == XC_POLARIZED){ r->d2edrs2 += (d2zk_f - d2zk_p)*r->zeta*r->zeta; r->d2edrsz = 2.0*(dzk_f - dzk_p)*r->zeta; r->d2edz2 = 2.0*(zk_f - zk_p); }else{ r->d2edrsz = 0.0; r->d2edz2 = 0.0; } } #define XC_DIMENSIONS 1 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_1d_csc) = { XC_LDA_C_1D_CSC, XC_CORRELATION, "Casula, Sorella & Senatore", XC_FAMILY_LDA, {&xc_ref_Casula2006_245427, NULL, NULL, NULL, NULL}, XC_FLAGS_1D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_1d_csc_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/gga_k_meyer.c0000664000175000017500000000361012706113517012745 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_MEYER 57 /* Meyer, Wang, and Young */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT y, ll, lambda, dy, dlambda, d2lambda; y = X2S*x/6.0; ll = LOG((1.0 + y)/ABS(1.0 - y)); lambda = 0.5*(1.0 + (1.0 - y*y)*ll/(2.0*y)); *f = 1.0 + lambda*x*x/(8.0*K_FACTOR_C); if(order < 1) return; dy = X2S/6.0; dlambda = dy*(2.0*y - (1.0 + y*y)*ll)/(4.0*y*y); *dfdx = (dlambda*x + 2.0*lambda)*x/(8.0*K_FACTOR_C); if(order < 2) return; d2lambda = dy*dy*(2.0*y/(y*y - 1.0) + ll)/(2.0*y*y*y); *d2fdx2 = (d2lambda*x*x + 4.0*dlambda*x + 2.0*lambda)/(8.0*K_FACTOR_C); } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_meyer) = { XC_GGA_K_MEYER, XC_KINETIC, "Meyer, Wang, and Young", XC_FAMILY_GGA, {&xc_ref_Meyer1976_898, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/mgga_x_2d_prhg07.c0000664000175000017500000001014312706113517013511 00000000000000/* Copyright (C) 2006-2009 J.I.J. Ojajarvi This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_MGGA_X_2D_PRHG07 210 /* Pittalis, Rasanen, Helbig, Gross Exchange Functional */ #define XC_MGGA_X_2D_PRHG07_PRP10 211 /* PRGH07 with PRP10 correction */ /* Standard Newton's method */ static FLOAT prhg_newt(FLOAT c, FLOAT tol, FLOAT * res, int *ierr) { int count; long double y, f, yf; long double ey, fp, step; static int max_iter = 50; *ierr = 1; if(c < -1.0) return 0.0; count = 0; /** We need to calculate y in different ways in different regions because of numerical problems. (y-1)*exp(y) is very nasty at high y and log(y-1)+y is very nasty at low y. **/ if (c < 4.0) { y = 2.0; do { ey = expl(y); yf = (y-1.0)*ey; f = yf - c; fp = ey*y; step = f/fp; y -= fabsl(step) < 1.0 ? step : (step)/fabsl(step); y = fabsl(y); count ++; *res = fabsl(f); } while((*res > tol) && (count < max_iter)); } else { y = 6.0; c = logl(c); do { yf = logl(y-1.0)+y; f = yf - c; fp = 1.0 + 1.0/(-1.0 + y); step = f/fp; y -= fabsl(step) < 1.0 ? step : (step)/fabsl(step); y = fabsl(y); count ++; *res = fabsl(f); } while((*res > tol) && (count < max_iter)); } if(count == max_iter) *ierr=0; return y; } FLOAT XC(mgga_x_2d_prhg_get_y)(FLOAT C) { FLOAT rhs, res, y, tol; int ierr; #ifdef SINGLE_PRECISION tol = 1e-6; #else tol = 5e-12; #endif rhs = C/M_PI; y = prhg_newt(rhs, tol, &res, &ierr); if(ierr == 0){ fprintf(stderr, "Warning: Convergence not reached in PRHG functional\n" "For c = %e (residual = %e)\n", C, res); } return y; } static void func(const XC(func_type) *p, XC(mgga_work_x_t) *r) { FLOAT y; FLOAT v_PRHG, C; assert(p != NULL); C = 0.25*(r->u - 4.0*r->t + 0.5*r->x*r->x); y = XC(mgga_x_2d_prhg_get_y)(C); v_PRHG = M_PI*XC(bessel_I0)(y/2.0); v_PRHG /= X_FACTOR_2D_C; if (p->info->number == XC_MGGA_X_2D_PRHG07) { r->dfdrs = v_PRHG*(1.0 / 3.0); // This factor is here in order to get the correct potential through work_mgga_x.c r->f = v_PRHG / 2.0; }else if (p->info->number == XC_MGGA_X_2D_PRHG07_PRP10) { r->dfdrs = (v_PRHG - ((2.0*M_SQRT2)/(3.0*M_PI))*SQRT(max(2.0*r->t - 0.25*r->x*r->x, 0.0))/X_FACTOR_2D_C)*(1.0 / 3.0); r->f = r->dfdrs * (3.0 / 2.0); } r->dfdrs /= -r->rs; /* due to the definition of dfdrs */ return; } #define XC_DIMENSIONS 2 #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_2d_prhg07) = { XC_MGGA_X_2D_PRHG07, XC_EXCHANGE, "Pittalis-Rasanen-Helbig-Gross 2007", XC_FAMILY_MGGA, {&xc_ref_Pittalis2007_235314, NULL, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_2d_prhg07_prp10) = { XC_MGGA_X_2D_PRHG07_PRP10, XC_EXCHANGE, "PRHG07 with Pittalis-Rasanen-Proetto 2010 correction", XC_FAMILY_MGGA, {&xc_ref_Pittalis2007_235314, &xc_ref_Pittalis2010_115108, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, work_mgga_x, }; libxc-3.0.0/src/hyb_gga_xc_lcy_pbe.c0000664000175000017500000000332412706113517014265 00000000000000/* Copyright (C) 2013 Rolf Wuerdemann, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_LCY_PBE 467 /* PBE with yukawa screening */ void XC(hyb_gga_xc_lcy_pbe_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_SFAT, XC_GGA_C_PBE}; static FLOAT funcs_coef[2]; static FLOAT gamma; gamma = 0.75; /* Use omega for gamma */ funcs_coef[0] = 1.0; funcs_coef[1] = 1.0; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_sfat_set_params)(p->func_aux[0], XC_GGA_X_PBE, gamma); p->cam_omega = gamma; p->cam_alpha = 1.0; p->cam_beta = -1.0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_lcy_pbe) = { XC_HYB_GGA_XC_LCY_PBE, XC_EXCHANGE_CORRELATION, "LCY version of PBE", XC_FAMILY_HYB_GGA, {&xc_ref_Seth2012_901, &xc_ref_Seth2013_2286, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_LCY | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_lcy_pbe_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/gga_x_bpccac.c0000664000175000017500000000542412706113517013061 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_BPCCAC 98 /* BPCCAC (GRAC for the energy) */ static void gga_x_bpccac_init(XC(func_type) *p) { p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE_TCA, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_X_PW91, p->nspin); } void XC(gga_x_bpccac_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT alpha = 1.0, beta = 19.0; FLOAT f1, df1dx, d2f1dx2, d3f1dx3; FLOAT f2, df2dx, d2f2dx2, d3f2dx3; FLOAT aux, den, fab, dfab, d2fab, d3fab; XC(gga_x_pbe_enhance) (p->func_aux[0], order, x, &f1, &df1dx, &d2f1dx2, &d3f1dx3); XC(gga_x_pw91_enhance)(p->func_aux[1], order, x, &f2, &df2dx, &d2f2dx2, &d3f2dx3); aux = EXP(-(alpha*(x - beta))); den = 1.0 + aux; fab = 1.0/den; *f = (1.0 - fab)*f1 + fab*f2; if(order < 1) return; dfab = alpha*aux/(den*den); *dfdx = dfab*(f2 - f1) + (1.0 - fab)*df1dx + fab*df2dx; if(order < 2) return; d2fab = -alpha*alpha*aux*(1.0 - aux)/(den*den*den); *d2fdx2 = d2fab*(f2 - f1) + 2.0*dfab*(df2dx - df1dx) + (1.0 - fab)*d2f1dx2 + fab*d2f2dx2; if(order < 3) return; d3fab = alpha*alpha*alpha*aux*(1.0 - 4.0*aux + aux*aux)/(den*den*den*den); *d3fdx3 = d3fab*(f2 - f1) + 3.0*dfab*(df2dx - df1dx) + 3.0*dfab*(d2f2dx2 - d2f1dx2) + (1.0 - fab)*d3f1dx3 + fab*d3f2dx3; } #define func XC(gga_x_bpccac_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_bpccac) = { XC_GGA_X_BPCCAC, XC_EXCHANGE, "BPCCAC (GRAC for the energy)", XC_FAMILY_GGA, {&xc_ref_Bremond2012_1184, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_bpccac_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/mgga_x_scan.c0000664000175000017500000001376512706113517012756 00000000000000/* Copyright (C) 2016 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_SCAN 263 /* SCAN exchange of Sun, Ruzsinszky, and Perdew */ #define XC_HYB_MGGA_X_SCAN0 264 /* SCAN hybrid */ /* Constants */ static const FLOAT a1=4.9479; static const FLOAT c1x=0.667; static const FLOAT c2x=0.8; static const FLOAT dx=1.24; static const FLOAT mu=10.0/81.0; static const FLOAT b2=0.1208304597359457; /* SQRT(5913.0/405000.0) */ static const FLOAT b1=0.1566320774354852; /* (511.0/13500.0)/(2*b2) */ static const FLOAT b3=0.5; static const FLOAT k1=0.065; static const FLOAT b4=0.1218315102059958; /* mu^2/k1 - 1606.0/18225.0 - b1^2 */ static const FLOAT h0x=1.174; static void func_gx(int order, FLOAT s, FLOAT *g, FLOAT *dgds) { FLOAT smh, smhps, expn; /* Special handling for small values of s */ const FLOAT thr=a1*a1/(LOG(FLOAT_EPSILON)*LOG(FLOAT_EPSILON)); if(s < thr) { smh=0.0; smhps=0.0; expn=0.0; } else { smh=1.0/SQRT(s); smhps=smh/s; expn=EXP(-a1*smh); } *g = 1.0 - expn; if(order < 1) return; *dgds = - 0.5 * a1 * expn * smhps; } FLOAT XC(mgga_x_scan_exp1)(FLOAT c1x, FLOAT a) { /* Calculate exp( - c1x a / (1-a) ) \theta(1-a). Truncate for values of alpha close to 1 for which the exponential kills of the term */ const FLOAT logeps=LOG(FLOAT_EPSILON); const FLOAT thr=-logeps/(c1x-logeps); /* Step function implemented here */ if(a >= 1.0) return 0.0; else if(a >= thr) /* Approaching from the left */ return 0.0; else return EXP(-c1x*a/(1.0-a)); } FLOAT XC(mgga_x_scan_exp2)(FLOAT c2x, FLOAT a) { /* Calculate exp( - c2x / (1-a) ) \theta(a-1). Truncate for values of alpha close to 1 for which the exponential kills of the term */ const FLOAT logeps=LOG(FLOAT_EPSILON); const FLOAT thr=1.0-c2x/logeps; /* Step function implemented here */ if(a <= 1.0) return 0.0; else if(a <= thr) /* Approaching from the right */ return 0.0; else return EXP(c2x/(1.0-a)); } static void func_fx(int order, FLOAT a, FLOAT *f, FLOAT *dfda) { FLOAT c1exp=0.0, c2exp=0.0; FLOAT ooma=1.0/(1.0-a); c1exp=XC(mgga_x_scan_exp1)(c1x,a); c2exp=XC(mgga_x_scan_exp2)(c2x,a); *f = c1exp - dx*c2exp; if(order < 1) return; *dfda = -(c1x*c1exp + dx*c2x*c2exp)*ooma*ooma; } static void func_x(int order, FLOAT s, FLOAT a, FLOAT *x, FLOAT *dxds, FLOAT *dxda) { /* Write in terms of variables */ FLOAT p=s*s; FLOAT beta=1.0-a; /* Helpers */ FLOAT expb4=EXP(-b4*p/mu); FLOAT expb3=EXP(-b3*beta*beta); /* Second term in the bracket */ FLOAT sterm=b1*p + b2*beta*expb3; *x = mu*p + b4*p*p*expb4 + sterm*sterm; if(order < 1) return; *dxds = 2.0*s*(mu + b4*p*(2.0 - b4*p/mu)*expb4 + 2*b1*(b1*p + b2*beta*expb3)); *dxda = -2.0*( b1*p + b2*beta*expb3 ) * b2 * expb3 * (1.0 - 2.0*b3*beta*beta); } static void func_h1x(int order, FLOAT x, FLOAT *h, FLOAT *dhdx) { FLOAT k1ok1px=k1/(k1+x); *h = 1.0 + k1*(1.0 - k1ok1px); if(order < 1) return; *dhdx = k1ok1px*k1ok1px; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { /* s variable and alpha */ FLOAT s, a; /* Derivatives of alpha in terms of libxc variables */ FLOAT dadx, dadt; /* x is an internal variable in libxc which differs from the x used in the functional. For clarity, denote x of the functional with y. y and its derivatives */ FLOAT y, dyds, dyda; /* h1x(y) and its derivative */ FLOAT h1x, dh1xdy; /* f_x(alpha) */ FLOAT fx, dfxda; /* g_x(s) */ FLOAT gx, dgxds; /* Derivatives of full functional */ FLOAT dFds, dFda; s = X2S*r->x; a = (r->t - r->x*r->x/8.0)/K_FACTOR_C; /* Calculate functions */ func_fx(r->order, a, &fx, &dfxda); func_gx(r->order, s, &gx, &dgxds); func_x(r->order, s, a, &y, &dyds, &dyda); func_h1x(r->order, y, &h1x, &dh1xdy); /* Functional value is */ r->f = (h1x + fx*(h0x-h1x))*gx; if(r->order < 1) return; dFds = (1.0 - fx)*gx*dh1xdy*dyds + (h1x + fx*(h0x-h1x))*dgxds; dFda = ((1.0 - fx)*dh1xdy*dyda + dfxda*(h0x-h1x))*gx; dadx = -2.0*r->x/(8.0*K_FACTOR_C); dadt = 1.0/K_FACTOR_C; r->dfdx = dFda*dadx + dFds*X2S; r->dfdt = dFda*dadt; r->dfdu = 0.0; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_scan) = { XC_MGGA_X_SCAN, XC_EXCHANGE, "SCAN exchange of Sun, Ruzsinszky, and Perdew", XC_FAMILY_MGGA, {&xc_ref_Sun2015_036402, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_x, }; static void hyb_mgga_x_scan0_init(XC(func_type) *p) { static int funcs_id [1] = {XC_MGGA_X_SCAN}; static FLOAT funcs_coef[1] = {1.0 - 0.25}; XC(mix_init)(p, 1, funcs_id, funcs_coef); p->cam_alpha = 0.25; } void XC(hyb_mgga_x_scan0_set_params)(XC(func_type) *p, FLOAT alpha) { assert(alpha>=0 && alpha<=1.0); p->cam_alpha = alpha; p->mix_coef[0] = 1.0 - alpha; } const XC(func_info_type) XC(func_info_hyb_mgga_x_scan0) = { XC_HYB_MGGA_X_SCAN0, XC_EXCHANGE, "SCAN hybrid (SCAN0)", XC_FAMILY_HYB_MGGA, {&xc_ref_Hui2016_044114, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_mgga_x_scan0_init, NULL, NULL, NULL, NULL /* this is taken care by the generic routine */ }; libxc-3.0.0/src/gga_c_wl.c0000664000175000017500000000551112706113517012240 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_WL 147 /* Wilson & Levy */ static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT a=-0.74860, b=0.06001, c=3.60073, d=0.90000; FLOAT aux, num, den; if(1.0 - ABS(r->zeta) >= p->info->min_zeta){ aux = SQRT(1.0 - r->zeta*r->zeta); num = a + b*r->xt; den = c + d*(r->xs[0] + r->xs[1]) + r->rs; r->f = aux * num/den; }else r->f = 0.0; if(r->order < 1) return; if(1.0 - ABS(r->zeta) >= p->info->min_zeta){ r->dfdrs = -r->f/den; r->dfdz = -r->zeta/aux * num/den; r->dfdxt = b*aux/den; r->dfdxs[0] = -d*r->f/den; r->dfdxs[1] = r->dfdxs[0]; }else{ r->dfdrs = r->dfdz = r->dfdxt = 0.0; r->dfdxs[0] = r->dfdxs[1] = 0.0; } if(r->order < 2) return; if(1.0 - ABS(r->zeta) >= p->info->min_zeta){ r->d2fdrs2 = -2.0*(r->dfdrs)/den; r->d2fdrsz = r->zeta/aux * num/(den*den); r->d2fdrsxt = -b*aux/(den*den); r->d2fdrsxs[0] = -2.0*d*(r->dfdrs)/den; r->d2fdrsxs[1] = r->d2fdrsxs[0]; r->d2fdz2 = -num/(den*aux*aux*aux); r->d2fdzxt = -r->zeta/aux * b/den; r->d2fdzxs[0] = r->zeta/aux * d*num/(den*den); r->d2fdzxs[1] = r->d2fdzxs[0]; r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = -b*d*aux/(den*den); r->d2fdxtxs[1] = r->d2fdxtxs[0]; r->d2fdxs2[0] = -2.0*d*r->dfdxs[0]/den; r->d2fdxs2[1] = r->d2fdxs2[0]; r->d2fdxs2[2] = r->d2fdxs2[0]; }else{ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = 0.0; r->d2fdxt2 = r->d2fdxtxs[0] = r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_wl) = { XC_GGA_C_WL, XC_CORRELATION, "Wilson & Levy", XC_FAMILY_GGA, {&xc_ref_Wilson1990_12930, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/mgga_x_mk00.c0000664000175000017500000000540512706113517012571 00000000000000/* Copyright (C) 2006-2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /* Local tau approximation */ #define XC_MGGA_X_MK00 230 /* Exchange for accurate virtual orbital energies */ #define XC_MGGA_X_MK00B 243 /* Exchange for accurate virtual orbital energies (v. B) */ static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT cnst, den, den2, den3; cnst = 3.0*M_PI/X_FACTOR_C; den = 2.0*r->t - r->u/4.0; if(ABS(den) < pt->info->min_tau){ r->f = 0.0; if(r->order >= 1) r->dfdt = r->dfdu = 0.0; if(r->order >= 2) r->d2fdt2 = r->d2fdtu = r->d2fdu2 = 0.0; return; } r->f = cnst/den; if(r->order < 1) return; den2 = den*den; r->dfdx = 0.0; r->dfdt = -2.0*cnst/den2; r->dfdu = cnst/(4.0*den2); if(r->order < 2) return; den3 = den2*den; r->d2fdx2 = 0.0; r->d2fdxt = 0.0; r->d2fdxu = 0.0; r->d2fdt2 = 8.0*cnst/den3; r->d2fdtu = -cnst/den3; r->d2fdu2 = cnst/(8.0*den3); } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_mk00) = { XC_MGGA_X_MK00, XC_EXCHANGE, "Exchange for accurate virtual orbital energies", XC_FAMILY_MGGA, {&xc_ref_Manby2000_7002, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; static void mgga_x_mk00b_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_MGGA_X_MK00}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_b88_set_params)(p->func_aux[0], 0.0016, 6.0); } const XC(func_info_type) XC(func_info_mgga_x_mk00b) = { XC_MGGA_X_MK00B, XC_EXCHANGE, "Exchange for accurate virtual orbital energies (v. B)", XC_FAMILY_MGGA, {&xc_ref_Manby2000_7002, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_mk00b_init, NULL, NULL, NULL, NULL, }; libxc-3.0.0/src/mgga_c_cs.c0000664000175000017500000000701312706113517012377 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_CS 72 /* Colle and Salvetti */ /* [1] Eq. (15) in http://dx.doi.org/10.1103/PhysRevB.37.785 [2] CS2 in http://www.molpro.net/info/2012.1/doc/manual/node192.html there is a gamma(r) in [1] absent in [2]. This should be irrelevant for spin unpolarized. In any case, it seems that even in that case, libxc does not give the same as molpro, but I am unable to understand why... */ static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static FLOAT a = -0.04918, b = 0.132, c = 0.2533/RS_FACTOR, d = 0.349/RS_FACTOR; FLOAT cnst_283, opz, omz, opz2, omz2, opz13, omz13, opz23, omz23; FLOAT ta, tb, tw, aux, gamma, ff, num, den; FLOAT dgamma, dtwdz, dtwdxt, dtwdus0, dtwdus1, dauxdrs; FLOAT dnumdrs, dnumdz, dnumdxt, dnumdts0, dnumdts1, dnumdus0, dnumdus1, ddendrs; cnst_283 = 1.0/(4.0*M_CBRT2*M_CBRT2); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz2 = opz*opz; omz2 = omz*omz; opz13 = CBRT(opz); opz23 = opz13*opz13; omz13 = CBRT(omz); omz23 = omz13*omz13; ta = r->ts[0] - r->us[0]/8.0; tb = r->ts[1] - r->us[1]/8.0; tw = r->xt*r->xt/8.0 - cnst_283*(r->us[0]*opz*opz23 + r->us[1]*omz*omz23)/4.0; aux = EXP(-c*r->rs); gamma = 1.0 - r->zeta*r->zeta; ff = cnst_283*(opz2*opz23*ta + omz2*omz23*tb) - tw; num = (1.0 + 2.0*b*ff*aux)*gamma; den = 1.0 + d*r->rs; r->f = a*num/den; if(r->order < 1) return; dtwdz = -cnst_283*(5.0/3.0)*(r->us[0]*opz23 - r->us[1]*omz23)/4.0; dtwdxt = r->xt/4.0; dtwdus0 = -cnst_283*opz*opz23/4.0; dtwdus1 = -cnst_283*omz*omz23/4.0; dauxdrs = -c*aux; dgamma = -2.0*r->zeta; dnumdrs = 2.0*b*ff*dauxdrs*gamma; dnumdz = 2.0*b*(cnst_283*(8.0/3.0)*(opz*opz23*ta - omz*omz23*tb) - dtwdz)*aux*gamma + (1.0 + 2.0*b*ff*aux)*dgamma; dnumdxt = -2.0*b*dtwdxt*aux*gamma; dnumdts0 = 2.0*b*cnst_283*opz2*opz23*aux*gamma; dnumdts1 = 2.0*b*cnst_283*omz2*omz23*aux*gamma; dnumdus0 = 2.0*b*(-cnst_283*opz2*opz23/8.0 - dtwdus0)*aux*gamma; dnumdus1 = 2.0*b*(-cnst_283*omz2*omz23/8.0 - dtwdus1)*aux*gamma; ddendrs = d; r->dfdrs = a*(dnumdrs*den - num*ddendrs)/(den*den); r->dfdz = a*dnumdz/den; r->dfdxt = a*dnumdxt/den; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; r->dfdts[0] = a*dnumdts0/den; r->dfdts[1] = a*dnumdts1/den; r->dfdus[0] = a*dnumdus0/den; r->dfdus[1] = a*dnumdus1/den; if(r->order < 2) return; } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_c_cs) = { XC_MGGA_C_CS, XC_CORRELATION, "Colle and Salvetti", XC_FAMILY_MGGA, {&xc_ref_Colle1975_329, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/gga_x_htbs.c0000664000175000017500000000710012706113517012577 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_HTBS 191 /* Haas, Tran, Blaha, and Schwarz */ /* The equations to solve in order to obtain the coeficients cc are G(s1) = 0 G(s2) = 1 G'(s1) = 0 G'(s2) = 0 G''(s1) = 0 G''(s2) = 0 */ static FLOAT s1 = 0.6, s2 = 2.6; static FLOAT cc[6]; static void gga_x_htbs_init(XC(func_type) *p) { FLOAT s12, s22, s1_s2, aux; p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_RPBE, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_X_WC, p->nspin); s12 = s1*s1; s22 = s2*s2; s1_s2 = s1 - s2; aux = s1_s2*s1_s2; aux = 1.0/(aux*aux*s1_s2); cc[0] = aux*s12*s1*(s12 - 5.0*s1*s2 + 10*s22); cc[1] = -aux*30.0*s12*s22; cc[2] = aux*30*s1*s2*(s1 + s2); cc[3] = -aux*10*(s12 + 4.0*s1*s2 + s22); cc[4] = aux*15.0*(s1 + s2); cc[5] = -aux*6.0; } void XC(gga_x_htbs_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT s, g, dg, d2g, d3g, a, da, d2a, d3a, b, db, d2b, d3b; s = X2S*x; if(s > s1) XC(gga_x_rpbe_enhance)(p->func_aux[0], order, x, &a, &da, &d2a, &d3a); if(s < s2) XC(gga_x_wc_enhance) (p->func_aux[1], order, x, &b, &db, &d2b, &d3b); if(s < s1) *f = b; else if(s > s2) *f = a; else{ g = cc[0] + s*(cc[1] + s*(cc[2] + s*(cc[3] + s*(cc[4] + s*cc[5])))); *f = g*a + (1.0 - g)*b; } if(order < 1) return; if(s < s1) *dfdx = db; else if(s > s2) *dfdx = da; else{ dg = cc[1] + s*(2.0*cc[2] + s*(3.0*cc[3] + s*(4.0*cc[4] + s*5.0*cc[5]))); dg *= X2S; *dfdx = dg*(a - b) + g*(da - db) + db; } if(order < 2) return; if(s < s1) *d2fdx2 = d2b; else if(s > s2) *d2fdx2 = d2a; else{ d2g = 2.0*cc[2] + s*(6.0*cc[3] + s*(12.0*cc[4] + s*20.0*cc[5])); d2g *= X2S*X2S; *d2fdx2 = d2g*(a - b) + 2.0*dg*(da - db) + g*(d2a - d2b) + d2b; } if(order < 3) return; if(s < s1) *d3fdx3 = d3b; else if(s > s2) *d3fdx3 = d3a; else{ d3g = 6.0*cc[3] + s*(24.0*cc[4] + s*60.0*cc[5]); d3g *= X2S*X2S*X2S; *d3fdx3 = d3g*(a - b) + 3.0*d2g*(da - db) + 3.0*dg*(d2a - d2b) + g*(d3a - d3b) + d3b; } } #define func XC(gga_x_htbs_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_htbs) = { XC_GGA_X_HTBS, XC_EXCHANGE, "Haas, Tran, Blaha, and Schwarz", XC_FAMILY_GGA, {&xc_ref_Haas2011_205117, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_htbs_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/lda.c0000664000175000017500000001342412706113517011240 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #include "funcs_lda.c" /* initialization */ int XC(lda_init)(XC(func_type) *func, const XC(func_info_type) *info, int nspin) { assert(func != NULL); /* initialize structure */ func->info = info; func->nspin = nspin; func->params = NULL; func->func = 0; /* initialize spin counters */ func->n_rho = func->n_vrho = func->nspin; func->n_zk = 1; if(func->nspin == XC_UNPOLARIZED){ func->n_v2rho2 = func->n_v3rho3 = 1; }else{ func->n_v2rho2 = 3; func->n_v3rho3 = 4; } /* see if we need to initialize the functional */ if(func->info->init != NULL) func->info->init(func); return 0; } /* termination */ void XC(lda_end)(XC(func_type) *func) { assert(func != NULL); if(func->info->end != NULL) func->info->end(func); /* deallocate any used parameter */ if(func->params != NULL){ free(func->params); func->params = NULL; } } /* get the lda functional */ void XC(lda)(const XC(func_type) *func, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3) { assert(func != NULL); /* sanity check */ if(zk != NULL && !(func->info->flags & XC_FLAGS_HAVE_EXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of Exc\n", func->info->name); exit(1); } if(vrho != NULL && !(func->info->flags & XC_FLAGS_HAVE_VXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of vxc\n", func->info->name); exit(1); } if(v2rho2 != NULL && !(func->info->flags & XC_FLAGS_HAVE_FXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of fxc\n", func->info->name); exit(1); } if(v3rho3 != NULL && !(func->info->flags & XC_FLAGS_HAVE_KXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of kxc\n", func->info->name); exit(1); } /* initialize output */ if(zk != NULL) memset(zk, 0, np*sizeof(FLOAT)*func->n_zk); if(vrho != NULL) memset(vrho, 0, np*sizeof(FLOAT)*func->n_vrho); if(v2rho2 != NULL) memset(v2rho2, 0, np*sizeof(FLOAT)*func->n_v2rho2); if(v3rho3 != NULL) memset(v3rho3, 0, np*sizeof(FLOAT)*func->n_v3rho3); assert(func->info!=NULL && func->info->lda!=NULL); /* call the LDA routines */ func->info->lda(func, np, rho, zk, vrho, v2rho2, v3rho3); } /* specializations */ inline void XC(lda_exc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk) { XC(lda)(p, np, rho, zk, NULL, NULL, NULL); } inline void XC(lda_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho) { XC(lda)(p, np, rho, zk, vrho, NULL, NULL); } inline void XC(lda_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *vrho) { XC(lda)(p, np, rho, NULL, vrho, NULL, NULL); } inline void XC(lda_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v2rho2) { XC(lda)(p, np, rho, NULL, NULL, v2rho2, NULL); } inline void XC(lda_kxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v3rho3) { XC(lda)(p, np, rho, NULL, NULL, NULL, v3rho3); } #ifdef SINGLE_PRECISION # define DELTA_RHO 1e-4 #else # define DELTA_RHO 1e-6 #endif /* get the xc kernel through finite differences */ void XC(lda_fxc_fd)(const XC(func_type) *func, int np, const FLOAT *rho, FLOAT *v2rho2) { int i, ip; assert(func != NULL); for(ip=0; ipnspin; i++){ FLOAT rho2[2], vc1[2], vc2[2]; int j, js; j = (i+1) % 2; js = (i==0) ? 0 : 2; rho2[i] = rho[i] + DELTA_RHO; rho2[j] = (func->nspin == XC_POLARIZED) ? rho[j] : 0.0; XC(lda_vxc)(func, 1, rho2, vc1); if(rho[i]<2.0*DELTA_RHO){ /* we have to use a forward difference */ XC(lda_vxc)(func, 1, rho, vc2); v2rho2[js] = (vc1[i] - vc2[i])/(DELTA_RHO); if(func->nspin == XC_POLARIZED && i==0) v2rho2[1] = (vc1[j] - vc2[j])/(DELTA_RHO); }else{ /* centered difference (more precise) */ rho2[i] = rho[i] - DELTA_RHO; XC(lda_vxc)(func, 1, rho2, vc2); v2rho2[js] = (vc1[i] - vc2[i])/(2.0*DELTA_RHO); if(func->nspin == XC_POLARIZED && i==0) v2rho2[1] = (vc1[j] - vc2[j])/(2.0*DELTA_RHO); } } rho += func->n_rho; v2rho2 += func->n_v2rho2; } /* for(ip) */ } void XC(lda_kxc_fd)(const XC(func_type) *func, int np, const FLOAT *rho, FLOAT *v3rho3) { /* Kxc, this is a third order tensor with respect to the densities */ int ip, i, j, n; assert(func != NULL); for(ip=0; ipnspin; i++){ FLOAT rho2[2], vc1[2], vc2[2], vc3[2]; for(n=0; nnspin; n++) rho2[n] = rho[n]; XC(lda_vxc)(func, 1, rho, vc2); rho2[i] += DELTA_RHO; XC(lda_vxc)(func, 1, rho2, vc1); rho2[i] -= 2.0*DELTA_RHO; XC(lda_vxc)(func, 1, rho2, vc3); for(j=0; jnspin; j++) v3rho3[i*func->nspin + j] = (vc1[j] - 2.0*vc2[j] + vc3[j])/(DELTA_RHO*DELTA_RHO); } rho += func->n_rho; v3rho3 += func->n_v3rho3; } /* for(ip) */ } libxc-3.0.0/src/mgga_x_gvt4.c0000664000175000017500000000467512706113517012716 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_GVT4 204 /* GVT4 from Van Voorhis and Scuseria */ /* calculate h and h derivatives with respect to rho, grho and tau: Equation (5) */ void XC(mgga_x_gvt4_func)(int order, FLOAT x, FLOAT z, FLOAT alpha, const FLOAT *d, FLOAT *h, FLOAT *dhdx, FLOAT *dhdz) { FLOAT gam, gam2, x2, dhdgam; FLOAT n1, n2, n3; x2 = x*x; gam = 1.0 + alpha*(x2 + z); gam2 = gam*gam; n1 = d[0]; n2 = d[1]*x2 + d[2]*z; n3 = d[3]*x2*x2 + d[4]*x2*z + d[5]*z*z; *h = n1/gam + n2/gam2 + n3/(gam*gam2); if(order < 1) return; dhdgam = -n1/gam2 - 2.0*n2/(gam*gam2) - 3.0*n3/(gam2*gam2); *dhdx = 2.0*d[1]*x/gam2 + (4.0*d[3]*x*x2 + 2.0*d[4]*x*z)/(gam*gam2) + dhdgam*(2.0*alpha*x); *dhdz = d[2]/gam2 + (d[4]*x2 + 2.0*d[5]*z)/(gam*gam2) + dhdgam*alpha; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { static const FLOAT abcd[6] = {-9.800683e-01, -3.556788e-03, 6.250326e-03, -2.354518e-05, -1.282732e-04, 3.574822e-04}; static const FLOAT alpha = 0.00186726; XC(mgga_x_gvt4_func)(r->order, r->x, 2.0*(r->t - K_FACTOR_C), alpha, abcd, &r->f, &r->dfdx, &r->dfdt); r->f /= -X_FACTOR_C; if(r->order < 1) return; r->dfdx /= -X_FACTOR_C; r->dfdt /= -X_FACTOR_C/2.0; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_gvt4) = { XC_MGGA_X_GVT4, XC_EXCHANGE, "GVT4 (X part of VSXC)", XC_FAMILY_MGGA, {&xc_ref_VanVoorhis1998_400, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-3.0.0/src/gga_c_p86.c0000664000175000017500000001202012706113517012224 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Implements Perdew 86 Generalized Gradient Approximation correlation functional. ************************************************************************/ #define XC_GGA_C_P86 132 /* Perdew 86 */ static void gga_c_p86_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PZ, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static const FLOAT alpha = 0.023266, beta = 7.389e-6, gamma = 8.723, delta = 0.472; static const FLOAT aa = 0.001667, bb = 0.002568; static const FLOAT ftilde = 1.745*0.11; FLOAT rsconv, x1, dx1drs, dx1dxt, d2x1drs2, d2x1drsxt; FLOAT f1, f2, H, df1, df2, dHdx1, dHdrs, d2f1, d2f2, d2Hdrs2, d2Hdx12, d2Hdrsx1; FLOAT DD, dDDdzeta, d2DDdzeta2, CC, CCinf, dCCdrs, d2CCdrs2; FLOAT Phi, dPhidx1, dPhidrs, d2Phidrs2, d2Phidrsx1; XC(lda_work_t) pw; rsconv = POW(4.0*M_PI/3.0, 1.0/6.0); pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pz_func)(p->func_aux[0], &pw); /* Equation [1].(4) */ DD = SQRT(POW(1.0 + r->zeta, 5.0/3.0) + POW(1.0 - r->zeta, 5.0/3.0))/M_SQRT2; /* Equation [1].(6) */ f1 = bb + alpha*r->rs + beta*pw.rs[2]; f2 = 1.0 + gamma*r->rs + delta*pw.rs[2] + 1.0e4*beta*r->rs*pw.rs[2]; CC = aa + f1/f2; CCinf = aa + bb; /* Equation [1].(9) */ x1 = r->xt/(rsconv*pw.rs[0]); Phi = ftilde*(CCinf/CC)*x1; /* Equation [1].(8) */ H = x1*x1*EXP(-Phi)*CC/DD; r->f = pw.zk + H; if(r->order < 1) return; dDDdzeta = 5.0/(3.0*4.0*DD)*(POW(1.0 + r->zeta, 2.0/3.0) - POW(1.0 - r->zeta, 2.0/3.0)); df1 = alpha + 2.0*beta*r->rs; df2 = gamma + 2.0*delta*r->rs + 3.0e4*beta*pw.rs[2]; dCCdrs = (df1*f2 - f1*df2)/(f2*f2); dx1drs = -r->xt/(2.0*rsconv*r->rs*pw.rs[0]); dx1dxt = 1.0/(rsconv*pw.rs[0]); dPhidx1 = ftilde*(CCinf/CC); dPhidrs = -dCCdrs*Phi/CC; dHdx1 = x1*EXP(-Phi)*CC/DD*(2.0 - x1*dPhidx1); dHdrs = x1*x1*EXP(-Phi)/DD*(dCCdrs - dPhidrs*CC); r->dfdrs = pw.dedrs + dHdrs + dHdx1*dx1drs; r->dfdz = pw.dedz - H*dDDdzeta/DD; r->dfdxt = dHdx1*dx1dxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2DDdzeta2 = 0.0; if(r->zeta < 1.0) d2DDdzeta2 += POW(1.0 - r->zeta, -1.0/3.0); if(r->zeta > -1.0) d2DDdzeta2 += POW(1.0 + r->zeta, -1.0/3.0); d2DDdzeta2 = -dDDdzeta*dDDdzeta/DD + 10.0/(36.0*DD)*d2DDdzeta2; d2f1 = 2.0*beta; d2f2 = 2.0*delta + 6.0e4*beta*r->rs; d2CCdrs2 = (f2*(d2f1*f2 - f1*d2f2) - 2.0*df2*(df1*f2 - f1*df2))/(f2*f2*f2); d2Phidrs2 = -(d2CCdrs2*Phi + dCCdrs*dPhidrs - dCCdrs*dCCdrs*Phi/CC)/CC; d2Phidrsx1 = -dCCdrs*dPhidx1/CC; d2x1drs2 = 3.0*r->xt/(4.0*rsconv*pw.rs[2]*pw.rs[0]); d2x1drsxt = -1.0/(2.0*rsconv*r->rs*pw.rs[0]); d2Hdx12 = EXP(-Phi)*CC/DD*(2.0 + x1*dPhidx1*(x1*dPhidx1 - 4.0)); d2Hdrs2 = x1*x1*EXP(-Phi)/DD*(d2CCdrs2 - d2Phidrs2*CC - dPhidrs*(2.0*dCCdrs - dPhidrs*CC)); d2Hdrsx1 = x1*EXP(-Phi)/DD*((dCCdrs - CC*dPhidrs)*(2.0 - x1*dPhidx1) - CC*x1*d2Phidrsx1); r->d2fdrs2 = pw.d2edrs2 + d2Hdrs2 + 2.0*d2Hdrsx1*dx1drs + d2Hdx12*dx1drs*dx1drs + dHdx1*d2x1drs2; r->d2fdrsz = pw.d2edrsz - (dHdrs + dHdx1*dx1drs)*dDDdzeta/DD; r->d2fdrsxt = d2Hdrsx1*dx1dxt + d2Hdx12*dx1drs*dx1dxt + dHdx1*d2x1drsxt; r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = pw.d2edz2 - H*(d2DDdzeta2*DD - 2.0*dDDdzeta*dDDdzeta)/(DD*DD); r->d2fdzxt = -dHdx1*dx1dxt*dDDdzeta/DD; r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = d2Hdx12*dx1dxt*dx1dxt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_p86) = { XC_GGA_C_P86, XC_CORRELATION, "Perdew 86", XC_FAMILY_GGA, {&xc_ref_Perdew1986_8822, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_p86_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/gga_x_lv_rpw86.c0000664000175000017500000000606212706113517013334 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_LV_RPW86 58 /* Berland and Hyldgaard */ static void gga_x_lv_rpw86_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_RPW86, p->nspin); } void XC(gga_x_lv_rpw86_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { const FLOAT alpha=0.02178, beta=1.15, muLV=0.8491/9.0; FLOAT ss, ss2, ss4, ss6, a, da, d2a, d3a; FLOAT num1, den1, num2, den2; FLOAT dnum1, dden1, dnum2, d2num1, d2den1, d2num2, d3den1, d3num2; ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; ss6 = ss2*ss4; XC(gga_x_pw86_enhance)(p->func_aux[0], order, x, &a, &da, &d2a, &d3a); num1 = 1.0 + muLV*ss2; den1 = 1.0 + alpha*ss6; num2 = alpha*ss6*a; den2 = beta + alpha*ss6; *f = num1/den1 + num2/den2; if(order < 1) return; da /= X2S; dnum1 = 2.0*muLV*ss; dden1 = 6.0*alpha*ss*ss4; dnum2 = alpha*ss*ss4*(6.0*a + ss*da); *dfdx = DFRACTION(num1, dnum1, den1, dden1) + DFRACTION(num2, dnum2, den2, dden1); *dfdx *= X2S; if(order < 2) return; d2a /= X2S*X2S; d2num1 = 2.0*muLV; d2den1 = 6.0*5.0*alpha*ss4; d2num2 = alpha*ss4*(30.0*a + ss*(12.0*da + ss*d2a)); *d2fdx2 = D2FRACTION(num1, dnum1, d2num1, den1, dden1, d2den1) + D2FRACTION(num2, dnum2, d2num2, den2, dden1, d2den1); *d2fdx2 *= X2S*X2S; if(order < 2) return; d3a /= X2S*X2S*X2S; d3den1 = 6.0*5.0*4.0*alpha*ss*ss2; d3num2 = alpha*ss*ss2*(120.0*a + ss*(90.0*da + ss*(18.0*d2a + ss*d3a))); *d3fdx3 = D3FRACTION(num1, dnum1, d2num1, 0.0, den1, dden1, d2den1, d3den1) + D3FRACTION(num2, dnum2, d2num2, d3num2, den2, dden1, d2den1, d3den1); *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_lv_rpw86_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_lv_rpw86) = { XC_GGA_X_LV_RPW86, XC_EXCHANGE, "Berland and Hyldgaard", XC_FAMILY_GGA, {&xc_ref_Berland2014_035412, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_lv_rpw86_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/lda_c_pw.c0000664000175000017500000002222112706113517012243 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Correlation energy per-particle and potential of a HEG as parameterized by J.P. Perdew & Y. Wang Ortiz & Ballone Note that the PW modified corresponds to the version of PW used in the original PBE routine. This amounts to adding some more digits in some of the constants of PW. ************************************************************************/ #define XC_LDA_C_PW 12 /* Perdew & Wang */ #define XC_LDA_C_PW_MOD 13 /* Perdew & Wang (Modified) */ #define XC_LDA_C_OB_PW 14 /* Ortiz & Ballone (PW) */ #define XC_LDA_C_PW_RPA 25 /* Perdew & Wang fit of the RPA */ static void lda_c_pw_init(XC(func_type) *p) { switch(p->info->number){ case XC_LDA_C_PW: p->func = 0; break; case XC_LDA_C_PW_MOD: p->func = 1; break; case XC_LDA_C_OB_PW: p->func = 2; break; case XC_LDA_C_PW_RPA: p->func = 3; break; default: fprintf(stderr, "Internal error in lda_c_pw\n"); exit(1); } } /* Function g defined by Eq. 10 of the original paper, and its derivative with respect to rs, Eq. A5 */ static void g(int func, int order, int k, FLOAT *rs, FLOAT *f, FLOAT *dfdrs, FLOAT *d2fdrs2, FLOAT *d3fdrs3) { static FLOAT pp[4][3] = { {1.0, 1.0, 1.0}, /* PW */ {1.0, 1.0, 1.0}, /* PW (modified) */ {1.0, 1.0, 1.0}, /* OB */ {0.75, 0.75, 1.0} /* PW_RPA */ }; static FLOAT a[4][3] = { {0.031091, 0.015545, 0.016887}, /* PW */ {0.0310907, 0.01554535, 0.0168869}, /* PW (modified) */ {0.031091, 0.015545, 0.016887}, /* OB */ {0.031091, 0.015545, 0.016887} /* PW_RPA */ }; static FLOAT alpha[4][3] = { {0.21370, 0.20548, 0.11125}, /* PW */ {0.21370, 0.20548, 0.11125}, /* PW (modified) */ {0.026481, 0.022465, 0.11125}, /* OB */ {0.082477, 0.035374, 0.028829} /* PW_RPA */ }; static FLOAT beta[4][3][4] = { { { 7.5957, 3.5876, 1.6382, 0.49294}, /* PW */ {14.1189, 6.1977, 3.3662, 0.62517}, {10.357, 3.6231, 0.88026, 0.49671} },{ { 7.5957, 3.5876, 1.6382, 0.49294}, /* PW (modified) */ {14.1189, 6.1977, 3.3662, 0.62517}, {10.357, 3.6231, 0.88026, 0.49671} },{ { 7.5957, 3.5876, -0.46647, 0.13354}, /* OB */ {14.1189, 6.1977, -0.56043, 0.11313}, {10.357, 3.6231, 0.88026, 0.49671} },{ { 5.1486, 1.6483, 0.23647, 0.20614}, /* PW_RPA */ { 6.4869, 1.3083, 0.15180, 0.082349}, {10.357, 3.6231, 0.47990, 0.12279}, }}; FLOAT q0, dq0, q1, dq1, q2, d2q1, d3q1, aux1; q0 = -2.0*a[func][k]*(1.0 + alpha[func][k]*rs[1]); q1 = 2.0*a[func][k]; q1 *= beta[func][k][0]*rs[0] + beta[func][k][1]*rs[1] + beta[func][k][2]*rs[0]*rs[1] + beta[func][k][3]*POW(rs[1], 1.0 + pp[func][k]); q2 = LOG(1.0 + 1.0/q1); /* the function */ *f = q0*q2; if(order < 1) return; /* nothing else to do */ aux1 = q1*(1.0 + q1); /* and now the derivative */ dq0 = -2.0*a[func][k]*alpha[func][k]; dq1 = a[func][k]*(beta[func][k][0]/rs[0] + 2.0*beta[func][k][1] + 3.0*beta[func][k][2]*rs[0] + 2.0*(1.0 + pp[func][k])*beta[func][k][3]*POW(rs[1], pp[func][k])); *dfdrs = dq0*q2 - q0*dq1/aux1; if(order < 2) return; d2q1 = a[func][k]*(-beta[func][k][0]/(2.0*rs[0]*rs[1]) + 3.0*beta[func][k][2]/(2.0*rs[0]) + 2.0*(1.0 + pp[func][k])*pp[func][k]*beta[func][k][3]*POW(rs[1], pp[func][k] - 1.0)); *d2fdrs2 = 1.0/aux1*(-2*dq0*dq1 - q0*d2q1 + q0*(2.0*q1 + 1.0)*dq1*dq1/aux1); if(order < 3) return; d3q1 = (3.0/4.0)*a[func][k]*(beta[func][k][0]/(rs[0]*rs[2]) - beta[func][k][2]/(rs[0]*rs[1])); if(pp[func][k] != 1.0) d3q1 += a[func][k]*2.0*(1.0 + pp[func][k])*pp[func][k]*(pp[func][k] - 1.0)*beta[func][k][3]*POW(rs[1], pp[func][k] - 2.0); *d3fdrs3 = 2.0*q0*(2.0 + 3.0*q1)*dq1*dq1*dq1; *d3fdrs3 += -3.0*aux1*dq1*(dq0*dq1 + q0*d2q1); *d3fdrs3 += (1.0 + q1)*(1.0 + q1)* (-6.0*q0*dq1*dq1*dq1 + 6.0*q1*dq1*(dq0*dq1 + q0*d2q1) -q1*q1*(3.0*dq0*d2q1 + q0*d3q1)); *d3fdrs3 /= aux1*aux1*aux1; } /* the functional */ void XC(lda_c_pw_func)(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT fz20[4] = { 1.709921, /* PW */ 1.709920934161365617563962776245, /* PW (modified) */ 1.709921, /* OB */ 1.709921 /* PW_RPA */ }; FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT alpha, dalpha, d2alpha, d3alpha; FLOAT z2, z3, z4, fz, dfz, d2fz, d3fz; /* ec(rs, 0) */ g(p->func, r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ /* get ferromagnetic values */ g(p->func, r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); /* get -alpha_c */ g(p->func, r->order, 2, r->rs, &alpha, &dalpha, &d2alpha, &d3alpha); alpha *= -1.0; fz = FZETA(r->zeta); z2 = r->zeta*r->zeta; z3 = r->zeta*z2; z4 = r->zeta*z3; r->zk = ecp + z4*fz*(ecf - ecp - alpha/fz20[p->func]) + fz*alpha/fz20[p->func]; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED){ r->dedrs = vcp; r->dedz = 0.0; }else{ dalpha *= -1.0; dfz = DFZETA(r->zeta); r->dedrs = vcp + z4*fz*(vcf - vcp - dalpha/fz20[p->func]) + fz*dalpha/fz20[p->func]; r->dedz = (4.0*z3*fz + z4*dfz)*(ecf - ecp - alpha/fz20[p->func]) + dfz*alpha/fz20[p->func]; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED){ r->d2edrs2 = fcp; r->d2edrsz = 0.0; r->d2edz2 = 0.0; }else{ d2alpha *= -1.0; d2fz = D2FZETA(r->zeta); r->d2edrs2 = fcp + z4*fz*(fcf - fcp - d2alpha/fz20[p->func]) + fz*d2alpha/fz20[p->func]; r->d2edrsz = (4.0*z3*fz + z4*dfz)*(vcf - vcp - dalpha/fz20[p->func]) + dfz*dalpha/fz20[p->func]; r->d2edz2 = (12.0*z2*fz + 8.0*z3*dfz + z4*d2fz)*(ecf - ecp - alpha/fz20[p->func]) + d2fz*alpha/fz20[p->func]; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED){ r->d3edrs3 = kcp; r->d3edrs2z = 0.0; r->d3edrsz2 = 0.0; r->d3edz3 = 0.0; }else{ d3alpha *= -1.0; d3fz = D3FZETA(r->zeta); r->d3edrs3 = kcp + z4*fz*(kcf - kcp - d3alpha/fz20[p->func]) + fz*d3alpha/fz20[p->func]; r->d3edrs2z = (4.0*z3*fz + z4*dfz)*(fcf - fcp - d2alpha/fz20[p->func]) + dfz*d2alpha/fz20[p->func]; r->d3edrsz2 = (12.0*z2*fz + 8.0*z3*dfz + z4*d2fz)*(vcf - vcp - dalpha/fz20[p->func]) + d2fz*dalpha/fz20[p->func]; r->d3edz3 = (24.0*r->zeta*fz + 36.0*z2*dfz + 12*z3*d2fz + z4*d3fz)*(ecf - ecp - alpha/fz20[p->func]) + d3fz*alpha/fz20[p->func]; } } #define func XC(lda_c_pw_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_pw) = { XC_LDA_C_PW, XC_CORRELATION, "Perdew & Wang", XC_FAMILY_LDA, {&xc_ref_Perdew1992_13244, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-25, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_pw_mod) = { XC_LDA_C_PW_MOD, XC_CORRELATION, "Perdew & Wang (modified)", XC_FAMILY_LDA, {&xc_ref_Perdew1992_13244_mod, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-26, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_ob_pw) = { XC_LDA_C_OB_PW, XC_CORRELATION, "Ortiz & Ballone (PW parametrization)", XC_FAMILY_LDA, {&xc_ref_Ortiz1994_1391, &xc_ref_Ortiz1994_1391_err, &xc_ref_Perdew1992_13244_mod, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-26, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_pw_rpa) = { XC_LDA_C_PW_RPA, XC_CORRELATION, "Perdew & Wang (fit to the RPA energy)", XC_FAMILY_LDA, {&xc_ref_Perdew1992_13244, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-27, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/mgga_xc_otpss_d.c0000664000175000017500000000320412706113517013633 00000000000000/* Copyright (C) 2006-2013 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_XC_OTPSS_D 64 /* oTPSS_D functional of Goerigk and Grimme */ static void mgga_xc_otpss_d_init(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_TPSS, XC_MGGA_C_TPSS}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(mgga_x_tpss_set_params)(p->func_aux[0], 3.43, 0.75896, 0.165, 0.778, 0.41567); XC(mgga_c_pkzb_set_params)(p->func_aux[1], 0.08861, 0.7, 0.59, 0.9269, 0.6225, 2.1540); } const XC(func_info_type) XC(func_info_mgga_xc_otpss_d) = { XC_MGGA_XC_OTPSS_D, XC_EXCHANGE_CORRELATION, "oTPSS-D functional of Goerigk and Grimme", XC_FAMILY_MGGA, {&xc_ref_Goerigk2010_107, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, mgga_xc_otpss_d_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/lda_x.c0000664000175000017500000003202712706113517011567 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_X 1 /* Exchange */ #define XC_LDA_C_XALPHA 6 /* Slater Xalpha */ /* Slater's Xalpha functional (Exc = alpha Ex) Note: this is to be added to the exchange This correlation functional, added to the exchange functional, produces a total exchange-correlation functional, Exc, equal to 3/2 * alpha * Ex Setting alpha equal to one gives the *usual* Slater Xalpha functional, whereas alpha equal to 2/3 just leaves the exchange functional unchanged. */ /* Relativistic corrections A. K. Rajagopal, J. Phys. C 11, L943 (1978). A. H. MacDonald and S. H. Vosko, J. Phys. C 12, 2977 (1979). E. Engel, S. Keller, A. Facco Bonetti, H. Mueller, and R. M. Dreizler, Phys. Rev. A 52, 2750 (1995). */ /* Range separation J. Toulouse, A. Savin, H.-J. Flad, Int. J. of Quant. Chem. 100, 1047-1056 (2004). */ typedef struct{ FLOAT alpha; /* parameter for Xalpha functional */ int relativistic; /* use the relativistic version of the functional or not */ } XC(lda_x_params); static void lda_x_init(XC(func_type) *p) { assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(XC(lda_x_params))); /* exchange is equal to xalpha with a parameter of 4/3 */ XC(lda_x_set_params)(p, 4.0/3.0, XC_NON_RELATIVISTIC, 0.0); } static void lda_c_xalpha_init(XC(func_type) *p) { assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(XC(lda_x_params))); /* This gives the usual Xalpha functional */ XC(lda_x_set_params)(p, 1.0, XC_NON_RELATIVISTIC, 0.0); } void XC(lda_c_xalpha_set_params)(XC(func_type) *p, FLOAT alpha) { XC(lda_x_set_params)(p, alpha, XC_NON_RELATIVISTIC, 0.0); } void XC(lda_x_set_params)(XC(func_type) *p, FLOAT alpha, int relativistic, FLOAT omega) { XC(lda_x_params) *params; assert(p != NULL && p->params != NULL); params = (XC(lda_x_params) *) (p->params); params->alpha = 1.5*alpha - 1.0; params->relativistic = relativistic; p->cam_omega = omega; } /* see Int. J. of Quant. Chem. 100, 1047-1056 (2004). Chem. Phys. Lett. 462(2008) 348-351 J. Chem. Phys. 120, 8425 (2004) */ void XC(lda_x_attenuation_function_erf)(int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f) { FLOAT aa2, auxa1, auxa2, auxa3; aa2 = aa*aa; auxa1 = M_SQRTPI*ERF(1.0/(2.0*aa)); if(aa < 1.0e6) auxa2 = EXP(-1.0/(4.0*aa2)) - 1.0; else auxa2 = -1.0/(4.0*aa2); auxa3 = 2.0*aa2*auxa2 + 0.5; switch(order) { default: case 3: *d3f = -256.0*aa + 8.0*(1.0 + 8.0*aa2 + 32.0*aa2*aa2)*(auxa2 + 1.0)/(aa*aa2); case 2: *d2f = 16.0*(2.0 + (1.0 + 8.0*aa2)*auxa2); case 1: *df = 8.0/3.0 * (4.0*aa - 2.0*(1.0 - 8.0*aa2)*aa*auxa2 - auxa1); case 0: *f = 1.0 - 8.0/3.0*aa*(auxa1 + 2.0*aa*(auxa2 - auxa3)); } } void XC(lda_x_attenuation_function_erf_gau)(int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f) { FLOAT bb, bb2, bb3, auxb1, auxb2; XC(lda_x_attenuation_function_erf)(order, aa, f, df, d2f, d3f); bb = aa/M_SQRT3; bb2 = bb*bb; bb3 = bb*bb2; auxb1 = M_SQRTPI*ERF(1.0/(2.0*bb)); auxb2 = EXP(-1.0/(4.0*bb2)); switch(order) { default: case 3: *d3f -= 8.0/9.0*(-384.0*bb + 3.0*(1.0 + 8.0*bb2*(1.0 + bb2*(8.0 + bb2*32.0))*auxb2/(2.0*bb2*bb2*bb))); case 2: *d2f -= 8.0/(3.0*M_SQRT3)*(12.0 - 192.0*bb2 + 3.0*(1.0/bb2 + 12.0 + 64.0*bb2)*auxb2); case 1: *df -= 8.0/3.0*(4.0*bb*(3.0 - 16.0*bb2 + (1.0 + 16.0*bb2)*auxb2) - auxb1); case 0: *f += 8.0/M_SQRT3*bb*(auxb1 - 6.0*bb + 16.0*bb3 + (2.0*bb - 16*bb3)*auxb2); } } void XC(lda_x_attenuation_function_yukawa)(int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f) { FLOAT aa2, aa3; FLOAT auxa1, auxa2, auxa3; aa2 = aa*aa; if (aa > 50.0) { aa3 = aa*aa2; /* One can also use the following expansions to circumvent the double switch-case ladder auxa1 = 1.0/aa - 1/ (3.0*aa3) + 1.0/(5.0*aa3*aa2); auxa2 = 1.0/aa2 - 1./(2.0*aa2*aa2) + 1.0/(3.0*aa3*aa3); auxa3 = (aa2 + 1); */ switch(order) { default: /* > 3 - catch-22 */ case 3: *d3f = 4.0/(aa2*aa2*aa3) - 8.0/(aa3*aa3); case 2: *d2f = 2.0/(3.0*aa2*aa2) - 2.0/(3.0*aa3*aa3); case 1: *df = 2.0/(15.0*aa2*aa3) - 2.0/(9.0*aa3); case 0: *f = 1.0/(9.0*aa2) - 1.0/(30.0*aa2*aa2); } } else { auxa1 = ATAN2(1.0, aa); auxa2 = LOG(1.0 + (1.0/aa2)); auxa3 = aa2 + 1.0; switch (order) { default: /* > 3 - catch-22 */ case 3: *d3f = 16.0*aa*auxa2 - 8.0*(2.0*aa2 + 1.0)/(aa*auxa3); case 2: *d2f = 4.0*(2.0*aa2 + 1.0)*auxa2 - 8.0; case 1: *df = 4.0/3.0 * (aa*(2.0*aa2 + 3.0)*auxa2 - 2.0*(aa + auxa1)); case 0: *f = 1.0 - 8.0/3.0*aa*(auxa1 + aa/4.0* (1.0 - (auxa3 + 2.0)*auxa2)); } } } void XC(lda_x_attenuation_function)(int interaction, int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f) { switch(interaction){ case XC_RSF_ERF: XC(lda_x_attenuation_function_erf)(order, aa, f, df, d2f, d3f); break; case XC_RSF_ERF_GAU: XC(lda_x_attenuation_function_erf_gau)(order, aa, f, df, d2f, d3f); break; case XC_RSF_YUKAWA: XC(lda_x_attenuation_function_yukawa)(order, aa, f, df, d2f, d3f); break; default: fprintf(stderr, "Unknown interaction in lda_x_attenuation_function\n"); exit(1); } } void XC(lda_x_func)(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT ax, omz, cbrtomz, opz, cbrtopz, fz, dfzdz, dfzdrs, d2fzdz2, d2fzdrsz, d2fzdrs2; FLOAT d3fzdz3, d3fzdrsz2, d3fzdrs2z, d3fzdrs3; FLOAT beta, beta2, beta4, beta6, f1, f1_3, f1_5, f2, f3; FLOAT phi, dphi, d2phi, d3phi, dphidbeta, d2phidbeta2, d3phidbeta3, dbetadrs, d2betadrs2, d3betadrs3; FLOAT zk_nr, dedrs_nr, dedz_nr, d2edrs2_nr, d2edrsz_nr, d2edz2_nr; XC(lda_x_params) *params; FLOAT a_cnst, fa_u, dfa_u, d2fa_u, d3fa_u, fa_d, dfa_d, d2fa_d, d3fa_d; assert(p->params != NULL); params = (XC(lda_x_params) *) (p->params); ax = -params->alpha*0.458165293283142893475554485052; /* -alpha * 3/4*POW(3/(2*M_PI), 2/3) */ if(p->nspin == XC_POLARIZED){ opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; cbrtopz = CBRT(opz); cbrtomz = CBRT(omz); } if(p->cam_omega == 0.0){ a_cnst = 0.0; fa_u = fa_d = 1.0; }else{ a_cnst = CBRT(4.0/(9.0*M_PI))*p->cam_omega/2.0; if(p->nspin == XC_UNPOLARIZED){ XC(lda_x_attenuation_function)(XC_RSF_ERF, r->order, a_cnst*r->rs[1], &fa_u, &dfa_u, &d2fa_u, &d3fa_u); }else{ if(cbrtopz > 0.0) XC(lda_x_attenuation_function)(XC_RSF_ERF, r->order, a_cnst*r->rs[1]/cbrtopz, &fa_u, &dfa_u, &d2fa_u, &d3fa_u); else fa_u = dfa_u = d2fa_u = d3fa_u = 0.0; if(cbrtomz > 0.0) XC(lda_x_attenuation_function)(XC_RSF_ERF, r->order, a_cnst*r->rs[1]/cbrtomz, &fa_d, &dfa_d, &d2fa_d, &d3fa_d); else fa_d = dfa_d = d2fa_d = d3fa_d = 0.0; } } if(p->nspin == XC_UNPOLARIZED) fz = fa_u; else fz = 0.5*(opz*cbrtopz*fa_u + omz*cbrtomz*fa_d); r->zk = ax*fz/r->rs[1]; if(params->relativistic == XC_RELATIVISTIC){ beta = CBRT(9.0*M_PI/4.0)/(r->rs[1]*M_C); beta2 = beta*beta; f1 = SQRT(1.0 + beta2); f2 = ASINH(beta); f3 = f1/beta - f2/beta2; phi = 1.0 - 3.0/2.0*f3*f3; zk_nr = r->zk; r->zk *= phi; } if(r->order < 1) return; r->dedrs = -ax/r->rs[2]; if(p->cam_omega == 0.0) dfa_u = dfa_d = 0.0; if(p->nspin == XC_POLARIZED){ dfzdz = 1.0/6.0*(4.0*cbrtopz*fa_u - 4.0*cbrtomz*fa_d - a_cnst*r->rs[1]*(dfa_u - dfa_d)); dfzdrs = 0.5*a_cnst*(opz*dfa_u + omz*dfa_d); }else{ dfzdrs = a_cnst*dfa_u; } r->dedrs = ax*(-fz/r->rs[2] + dfzdrs/r->rs[1]); if(p->nspin == XC_POLARIZED) r->dedz = ax*dfzdz/r->rs[1]; if(params->relativistic == XC_RELATIVISTIC){ beta4 = beta2*beta2; dphidbeta = 6.0/(beta4*beta)*(beta2 - beta*(2 + beta2)*f2/f1 + f2*f2); dbetadrs = -beta/r->rs[1]; dedrs_nr = r->dedrs; dphi = dphidbeta*dbetadrs; r->dedrs = r->dedrs*phi + zk_nr*dphi; if(p->nspin == XC_POLARIZED){ dedz_nr = r->dedz; r->dedz = r->dedz*phi; } } if(r->order < 2) return; if(p->cam_omega == 0.0) d2fa_u = d2fa_d = 0.0; if(p->nspin == XC_POLARIZED){ d2fzdrs2 = 0.5*a_cnst*a_cnst*(cbrtopz*cbrtopz*d2fa_u + cbrtomz*cbrtomz*d2fa_d); if(ABS(r->zeta) == 1.0){ d2fzdz2 = d2fzdrsz = FLT_MAX; }else{ d2fzdrsz = a_cnst/6.0*(3.0*(dfa_u - dfa_d) - a_cnst*r->rs[1]*(d2fa_u/cbrtopz - d2fa_d/cbrtomz)); d2fzdz2 = 1.0/18.0* (+ 4.0*(fa_u/(cbrtopz*cbrtopz) + fa_d/(cbrtomz*cbrtomz)) - 4.0*a_cnst*r->rs[1]*(dfa_u/opz + dfa_d/omz) + a_cnst*a_cnst*r->rs[2]*(d2fa_u/(opz*cbrtopz) + d2fa_d/(omz*cbrtomz))); } }else{ d2fzdrs2 = a_cnst*a_cnst*d2fa_u; } r->d2edrs2 = ax*(2.0*fz/(r->rs[1]*r->rs[2]) - 2.0*dfzdrs/r->rs[2] + d2fzdrs2/r->rs[1]); if(p->nspin == XC_POLARIZED){ r->d2edrsz = ax*(-dfzdz/r->rs[2] + d2fzdrsz/r->rs[1]); r->d2edz2 = ax*d2fzdz2/r->rs[1]; } if(params->relativistic == XC_RELATIVISTIC){ f1_3 = f1*f1*f1; d2phidbeta2 = -(beta2*f1*(5.0 + 4.0*beta2) - beta*(10.0 + 14.0*beta2 + 3.0*beta4)*f2 + 5.0*f1_3*f2*f2) * 6.0/(beta4*beta2*f1_3); d2betadrs2 = -2.0*dbetadrs/r->rs[1]; d2edrs2_nr = r->d2edrs2; d2phi = d2phidbeta2*dbetadrs*dbetadrs + dphidbeta*d2betadrs2; r->d2edrs2 = r->d2edrs2*phi + 2.0*dedrs_nr*dphi + zk_nr*d2phi; if(p->nspin == XC_POLARIZED){ d2edz2_nr = r->d2edz2; d2edrsz_nr = r->d2edrsz; r->d2edrsz = r->d2edrsz*phi + dedz_nr*dphi; r->d2edz2 = r->d2edz2*phi; } } if(r->order < 3) return; if(p->cam_omega == 0.0) d3fa_u = d3fa_d = 0.0; if(p->nspin == XC_POLARIZED){ d3fzdrs3 = 0.5*a_cnst*a_cnst*a_cnst*(cbrtopz*d3fa_u + cbrtomz*d3fa_d); if(ABS(r->zeta) == 1.0){ d3fzdz3 = d3fzdrs2z = d3fzdrsz2 = FLT_MAX; }else{ d3fzdrs2z = a_cnst*a_cnst/6.0* (2.0*(d2fa_u/cbrtopz - d2fa_d/cbrtomz) - a_cnst*r->rs[1]*(d3fa_u/(cbrtopz*cbrtopz) - d3fa_d/(cbrtomz*cbrtomz))); d3fzdrsz2 = 1.0/18.0* (-2.0*a_cnst*a_cnst*r->rs[1]*(d2fa_u/(opz*cbrtopz) + d2fa_d/(omz*cbrtomz)) +a_cnst*a_cnst*a_cnst*r->rs[2]*(d3fa_u/(opz*cbrtopz*cbrtopz) + d2fa_d/(omz*cbrtomz*cbrtomz))); d3fzdz3 = 1.0/54.0* (-8.0*(fa_u/(opz*cbrtopz*cbrtopz) - fa_d/(omz*cbrtomz*cbrtomz)) +8.0*a_cnst*r->rs[1]*(dfa_u/(opz*opz) - dfa_d/(omz*omz)) -a_cnst*a_cnst*a_cnst*r->rs[1]*r->rs[2]*(d3fa_u/(opz*opz*cbrtopz*cbrtopz) - d3fa_d/(omz*omz*cbrtomz*cbrtomz))); } }else d3fzdrs3 = a_cnst*a_cnst*a_cnst*d2fa_u; r->d3edrs3 = ax*(-6.0*fz/(r->rs[2]*r->rs[2]) + 6.0*dfzdrs/(r->rs[1]*r->rs[2]) -3.0*d2fzdrs2/r->rs[2] + d3fzdrs3/r->rs[1]); if(p->nspin == XC_POLARIZED){ r->d3edrs2z = ax*(2.0*dfzdz/(r->rs[1]*r->rs[2]) - 2.0*d2fzdrsz/r->rs[2] + d3fzdrs2z/r->rs[1]); r->d3edrsz2 = ax*(-d2fzdz2/r->rs[2]+ d3fzdrsz2/r->rs[1]); r->d3edz3 = ax*d3fzdz3/r->rs[1]; } if(params->relativistic == XC_RELATIVISTIC){ beta6 = beta4*beta2; f1_5 = f1_3*f1*f1; d3phidbeta3 = (beta2*f1*(30.0 + 52.0*beta2 + 19.0*beta4) - beta*f2*(60.0 + 142.0*beta2 + 97.0*beta4 + 12.0*beta6) + 30.0*f1_5*f2*f2) * 6.0/(beta6*beta*f1_5); d3betadrs3 = -3.0*d2betadrs2/r->rs[1]; d3phi = d3phidbeta3*dbetadrs*dbetadrs*dbetadrs + 3.0*d2phidbeta2*dbetadrs*d2betadrs2 + dphidbeta*d3betadrs3; r->d3edrs3 = r->d3edrs3*phi + 3.0*d2edrs2_nr*dphi + 3.0*dedrs_nr*d2phi + zk_nr*d3phi; if(p->nspin == XC_POLARIZED){ r->d3edrs2z = r->d3edrs2z*phi + 2.0*d2edrsz_nr*dphi + dedz_nr*d2phi; r->d3edrsz2 = r->d3edrsz2*phi + d2edz2_nr*dphi; r->d3edz3 = r->d3edz3*phi; } } } #define func XC(lda_x_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_x) = { XC_LDA_X, XC_EXCHANGE, "Slater exchange", XC_FAMILY_LDA, {&xc_ref_Dirac1930_376, &xc_ref_Bloch1929_545, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, lda_x_init, NULL, work_lda, NULL, NULL }; const XC(func_info_type) XC(func_info_lda_c_xalpha) = { XC_LDA_C_XALPHA, XC_CORRELATION, "Slater's Xalpha", XC_FAMILY_LDA, {&xc_ref_Slater1951_385, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, lda_c_xalpha_init, NULL, work_lda, NULL, NULL }; libxc-3.0.0/src/gga_x_lb.c0000664000175000017500000001234012706113517012236 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /* Note: Do not forget to add a correlation (LDA) functional to the LB94. Note 2: The 160 value is hardcoded in xc.h and libxc_master.F90 to define XC_GGA_XC_LB to keep backwards compatibility. */ #define XC_GGA_X_LB 160 /* van Leeuwen & Baerends */ #define XC_GGA_X_LBM 182 /* van Leeuwen & Baerends modified*/ typedef struct{ int modified; /* shall we use a modified version */ FLOAT threshold; /* when to start using the analytic form */ FLOAT ip; /* ionization potential of the species */ FLOAT qtot; /* total charge in the region */ FLOAT aa; /* the parameters of LB94 */ FLOAT gamm; FLOAT alpha; FLOAT beta; } XC(gga_x_lb_params); /************************************************************************ Calculates van Leeuwen Baerends functional ************************************************************************/ static void gga_lb_init(XC(func_type) *p) { XC(gga_x_lb_params) *params; assert(p->params == NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_X, p->nspin); p->params = malloc(sizeof(XC(gga_x_lb_params))); XC(gga_lb_set_params)(p, 0, 0.0, 1e-32, 0.0); params = (XC(gga_x_lb_params) *) (p->params); switch(p->info->number){ case XC_GGA_X_LB: params->alpha = 1.0; params->beta = 0.05; break; case XC_GGA_X_LBM: params->alpha = 1.19; params->beta = 0.01; break; } } void XC(gga_lb_set_params)(XC(func_type) *p, int modified, FLOAT threshold, FLOAT ip, FLOAT qtot) { XC(gga_x_lb_params) *params; assert(p!=NULL && p->params!=NULL); params = (XC(gga_x_lb_params) *) (p->params); params->modified = modified; params->threshold = threshold; params->ip = ip; params->qtot = qtot; if(params->modified){ params->aa = (params->ip > 0.0) ? 2.0*SQRT(2.0*params->ip) : 0.5; params->gamm = CBRT(params->qtot)/(2.0*params->aa); }else{ params->aa = 0.5; params->gamm = 1.0; } } void XC(gga_lb_modified)(const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT r, FLOAT *vrho) { int ip, is, is2; FLOAT ds, gdm, x, sfact; XC(gga_x_lb_params) *params; assert(func != NULL); assert(func->params != NULL); params = (XC(gga_x_lb_params) *) (func->params); XC(lda_vxc)(func->func_aux[0], np, rho, vrho); sfact = (func->nspin == XC_POLARIZED) ? 1.0 : 2.0; for(ip=0; ipnspin; is++){ is2 = 2*is; vrho[is] *= params->alpha; gdm = max(SQRT(sigma[is2])/sfact, func->info->min_grad); ds = rho[is]/sfact; if(params->modified == 0 || (ds > params->threshold && gdm > params->threshold)){ FLOAT f; if(ds <= func->info->min_dens) continue; x = gdm/POW(ds, 4.0/3.0); if(x < 300.0) /* the actual functional */ f = -params->beta*x*x/(1.0 + 3.0*params->beta*x*ASINH(params->gamm*x)); else /* asymptotic expansion */ f = -x/(3.0*LOG(2.0*params->gamm*x)); vrho[is] += f * CBRT(ds); }else if(r > 0.0){ /* the asymptotic expansion of LB94 */ x = r + (3.0/params->aa)* LOG(2.0*params->gamm * params->aa * 1.0 / CBRT(params->qtot)); /* x = x + POW(qtot*EXP(-aa*r), 1.0/3.0)/(beta*aa*aa); */ vrho[is] -= 1.0/x; } } /* increment pointers */ rho += func->n_rho; sigma += func->n_sigma; if(vrho != NULL) vrho += func->n_vrho; } /* ip loop */ } static void gga_x_lb(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3) { XC(gga_lb_modified)(p, np, rho, sigma, 0.0, vrho); } const XC(func_info_type) XC(func_info_gga_x_lb) = { XC_GGA_X_LB, XC_EXCHANGE, "van Leeuwen & Baerends", XC_FAMILY_GGA, {&xc_ref_vanLeeuwen1994_2421, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_lb_init, NULL, NULL, gga_x_lb, NULL }; const XC(func_info_type) XC(func_info_gga_x_lbm) = { XC_GGA_X_LBM, XC_EXCHANGE, "van Leeuwen & Baerends modified", XC_FAMILY_GGA, {&xc_ref_Schipper2000_1344, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_lb_init, NULL, NULL, gga_x_lb, NULL }; libxc-3.0.0/src/gga_x_wc.c0000664000175000017500000000477512706113517012267 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_WC 118 /* Wu & Cohen */ static FLOAT wc_mu, wc_c; static void gga_x_wc_init(XC(func_type) *p_) { wc_mu = 0.2195149727645171; wc_c = (146.0/2025.0)*(4.0/9.0) - (73.0/405.0)*(2.0/3.0) + (wc_mu - 10.0/81.0); } void XC(gga_x_wc_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { const FLOAT kappa = 0.8040; FLOAT ss, ss2; FLOAT aux1, aux2, f0, df0, d2f0, d3f0, dd; ss = X2S*x; ss2 = ss*ss; aux1 = wc_mu - 10.0/81.0; aux2 = EXP(-ss2); f0 = kappa + 10.0/81.0*ss2 + ss2*aux1*aux2 + LOG(1.0 + wc_c*ss2*ss2); *f = 1.0 + kappa*(1.0 - kappa/f0); if(order < 1) return; dd = 1.0 + wc_c*ss2*ss2; df0 = 20.0/81.0*ss + 2.0*ss*aux1*aux2*(1.0 - ss2) + 4.0*wc_c*ss*ss2/dd; *dfdx = kappa*kappa*df0/(f0*f0); *dfdx *= X2S; if(order < 2) return; d2f0 = 20.0/81.0 + 2.0*aux1*aux2*(1.0 - 5.0*ss2 + 2.0*ss2*ss2) - 4.0*wc_c*ss2*(dd - 4.0)/(dd*dd); *d2fdx2 = -kappa*kappa*(2.0*df0*df0 - d2f0*f0)/(f0*f0*f0); *d2fdx2 *= X2S*X2S; if(order < 3) return; d3f0 = -4.0*aux1*aux2*ss*(6.0 - 9.0*ss2 + 2.0*ss2*ss2) + 8.0*wc_c*ss*(3.0 + wc_c*ss2*ss2*(wc_c*ss2*ss2 - 12.0))/(dd*dd*dd); *d3fdx3 = kappa*kappa*(6.0*df0*df0*df0 - 6.0*f0*df0*d2f0 + f0*f0*d3f0)/(f0*f0*f0*f0); *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_wc_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_wc) = { XC_GGA_X_WC, XC_EXCHANGE, "Wu & Cohen", XC_FAMILY_GGA, {&xc_ref_Wu2006_235116, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_wc_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_k_pearson.c0000664000175000017500000000336212706113517013277 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_PEARSON 511 /* Pearson */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT ss, ss2, ss6, denom; ss = X2S*x; ss2 = ss*ss; ss6 = ss2*ss2*ss2; denom = 1.0 + ss6; *f = 1.0 + 5.0/27.0 * ss2/denom; if(order < 1) return; *dfdx = X2S*5.0/27.0 * 2.0*ss*(1.0 - 2.0*ss6)/(denom*denom); if(order < 2) return; *d2fdx2 = X2S*X2S*5.0/27.0 * (2.0 - 50.0*ss6 + 20.0*ss6*ss6)/(denom*denom*denom); } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_pearson) = { XC_GGA_K_PEARSON, XC_KINETIC, "Pearson 1992", XC_FAMILY_GGA, {&xc_ref_Lacks1994_4446, &xc_ref_Pearson1985_881, &xc_ref_Pearson1983, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/mgga_x_m05.c0000664000175000017500000001170012706113517012416 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_M05 214 /* Worker for M05 functional */ #define XC_MGGA_X_M05_2X 215 /* Worker for M05-2X functional */ #define XC_MGGA_X_M06_2X 218 /* Worker for M06-2X functional */ #define XC_HYB_MGGA_X_DLDF 36 /* Dispersionless Density Functional */ static const FLOAT a_m05[12] = {1.0, 0.08151, -0.43956, -3.22422, 2.01819, 8.79431, -0.00295, 9.82029, -4.82351, -48.17574, 3.64802, 34.02248}; static const FLOAT a_m05_2x[12] = {1.0, -0.56833, -1.30057, 5.50070, 9.06402, -32.21075, -23.73298, 70.22996, 29.88614, -60.25778, -13.22205, 15.23694}; static const FLOAT a_m06_2x[12] = {4.600000e-01, -2.206052e-01, -9.431788e-02, 2.164494e+00, -2.556466e+00, -1.422133e+01, 1.555044e+01, 3.598078e+01, -2.722754e+01, -3.924093e+01, 1.522808e+01, 1.522227e+01}; static const FLOAT a_dldf[5] = {1.0, -0.1637571, -0.1880028, -0.4490609, -0.0082359}; typedef struct{ int n; const FLOAT *a; FLOAT csi_HF; } mgga_x_m05_params; static void mgga_x_m05_init(XC(func_type) *p) { mgga_x_m05_params *params; assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE, p->nspin); assert(p->params == NULL); p->params = malloc(sizeof(mgga_x_m05_params)); params = (mgga_x_m05_params *) (p->params); switch(p->info->number){ case XC_MGGA_X_M05: params->n = 12; params->a = a_m05; params->csi_HF = 1.0; break; case XC_MGGA_X_M05_2X: params->n = 12; params->a = a_m05_2x; params->csi_HF = 1.0; break; case XC_MGGA_X_M06_2X: params->n = 12; params->a = a_m06_2x; params->csi_HF = 1.0; break; case XC_HYB_MGGA_X_DLDF: params->n = 5; params->a = a_dldf; XC(gga_x_pbe_set_params)(p->func_aux[0], 4.8827323, 0.3511128); p->cam_alpha = 0.6144129; params->csi_HF = 1.0 - p->cam_alpha; break; default: fprintf(stderr, "Internal error in mgga_x_m05\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { mgga_x_m05_params *params; FLOAT e_f, e_dfdx, e_d2fdx2; FLOAT fw, dfwdt; assert(pt != NULL && pt->params != NULL); params = (mgga_x_m05_params *) (pt->params); XC(gga_x_pbe_enhance)(pt->func_aux[0], r->order, r->x, &e_f, &e_dfdx, &e_d2fdx2, NULL); XC(mgga_series_w)(r->order, params->n, params->a, r->t, &fw, &dfwdt); r->f = params->csi_HF*e_f*fw; if(r->order < 1) return; r->dfdx = params->csi_HF*e_dfdx*fw; r->dfdt = params->csi_HF*e_f*dfwdt; r->dfdu = 0.0; if(r->order < 2) return; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_m05) = { XC_MGGA_X_M05, XC_EXCHANGE, "Worker for hyb_mgga_xc_m05", XC_FAMILY_MGGA, {&xc_ref_Zhao2005_161103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m05_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_m05_2x) = { XC_MGGA_X_M05_2X, XC_EXCHANGE, "Worker for hyb_mgga_xc_m05_2x", XC_FAMILY_MGGA, {&xc_ref_Zhao2006_364, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m05_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_m06_2x) = { XC_MGGA_X_M06_2X, XC_EXCHANGE, "Worker for hyb_mgga_m06_2x", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_215, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m05_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_hyb_mgga_x_dldf) = { XC_HYB_MGGA_X_DLDF, XC_EXCHANGE, "Dispersionless Density Functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Pernal2009_263201, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m05_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-3.0.0/src/gga_c_optc.c0000664000175000017500000001315512706113517012566 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_OPTC 200 /* Optimized correlation functional of Cohen and Handy */ static void gga_c_optc_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); /* PW91 has always to be called polarized */ XC(func_init)(p->func_aux[0], XC_GGA_C_PW91, XC_POLARIZED); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static FLOAT c1 = 1.1015, c2 = 0.6625; FLOAT opz, omz, copz, comz, o_opz, o_copz, o_omz, o_comz; XC(gga_work_c_t) f_par[2], f_anti; opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; copz = CBRT(opz); comz = CBRT(omz); /* calculate the total part */ f_anti.order = r->order; f_anti.rs = r->rs; f_anti.zeta = r->zeta; f_anti.xt = r->xt; f_anti.xs[0] = r->xs[0]; f_anti.xs[1] = r->xs[1]; XC(gga_c_pw91_func) (p->func_aux[0], &f_anti); /* now the spin up */ if(opz > p->info->min_zeta){ f_par[0].order = r->order; f_par[0].rs = r->rs*M_CBRT2*copz; f_par[0].zeta = 1.0; f_par[0].xt = r->xs[0]; f_par[0].xs[0] = r->xs[0]; f_par[0].xs[1] = 0.0; XC(gga_c_pw91_func) (p->func_aux[0], &(f_par[0])); }else{ f_par[0].f = 0.0; if(r->order >= 1) f_par[0].dfdrs = f_par[0].dfdxt = f_par[0].dfdxs[0] = 0.0; if(r->order >= 2) f_par[0].d2fdrs2 = f_par[0].d2fdrsxt = f_par[0].d2fdrsxs[0] = f_par[0].d2fdxt2 = f_par[0].d2fdxtxs[0] = f_par[0].d2fdxs2[0] = 0.0; } /* now the spin down */ if(omz > p->info->min_zeta){ f_par[1].order = r->order; f_par[1].rs = r->rs*M_CBRT2*comz; f_par[1].zeta = -1.0; f_par[1].xt = r->xs[1]; f_par[1].xs[0] = 0.0; f_par[1].xs[1] = r->xs[1]; XC(gga_c_pw91_func) (p->func_aux[0], &(f_par[1])); }else{ f_par[1].f = 0.0; if(r->order >= 1) f_par[1].dfdrs = f_par[1].dfdxt = f_par[1].dfdxs[1] = 0.0; if(r->order >= 2) f_par[1].d2fdrs2 = f_par[1].d2fdrsxt = f_par[1].d2fdrsxs[1] = f_par[1].d2fdxt2 = f_par[1].d2fdxtxs[1] = f_par[1].d2fdxs2[2] = 0.0; } /* now we add everything */ r->f = c1*f_anti.f + (c2 - c1)*(f_par[0].f + f_par[1].f); if(r->order < 1) return; if(opz >= p->info->min_zeta){ o_opz = 1.0/opz; o_copz = 1.0/copz; }else o_opz = o_copz = 0.0; if(omz >= p->info->min_zeta){ o_omz = 1.0/omz; o_comz = 1.0/comz; }else o_omz = o_comz = 0.0; r->dfdrs = c1*f_anti.dfdrs + (c2 - c1)*M_CBRT2*(f_par[0].dfdrs*copz + f_par[1].dfdrs*comz); r->dfdz = c1*f_anti.dfdz + (c2 - c1)*M_CBRT2*r->rs/3.0*(f_par[0].dfdrs*o_copz*o_copz - f_par[1].dfdrs*o_comz*o_comz); r->dfdxt = c1*f_anti.dfdxt; r->dfdxs[0] = c1*f_anti.dfdxs[0] + (c2 - c1)*(f_par[0].dfdxt + f_par[0].dfdxs[0]); r->dfdxs[1] = c1*f_anti.dfdxs[1] + (c2 - c1)*(f_par[1].dfdxt + f_par[1].dfdxs[1]); if(r->order < 2) return; r->d2fdrs2 = c1*f_anti.d2fdrs2 + (c2 - c1)*M_CBRT2*M_CBRT2*(f_par[0].d2fdrs2*copz*copz + f_par[1].d2fdrs2*comz*comz); r->d2fdrsz = c1*f_anti.d2fdrsz + (c2 - c1)*M_CBRT2/3.0* (f_par[0].dfdrs*o_copz*o_copz - f_par[1].dfdrs*o_comz*o_comz + M_CBRT2*(f_par[0].d2fdrs2*o_copz - f_par[1].d2fdrs2*o_comz)); r->d2fdrsxt = c1*f_anti.d2fdrsxt; r->d2fdrsxs[0] = c1*f_anti.d2fdrsxs[0] + (c2 - c1)*M_CBRT2*(f_par[0].d2fdrsxt + f_par[0].d2fdrsxs[0])*copz; r->d2fdrsxs[1] = c1*f_anti.d2fdrsxs[1] + (c2 - c1)*M_CBRT2*(f_par[1].d2fdrsxt + f_par[1].d2fdrsxs[1])*comz; r->d2fdz2 = c1*f_anti.d2fdz2 + (c2 - c1)*M_CBRT2*r->rs/3.0* (-2.0/3.0*(f_par[0].dfdrs*o_opz*o_copz*o_copz + f_par[1].dfdrs*o_omz*o_comz*o_comz) + M_CBRT2*r->rs/3.0*(f_par[0].d2fdrs2*o_opz*o_copz + f_par[1].d2fdrs2*o_omz*o_omz)); r->d2fdzxt = c1*f_anti.d2fdzxt; r->d2fdzxs[0] = c1*f_anti.d2fdzxs[0] + (c2 - c1)*M_CBRT2*r->rs/3.0*(f_par[0].d2fdrsxt + f_par[0].d2fdrsxs[0])*o_copz*o_copz; r->d2fdzxs[1] = c1*f_anti.d2fdzxs[1] + (c2 - c1)*M_CBRT2*r->rs/3.0*(f_par[1].d2fdrsxt + f_par[1].d2fdrsxs[1])*o_comz*o_comz; r->d2fdxt2 = c1*f_anti.d2fdxt2; r->d2fdxtxs[0] = c1*f_anti.d2fdxtxs[0]; r->d2fdxtxs[1] = c1*f_anti.d2fdxtxs[1]; r->d2fdxs2[0] = c1*f_anti.d2fdxs2[0] + (c2 - c1)*(f_par[0].d2fdxt2 + 2.0*f_par[0].d2fdxtxs[0] + f_par[0].d2fdxs2[0]); r->d2fdxs2[1] = c1*f_anti.d2fdxs2[1]; r->d2fdxs2[2] = c1*f_anti.d2fdxs2[2] + (c2 - c1)*(f_par[1].d2fdxt2 + 2.0*f_par[1].d2fdxtxs[1] + f_par[1].d2fdxs2[2]); } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_optc) = { XC_GGA_C_OPTC, XC_CORRELATION, "Optimized correlation functional of Cohen and Handy", XC_FAMILY_GGA, {&xc_ref_Cohen2001_607, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-26, 1e-32, 0.0, 1e-32, /* densities smaller than 1e-26 give rise to NaNs */ gga_c_optc_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/lda_c_2d_prm.c0000664000175000017500000000752412706113517013011 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Correlation functional by Pittalis, Rasanen & Marques for the 2D electron gas ************************************************************************/ /* TODO: convert this to an (rs, zeta) expression */ #define XC_LDA_C_2D_PRM 16 /* Pittalis, Rasanen & Marques correlation in 2D */ typedef struct{ FLOAT N; FLOAT c; } lda_c_prm_params; /* parameters necessary to the calculation */ static FLOAT prm_q = 3.9274; /* 2.258 */ /* Initialization */ static void lda_c_2d_prm_init(XC(func_type) *p) { lda_c_prm_params *params; assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(lda_c_prm_params)); params = (lda_c_prm_params *) (p->params); params->N = 2.0; /* Random values. This should be set by the caller */ params->c = 0.0; } void XC(lda_c_2d_prm_set_params)(XC(func_type) *p, FLOAT N) { lda_c_prm_params *params; assert(p != NULL && p->params != NULL); params = (lda_c_prm_params *) (p->params); if(N <= 1){ fprintf(stderr, "PRM functional can not be used for N_electrons <= 1\n"); exit(1); } params->N = N; params->c = M_PI/(2.0*(N - 1.0)*prm_q*prm_q); /* Eq. (13) */ } static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { lda_c_prm_params *params; FLOAT beta, phi, c; FLOAT t1, t2, t3, dt1dbeta, dt1dphi, dt3dphi, dbetadrs, dphidrs; assert(p->params != NULL); params = (lda_c_prm_params *) (p->params); assert(params->N > 1.0); beta = prm_q/(M_SQRTPI*r->rs[1]); /* Eq. (4) */ c = params->c; phi = beta/(beta + M_SQRTPI/2.0); t3 = phi - 1.0; /* original version has (phi-1)^2 */ t2 = M_PI/(2.0*prm_q*prm_q); t1 = M_SQRTPI*beta*t3/(2.0*SQRT(2.0 + c)); t1 += phi*(phi - 1.0)/(2.0 + c); t1 += M_SQRTPI*phi*phi/(4.0*beta*POW(2.0 + c, 1.5)); t1 += M_SQRTPI*beta*(phi - 1.0)/SQRT(1.0 + c); t1 += phi/(1.0 + c); t1 *= t2; r->zk = t1; if(r->order < 1) return; dt1dbeta = M_SQRTPI*t3/(2.0*SQRT(2.0 + c)); dt1dbeta -= M_SQRTPI*phi*phi/(4.0*beta*beta*POW(2.0 + c, 1.5)); dt1dbeta += M_SQRTPI*(phi - 1.0)/SQRT(1.0 + c); dt1dbeta *= t2; dt3dphi = 1.0; dt1dphi = M_SQRTPI*beta/(2.0*SQRT(2.0 + c))*dt3dphi; dt1dphi += (2.0*phi - 1.0)/(2.0 + c); dt1dphi += M_SQRTPI*2.0*phi/(4.0*beta*POW(2.0 + c, 1.5)); dt1dphi += M_SQRTPI*beta/SQRT(1.0 + c); dt1dphi += 1.0/(1.0 + c); dt1dphi *= t2; dbetadrs = -prm_q/(M_SQRTPI*r->rs[2]); dphidrs = M_SQRTPI/(2.0*(beta + M_SQRTPI/2.0)*(beta + M_SQRTPI/2.0)); dphidrs *= dbetadrs; r->dedrs = dt1dbeta*dbetadrs + dt1dphi*dphidrs; r->dedz = 0.0; /* no spin for the moment */ if(r->order < 2) return; } #define XC_DIMENSIONS 2 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_2d_prm) = { XC_LDA_C_2D_PRM, XC_CORRELATION, "PRM (for 2D systems)", XC_FAMILY_LDA, {&xc_ref_Pittalis2008_195322, NULL, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_2d_prm_init, NULL, work_lda, NULL, NULL }; libxc-3.0.0/src/gga_c_lm.c0000664000175000017500000001230112706113517012221 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ This functional is provided for historical reasons. It was one of the first GGAs that ever appeared. ************************************************************************/ #define XC_GGA_C_LM 137 /* Langreth and Mehl correlation */ static void gga_c_lm_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_vBH, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT a2 = -0.262; const FLOAT a3 = -7.0/(9.0*2.0*M_CBRT2*M_CBRT2); FLOAT a1, alpha; FLOAT opz, omz, opz13, omz13, DD, dDDdz, d2DDdz2; FLOAT aux1, aux2, daux1drs, daux1dxt, d2aux1drs2, d2aux1dxt2, d2aux1drsxt; FLOAT t1, t2, dt1drs, dt1dz, dt1dxt, dt2dz, d2t1drs2, d2t1dxt2, d2t1dz2, d2t2dz2, d2t1drsz, d2t1drsxt, d2t1dzxt; XC(lda_work_t) pw; alpha = POW(4.0*M_PI/3.0, 1.0/6.0); a1 = M_PI/(16.0*POW(3*M_PI*M_PI, 4/3)); /* 4.28e-3/2.0, where the 2 comes from the covertion from Ryd. to Hartree */ pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_hl_func)(p->func_aux[0], &pw); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); omz13 = CBRT(omz); DD = SQRT(opz*opz13*opz13 + omz*omz13*omz13)/M_SQRT2; aux1 = EXP(a2*r->xt/(alpha*pw.rs[0])); aux2 = a1/(alpha*alpha*r->rs); t1 = r->xt*r->xt*aux1/DD; t2 = a3*(r->xs[0]*r->xs[0]*opz*opz13 + r->xs[1]*r->xs[1]*omz*omz13); r->f = pw.zk + aux2*(t1 + t2); if(r->order < 1) return; dDDdz = 5.0/(3.0*4.0*DD)*(opz13*opz13 - omz13*omz13); daux1drs = -a2*r->xt/(2.0*alpha*r->rs*pw.rs[0])*aux1; daux1dxt = a2/(alpha*pw.rs[0])*aux1; dt1drs = r->xt*r->xt*daux1drs/DD; dt1dz = -r->xt*r->xt*aux1*dDDdz/(DD*DD); dt1dxt = r->xt*(2.0*aux1 + r->xt*daux1dxt)/DD; dt2dz = a3*(4.0/3.0)*(r->xs[0]*r->xs[0]*opz13 - r->xs[1]*r->xs[1]*omz13); r->dfdrs = pw.dedrs + aux2*(-(t1 + t2)/r->rs + dt1drs); r->dfdz = pw.dedz + aux2*(dt1dz + dt2dz); r->dfdxt = aux2*dt1dxt; r->dfdxs[0] = aux2*(a3*2.0*r->xs[0]*opz*opz13); r->dfdxs[1] = aux2*(a3*2.0*r->xs[1]*omz*omz13); if(r->order < 2) return; d2DDdz2 = d2t2dz2 = 0.0; if(r->zeta < 1.0){ d2DDdz2 += 1.0/omz13; d2t2dz2 += r->xs[1]*r->xs[1]/(omz13*omz13); } if(r->zeta > -1.0){ d2DDdz2 += 1.0/opz13; d2t2dz2 += r->xs[0]*r->xs[0]/(opz13*opz13); } d2DDdz2 = -dDDdz*dDDdz/DD + 10.0/(36.0*DD)*d2DDdz2; d2t2dz2 = a3*(4.0/9.0)*d2t2dz2; d2aux1drs2 = -a2*r->xt/(2.0*alpha*r->rs*pw.rs[0])*(-3.0/2.0*aux1/r->rs + daux1drs); d2aux1drsxt = -a2/(2.0*alpha*r->rs*pw.rs[0])*(aux1 + r->xt*daux1dxt); d2aux1dxt2 = a2/(alpha*pw.rs[0])*daux1dxt; d2t1drs2 = r->xt*r->xt*d2aux1drs2/DD; d2t1drsz = -r->xt*r->xt*daux1drs*dDDdz/(DD*DD); d2t1drsxt = r->xt*(2.0*daux1drs + r->xt*d2aux1drsxt)/DD; d2t1dz2 = r->xt*r->xt*aux1*(2.0*dDDdz*dDDdz - DD*d2DDdz2)/(DD*DD*DD); d2t1dzxt = -r->xt*(2.0*aux1 + r->xt*daux1dxt)*dDDdz/(DD*DD); d2t1dxt2 = (2.0*aux1 + 4.0*r->xt*daux1dxt + r->xt*r->xt*d2aux1dxt2)/DD; r->d2fdrs2 = pw.d2edrs2 + aux2*(d2t1drs2 - 2.0*dt1drs/r->rs + 2.0*(t1 + t2)/pw.rs[2]); r->d2fdrsz = pw.d2edrsz + aux2*(d2t1drsz - (dt1dz + dt2dz)/r->rs); r->d2fdrsxt = aux2*(d2t1drsxt - dt1dxt/r->rs); r->d2fdrsxs[0] = -aux2/r->rs*(a3*2.0*r->xs[0]*opz*opz13); r->d2fdrsxs[1] = -aux2/r->rs*(a3*2.0*r->xs[1]*omz*omz13); r->d2fdz2 = pw.d2edz2 + aux2*(d2t1dz2 + d2t2dz2); r->d2fdzxt = aux2*d2t1dzxt;; r->d2fdzxs[0] = aux2*(a3*8.0/3.0*r->xs[0]*opz13); r->d2fdzxs[1] = -aux2*(a3*8.0/3.0*r->xs[1]*omz13); r->d2fdxt2 = aux2*d2t1dxt2; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = aux2*(a3*2.0*opz*opz13); r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = aux2*(a3*2.0*omz*omz13); } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_lm) = { XC_GGA_C_LM, XC_CORRELATION, "Langreth & Mehl", XC_FAMILY_GGA, {&xc_ref_Langreth1981_446, &xc_ref_Hu1985_391, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-10, 1e-32, 0.0, 1e-32, gga_c_lm_init, NULL, NULL, /* this is not an LDA */ work_gga_c, NULL }; libxc-3.0.0/src/gga_c_pw91.c0000664000175000017500000002363512706113517012425 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_GGA_C_PW91 134 /* Perdew & Wang 91 */ static FLOAT pw91_nu, pw91_beta; static const FLOAT pw91_C_c0 = 4.235e-3, pw91_alpha = 0.09; static void gga_c_pw91_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW, p->nspin); pw91_nu = 16.0/M_PI * CBRT(3.0*M_PI*M_PI); pw91_beta = pw91_nu*pw91_C_c0; } static void A_eq14(int order, FLOAT ec, FLOAT g, FLOAT *A, FLOAT *dAec, FLOAT *dAg, FLOAT *d2Aec2, FLOAT *d2Ag2, FLOAT *d2Aecg) { FLOAT xx, expxx, g2, g3; FLOAT dAdxx, dxxdec, dxxdg; FLOAT d2Adxx2, d2xxdecg, d2xxdg2; g2 = g*g; g3 = g*g2; xx = -2.0*pw91_alpha*ec/(g3*pw91_beta*pw91_beta); expxx = EXP(xx); *A = (2.0*pw91_alpha/pw91_beta)/(expxx - 1.0); if(order < 1) return; dAdxx = -(*A)*expxx/(expxx - 1.0); dxxdec = xx/ec; dxxdg = -3.0*xx/g; *dAec = dAdxx*dxxdec; *dAg = dAdxx*dxxdg; if(order < 2) return; d2Adxx2 = -dAdxx*(expxx + 1.0) / (expxx - 1.0); d2xxdecg = dxxdg/ec; d2xxdg2 = -4.0*dxxdg/g; *d2Aec2 = d2Adxx2*dxxdec*dxxdec; *d2Aecg = d2Adxx2*dxxdec*dxxdg + dAdxx*d2xxdecg; *d2Ag2 = d2Adxx2*dxxdg *dxxdg + dAdxx*d2xxdg2; } static void H0_eq13(int order, FLOAT ec, FLOAT g, FLOAT t, FLOAT *H0, FLOAT *dH0dec, FLOAT *dH0dg, FLOAT *dH0dt, FLOAT *d2H0dec2, FLOAT *d2H0dg2, FLOAT *d2H0dt2, FLOAT *d2H0dgec, FLOAT *d2H0dtec, FLOAT *d2H0dgt) { FLOAT c1, c2, A, dAdec, dAdg, d2Adec2, d2Adg2, d2Adecg; FLOAT g3, t2, t4, n0, d0; FLOAT f, dfdA, dfdt, pH0pg, pH0pA, pH0pt; FLOAT d2fdA2, d2fdAt, d2fdt2, p2H0pg2, p2H0pgA, p2H0pgt, p2H0pA2, p2H0pAt, p2H0pt2; c1 = pw91_beta*pw91_beta/(2.0*pw91_alpha); c2 = 2.0*pw91_alpha/pw91_beta; A_eq14(order, ec, g, &A, &dAdec, &dAdg, &d2Adec2, &d2Adg2, &d2Adecg); g3 = g*g*g; t2 = t*t; t4 = t2*t2; n0 = t2 + A*t4; d0 = 1.0 + A*t2 + A*A*t4; f = n0/d0; *H0 = c1*g3*LOG(1.0 + c2*f); if(order < 1) return; dfdA = -A*t2*t4*(2.0 + A*t2)/(d0*d0); dfdt = 2.0*t*(1.0 + 2.0*A*t2)/(d0*d0); pH0pg = 3.0*(*H0)/g; pH0pA = c1*g3*c2*dfdA/(1.0 + c2*f); pH0pt = c1*g3*c2*dfdt/(1.0 + c2*f); *dH0dec = pH0pA*dAdec; *dH0dg = pH0pg + pH0pA*dAdg; *dH0dt = pH0pt; if(order < 2) return; d2fdA2 = 2.0*t4*t2*(A*A*t4*(A*t2 + 3.0) - 1.0)/(d0*d0*d0); d2fdAt = -12.0*A*t4*t*(A*t2 + 1.0)/(d0*d0*d0); d2fdt2 = (2.0 - 2.0*A*t2*(A*t2*(9.0 + 10.0*A*t2) - 3.0))/(d0*d0*d0); p2H0pg2 = 2.0*pH0pg/g; p2H0pgA = 3.0*pH0pA/g; p2H0pgt = 3.0*pH0pt/g; p2H0pA2 = c1*g3*c2*(d2fdA2*(1.0 + c2*f) - c2*dfdA*dfdA)/((1.0 + c2*f)*(1.0 + c2*f)); p2H0pAt = c1*g3*c2*(d2fdAt*(1.0 + c2*f) - c2*dfdA*dfdt)/((1.0 + c2*f)*(1.0 + c2*f)); p2H0pt2 = c1*g3*c2*(d2fdt2*(1.0 + c2*f) - c2*dfdt*dfdt)/((1.0 + c2*f)*(1.0 + c2*f)); *d2H0dec2 = p2H0pA2*dAdec*dAdec + pH0pA*d2Adec2; *d2H0dgec = p2H0pgA*dAdec + p2H0pA2*dAdec*dAdg + pH0pA*d2Adecg; *d2H0dtec = p2H0pAt*dAdec; *d2H0dg2 = p2H0pg2 + 2.0*p2H0pgA*dAdg + p2H0pA2*dAdg*dAdg + pH0pA*d2Adg2; *d2H0dgt = p2H0pgt + p2H0pAt*dAdg; *d2H0dt2 = p2H0pt2; } /* pade parametrized form of C-xc found in M Rasolt & DJW Geldart, Phys. Rev. B 34, 1325 (1986) */ static inline void Rasold_Geldart_C_xc(int order, FLOAT rs, FLOAT *C_xc, FLOAT *drs, FLOAT *d2rs) { const FLOAT a[3] = {2.568, 23.266, 0.007389}, b[3] = {1.0, 8.723, 0.472}; FLOAT d0, d1, d2, n0, n1, n2; n0 = (a[0] + rs*(a[1] + rs*a[2])); d0 = b[0] + rs*(b[1] + rs*(b[2] + 10.0*rs*a[2])); *C_xc = n0/(1000.0*d0); if(order < 1) return; n1 = a[1] + 2.0*rs*a[2]; d1 = b[1] + 2.0*rs*b[2] + 10.0*3.0*rs*rs*a[2]; *drs = (n1*d0 - n0*d1)/(1000.0*d0*d0); if(order < 2) return; n2 = 2.0*a[2]; d2 = 2.0*b[2] + 10.0*3.0*2.0*rs*a[2]; *d2rs = (2.0*n0*d1*d1 - 2.0*d0*d1*n1 - d0*n0*d2 + d0*d0*n2)/(1000.0*d0*d0*d0); } static void H1_eq15(int order, FLOAT rs, FLOAT g, FLOAT t, FLOAT *H1, FLOAT *dH1drs, FLOAT *dH1dg, FLOAT *dH1dt, FLOAT *d2H1drs2, FLOAT *d2H1dg2, FLOAT *d2H1dt2, FLOAT *d2H1dgrs, FLOAT *d2H1dtrs, FLOAT *d2H1dgt) { const FLOAT C_xc0 = 2.568e-3, C_x = -0.001667; const FLOAT a1 = -100.0*0.663436439606450070377435073068; /* -100*4/Pi (4/(9 Pi))^(1/3) */ FLOAT g3, g4, t2, C_xc; FLOAT p1, dp1drs, dp1dg, dp1dt, d2p1drs2, d2p1dgrs, d2p1dtrs, d2p1dg2, d2p1dgt, d2p1dt2; FLOAT p2, dp2drs, d2p2drs2; g3 = g*g*g; g4 = g3*g; t2 = t*t; p1 = a1*rs*g4*t2; p1 = EXP(p1); Rasold_Geldart_C_xc(order, rs, &C_xc, &dp2drs, &d2p2drs2); p2 = C_xc - C_xc0 - 3.0*C_x/7.0; *H1 = pw91_nu*p2*g3*t2*p1; if(order < 1) return; dp1drs = a1*g4*t2*p1; dp1dg = a1*rs*4.0*g3*t2*p1; dp1dt = a1*rs*g4*2.0*t*p1; *dH1drs = pw91_nu*g3*t2*(dp2drs*p1 + p2*dp1drs); *dH1dg = pw91_nu*p2*t2*(3.0*g*g*p1 + g3*dp1dg); *dH1dt = pw91_nu*p2*g3*(2.0*t*p1 + t2*dp1dt); if(order < 2) return; d2p1drs2 = a1*g4*t2*dp1drs; d2p1dgrs = a1*t2*(4.0*g3*p1 + g4*dp1dg); d2p1dtrs = a1*g4*(2.0*t *p1 + t2*dp1dt); d2p1dg2 = a1*rs*t2*4.0*(3.0*g*g*p1 + g3*dp1dg); d2p1dgt = a1*rs*4.0*g3*(2.0*t*p1 + t2*dp1dt); d2p1dt2 = a1*rs*g4*2.0*(p1 + t*dp1dt); *d2H1drs2 = pw91_nu*g3*t2*(d2p2drs2*p1 + 2.0*dp2drs*dp1drs + p2*d2p1drs2); *d2H1dgrs = pw91_nu*t2*(3.0*g*g*(dp2drs*p1 + p2*dp1drs) + g3*(dp2drs*dp1dg + p2*d2p1dgrs)); *d2H1dtrs = pw91_nu*g3*(2.0*t *(dp2drs*p1 + p2*dp1drs) + t2*(dp2drs*dp1dt + p2*d2p1dtrs)); *d2H1dg2 = pw91_nu*p2*t2*(6.0*g*p1 + 6.0*g*g*dp1dg + g3*d2p1dg2); *d2H1dgt = pw91_nu*p2*(2.0*t*(3.0*g*g*p1 + g3*dp1dg) + t2*(3.0*g*g*dp1dt + g3*d2p1dgt)); *d2H1dt2 = pw91_nu*p2*g3*(2.0*p1 + 4.0*t*dp1dt + t2*d2p1dt2); } void XC(gga_c_pw91_func) (const XC(func_type) *p, XC(gga_work_c_t) *r) { FLOAT g, dgdz, d2gdz2; FLOAT t, dtdrs, dtdxt, dtdg, d2tdrs2, d2tdrsxt, d2tdg2, d2tdgrs, d2tdxtg; FLOAT H0, dH0dec, dH0dg, dH0dt, d2H0dec2, d2H0dg2, d2H0dt2, d2H0dgec, d2H0dtec, d2H0dgt; FLOAT H1, dH1drs, dH1dg, dH1dt, d2H1drs2, d2H1dg2, d2H1dt2, d2H1dgrs, d2H1dtrs, d2H1dgt; XC(lda_work_t) pw; FLOAT tconv, auxp, auxm; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); tconv = 4.0*M_CBRT2; auxp = CBRT(1.0 + r->zeta); auxm = CBRT(1.0 - r->zeta); g = 0.5*(auxp*auxp + auxm*auxm); /* g is called phi in PBE */ t = r->xt/(tconv*g*pw.rs[0]); H0_eq13(r->order, pw.zk, g, t, &H0, &dH0dec, &dH0dg, &dH0dt, &d2H0dec2, &d2H0dg2, &d2H0dt2, &d2H0dgec, &d2H0dtec, &d2H0dgt); H1_eq15(r->order, r->rs, g, t, &H1, &dH1drs, &dH1dg, &dH1dt, &d2H1drs2, &d2H1dg2, &d2H1dt2, &d2H1dgrs, &d2H1dtrs, &d2H1dgt); r->f = pw.zk + H0 + H1; if(r->order < 1) return; dgdz = 0.0; if(auxp > p->info->min_zeta) dgdz += 1/auxp; if(auxm > p->info->min_zeta) dgdz -= 1/auxm; dgdz *= 1.0/3.0; dtdrs = -r->xt/(2.0*tconv*g*r->rs*pw.rs[0]); dtdxt = t/r->xt; dtdg = -t/g; r->dfdrs = dH1drs + (1.0 + dH0dec)*pw.dedrs + (dH0dt + dH1dt)*dtdrs; r->dfdz = (1.0 + dH0dec)*pw.dedz + (dH0dg + dH1dg + (dH0dt + dH1dt)*dtdg)*dgdz; r->dfdxt = (dH0dt + dH1dt)*dtdxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2gdz2 = 0.0; if(auxp > p->info->min_zeta) d2gdz2 += 1.0/((1.0 + r->zeta)*auxp); if(auxm > p->info->min_zeta) d2gdz2 += 1.0/((1.0 - r->zeta)*auxm); d2gdz2 *= -1.0/9.0; d2tdrs2 = 3.0*r->xt/(4.0*tconv*g*pw.rs[2]*pw.rs[0]); d2tdrsxt = dtdrs/r->xt; d2tdg2 = -2.0*dtdg/g; d2tdgrs = -dtdrs/g; d2tdxtg = dtdg/r->xt; r->d2fdrs2 = d2H1drs2 + d2H1dtrs*dtdrs + (1.0 + dH0dec)*pw.d2edrs2 + d2H0dec2*pw.dedrs*pw.dedrs + 2.0*d2H0dtec*pw.dedrs*dtdrs + (d2H0dt2 + d2H1dt2)*dtdrs*dtdrs + (dH0dt + dH1dt)*d2tdrs2; r->d2fdrsz = (1.0 + dH0dec)*pw.d2edrsz + pw.dedrs*(d2H0dec2*pw.dedz + dgdz*(d2H0dtec*dtdg + d2H0dgec)) + (d2H1dgrs + d2H1dtrs*dtdg)*dgdz + (dH0dt + dH1dt)*dgdz*d2tdgrs + dtdrs*(d2H0dtec*pw.dedz + dgdz*((d2H0dt2 + d2H1dt2)*dtdg + d2H0dgt + d2H1dgt)); r->d2fdrsxt = d2H1dtrs*dtdxt + dtdxt*(d2H0dtec*pw.dedrs + (d2H0dt2 + d2H1dt2)*dtdrs) + (dH0dt + dH1dt)*d2tdrsxt; r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = (1.0 + dH0dec)*pw.d2edz2 + d2H0dec2*pw.dedz*pw.dedz + (dH0dt + dH1dt)*(dtdg*d2gdz2 + d2tdg2*dgdz*dgdz) + (dH0dg + dH1dg)*d2gdz2 + 2.0*dgdz*pw.dedz*(d2H0dtec*dtdg + d2H0dgec) + dgdz*dgdz*((d2H0dt2 + d2H1dt2)*dtdg*dtdg + 2.0*(d2H0dgt + d2H1dgt)*dtdg + d2H0dg2 + d2H1dg2); r->d2fdzxt = (dH0dt + dH1dt)*d2tdxtg*dgdz + dtdxt*(d2H0dtec*pw.dedz + dgdz*((d2H0dt2 + d2H1dt2)*dtdg + d2H0dgt + d2H1dgt)); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = (d2H0dt2 + d2H1dt2)*dtdxt*dtdxt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #define func XC(gga_c_pw91_func) #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_pw91) = { XC_GGA_C_PW91, XC_CORRELATION, "Perdew & Wang 91", XC_FAMILY_GGA, {&xc_ref_Perdew1991, &xc_ref_Perdew1992_6671, &xc_ref_Perdew1992_6671_err, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pw91_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/gga_x_2d_b86.c0000664000175000017500000000344312706113517012631 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_2D_B86 128 /* Becke 86 Xalpha,beta,gamma */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT beta=0.002105, gamma=0.000119; FLOAT f1, f2, df1, df2, d2f1, d2f2; f1 = 1.0 + beta*x*x; f2 = 1.0 + gamma*x*x; *f = f1/f2; if(order < 1) return; df1 = 2.0*beta*x; df2 = 2.0*gamma*x; *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f1 = 2.0*beta; d2f2 = 2.0*gamma; *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_b86) = { XC_GGA_X_2D_B86, XC_EXCHANGE, "Becke 86 in 2D", XC_FAMILY_GGA, {&xc_ref_Vilhena2014, NULL, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-18, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/xc-info.c0000664000175000017500000000776112706113517012052 00000000000000/* Copyright (C) 2014 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "xc.h" const char *get_kind(const xc_func_type *func) { switch(func->info->kind) { case(XC_EXCHANGE): return "XC_EXCHANGE"; case(XC_CORRELATION): return "XC_CORRELATION"; case(XC_EXCHANGE_CORRELATION): return "XC_EXCHANGE_CORRELATION"; case(XC_KINETIC): return "XC_KINETIC"; default: printf("Internal error in get_kind.\n"); return ""; } } const char *get_family(const xc_func_type *func) { switch(func->info->family) { case(XC_FAMILY_UNKNOWN): return "XC_FAMILY_UNKNOWN"; case(XC_FAMILY_LDA): return "XC_FAMILY_LDA"; case(XC_FAMILY_GGA): return "XC_FAMILY_GGA"; case(XC_FAMILY_MGGA): return "XC_FAMILY_MGGA"; case(XC_FAMILY_LCA): return "XC_FAMILY_LCA"; case(XC_FAMILY_OEP): return "XC_FAMILY_OEP"; case(XC_FAMILY_HYB_GGA): return "XC_FAMILY_HYB_GGA"; case(XC_FAMILY_HYB_MGGA): return "XC_FAMILY_HYB_MGGA"; default: printf("Internal error in get_family.\n"); return ""; } } int main(int argc, char **argv) { if(argc!=2) { printf("Usage: %s [ func_id | func_name ]\n",argv[0]); return 1; } int i, func_id, error; xc_func_type func; char *fname; /* Is functional defined by a string constant? */ if(isalpha(argv[1][0])) func_id = XC(functional_get_number)(argv[1]); else func_id = atoi(argv[1]); /* Initialize functional */ error = xc_func_init(&func, func_id, XC_UNPOLARIZED); if(error) { printf("Functional '%s' not found.\n", argv[1]); return 1; } /* Get functional name */ fname = XC(functional_get_name)(func_id); /* Print out info */ printf("%10s: %-20i\t%10s: %-25s\n","func_id", func_id, "name", fname); printf("%10s: %-20s\t%10s: %-25s\n","family", get_family(&func), "kind", get_kind(&func)); printf("%10s: %s\n","comment", func.info->name); /* Print out hybrid exchange info */ if(func.info->family==XC_FAMILY_HYB_GGA || func.info->family==XC_FAMILY_HYB_MGGA) { /* Range separation? */ int rangesep=0; if(func.info->flags & XC_FLAGS_HYB_CAM) rangesep++; if(func.info->flags & XC_FLAGS_HYB_CAMY) rangesep++; if(func.info->flags & XC_FLAGS_HYB_LC) rangesep++; if(func.info->flags & XC_FLAGS_HYB_LCY) rangesep++; if(rangesep) { double alpha, beta, omega; XC(hyb_cam_coef(&func,&omega,&alpha,&beta)); printf("\nThis is a range separated hybrid functional with range separation constant % .3f,\n",omega); printf("and %4.1f%% short-range and %4.1f%% long-range exact exchange.\n",(alpha+beta)*100,(alpha)*100); } else { double alpha=XC(hyb_exx_coef(&func)); printf("\nThis is a global hybrid functional with %4.1f%% of exact exchange.\n",alpha*100); } } else { if(func.info->kind == XC_EXCHANGE || func.info->kind == XC_EXCHANGE_CORRELATION) printf("\nThis is a pure functional with no exact exchange.\n"); } printf("\nReference(s):\n"); for(i=0; i<5; i++){ if(func.info->refs[i]==NULL) break; printf("%s", func.info->refs[i]->ref); if(strlen(func.info->refs[i]->doi) > 0){ printf(" (%s)", func.info->refs[i]->doi); } printf("\n"); } /* Free memory */ XC(func_end)(&func); free(fname); return 0; } libxc-3.0.0/src/string_f.h0000664000175000017500000000630712706113517012322 00000000000000/* Copyright (C) 2003 M. Marques, A. Castro, A. Rubio, G. Bertsch This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. $Id: string_f.h 12319 2016-04-20 00:28:01Z dstrubbe $ */ /* --------------------- Fortran to C string compatibility ---------------------- */ #include #if defined(_CRAY) #include #define to_c_str(f, c) { \ char *fc; int slen; \ fc = _fcdtocp(f); \ for(slen=_fcdlen(f)-1; slen>=0 && fc[slen]==' '; slen--); \ slen++; \ c = (char *)malloc(slen+1); \ strncpy(c, _fcdtocp(f), slen); \ c[slen] = '\0'; \ } #define to_f_str(c, f) { \ char *fc; int flen, clen, i; \ flen = _fcdlen(f); \ fc = _fcdtocp(f); \ clen = strlen(c); \ for(i=0; i=0; ll--) \ if(f[ll] != ' ') break; \ ll++; \ c = (char *)malloc((ll+1)*sizeof(char)); \ for(i=0; i #include #include #include "util.h" #define XC_MGGA_X_M08_HX 219 /* Worker for M08-HX functional */ #define XC_MGGA_X_M08_SO 220 /* Worker for M08-SO functional */ #define XC_MGGA_X_M11 225 /* Worker for M11 functional */ #define XC_MGGA_X_M11_L 226 /* M11-L functional from Minnesota */ #define XC_HYB_MGGA_XC_M08_HX 460 /* M08-HX functional from Minnesota */ #define XC_HYB_MGGA_XC_M08_SO 461 /* M08-SO functional from Minnesota */ #define XC_HYB_MGGA_XC_M11 462 /* M11 functional from Minnesota */ static const FLOAT a_m08_hx[12] = { 1.3340172e+00, -9.4751087e+00, -1.2541893e+01, 9.1369974e+00, 3.4717204e+01, 5.8831807e+01, 7.1369574e+01, 2.3312961e+01, 4.8314679e+00, -6.5044167e+00, -1.4058265e+01, 1.2880570e+01 }; static const FLOAT b_m08_hx[12] = { -8.5631823e-01, 9.2810354e+00, 1.2260749e+01, -5.5189665e+00, -3.5534989e+01, -8.2049996e+01, -6.8586558e+01, 3.6085694e+01, -9.3740983e+00, -5.9731688e+01, 1.6587868e+01, 1.3993203e+01 }; static const FLOAT a_m08_so[12] = { -3.4888428e-01, -5.8157416e+00, 3.7550810e+01, 6.3727406e+01, -5.3742313e+01, -9.8595529e+01, 1.6282216e+01, 1.7513468e+01, -6.7627553e+00, 1.1106658e+01, 1.5663545e+00, 8.7603470e+00 }; static const FLOAT b_m08_so[12] = { 7.8098428e-01, 5.4538178e+00, -3.7853348e+01, -6.2295080e+01, 4.6713254e+01, 8.7321376e+01, 1.6053446e+01, 2.0126920e+01, -4.0343695e+01, -5.8577565e+01, 2.0890272e+01, 1.0946903e+01 }; static const FLOAT a_m11[12] = { -0.18399900e+00, -1.39046703e+01, 1.18206837e+01, 3.10098465e+01, -5.19625696e+01, 1.55750312e+01, -6.94775730e+00, -1.58465014e+02, -1.48447565e+00, 5.51042124e+01, -1.34714184e+01, 0.00000000e+00 }; static const FLOAT b_m11[12] = { 0.75599900e+00, 1.37137944e+01, -1.27998304e+01, -2.93428814e+01, 5.91075674e+01, -2.27604866e+01, -1.02769340e+01, 1.64752731e+02, 1.85349258e+01, -5.56825639e+01, 7.47980859e+00, 0.00000000e+00 }; static const FLOAT a_m11_l[12] = { 8.121131e-01, 1.738124e+01, 1.154007e+00, 6.869556e+01, 1.016864e+02, -5.887467e+00, 4.517409e+01, -2.773149e+00, -2.617211e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT b_m11_l[12] = { 1.878869e-01, -1.653877e+01, 6.755753e-01, -7.567572e+01, -1.040272e+02, 1.831853e+01, -5.573352e+01, -3.520210e+00, 3.724276e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT c_m11_l[12] = { -4.386615e-01, -1.214016e+02, -1.393573e+02, -2.046649e+00, 2.804098e+01, -1.312258e+01, -6.361819e+00, -8.055758e-01, 3.736551e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT d_m11_l[12] = { 1.438662e+00, 1.209465e+02, 1.328252e+02, 1.296355e+01, 5.854866e+00, -3.378162e+00, -4.423393e+01, 6.844475e+00, 1.949541e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; typedef struct{ const FLOAT *a, *b; int LC; } mgga_x_m08_params; static void mgga_x_m08_init(XC(func_type) *p) { mgga_x_m08_params *params; assert(p != NULL); p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_X_RPBE, p->nspin); XC(gga_x_pbe_set_params) (p->func_aux[0], 0.804, 0.21951); XC(gga_x_rpbe_set_params) (p->func_aux[1], 0.552, 10.0/81.0); assert(p->params == NULL); p->params = malloc(sizeof(mgga_x_m08_params)); params = (mgga_x_m08_params *) (p->params); switch(p->info->number){ case XC_MGGA_X_M08_HX: params->a = a_m08_hx; params->b = b_m08_hx; params->LC = 0; break; case XC_MGGA_X_M08_SO: params->a = a_m08_so; params->b = b_m08_so; params->LC = 0; break; case XC_MGGA_X_M11: params->a = a_m11; params->b = b_m11; params->LC = 1; p->cam_omega = 0.25; break; case XC_MGGA_X_M11_L: params->a = a_m11_l; params->b = b_m11_l; params->LC = 1; p->cam_omega = 0.25; break; default: fprintf(stderr, "Internal error in mgga_x_m08\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { const FLOAT sign[2] = {1.0, -1.0}; mgga_x_m08_params *params; int is; FLOAT ep_f, ep_dfdx, ep_d2fdx2, er_f, er_dfdx, er_d2fdx2; FLOAT fw1, fw2, fw3, fw4, dfw1dt, dfw2dt, dfw3dt, dfw4dt; FLOAT cnst_rs, opz, opz13, rss, ex, drssdrs, drssdz, dexdrss, dexdz; FLOAT a_cnst, f_aa, df_aa; assert(pt != NULL && pt->params != NULL); params = (mgga_x_m08_params *) (pt->params); cnst_rs = CBRT(4.0*M_PI/3.0); r->f = 0.0; if(r->order >= 1) r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = r->dfdts[0] = r->dfdts[1] = 0.0; for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(opz < pt->info->min_zeta) continue; opz13 = CBRT(opz); rss = r->rs*M_CBRT2/opz13; XC(gga_x_pbe_enhance) (pt->func_aux[0], r->order, r->xs[is], &ep_f, &ep_dfdx, &ep_d2fdx2, NULL); XC(gga_x_rpbe_enhance)(pt->func_aux[1], r->order, r->xs[is], &er_f, &er_dfdx, &er_d2fdx2, NULL); XC(mgga_series_w)(r->order, 12, params->a, r->ts[is], &fw1, &dfw1dt); XC(mgga_series_w)(r->order, 12, params->b, r->ts[is], &fw2, &dfw2dt); if(pt->info->number == XC_MGGA_X_M11_L){ XC(mgga_series_w)(r->order, 12, c_m11_l, r->ts[is], &fw3, &dfw3dt); XC(mgga_series_w)(r->order, 12, d_m11_l, r->ts[is], &fw4, &dfw4dt); } if(params->LC == 1){ a_cnst = CBRT(2.0/(9.0*M_PI))*pt->cam_omega/2.0; XC(lda_x_attenuation_function)(XC_RSF_ERF, r->order, a_cnst*rss, &f_aa, &df_aa, NULL, NULL); df_aa *= a_cnst; }else{ f_aa = 1.0; df_aa = 0.0; } ex = -X_FACTOR_C*opz/(2.0*cnst_rs*rss); r->f += ex*f_aa*(ep_f*fw1 + er_f*fw2); if(pt->info->number == XC_MGGA_X_M11_L){ r->f += ex*(1.0 - f_aa)*(ep_f*fw3 + er_f*fw4); } if(r->order < 1) continue; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*rss/(3.0*opz); dexdrss = -ex/rss; dexdz = sign[is]*ex/opz; r->dfdrs += (dexdrss*f_aa + ex*df_aa)*drssdrs*(ep_f*fw1 + er_f*fw2); r->dfdz += (dexdz*f_aa + (dexdrss*f_aa + ex*df_aa)*drssdz) *(ep_f*fw1 + er_f*fw2); r->dfdxs[is] = ex*f_aa*(ep_dfdx*fw1 + er_dfdx*fw2); r->dfdts[is] = ex*f_aa*(ep_f*dfw1dt + er_f*dfw2dt); if(pt->info->number == XC_MGGA_X_M11_L){ r->dfdrs += (dexdrss*(1.0 - f_aa) - ex*df_aa)*drssdrs*(ep_f*fw3 + er_f*fw4); r->dfdz += (dexdz*(1.0 - f_aa) + (dexdrss*(1.0 - f_aa) - ex*df_aa)*drssdz) *(ep_f*fw3 + er_f*fw4); r->dfdxs[is] += ex*(1.0 - f_aa)*(ep_dfdx*fw3 + er_dfdx*fw4); r->dfdts[is] += ex*(1.0 - f_aa)*(ep_f*dfw3dt + er_f*dfw4dt); } if(r->order < 2) continue; } } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_x_m08_hx) = { XC_MGGA_X_M08_HX, XC_EXCHANGE, "Worker for hyb_mgga_x_m08_hx", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_1849, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_x_m08_so) = { XC_MGGA_X_M08_SO, XC_EXCHANGE, "Worker for hyb_mgga_x_m08_so", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_1849, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_x_m11) = { XC_MGGA_X_M11, XC_EXCHANGE, "Worker for hyb_mgga_xc_m11", XC_FAMILY_MGGA, {&xc_ref_Peverati2011_2810, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_x_m11_l) = { XC_MGGA_X_M11_L, XC_EXCHANGE, "Minnesota M11-L exchange functional", XC_FAMILY_MGGA, {&xc_ref_Peverati2012_117, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_c, }; static void hyb_mgga_xc_m08_hx_init(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M08_HX, XC_MGGA_C_M08_HX}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.5223; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m08_hx) = { XC_HYB_MGGA_XC_M08_HX, XC_EXCHANGE_CORRELATION, "Minnesota M08-HX hybrid functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2008_1849, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, hyb_mgga_xc_m08_hx_init, NULL, NULL, NULL, NULL }; static void hyb_mgga_xc_m08_so_init(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M08_SO, XC_MGGA_C_M08_SO}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.5679; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m08_so) = { XC_HYB_MGGA_XC_M08_SO, XC_EXCHANGE_CORRELATION, "Minnesota M08-SO hybrid functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Zhao2008_1849, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, hyb_mgga_xc_m08_so_init, NULL, NULL, NULL, NULL }; static void hyb_mgga_xc_m11_init(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M11, XC_MGGA_C_M11}; static FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 1.0; p->cam_beta = -(1.0 - 0.428); p->cam_omega = 0.25; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m11) = { XC_HYB_MGGA_XC_M11, XC_EXCHANGE_CORRELATION, "Minnesota M11 hybrid functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Peverati2011_2810, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, hyb_mgga_xc_m11_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/gga_x_airy.c0000664000175000017500000001027612706113517012613 00000000000000/* Copyright (C) 2008 Georg Madsen This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_AIRY 192 /* Constantin et al based on the Airy gas */ #define XC_GGA_X_LAG 193 /* Local Airy Gas */ static void gga_x_airy_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_X_AIRY: p->func = 0; break; case XC_GGA_X_LAG: p->func = 1; break; default: fprintf(stderr, "Internal error in gga_x_airy\n"); exit(1); } } void XC(gga_x_airy_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static FLOAT a1 = 0.041106, a2 = 2.626712, a3 = 0.092070, a4 = 0.657946, a5 = 133.983631, a6 = 3.217063, a7 = 136.707378, a8 = 3.223476, a9 = 2.675484, a10 = 3.473804; FLOAT ss, ssa2, ssa6, ssa8, ssa10; FLOAT den1, aux1, num1, den2, num2; FLOAT dden1, daux1, dnum1, dden2, dnum2; FLOAT d2den1, d2aux1, d2num1, d2den2, d2num2; FLOAT d3den1, d3aux1, d3num1, d3den2, d3num2; ss = X2S*x; ssa2 = POW(ss, a2); ssa6 = POW(ss, a6); ssa8 = POW(ss, a8); ssa10 = POW(ss, a10); num1 = a1*ssa2; aux1 = 1.0 + a3*ssa2; den1 = POW(aux1, a4); *f = num1/den1; if(p->func == 0){ num2 = 1.0 - a5*ssa6 + a7*ssa8; den2 = 1.0 + a9*ssa10; *f += num2/den2; } if(order < 1) return; dnum1 = a2*num1/ss; daux1 = a3*a2*ssa2/ss; dden1 = a4*daux1*den1/aux1; *dfdx = DFRACTION(num1, dnum1, den1, dden1); if(p->func == 0){ dnum2 = -a5*a6*ssa6/ss + a7*a8*ssa8/ss; dden2 = a9*a10*ssa10/ss; *dfdx += DFRACTION(num2, dnum2, den2, dden2); } *dfdx *= X2S; if(order < 2) return; d2num1 = (a2 - 1.0)*dnum1/ss; d2aux1 = (a2 - 1.0)*daux1/ss; d2den1 = a4*den1/(aux1*aux1) * ((a4 - 1.0)*daux1*daux1 + aux1*d2aux1); *d2fdx2 = D2FRACTION(num1, dnum1, d2num1, den1, dden1, d2den1); if(p->func == 0){ d2num2 = -a5*a6*(a6 - 1.0)*ssa6/(ss*ss) + a7*a8*(a8 - 1.0)*ssa8/(ss*ss); d2den2 = (a10 - 1.0)*dden2/ss; *d2fdx2 += D2FRACTION(num2, dnum2, d2num2, den2, dden2, d2den2); } *d2fdx2 *= X2S*X2S; if(order < 3) return; d3num1 = (a2 - 2.0)*d2num1/ss; d3aux1 = (a2 - 1.0)*d2aux1/ss; d3den1 = a4*den1/(aux1*aux1*aux1) * ((a4 - 1.0)*daux1*((a4 - 2.0)*daux1*daux1 + 3.0*aux1*d2aux1) + aux1*aux1*d3aux1); *d3fdx3 = D3FRACTION(num1, dnum1, d2num1, d3num1, den1, dden1, d2den1, d3den1); if(p->func == 0){ d3num2 = -a5*a6*(a6 - 1.0)*(a6 - 2.0)*ssa6/(ss*ss*ss) + a7*a8*(a8 - 1.0)*(a8 - 2.0)*ssa8/(ss*ss*ss); d3den2 = (a10 - 2.0)*d2den2/ss; *d3fdx3 += D3FRACTION(num2, dnum2, d2num2, d3num2, den2, dden2, d2den2, d3den2); } *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_airy_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_airy) = { XC_GGA_X_AIRY, XC_EXCHANGE, "Constantin et al based on the Airy gas", XC_FAMILY_GGA, {&xc_ref_Constantin2009_035125, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_airy_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_lag) = { XC_GGA_X_LAG, XC_EXCHANGE, "Local Airy Gas", XC_FAMILY_GGA, {&xc_ref_Vitos2000_10046, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_airy_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/mgga_c_vsxc.c0000664000175000017500000003114312706113517012756 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_VSXC 232 /* VSxc from Van Voorhis and Scuseria (correlation part) */ #define XC_MGGA_C_M05 237 /* Worker for M05 functional */ #define XC_MGGA_C_M05_2X 238 /* Worker for M05-2X functional */ #define XC_MGGA_C_M06_L 233 /* M06-Local functional from Minnesota */ #define XC_MGGA_C_M06_HF 234 /* Worker for M06-HF functional */ #define XC_MGGA_C_M06 235 /* Worker for M06 functional */ #define XC_MGGA_C_M06_2X 236 /* Worker for M06-2X functional */ #define XC_MGGA_C_DLDF 37 /* Dispersionless Density Functional */ static const FLOAT vsxc_dab[6] = { 7.035010e-01, 7.694574e-03, 5.152765e-02, 3.394308e-05, -1.269420e-03, 1.296118e-03}; static const FLOAT vsxc_dss[6] = { 3.270912e-01, -3.228915e-02, -2.942406e-02, 2.134222e-03, -5.451559e-03, 1.577575e-02}; static const FLOAT m05_cab[5] = { 1.00000e0, 3.78569e0, -14.15261e0, -7.46589e0, 17.94491e0}; static const FLOAT m05_css[5] = { 1.00000e0, 3.77344e0, -26.04463e0, 30.69913e0, -9.22695e0}; static const FLOAT m052x_cab[5] = { 1.00000e0, 1.09297e0, -3.79171e0, 2.82810e0, -10.58909e0}; static const FLOAT m052x_css[5] = { 1.00000e0, -3.05430e0, 7.61854e0, 1.47665e0, -11.92365e0}; static const FLOAT m06l_cab[5] = { 6.042374e-01, 1.776783e+02, -2.513252e+02, 7.635173e+01, -1.255699e+01}; static const FLOAT m06l_css[5] = { 5.349466e-01, 5.396620e-01, -3.161217e+01, 5.149592e+01, -2.919613e+01}; static const FLOAT m06l_dab[6] = { 3.957626e-01, -5.614546e-01, 1.403963e-02, 9.831442e-04, -3.577176e-03, 0.000000e+00}; static const FLOAT m06l_dss[6] = { 4.650534e-01, 1.617589e-01, 1.833657e-01, 4.692100e-04, -4.990573e-03, 0.000000e+00}; static const FLOAT m06hf_cab[5] = { 1.674634e+00, 5.732017e+01, 5.955416e+01, -2.311007e+02, 1.255199e+02}; static const FLOAT m06hf_css[5] = { 1.023254e-01, -2.453783e+00, 2.913180e+01, -3.494358e+01, 2.315955e+01}; static const FLOAT m06hf_dab[6] = {-6.746338e-01, -1.534002e-01, -9.021521e-02, -1.292037e-03, -2.352983e-04, 0.000000e+00}; static const FLOAT m06hf_dss[6] = { 8.976746e-01, -2.345830e-01, 2.368173e-01, -9.913890e-04, -1.146165e-02, 0.000000e+00}; static const FLOAT m06_cab[5] = { 3.741539e+00, 2.187098e+02, -4.531252e+02, 2.936479e+02, -6.287470e+01}; static const FLOAT m06_css[5] = { 5.094055e-01, -1.491085e+00, 1.723922e+01, -3.859018e+01, 2.845044e+01}; static const FLOAT m06_dab[6] = {-2.741539e+00, -6.720113e-01, -7.932688e-02, 1.918681e-03, -2.032902e-03, 0.000000e+00}; static const FLOAT m06_dss[6] = { 4.905945e-01, -1.437348e-01, 2.357824e-01, 1.871015e-03, -3.788963e-03, 0.000000e+00}; static const FLOAT m062x_cab[5] = { 8.833596e-01, 3.357972e+01, -7.043548e+01, 4.978271e+01, -1.852891e+01}; static const FLOAT m062x_css[5] = { 3.097855e-01, -5.528642e+00, 1.347420e+01, -3.213623e+01, 2.846742e+01}; static const FLOAT m062x_dab[6] = { 1.166404e-01, -9.120847e-02, -6.726189e-02, 6.720580e-05, 8.448011e-04, 0.000000e+00}; static const FLOAT m062x_dss[6] = { 6.902145e-01, 9.847204e-02, 2.214797e-01, -1.968264e-03, -6.775479e-03, 0.000000e+00}; static const FLOAT dldf_cab[5] = { 1.00000e0, 5.9515308, -11.1602877, 0.0, 0.0}; static const FLOAT dldf_css[5] = { 1.00000e0, -2.5960897, 2.2233793, 0.0, 0.0}; typedef struct{ const FLOAT *cab, *css, *dab, *dss; FLOAT alpha_ab, alpha_ss, gamma_ab, gamma_ss; } mgga_c_m06l_params; static void mgga_c_vsxc_init(XC(func_type) *p) { mgga_c_m06l_params *params; assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, XC_POLARIZED); assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_c_m06l_params)); params = (mgga_c_m06l_params *)p->params; switch(p->info->number){ case XC_MGGA_C_VSXC: params->cab = params->css = NULL; params->alpha_ab = 0.00304966; params->dab = vsxc_dab; params->alpha_ss = 0.00515088; params->dss = vsxc_dss; break; case XC_MGGA_C_M05: params->gamma_ab = 0.0031; params->cab = m05_cab; params->gamma_ss = 0.06; params->css = m05_css; params->dab = params->dss = NULL; break; case XC_MGGA_C_M05_2X: params->gamma_ab = 0.0031; params->cab = m052x_cab; params->gamma_ss = 0.06; params->css = m052x_css; params->dab = params->dss = NULL; break; case XC_MGGA_C_M06_L: params->gamma_ab = 0.0031; params->cab = m06l_cab; params->gamma_ss = 0.06; params->css = m06l_css; params->alpha_ab = 0.00304966; params->dab = m06l_dab; params->alpha_ss = 0.00515088; params->dss = m06l_dss; break; case XC_MGGA_C_M06_HF: params->gamma_ab = 0.0031; params->cab = m06hf_cab; params->gamma_ss = 0.06; params->css = m06hf_css; params->alpha_ab = 0.00304966; params->dab = m06hf_dab; params->alpha_ss = 0.00515088; params->dss = m06hf_dss; break; case XC_MGGA_C_M06: params->gamma_ab = 0.0031; params->cab = m06_cab; params->gamma_ss = 0.06; params->css = m06_css; params->alpha_ab = 0.00304966; params->dab = m06_dab; params->alpha_ss = 0.00515088; params->dss = m06_dss; break; case XC_MGGA_C_M06_2X: params->gamma_ab = 0.0031; params->cab = m062x_cab; params->gamma_ss = 0.06; params->css = m062x_css; params->alpha_ab = 0.00304966; params->dab = m062x_dab; params->alpha_ss = 0.00515088; params->dss = m062x_dss; break; case XC_MGGA_C_DLDF: params->gamma_ab = 0.0031; params->cab = dldf_cab; params->gamma_ss = 0.06; params->css = dldf_css; params->dab = params->dss = NULL; break; default: fprintf(stderr, "Internal error in mgga_c_vsxc\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static const FLOAT tmin = 0.5e-10; static const FLOAT sign[2] = {1.0, -1.0}; mgga_c_m06l_params *params; XC(lda_work_t) LDA[3]; FLOAT opz, dd, g, dgdx, d2gdx2, h, dhdx, dhdt, aux, x_tot, dx_totdxs[2], ddddxs, ddddts; int is; assert(pt!=NULL && pt->params != NULL); params = (mgga_c_m06l_params *)pt->params; /* first we get the parallel and perpendicular LDAS */ XC(lda_stoll) (pt->func_aux[0], XC(lda_c_pw_func), r->dens, r->zeta, r->order, LDA); /* initialize to zero */ r->f = 0.0; if(r->order >= 1){ r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = r->dfdxt = 0.0; r->dfdus[0] = r->dfdus[1] = r->dfdts[0] = r->dfdts[1] = 0.0; } if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = r->d2fdxtxs[1] = r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } /* now we calculate the g functions for exchange and parallel correlation */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(r->dens*opz < 2.0*pt->info->min_dens) continue; if(params->dss == NULL){ h = dhdx = dhdt = 0.0; }else{ XC(mgga_x_gvt4_func)(r->order, r->xs[is], 2.0*(r->ts[is] - K_FACTOR_C), params->alpha_ss, params->dss, &h, &dhdx, &dhdt); } if(params->css == NULL){ g = dgdx = 0.0; }else{ XC(mgga_b97_func_g)(params->css, params->gamma_ss, r->xs[is], r->order, &g, &dgdx, &d2gdx2); } dd = (r->ts[is] > tmin) ? 1.0 - r->xs[is]*r->xs[is]/(8.0*r->ts[is]) : 0.0; r->f += LDA[is].zk*dd*(g + h); if(r->order < 1) continue; if(r->ts[is] > tmin){ ddddxs = -2.0*r->xs[is]/(8.0*r->ts[is]); ddddts = r->xs[is]*r->xs[is]/(8.0*r->ts[is]*r->ts[is]); }else ddddxs = ddddts = 0.0; r->dfdrs += LDA[is].dedrs*dd*(g + h); r->dfdz += LDA[is].dedz *dd*(g + h); r->dfdxs[is] += LDA[is].zk*(ddddxs*(g + h) + dd*(dgdx + dhdx)); r->dfdts[is] += LDA[is].zk*(ddddts*(g + h) + 2.0*dd*dhdt); } /* and now we add the opposite-spin contribution */ aux = r->xs[0]*r->xs[0] + r->xs[1]*r->xs[1]; x_tot = SQRT(aux); if(params->dab == NULL){ h = dhdx = dhdt = 0.0; }else{ XC(mgga_x_gvt4_func)(r->order, x_tot, 2.0*(r->ts[0] + r->ts[1] - 2.0*K_FACTOR_C), params->alpha_ab, params->dab, &h, &dhdx, &dhdt); } if(params->cab == NULL){ g = dgdx = 0.0; }else{ XC(mgga_b97_func_g)(params->cab, params->gamma_ab, x_tot, r->order, &g, &dgdx, &d2gdx2); } r->f += LDA[2].zk*(g + h); if(r->order < 1) return; dx_totdxs[0] = r->xs[0]/x_tot; dx_totdxs[1] = r->xs[1]/x_tot; r->dfdrs += LDA[2].dedrs*(g + h); r->dfdz += LDA[2].dedz *(g + h); r->dfdxs[0] += LDA[2].zk*(dgdx + dhdx)*dx_totdxs[0]; r->dfdxs[1] += LDA[2].zk*(dgdx + dhdx)*dx_totdxs[1]; r->dfdts[0] += LDA[2].zk*dhdt*2.0; r->dfdts[1] += LDA[2].zk*dhdt*2.0; } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_c_m05) = { XC_MGGA_C_M05, XC_CORRELATION, "Worker for hyb_mgga_xc_m05", XC_FAMILY_MGGA, {&xc_ref_Zhao2005_161103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_c_vsxc_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m05_2x) = { XC_MGGA_C_M05_2X, XC_CORRELATION, "Worker for hyb_mgga_xc_m05_2x", XC_FAMILY_MGGA, {&xc_ref_Zhao2006_364, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_c_vsxc_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_vsxc) = { XC_MGGA_C_VSXC, XC_CORRELATION, "VSXC (correlation part)", XC_FAMILY_MGGA, {&xc_ref_VanVoorhis1998_400, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06_l) = { XC_MGGA_C_M06_L, XC_CORRELATION, "Minnesota M06-L functional", XC_FAMILY_MGGA, {&xc_ref_Zhao2006_194101, &xc_ref_Zhao2008_215, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06_hf) = { XC_MGGA_C_M06_HF, XC_CORRELATION, "Worker for hyb_mgga_xc_m06_hf", XC_FAMILY_MGGA, {&xc_ref_Zhao2006_13126, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06) = { XC_MGGA_C_M06, XC_CORRELATION, "Worker for hyb_mgga_xc_m06", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_215, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06_2x) = { XC_MGGA_C_M06_2X, XC_CORRELATION, "Worker for hyb_mgga_xc_m06_2x", XC_FAMILY_MGGA, {&xc_ref_Zhao2008_215, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_dldf) = { XC_MGGA_C_DLDF, XC_CORRELATION, "Dispersionless Density Functional", XC_FAMILY_MGGA, {&xc_ref_Pernal2009_263201, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; libxc-3.0.0/src/gga_x_optx.c0000664000175000017500000000527412706113517012643 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_OPTX 110 /* Handy & Cohen OPTX 01 */ typedef struct{ FLOAT a, b, gamma; } gga_x_optx_params; static void gga_x_optx_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_optx_params)); XC(gga_x_optx_set_params)(p, 1.05151, 1.43169/X_FACTOR_C, 0.006); } void XC(gga_x_optx_set_params)(XC(func_type) *p, FLOAT a, FLOAT b, FLOAT gamma) { gga_x_optx_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_optx_params *) (p->params); params->a = a; params->b = b; params->gamma = gamma; } void XC(gga_x_optx_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT a, b, gamma; FLOAT num, dnum, d2num, den, u, du, d2u, d3u; assert(p->params != NULL); a = ((gga_x_optx_params *) (p->params))->a; b = ((gga_x_optx_params *) (p->params))->b; gamma = ((gga_x_optx_params *) (p->params))->gamma; num = gamma*x*x; den = 1.0 + num; u = num/den; *f = a + b*u*u; if(order < 1) return; dnum = 2.0*gamma*x; du = DFRACTION(num, dnum, den, dnum); *dfdx = 2.0*b*u*du; if(order < 2) return; d2num = 2.0*gamma; d2u = D2FRACTION(num, dnum, d2num, den, dnum, d2num); *d2fdx2 = 2.0*b*(du*du + u*d2u); if(order < 3) return; d3u = D3FRACTION(num, dnum, d2num, 0.0, den, dnum, d2num, 0.0); *d3fdx3 = 2.0*b*(3.0*du*d2u + u*d3u); } #define func XC(gga_x_optx_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_optx) = { XC_GGA_X_OPTX, XC_EXCHANGE, "Handy & Cohen OPTX 01", XC_FAMILY_GGA, {&xc_ref_Handy2001_403, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_optx_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_x_b88.c0000664000175000017500000001426212706113517012247 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_B88 106 /* Becke 88 */ #define XC_GGA_X_OPTB88_VDW 139 /* Becke 88 reoptimized to be used with vdW functional of Dion et al*/ #define XC_GGA_X_MB88 149 /* Modified Becke 88 for proton transfer */ #define XC_GGA_K_LLP 522 /* Lee, Lee & Parr */ #define XC_GGA_K_FR_B88 514 /* Fuentealba & Reyes (B88 version) */ #define XC_GGA_K_THAKKAR 523 /* Thakkar 1992 */ typedef struct{ FLOAT beta, gamma; } gga_x_b88_params; static void gga_x_b88_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_b88_params)); /* value of beta in standard Becke 88 functional */ switch(p->info->number){ case XC_GGA_X_B88: p->func = 0; XC(gga_x_b88_set_params)(p, 0.0042, 6.0); break; case XC_GGA_X_OPTB88_VDW: p->func = 1; XC(gga_x_b88_set_params)(p, 0.00336865923905927, 6.98131700797731); break; case XC_GGA_K_LLP: p->func = 2; XC(gga_x_b88_set_params)(p, X_FACTOR_C*0.0044188, 0.0253/(X_FACTOR_C*0.0044188)); break; case XC_GGA_K_FR_B88: p->func = 3; XC(gga_x_b88_set_params)(p, X_FACTOR_C*0.004596, 0.02774/(X_FACTOR_C*0.004596)); break; case XC_GGA_X_MB88: p->func = 4; XC(gga_x_b88_set_params)(p, 0.0011, 6.0); break; case XC_GGA_K_THAKKAR: p->func = 5; XC(gga_x_b88_set_params)(p, X_FACTOR_C*0.0055, 0.0253/(X_FACTOR_C*0.0055)); break; default: fprintf(stderr, "Internal error in gga_x_b88\n"); exit(1); } } void XC(gga_x_b88_set_params)(XC(func_type) *p, FLOAT beta, FLOAT gamma) { gga_x_b88_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_b88_params *) (p->params); params->beta = beta; params->gamma = gamma; } void XC(gga_x_b88_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT x2, aux1, aux2, f1, f2, df1, df2, d2f1, d2f2, d3f1, d3f2, dd; FLOAT beta, gamma; assert(p->params != NULL); beta = ((gga_x_b88_params *) (p->params))->beta; gamma = ((gga_x_b88_params *) (p->params))->gamma; x2 = x*x; f1 = beta/X_FACTOR_C*x2; f2 = 1.0 + gamma*beta*x*ASINH(x); *f = 1.0 + f1/f2; if(p->func == 5){ /* k_thakkar */ dd = 1.0/(1.0 + 2.0*CBRT(4.0)*x); *f += -0.072*x*dd; } if(order < 1) return; aux1 = 1.0 + x2; aux2 = SQRT(aux1); df1 = 2.0*beta/X_FACTOR_C*x; df2 = gamma*beta*(ASINH(x) + x/aux2); *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(p->func == 5) /* k_thakkar */ *dfdx += -0.072*dd*dd; if(order < 2) return; d2f1 = 2.0*beta/X_FACTOR_C; d2f2 = gamma*beta*(2.0 + x2)/(aux1*aux2); *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); if(p->func == 5) /* k_thakkar */ *d2fdx2 += 0.072*4.0*CBRT(4.0)*dd*dd*dd; if(order < 3) return; d3f1 = 0.0; d3f2 = -beta*gamma*x*(4.0 + x2)/(aux1*aux1*aux2); *d3fdx3 = (-6.0*f1*df2*df2*df2 + 6.0*f2*df2*(df1*df2 + f1*d2f2) + f2*f2*f2*d3f1 - f2*f2*(3.0*df2*d2f1 + 3.0*df1*d2f2 + f1*d3f2))/(f2*f2*f2*f2); if(p->func == 5) /* k_thakkar */ *d3fdx3 += -0.072*24.0*CBRT(4.0)*CBRT(4.0)*dd*dd*dd*dd; } #define func XC(gga_x_b88_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_b88) = { XC_GGA_X_B88, XC_EXCHANGE, "Becke 88", XC_FAMILY_GGA, {&xc_ref_Becke1988_3098, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_optb88_vdw) = { XC_GGA_X_OPTB88_VDW, XC_EXCHANGE, "opt-Becke 88 for vdW", XC_FAMILY_GGA, {&xc_ref_Klimes2010_022201, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_mb88) = { XC_GGA_X_MB88, XC_EXCHANGE, "Modified Becke 88 for proton transfer", XC_FAMILY_GGA, {&xc_ref_Tognetti2009_14415, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_x, NULL }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_llp) = { XC_GGA_K_LLP, XC_KINETIC, "Lee, Lee & Parr", XC_FAMILY_GGA, {&xc_ref_Lee1991_768, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_fr_b88) = { XC_GGA_K_FR_B88, XC_KINETIC, "Fuentealba & Reyes (B88 version)", XC_FAMILY_GGA, {&xc_ref_Fuentealba1995_31, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_thakkar) = { XC_GGA_K_THAKKAR, XC_KINETIC, "Thakkar 1992", XC_FAMILY_GGA, {&xc_ref_Thakkar1992_6920, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/gga_x_2d_b86_mgc.c0000664000175000017500000000375212706113517013462 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_2D_B86_MGC 124 /* Becke 86 MGC for 2D systems */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT beta=0.003317, gam=0.008323; FLOAT dd, ddp, f1, f2, df1, df2, d2f1, d2f2; dd = 1.0 + gam*x*x; f1 = beta/X_FACTOR_C*x*x; f2 = POW(dd, 3.0/4.0); *f = 1.0 + f1/f2; if(order < 1) return; /* nothing else to do */ df1 = beta/X_FACTOR_C*2.0*x; ddp = gam*2.0*3.0/4.0*f2/dd; df2 = ddp*x; *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; /* nothing else to do */ d2f1 = beta/X_FACTOR_C*2.0; d2f2 = ddp*(1.0 - 2.0/4.0*gam*x*x/dd); *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_b86_mgc) = { XC_GGA_X_2D_B86_MGC, XC_EXCHANGE, "Becke 86 with modified gradient correction for 2D", XC_FAMILY_GGA, {&xc_ref_Pittalis2009_012503, NULL, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/lda_xc_zlp.c0000664000175000017500000000450012706113517012612 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_XC_ZLP 43 /* Zhao, Levy & Parr, Eq. (20) */ /* the functional */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT a0 = 0.93222*RS_FACTOR, kk = 9.47362e-3*RS_FACTOR; FLOAT aux, daux, d2aux, d3aux; aux = LOG(1.0 + r->rs[1]/kk); r->zk = -a0*(1.0 - kk*aux/r->rs[1])/r->rs[1]; if(r->order < 1) return; /* nothing else to do */ daux = 1.0/(r->rs[1] + kk); r->dedrs = a0*(r->rs[1] - 2.0*kk*aux + kk*r->rs[1]*daux)/(r->rs[2]*r->rs[1]); r->dedz = 0.0; if(r->order < 2) return; /* nothing else to do */ d2aux = -daux*daux; r->d2edrs2 = a0*(-2.0*r->rs[1] + 6.0*kk*aux - 4.0*kk*r->rs[1]*daux + kk*r->rs[2]*d2aux)/(r->rs[2]*r->rs[2]); r->d2edz2 = 0.0; r->d2edrsz = 0.0; if(r->order < 3) return; /* nothing else to do */ d3aux = -2.0*d2aux*daux; r->d3edrs3 = a0*(6.0*r->rs[1] - 24.0*kk*aux + 18.0*kk*r->rs[1]*daux - 6.0*kk*r->rs[2]*d2aux + kk*r->rs[2]*r->rs[1]*d3aux)*RS_FACTOR/(r->rs[2]*r->rs[2]*r->rs[1]); r->d3edz3 = 0.0; r->d3edrs2z = 0.0; r->d3edrsz2 = 0.0; r->d3edrsz2 = 0.0; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_xc_zlp) = { XC_LDA_XC_ZLP, XC_EXCHANGE_CORRELATION, "Zhao, Levy & Parr, Eq. (20)", XC_FAMILY_LDA, {&xc_ref_Zhao1993_918, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/lda_c_rpa.c0000664000175000017500000000401712706113517012402 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" /************************************************************************ Random Phase Approximation (RPA) ************************************************************************/ #define XC_LDA_C_RPA 3 /* Random Phase Approximation */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT a = 0.0311, b = -0.048, c = 0.009, d = -0.017; FLOAT lrs; lrs = LOG(r->rs[1]); r->zk = a*lrs + b + c*r->rs[1]*lrs + d*r->rs[1]; if(r->order < 1) return; r->dedrs = a/r->rs[1] + c*(lrs + 1.0) + d; /* no spin polarization for the moment */ r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = -a/r->rs[2] + c/r->rs[1]; r->d2edrsz = r->d2edz2 = 0.0; if(r->order < 3) return; r->d3edrs3 = 2.0*a/(r->rs[1]*r->rs[2]) - c/r->rs[2]; r->d3edrs2z = r->d3edrsz2 = r->d3edz3 = 0.0; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_rpa) = { XC_LDA_C_RPA, XC_CORRELATION, "Random Phase Approximation (RPA)", XC_FAMILY_LDA, {&xc_ref_GellMann1957_364, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/expint_e1.c0000664000175000017500000001456612706113517012404 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /* expint_E1 calculates the exponential integral, E1(X), for positive argument X and the Cauchy principal value for negative X. If principal values are used everywhere, then, for all X, E1(X) = -Ei(-X) or Ei(X) = -E1(-X). Based on the SLATEC routine by W. Fullerton and on the GSL. */ static FLOAT AE11_data[39] = { 0.121503239716065790, -0.065088778513550150, 0.004897651357459670, -0.000649237843027216, 0.000093840434587471, 0.000000420236380882, -0.000008113374735904, 0.000002804247688663, 0.000000056487164441, -0.000000344809174450, 0.000000058209273578, 0.000000038711426349, -0.000000012453235014, -0.000000005118504888, 0.000000002148771527, 0.000000000868459898, -0.000000000343650105, -0.000000000179796603, 0.000000000047442060, 0.000000000040423282, -0.000000000003543928, -0.000000000008853444, -0.000000000000960151, 0.000000000001692921, 0.000000000000607990, -0.000000000000224338, -0.000000000000200327, -0.000000000000006246, 0.000000000000045571, 0.000000000000016383, -0.000000000000005561, -0.000000000000006074, -0.000000000000000862, 0.000000000000001223, 0.000000000000000716, -0.000000000000000024, -0.000000000000000201, -0.000000000000000082, 0.000000000000000017 }; static FLOAT AE12_data[25] = { 0.582417495134726740, -0.158348850905782750, -0.006764275590323141, 0.005125843950185725, 0.000435232492169391, -0.000143613366305483, -0.000041801320556301, -0.000002713395758640, 0.000001151381913647, 0.000000420650022012, 0.000000066581901391, 0.000000000662143777, -0.000000002844104870, -0.000000000940724197, -0.000000000177476602, -0.000000000015830222, 0.000000000002905732, 0.000000000001769356, 0.000000000000492735, 0.000000000000093709, 0.000000000000010707, -0.000000000000000537, -0.000000000000000716, -0.000000000000000244, -0.000000000000000058 }; static FLOAT E11_data[19] = { -16.11346165557149402600, 7.79407277874268027690, -1.95540581886314195070, 0.37337293866277945612, -0.05692503191092901938, 0.00721107776966009185, -0.00078104901449841593, 0.00007388093356262168, -0.00000620286187580820, 0.00000046816002303176, -0.00000003209288853329, 0.00000000201519974874, -0.00000000011673686816, 0.00000000000627627066, -0.00000000000031481541, 0.00000000000001479904, -0.00000000000000065457, 0.00000000000000002733, -0.00000000000000000108 }; static FLOAT E12_data[16] = { -0.03739021479220279500, 0.04272398606220957700, -0.13031820798497005440, 0.01441912402469889073, -0.00134617078051068022, 0.00010731029253063780, -0.00000742999951611943, 0.00000045377325690753, -0.00000002476417211390, 0.00000000122076581374, -0.00000000005485141480, 0.00000000000226362142, -0.00000000000008635897, 0.00000000000000306291, -0.00000000000000010148, 0.00000000000000000315 }; static FLOAT AE13_data[25] = { -0.605773246640603460, -0.112535243483660900, 0.013432266247902779, -0.001926845187381145, 0.000309118337720603, -0.000053564132129618, 0.000009827812880247, -0.000001885368984916, 0.000000374943193568, -0.000000076823455870, 0.000000016143270567, -0.000000003466802211, 0.000000000758754209, -0.000000000168864333, 0.000000000038145706, -0.000000000008733026, 0.000000000002023672, -0.000000000000474132, 0.000000000000112211, -0.000000000000026804, 0.000000000000006457, -0.000000000000001568, 0.000000000000000383, -0.000000000000000094, 0.000000000000000023 }; static FLOAT AE14_data[26] = { -0.18929180007530170, -0.08648117855259871, 0.00722410154374659, -0.00080975594575573, 0.00010999134432661, -0.00001717332998937, 0.00000298562751447, -0.00000056596491457, 0.00000011526808397, -0.00000002495030440, 0.00000000569232420, -0.00000000135995766, 0.00000000033846628, -0.00000000008737853, 0.00000000002331588, -0.00000000000641148, 0.00000000000181224, -0.00000000000052538, 0.00000000000015592, -0.00000000000004729, 0.00000000000001463, -0.00000000000000461, 0.00000000000000148, -0.00000000000000048, 0.00000000000000016, -0.00000000000000005 }; #ifdef SINGLE_PRECISION /* May need double precision with large arguments */ double xc_expint_e1_impl(const double x, const int scale); #endif /* implementation for E1, allowing for scaling by exp(x) */ FLOAT XC(expint_e1_impl)(const FLOAT x, const int scale){ const FLOAT xmaxt = -LOG_FLOAT_MIN; /* XMAXT = -LOG (R1MACH(1)) */ const FLOAT xmax = xmaxt - LOG(xmaxt); /* XMAX = XMAXT - LOG(XMAXT) */ FLOAT e1 = 0.0; if(x <= -10.0){ const FLOAT s = 1.0/x * ( scale ? 1.0 : EXP(-x) ); e1 = s * (1.0 + XC(cheb_eval)(20.0/x + 1.0, AE11_data, 39)); }else if(x <= -4.0){ const FLOAT s = 1.0/x * ( scale ? 1.0 : EXP(-x) ); e1 = s * (1.0 + XC(cheb_eval)((40.0/x + 7.0)/3.0, AE12_data, 25)); }else if(x <= -1.0){ const FLOAT scale_factor = ( scale ? EXP(x) : 1.0 ); e1 = scale_factor * (-LOG(ABS(x)) + XC(cheb_eval)((2.0*x + 5.0)/3.0, E11_data, 19)); }else if(x == 0.0) { fprintf(stderr, "Argument can not be 0.0 in expint_e1\n"); }else if(x <= 1.0){ const FLOAT scale_factor = ( scale ? EXP(x) : 1.0 ); e1 = scale_factor*(-LOG(ABS(x)) - 0.6875 + x + XC(cheb_eval)(x, E12_data, 16)); }else if(x <= 4.0){ const FLOAT s = 1.0/x * ( scale ? 1.0 : EXP(-x) ); e1 = s * (1.0 + XC(cheb_eval)((8.0/x - 5.0)/3.0, AE13_data, 25)); }else if(x <= xmax || scale){ const FLOAT s = 1.0/x * ( scale ? 1.0 : EXP(-x) ); e1 = s * (1.0 + XC(cheb_eval)(8.0/x - 1.0, AE14_data, 26)); }else #ifdef SINGLE_PRECISION return xc_expint_e1_impl(x,scale); #else fprintf(stderr, "Argument is larger than xmax in expint_e1\n"); #endif return e1; } libxc-3.0.0/src/gga.c0000664000175000017500000001714412706113517011241 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #include "funcs_gga.c" #include "funcs_hyb_gga.c" /* initialization */ int XC(gga_init)(XC(func_type) *func, const XC(func_info_type) *info, int nspin) { assert(func != NULL); /* initialize structure */ func->info = info; func->nspin = nspin; func->params = NULL; func->func = 0; func->n_func_aux = 0; func->func_aux = NULL; func->mix_coef = NULL; func->cam_omega = func->cam_alpha = func->cam_beta = 0.0; /* initialize spin counters */ func->n_zk = 1; func->n_rho = func->n_vrho = func->nspin; if(func->nspin == XC_UNPOLARIZED){ func->n_sigma = func->n_vsigma = 1; func->n_v2rho2 = func->n_v2rhosigma = func->n_v2sigma2 = 1; func->n_v3rho3 = func->n_v3rho2sigma = func->n_v3rhosigma2 = func->n_v3sigma3 = 1; }else{ func->n_sigma = func->n_vsigma = 3; func->n_v2rho2 = 3; func->n_v2rhosigma = func->n_v2sigma2 = 6; func->n_v3rho3 = 4; func->n_v3rho2sigma = 9; func->n_v3rhosigma2 = 12; func->n_v3sigma3 = 10; } /* see if we need to initialize the functional */ if(func->info->init != NULL) func->info->init(func); return 0; } /* Termination */ void XC(gga_end)(XC(func_type) *func) { assert(func != NULL); /* call internal termination routine */ if(func->info->end != NULL) func->info->end(func); /* terminate any auxiliary functional */ if(func->n_func_aux > 0){ int ii; for(ii=0; iin_func_aux; ii++){ XC(func_end)(func->func_aux[ii]); free(func->func_aux[ii]); } free(func->func_aux); func->n_func_aux = 0; } if(func->mix_coef != NULL){ free(func->mix_coef); func->mix_coef = NULL; } /* deallocate any used parameter */ if(func->params != NULL){ free(func->params); func->params = NULL; } } /* Some useful formulas: sigma_st = grad rho_s . grad rho_t zk = energy density per unit particle vrho_s = d zk / d rho_s vsigma_st = d n*zk / d sigma_st v2rho2_st = d^2 n*zk / d rho_s d rho_t v2rhosigma_svx = d^2 n*zk / d rho_s d sigma_tv v2sigma2_stvx = d^2 n*zk / d sigma_st d sigma_vx v3rho3_stv = d^3 n*zk / d rho_s d rho_t d rho_v v3rho2sigma_stvx = d^3 n*zk / d rho_s d rho_t d sigma_vx v3rhosigma2_svxyz = d^3 n*zk / d rho_s d sigma_vx d sigma_yz v3sigma3_stvxyz = d^3 n*zk / d sigma_st d sigma_vx d sigma_yz if nspin == 2 rho(2) = (u, d) sigma(3) = (uu, ud, dd) vrho(2) = (u, d) vsigma(3) = (uu, ud, dd) v2rho2(3) = (u_u, u_d, d_d) v2rhosigma(6) = (u_uu, u_ud, u_dd, d_uu, d_ud, d_dd) v2sigma2(6) = (uu_uu, uu_ud, uu_dd, ud_ud, ud_dd, dd_dd) v3rho3(4) = (u_u_u, u_u_d, u_d_d, d_d_d) v3rho2sigma(9) = (u_u_uu, u_u_ud, u_u_dd, u_d_uu, u_d_ud, u_d_dd, d_d_uu, d_d_ud, d_d_dd) v3rhosigma2(12) = (u_uu_uu, u_uu_ud, u_uu_dd, u_ud_ud, u_ud_dd, u_dd_dd, d_uu_uu, d_uu_ud, d_uu_dd, d_ud_ud, d_ud_dd, d_dd_dd) v3sigma(10) = (uu_uu_uu, uu_uu_ud, uu_uu_dd, uu_ud_ud, uu_ud_dd, uu_dd_dd, ud_ud_ud, ud_ud_dd, ud_dd_dd, dd_dd_dd) */ void XC(gga)(const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3) { assert(func != NULL); /* sanity check */ if(zk != NULL && !(func->info->flags & XC_FLAGS_HAVE_EXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of Exc\n", func->info->name); exit(1); } if(vrho != NULL && !(func->info->flags & XC_FLAGS_HAVE_VXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of vxc\n", func->info->name); exit(1); } if(v2rho2 != NULL && !(func->info->flags & XC_FLAGS_HAVE_FXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of fxc\n", func->info->name); exit(1); } if(v3rho3 != NULL && !(func->info->flags & XC_FLAGS_HAVE_KXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of kxc\n", func->info->name); exit(1); } /* initialize output to zero */ if(zk != NULL) memset(zk, 0, func->n_zk*np*sizeof(FLOAT)); if(vrho != NULL){ assert(vsigma != NULL); memset(vrho, 0, func->n_vrho *np*sizeof(FLOAT)); memset(vsigma, 0, func->n_vsigma*np*sizeof(FLOAT)); } if(v2rho2 != NULL){ assert(v2rhosigma!=NULL && v2sigma2!=NULL); memset(v2rho2, 0, func->n_v2rho2 *np*sizeof(FLOAT)); memset(v2rhosigma, 0, func->n_v2rhosigma*np*sizeof(FLOAT)); memset(v2sigma2, 0, func->n_v2sigma2 *np*sizeof(FLOAT)); } if(v3rho3 != NULL){ assert(v3rho2sigma!=NULL && v3rhosigma2!=NULL && v3sigma3!=NULL); memset(v3rho3, 0, func->n_v3rho3 *np*sizeof(FLOAT)); memset(v3rho2sigma, 0, func->n_v3rho2sigma*np*sizeof(FLOAT)); memset(v3rhosigma2, 0, func->n_v3rhosigma2*np*sizeof(FLOAT)); memset(v3sigma3, 0, func->n_v3sigma3 *np*sizeof(FLOAT)); } /* call functional */ if(func->info->gga != NULL) func->info->gga(func, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3); if(func->mix_coef != NULL) XC(mix_func)(func, np, rho, sigma, NULL, NULL, zk, vrho, vsigma, NULL, NULL, v2rho2, v2sigma2, NULL, NULL, v2rhosigma, NULL, NULL, NULL, NULL, NULL); } /* specializations */ /* returns only energy */ inline void XC(gga_exc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk) { XC(gga)(p, np, rho, sigma, zk, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } /* returns only potential */ inline void XC(gga_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *vrho, FLOAT *vsigma) { XC(gga)(p, np, rho, sigma, NULL, vrho, vsigma, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } /* returns both energy and potential (the most common call usually) */ inline void XC(gga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma) { XC(gga)(p, np, rho, sigma, zk, vrho, vsigma, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } /* returns second derivatives */ inline void XC(gga_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga)(p, np, rho, sigma, NULL, NULL, NULL, v2rho2, v2rhosigma, v2sigma2, NULL, NULL, NULL, NULL); } /* returns third derivatives */ inline void XC(gga_kxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3) { XC(gga)(p, np, rho, sigma, NULL, NULL, NULL, NULL, NULL, NULL, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3); } libxc-3.0.0/src/gga_xc_b97.c0000664000175000017500000007065212706113517012417 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_HCTH_93 161 /* HCTH functional fitted to 93 molecules */ #define XC_GGA_XC_HCTH_120 162 /* HCTH functional fitted to 120 molecules */ #define XC_GGA_XC_HCTH_147 163 /* HCTH functional fitted to 147 molecules */ #define XC_GGA_XC_HCTH_407 164 /* HCTH functional fitted to 407 molecules */ #define XC_HYB_GGA_XC_B97 407 /* Becke 97 */ #define XC_HYB_GGA_XC_B97_1 408 /* Becke 97-1 */ #define XC_HYB_GGA_XC_B97_2 410 /* Becke 97-2 */ #define XC_GGA_XC_B97_D 170 /* Grimme functional to be used with C6 vdW term */ #define XC_HYB_GGA_XC_B97_K 413 /* Boese-Martin for Kinetics */ #define XC_HYB_GGA_XC_B97_3 414 /* Becke 97-3 */ #define XC_HYB_GGA_XC_SB98_1a 420 /* Schmider-Becke 98 parameterization 1a */ #define XC_HYB_GGA_XC_SB98_1b 421 /* Schmider-Becke 98 parameterization 1b */ #define XC_HYB_GGA_XC_SB98_1c 422 /* Schmider-Becke 98 parameterization 1c */ #define XC_HYB_GGA_XC_SB98_2a 423 /* Schmider-Becke 98 parameterization 2a */ #define XC_HYB_GGA_XC_SB98_2b 424 /* Schmider-Becke 98 parameterization 2b */ #define XC_HYB_GGA_XC_SB98_2c 425 /* Schmider-Becke 98 parameterization 2c */ #define XC_GGA_C_HCTH_A 97 /* HCTH-A */ #define XC_GGA_XC_B97_GGA1 96 /* Becke 97 GGA-1 */ #define XC_GGA_XC_HCTH_P14 95 /* HCTH p=1/4 */ #define XC_GGA_XC_HCTH_P76 94 /* HCTH p=7/6 */ #define XC_GGA_XC_HCTH_407P 93 /* HCTH/407+ */ #define XC_GGA_C_N12 80 /* N12 functional from Minnesota */ #define XC_GGA_C_N12_SX 79 /* N12-SX functional from Minnesota */ #define XC_HYB_GGA_XC_WB97 463 /* Chai and Head-Gordon */ #define XC_HYB_GGA_XC_WB97X 464 /* Chai and Head-Gordon */ #define XC_HYB_GGA_XC_WB97X_V 466 /* Mardirossian and Head-Gordon */ #define XC_HYB_GGA_XC_WB97X_D 471 /* Chai and Head-Gordon */ #define XC_GGA_C_GAM 33 /* GAM functional from Minnesota */ #define XC_HYB_GGA_XC_B97_1p 266 /* version of B97 by Cohen and Handy */ static const FLOAT b97_params[][3][5] = { { /* HCTH/93 */ {1.09320, -0.744056, 5.59920, -6.78549, 4.49357}, /* X */ {0.222601, -0.0338622, -0.0125170, -0.802496, 1.55396}, /* Css */ {0.729974, 3.35287, -11.5430, 8.08564, -4.47857} /* Cab */ }, { /* HCTH/120 */ {1.09163, -0.747215, 5.07833, -4.10746, 1.17173}, /* X */ {0.489508, -0.260699, 0.432917, -1.99247, 2.48531}, /* Css */ {0.514730, 6.92982, -24.7073, 23.1098, -11.3234 } /* Cab */ }, { /* HCTH/147 */ {1.09025, -0.799194, 5.57212, -5.86760, 3.04544 }, /* X */ {0.562576, 0.0171436, -1.30636, 1.05747, 0.885429}, /* Css */ {0.542352, 7.01464, -28.3822, 35.0329, -20.4284 }, /* Cab */ }, { /* HCTH/407 */ {1.08184, -0.518339, 3.42562, -2.62901, 2.28855}, /* X */ {1.18777, -2.40292, 5.61741, -9.17923, 6.24798}, /* Css */ {0.589076, 4.42374, -19.2218, 42.5721, -42.0052 } /* Cab */ }, { /* Becke 97 */ {0.8094, 0.5073, 0.7481, 0.0, 0.0}, /* X */ {0.1737, 2.3487, -2.4868, 0.0, 0.0}, /* Css */ {0.9454, 0.7471, -4.5961, 0.0, 0.0} /* Cab */ }, { /* Becke 97-1 */ {0.789518, 0.573805, 0.660975, 0.0, 0.0}, /* X */ {0.0820011, 2.71681, -2.87103, 0.0, 0.0}, /* Css */ {0.955689, 0.788552, -5.47869, 0.0, 0.0} /* Cab */ }, { /* Becke 97-2 */ {0.827642, 0.0478400, 1.76125, 0.0, 0.0}, /* X */ {0.585808, -0.691682, 0.394796, 0.0, 0.0}, /* Css */ {0.999849, 1.40626, -7.44060, 0.0, 0.0} /* Cab */ }, { /* Becke 97-D */ {1.08662, -0.52127, 3.25429, 0.0, 0.0}, /* X */ {0.22340, -1.56208, 1.94293, 0.0, 0.0}, /* Css */ {0.69041, 6.30270, -14.9712, 0.0, 0.0} /* Cab */ }, { /* Becke 97-K */ {0.507863, 1.46873, -1.51301, 0.0, 0.0}, /* X */ {0.12355, 2.65399, -3.20694, 0.0, 0.0}, /* Css */ {1.58613, -6.20977, 6.46106, 0.0, 0.0} /* Cab */ }, { /* Becke 97-3 */ { 0.7334648, 0.2925270, 3.338789, -10.51158, 10.60907}, /* X */ { 0.5623649, -1.322980, 6.359191, -7.464002, 1.827082}, /* Css */ { 1.133830, -2.811967, 7.431302, -1.969342, -11.74423} /* Cab */ }, { /* SB98-1a */ { 0.845975, 0.228183, 0.749949, 0.0, 0.0}, /* X */ {-0.817637, -0.054676, 0.592163, 0.0, 0.0}, /* Css */ { 0.975483, 0.398379, -3.73540, 0.0, 0.0} /* Cab */ }, { /* SB98-1b */ { 0.800103, -0.084192, 1.47742, 0.0, 0.0}, /* X */ { 1.44946, -2.37073, 2.13564, 0.0, 0.0}, /* Css */ { 0.977621, 0.931199, -4.76973, 0.0, 0.0} /* Cab */ }, { /* SB98-1c */ { 0.810936, 0.496090, 0.772385, 0.0, 0.0}, /* X */ { 0.262077, 2.12576, -2.30465, 0.0, 0.0}, /* Css */ { 0.939269, 0.898121, -4.91276, 0.0, 0.0} /* Cab */ }, { /* SB98-2a */ { 0.749200, 0.402322, 0.620779, 0.0, 0.0}, /* X */ { 1.26686, 1.67146, -1.22565, 0.0, 0.0}, /* Css */ { 0.964641, 0.050527, -3.01966, 0.0, 0.0} /* Cab */ }, { /* SB98-2b */ { 0.770587, 0.180767, 0.955246, 0.0, 0.0}, /* X */ { 0.170473, 1.24051, -0.862711, 0.0, 0.0}, /* Css */ { 0.965362, 0.863300, -4.61778, 0.0, 0.0} /* Cab */ }, { /* SB98-2c */ { 0.790194, 0.400271, 0.832857, 0.0, 0.0}, /* X */ {-0.120163, 2.82332, -2.59412, 0.0, 0.0}, /* Css */ { 0.934715, 1.14105, -5.33398, 0.0, 0.0} /* Cab */ }, { /* HCTH-A */ { 0.0, 0.0, 0.0, 0.0, 0.0}, /* HTCH-A has a different expression for exchange */ { 0.0136823, 0.268920, -0.550769, 1.03947, 0.0}, /* Css */ { 0.836897, 1.72051, -2.78498, -4.57504, 0.0} /* Cab */ }, { /* B97 GGA-1 */ { 1.1068, -0.8765, 4.2639, 0.0, 0.0}, /* X */ { 0.4883, -2.117, 2.3235, 0.0, 0.0}, /* Css */ { 0.7961, 5.7060, -14.9820, 0.0, 0.0} /* Cab */ }, { /* HCTH p=1/4 */ { 1.03161, -0.360781, 3.51994, -4.95944, 2.41165}, /* X */ { 2.82414, 0.0318843, -1.78512, 2.39795, -0.876909}, /* Css */ { 0.0821827, 4.56466, -13.5529, 13.3820, -3.17493} /* Cab */ }, { /* HCTH p=7/6 */ { 1.16525, -0.583033, 2.51769, 3.81278, -5.45906}, /* X */ {-3.92143, -1.10098, -0.0914050, -0.859723, 2.07184}, /* Css */ { 0.192949, -5.73335, 50.8757, 135.475, 101.268} /* Cab */ }, { /* HCTH 407p */ { 1.08018, -0.4117, 2.4368, 1.3890, -1.3529}, /* X */ { 0.80302, -1.0479, 4.9807, -12.890, 9.6446}, /* Css */ { 0.73604, 3.0270, -10.075, 20.611, -29.418} /* Cab */ }, { /* N12 */ { 0.0, 0.0, 0.0, 0.0, 0.0}, /* X */ { 1.00000e+00, -5.53170e+00, 3.07958e+01, -5.64196e+01, 3.21250e+01}, /* Css; coefficients flipped in original paper! */ { 1.00000e+00, 3.24511e+00, -2.52893e+01, 1.44407e+01, 1.96870e+01} /* Cab; coefficients flipped in original paper! */ }, { /* N12-SX */ { 0.0, 0.0, 0.0, 0.0, 0.0}, /* X */ { 2.63373e+00, -1.05450e+00, -7.29853e-01, 4.94024e+00, -7.31760e+00}, /* Css; coefficients flipped in original paper! */ { 8.33615e-01, 3.24128e+00, -1.06407e+01, -1.60471e+01, 2.51047e+01} /* Cab; coefficients flipped in original paper! */ }, { /* wB97 */ { 1.00000e+00, 1.13116e+00, -2.74915e+00, 1.20900e+01, -5.71642e+00}, /* X */ { 1.00000e+00, -2.55352e+00, 1.18926e+01, -2.69452e+01, 1.70927e+01}, /* Css */ { 1.00000e+00, 3.99051e+00, -1.70066e+01, 1.07292e+00, 8.88211e+00} /* Cab */ }, { /* wB97X */ { 8.42294e-01, 7.26479e-01, 1.04760e+00, -5.70635e+00, 1.32794e+01}, /* X */ { 1.00000e+00, -4.33879e+00, 1.82308e+01, -3.17430e+01, 1.72901e+01}, /* Css */ { 1.00000e+00, 2.37031e+00, -1.13995e+01, 6.58405e+00, -3.78132e+00} /* Cab */ }, { /* wB97X-V */ { 0.833, 0.603, 1.194, 0.0, 0.0 }, /* X */ { 0.556, -0.257, 0.0, 0.0, 0.0 }, /* Css */ { 1.219, -1.850, 0.0, 0.0, 0.0 } /* Cab */ }, { /* wB97X-D */ { 7.77964e-01, 6.61160e-01, 5.74541e-01, -5.25671e+00, 1.16386e+01}, /* X */ { 1.00000e+00, -6.90539e+00, 3.13343e+01, -5.10533e+01, 2.64423e+01}, /* Css */ { 1.00000e+00, 1.79413e+00, -1.20477e+01, 1.40847e+01, -8.50809e+00} /* Cab */ }, { /* GAM */ { 0.0, 0.0, 0.0, 0.0, 0.0}, /* X */ { 0.231765, 0.575592, -3.43391, -5.77281, 9.52448}, /* Css */ { 0.860548, -2.94135, 15.4176, -5.99825, -23.4119} /* Cab */ }, { /* B97-1p */ { 0.8773, 0.2149, 1.5204, 0.0, 0.0}, /* X */ { 0.2228, 1.3678, -1.5068, 0.0, 0.0}, /* Css */ { 0.9253, 2.0270, -7.3431, 0.0, 0.0} /* Cab */ } }; typedef struct{ const FLOAT (*cc)[5]; } gga_xc_b97_params; static void gga_xc_b97_init(XC(func_type) *p) { gga_xc_b97_params *params; assert(p != NULL); p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_X, XC_POLARIZED); /* HCTH_A uses the VWN LDA and not PW */ if(p->info->number == XC_GGA_C_HCTH_A) XC(func_init)(p->func_aux[1], XC_LDA_C_VWN, XC_POLARIZED); else XC(func_init)(p->func_aux[1], XC_LDA_C_PW, XC_POLARIZED); assert(p->params == NULL); p->params = malloc(sizeof(gga_xc_b97_params)); params = (gga_xc_b97_params *)(p->params); switch(p->info->number){ case XC_GGA_XC_HCTH_93: p->func = 0; break; case XC_GGA_XC_HCTH_120: p->func = 1; break; case XC_GGA_XC_HCTH_147: p->func = 2; break; case XC_GGA_XC_HCTH_407: p->func = 3; break; case XC_HYB_GGA_XC_B97: p->func = 4; p->cam_alpha = 0.1943; break; case XC_HYB_GGA_XC_B97_1: p->func = 5; p->cam_alpha = 0.21; break; case XC_HYB_GGA_XC_B97_2: p->func = 6; p->cam_alpha = 0.21; break; case XC_GGA_XC_B97_D: p->func = 7; break; case XC_HYB_GGA_XC_B97_K: p->func = 8; p->cam_alpha = 0.42; break; case XC_HYB_GGA_XC_B97_3: p->func = 9; p->cam_alpha = 2.692880E-01; break; case XC_HYB_GGA_XC_SB98_1a: p->func = 10; p->cam_alpha = 0.229015; break; case XC_HYB_GGA_XC_SB98_1b: p->func = 11; p->cam_alpha = 0.199352; break; case XC_HYB_GGA_XC_SB98_1c: p->func = 12; p->cam_alpha = 0.192416; break; case XC_HYB_GGA_XC_SB98_2a: p->func = 13; p->cam_alpha = 0.232055; break; case XC_HYB_GGA_XC_SB98_2b: p->func = 14; p->cam_alpha = 0.237978; break; case XC_HYB_GGA_XC_SB98_2c: p->func = 15; p->cam_alpha = 0.219847; break; case XC_GGA_C_HCTH_A: p->func = 16; break; case XC_GGA_XC_B97_GGA1: p->func = 17; break; case XC_GGA_XC_HCTH_P14: p->func = 18; break; case XC_GGA_XC_HCTH_P76: p->func = 19; break; case XC_GGA_XC_HCTH_407P: p->func = 20; break; case XC_GGA_C_N12: p->func = 21; break; case XC_GGA_C_N12_SX: p->func = 22; break; case XC_HYB_GGA_XC_WB97: p->func = 23; p->cam_alpha = 1.0; p->cam_omega = 0.4; p->cam_beta = -1.0; XC(lda_x_set_params)(p->func_aux[0], 4.0/3.0, XC_NON_RELATIVISTIC, 0.4); break; case XC_HYB_GGA_XC_WB97X: p->func = 24; p->cam_alpha = 1.0; p->cam_omega = 0.3; p->cam_beta = -(1.0 - 1.57706e-01); XC(lda_x_set_params)(p->func_aux[0], 4.0/3.0, XC_NON_RELATIVISTIC, 0.3); break; case XC_HYB_GGA_XC_WB97X_V: p->func = 25; p->cam_alpha = 1.0; p->cam_omega = 0.3; p->cam_beta = -(1.0 - 0.167); XC(lda_x_set_params)(p->func_aux[0], 4.0/3.0, XC_NON_RELATIVISTIC, 0.3); p->nlc_b = 6.0; p->nlc_C = 0.01; break; case XC_HYB_GGA_XC_WB97X_D: p->func = 26; p->cam_alpha = 1.0; p->cam_omega = 0.2; p->cam_beta = -(1.0 - 2.22036e-01); XC(lda_x_set_params)(p->func_aux[0], 4.0/3.0, XC_NON_RELATIVISTIC, 0.2); break; case XC_GGA_C_GAM: p->func = 27; break; case XC_HYB_GGA_XC_B97_1p: p->func = 28; p->cam_alpha = 0.15; break; default: fprintf(stderr, "Internal error in gga_b97\n"); exit(1); break; } params->cc = b97_params[p->func]; } void XC(mgga_b97_func_g)(const FLOAT *cc, FLOAT gamma, FLOAT s, int order, FLOAT *g, FLOAT *dgds, FLOAT *d2gds2) { FLOAT s2, dd, x, dxds, d2xds2, dgdx, d2gdx2; s2 = s*s; dd = 1.0 + gamma*s2; x = gamma * s2/dd; *g = cc[0] + x*(cc[1] + x*(cc[2] + x*(cc[3] + x*cc[4]))); if(order < 1) return; dxds = gamma * 2.0*s/(dd*dd); dgdx = cc[1] + x*(2.0*cc[2] + x*(3.0*cc[3] + x*4.0*cc[4])); *dgds = dgdx*dxds; if(order < 2) return; d2gdx2 = 2.0*cc[2] + x*(6.0*cc[3] + x*12.0*cc[4]); d2xds2 = 2.0*gamma*(1.0 - 3.0*gamma*s2)/(dd*dd*dd); *d2gds2 = d2gdx2*dxds*dxds + dgdx*d2xds2; } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static const FLOAT sign[2] = {1.0, -1.0}; const FLOAT gamma[3] = {0.004, 0.2, 0.006}; /* Xs, Css, Cab */ XC(lda_work_t) lda_pw[3], lda_x[3]; const gga_xc_b97_params *params; FLOAT x_avg, aux, aux12; FLOAT fx, dfxdx, d2fxdx2, fcpar, dfcpardx, d2fcpardx2, fcper, dfcperdx, d2fcperdx2; FLOAT dx_avgdxs[2], d2x_avgdxs2[3]; int is, js; params = (gga_xc_b97_params *)(p->params); /* first we get the parallel and perpendicular LDAs */ /* note that HCTH_A uses the VWN LDA and not PW */ if(p->info->number == XC_GGA_C_HCTH_A) XC(lda_stoll) (p->func_aux[1], XC(lda_c_vwn_func), r->dens, r->zeta, r->order, lda_pw); else XC(lda_stoll) (p->func_aux[1], XC(lda_c_pw_func), r->dens, r->zeta, r->order, lda_pw); XC(lda_stoll) (p->func_aux[0], XC(lda_x_func), r->dens, r->zeta, r->order, lda_x); /* initialize to zero */ r->f = 0.0; if(r->order >= 1){ r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = r->dfdxt = 0.0; } if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = r->d2fdxtxs[1] = r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } /* now we calculate the g functions for exchange and parallel correlation */ for(is = 0; is < 2; is++){ if(r->ds[is] < p->info->min_dens) continue; XC(mgga_b97_func_g)(params->cc[0], gamma[0], r->xs[is], r->order, &fx, &dfxdx, &d2fxdx2); XC(mgga_b97_func_g)(params->cc[1], gamma[1], r->xs[is], r->order, &fcpar, &dfcpardx, &d2fcpardx2); r->f += lda_x[is].zk*fx + lda_pw[is].zk*fcpar; if(r->order < 1) continue; r->dfdrs += lda_x[is].dedrs*fx + lda_pw[is].dedrs*fcpar; r->dfdz += lda_x[is].dedz *fx + lda_pw[is].dedz *fcpar; r->dfdxs[is] += lda_x[is].zk*dfxdx + lda_pw[is].zk*dfcpardx; if(r->order < 2) continue; js = (is == 0) ? 0 : 2; r->d2fdrs2 += lda_x[is].d2edrs2*fx + lda_pw[is].d2edrs2*fcpar; r->d2fdrsz += lda_x[is].d2edrsz*fx + lda_pw[is].d2edrsz*fcpar; r->d2fdrsxs[is] += lda_x[is].dedrs*dfxdx + lda_pw[is].dedrs*dfcpardx; r->d2fdz2 += lda_x[is].d2edz2*fx + lda_pw[is].d2edz2*fcpar; r->d2fdzxs[is] += lda_x[is].dedz*dfxdx + lda_pw[is].dedz*dfcpardx; r->d2fdxs2[js] += lda_x[is].zk*d2fxdx2 + lda_pw[is].zk*d2fcpardx2; } /* and now we add the opposite-spin contribution */ aux = r->xs[0]*r->xs[0] + r->xs[1]*r->xs[1]; aux12 = SQRT(aux); x_avg = aux12/M_SQRT2; XC(mgga_b97_func_g)(params->cc[2], gamma[2], x_avg, r->order, &fcper, &dfcperdx, &d2fcperdx2); r->f += lda_pw[2].zk*fcper; if(r->order < 1) return; dx_avgdxs[0] = r->xs[0]/(aux12*M_SQRT2); dx_avgdxs[1] = r->xs[1]/(aux12*M_SQRT2); r->dfdrs += lda_pw[2].dedrs*fcper; r->dfdz += lda_pw[2].dedz *fcper; r->dfdxs[0] += lda_pw[2].zk*dfcperdx*dx_avgdxs[0]; r->dfdxs[1] += lda_pw[2].zk*dfcperdx*dx_avgdxs[1]; if(r->order < 2) return; d2x_avgdxs2[0] = r->xs[1]*r->xs[1]/(aux*aux12*M_SQRT2); d2x_avgdxs2[1] = -r->xs[0]*r->xs[1]/(aux*aux12*M_SQRT2); d2x_avgdxs2[2] = r->xs[0]*r->xs[0]/(aux*aux12*M_SQRT2); r->d2fdrs2 += lda_pw[2].d2edrs2*fcper; r->d2fdrsz += lda_pw[2].d2edrsz*fcper; r->d2fdrsxs[0] += lda_pw[2].dedrs*dfcperdx*dx_avgdxs[0]; r->d2fdrsxs[1] += lda_pw[2].dedrs*dfcperdx*dx_avgdxs[1]; r->d2fdz2 += lda_pw[2].d2edz2*fcper; r->d2fdzxs[0] += lda_pw[2].dedz*dfcperdx*dx_avgdxs[0]; r->d2fdzxs[1] += lda_pw[2].dedz*dfcperdx*dx_avgdxs[1]; r->d2fdxs2[0] += lda_pw[2].zk*(d2fcperdx2*dx_avgdxs[0]*dx_avgdxs[0] + dfcperdx*d2x_avgdxs2[0]); r->d2fdxs2[1] += lda_pw[2].zk*(d2fcperdx2*dx_avgdxs[0]*dx_avgdxs[1] + dfcperdx*d2x_avgdxs2[1]); r->d2fdxs2[2] += lda_pw[2].zk*(d2fcperdx2*dx_avgdxs[1]*dx_avgdxs[1] + dfcperdx*d2x_avgdxs2[2]); } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_hyb_gga_xc_b97) = { XC_HYB_GGA_XC_B97, XC_EXCHANGE_CORRELATION, "Becke 97", XC_FAMILY_HYB_GGA, {&xc_ref_Becke1997_8554, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_1) = { XC_HYB_GGA_XC_B97_1, XC_EXCHANGE_CORRELATION, "Becke 97-1", XC_FAMILY_HYB_GGA, {&xc_ref_Hamprecht1998_6264, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_2) = { XC_HYB_GGA_XC_B97_2, XC_EXCHANGE_CORRELATION, "Becke 97-2", XC_FAMILY_HYB_GGA, {&xc_ref_Wilson2001_9233, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_b97_d) = { XC_GGA_XC_B97_D, XC_EXCHANGE_CORRELATION, "Becke 97-D", XC_FAMILY_GGA, {&xc_ref_Grimme2006_1787, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_k) = { XC_HYB_GGA_XC_B97_K, XC_EXCHANGE_CORRELATION, "Boese-Martin for Kinetics", XC_FAMILY_HYB_GGA, {&xc_ref_Boese2004_3405, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_3) = { XC_HYB_GGA_XC_B97_3, XC_EXCHANGE_CORRELATION, "Becke 97-3", XC_FAMILY_HYB_GGA, {&xc_ref_Keal2005_121103, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_hcth_93) = { XC_GGA_XC_HCTH_93, XC_EXCHANGE_CORRELATION, "HCTH/93", XC_FAMILY_GGA, {&xc_ref_Hamprecht1998_6264, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_hcth_120) = { XC_GGA_XC_HCTH_120, XC_EXCHANGE_CORRELATION, "HCTH/120", XC_FAMILY_GGA, {&xc_ref_Boese2000_1670, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_hcth_147) = { XC_GGA_XC_HCTH_147, XC_EXCHANGE_CORRELATION, "HCTH/147", XC_FAMILY_GGA, {&xc_ref_Boese2000_1670, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_hcth_407) = { XC_GGA_XC_HCTH_407, XC_EXCHANGE_CORRELATION, "HCTH/407", XC_FAMILY_GGA, {&xc_ref_Boese2001_5497, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_1a) = { XC_HYB_GGA_XC_SB98_1a, XC_EXCHANGE_CORRELATION, "SB98 (1a)", XC_FAMILY_HYB_GGA, {&xc_ref_Schmider1998_9624, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_1b) = { XC_HYB_GGA_XC_SB98_1b, XC_EXCHANGE_CORRELATION, "SB98 (1b)", XC_FAMILY_HYB_GGA, {&xc_ref_Schmider1998_9624, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_1c) = { XC_HYB_GGA_XC_SB98_1c, XC_EXCHANGE_CORRELATION, "SB98 (1c)", XC_FAMILY_HYB_GGA, {&xc_ref_Schmider1998_9624, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_2a) = { XC_HYB_GGA_XC_SB98_2a, XC_EXCHANGE_CORRELATION, "SB98 (2a)", XC_FAMILY_HYB_GGA, {&xc_ref_Schmider1998_9624, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_2b) = { XC_HYB_GGA_XC_SB98_2b, XC_EXCHANGE_CORRELATION, "SB98 (2b)", XC_FAMILY_HYB_GGA, {&xc_ref_Schmider1998_9624, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_2c) = { XC_HYB_GGA_XC_SB98_2c, XC_EXCHANGE_CORRELATION, "SB98 (2c)", XC_FAMILY_HYB_GGA, {&xc_ref_Schmider1998_9624, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_hcth_a) = { XC_GGA_C_HCTH_A, XC_CORRELATION, "HCTH-A", XC_FAMILY_GGA, {&xc_ref_Hamprecht1998_6264, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_b97_gga1) = { XC_GGA_XC_B97_GGA1, XC_EXCHANGE_CORRELATION, "Becke 97 GGA-1", XC_FAMILY_GGA, {&xc_ref_Cohen2000_160, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_hcth_p14) = { XC_GGA_XC_HCTH_P14, XC_EXCHANGE_CORRELATION, "HCTH p=1/4", XC_FAMILY_GGA, {&xc_ref_Menconi2001_3958, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_hcth_p76) = { XC_GGA_XC_HCTH_P76, XC_EXCHANGE_CORRELATION, "HCTH p=7/6", XC_FAMILY_GGA, {&xc_ref_Menconi2001_3958, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_hcth_407p) = { XC_GGA_XC_HCTH_407P, XC_EXCHANGE_CORRELATION, "HCTH/407+", XC_FAMILY_GGA, {&xc_ref_Boese2003_5965, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_n12) = { XC_GGA_C_N12, XC_CORRELATION, "Minnesota N12 functional", XC_FAMILY_GGA, {&xc_ref_Peverati2012_2310, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_n12_sx) = { XC_GGA_C_N12_SX, XC_CORRELATION, "Minnesota N12-SX functional", XC_FAMILY_GGA, {&xc_ref_Peverati2012_16187, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_wb97) = { XC_HYB_GGA_XC_WB97, XC_EXCHANGE_CORRELATION, "wB97 range-separated functional", XC_FAMILY_HYB_GGA, {&xc_ref_Chai2008_084106, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HYB_CAM, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_wb97x) = { XC_HYB_GGA_XC_WB97X, XC_EXCHANGE_CORRELATION, "wB97X range-separated functional", XC_FAMILY_HYB_GGA, {&xc_ref_Chai2008_084106, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HYB_CAM, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_wb97x_v) = { XC_HYB_GGA_XC_WB97X_V, XC_EXCHANGE_CORRELATION, "wB97X range-separated functional", XC_FAMILY_HYB_GGA, {&xc_ref_Mardirossian2014_9904, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HYB_CAM | XC_FLAGS_VV10, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_wb97x_d) = { XC_HYB_GGA_XC_WB97X_D, XC_EXCHANGE_CORRELATION, "wB97D range-separated functional", XC_FAMILY_HYB_GGA, {&xc_ref_Chai2008_6615, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HYB_CAM, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_gam) = { XC_GGA_C_GAM, XC_CORRELATION, "GAM functional from Minnesota", XC_FAMILY_GGA, {&xc_ref_Yu2015_12146, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_DEVELOPMENT, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_1p) = { XC_HYB_GGA_XC_B97_1p, XC_EXCHANGE_CORRELATION, "version of B97 by Cohen and Handy", XC_FAMILY_HYB_GGA, {&xc_ref_Cohen2000_160, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/gga_x_pbe.c0000664000175000017500000004570312706113517012420 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_PBE 101 /* Perdew, Burke & Ernzerhof exchange */ #define XC_GGA_X_PBE_R 102 /* Perdew, Burke & Ernzerhof exchange (revised) */ #define XC_GGA_X_PBE_SOL 116 /* Perdew, Burke & Ernzerhof exchange (solids) */ #define XC_GGA_X_XPBE 123 /* xPBE reparametrization by Xu & Goddard */ #define XC_GGA_X_PBE_JSJR 126 /* JSJR reparametrization by Pedroza, Silva & Capelle */ #define XC_GGA_X_PBEK1_VDW 140 /* PBE reparametrization for vdW */ #define XC_GGA_X_RGE2 142 /* Regularized PBE */ #define XC_GGA_X_APBE 184 /* mu fixed from the semiclassical neutral atom */ #define XC_GGA_X_PBEINT 60 /* PBE for hybrid interfaces */ #define XC_GGA_X_PBE_TCA 59 /* PBE revised by Tognetti et al */ #define XC_GGA_X_PBE_MOL 49 /* Del Campo, Gazquez, Trickey and Vela (PBE-like) */ #define XC_GGA_X_LAMBDA_LO_N 45 /* lambda_LO(N) version of PBE */ #define XC_GGA_X_LAMBDA_CH_N 44 /* lambda_CH(N) version of PBE */ #define XC_GGA_X_LAMBDA_OC2_N 40 /* lambda_OC2(N) version of PBE */ #define XC_GGA_X_BGCP 38 /* Burke, Cancio, Gould, and Pittalis */ #define XC_GGA_X_PBEFE 265 /* PBE for formation energies */ #define XC_GGA_K_APBE 185 /* mu fixed from the semiclassical neutral atom */ #define XC_GGA_K_TW1 187 /* Tran and Wesolowski set 1 (Table II) */ #define XC_GGA_K_TW2 188 /* Tran and Wesolowski set 2 (Table II) */ #define XC_GGA_K_TW3 189 /* Tran and Wesolowski set 3 (Table II) */ #define XC_GGA_K_TW4 190 /* Tran and Wesolowski set 4 (Table II) */ #define XC_GGA_K_REVAPBE 55 /* revised APBE */ #define XC_GGA_K_APBEINT 54 /* interpolated version of APBE */ #define XC_GGA_K_REVAPBEINT 53 /* interpolated version of REVAPBE */ typedef struct{ FLOAT kappa, mu; /* parameters only used for PBEint and similar functionals */ FLOAT alpha, muPBE, muGE; /* parameter used in the Odashima & Capelle versions */ FLOAT lambda; } gga_x_pbe_params; static void gga_x_pbe_init(XC(func_type) *p) { static const FLOAT kappa[] = { 0.8040, /* original PBE */ 1.245, /* PBE R */ 0.8040, /* PBE sol */ 0.91954, /* xPBE */ 0.8040, /* PBE_JSJR */ 1.0, /* PBEK1_VDW */ 0.8040, /* RGE2 */ 0.8040, /* APBE (X) */ 0.8040, /* APBE (K) */ 0.8209, /* TW1 */ 0.6774, /* TW2 */ 0.8438, /* TW3 */ 0.8589, /* TW4 */ 0.8040, /* PBEint */ 1.227, /* PBE TCA */ 1.245, /* revAPBE (K) */ 0.8040, /* APBEINT (K) */ 1.245, /* revAPBEINT (K) */ 0.8040, /* PBEmol */ 2.273/M_CBRT2 - 1.0, /* LAMBDA_LO(N) */ 2.215/M_CBRT2 - 1.0, /* LAMBDA_CH(N) */ 2.00 /M_CBRT2 - 1.0, /* LAMBDA_OC2(N) */ 0.8040, /* BGCP (X) */ 0.437, /* PBEfe */ }; static const FLOAT mu[] = { 0.2195149727645171, /* PBE: mu = beta*pi^2/3, beta = 0.06672455060314922 */ 0.2195149727645171, /* PBE rev: as PBE */ 10.0/81.0, /* PBE sol */ 0.23214, /* xPBE */ 0.046*M_PI*M_PI/3.0, /* PBE_JSJR */ 0.2195149727645171, /* PBEK1_VDW: as PBE */ 10.0/81.0, /* RGE2 */ 0.260, /* APBE (X) */ 0.23889, /* APBE (K) */ 0.2335, /* TW1 */ 0.2371, /* TW2 */ 0.2319, /* TW3 */ 0.2309, /* TW4 */ 0.0, /* PBEint (to be set later) */ 0.2195149727645171, /* PBE TCA: as PBE */ 0.23889, /* revAPBE (K) */ 0.0, /* APBEINT (K) (to be set later) */ 0.0, /* REVAPBEINT (K) (to be set later) */ 0.27583, /* PBEmol */ 0.2195149727645171, /* LAMBDA_LO(N) */ 0.2195149727645171, /* LAMBDA_CH(N) */ 0.2195149727645171, /* LAMBDA_OC2(N) */ 0.249, /* BGCP (X) */ 0.346, /* PBEfe */ }; gga_x_pbe_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_pbe_params)); params = (gga_x_pbe_params *) (p->params); /* initialize structure */ params->alpha = 0.0; params->muPBE = 0.0; params->muGE = 0.0; params->lambda = 0.0; switch(p->info->number){ case XC_GGA_X_PBE: p->func = 0; break; case XC_GGA_X_PBE_R: p->func = 1; break; case XC_GGA_X_PBE_SOL: p->func = 2; break; case XC_GGA_X_XPBE: p->func = 3; break; case XC_GGA_X_PBE_JSJR: p->func = 4; break; case XC_GGA_X_PBEK1_VDW: p->func = 5; break; case XC_GGA_X_RGE2: p->func = 6; break; case XC_GGA_X_APBE: p->func = 7; break; case XC_GGA_K_APBE: p->func = 8; break; case XC_GGA_K_TW1: p->func = 9; break; case XC_GGA_K_TW2: p->func = 10; break; case XC_GGA_K_TW3: p->func = 11; break; case XC_GGA_K_TW4: p->func = 12; break; case XC_GGA_X_PBEINT: { p->func = 13; params->alpha = 0.197; params->muPBE = 0.2195149727645171; params->muGE = 10.0/81.0; break; } case XC_GGA_X_PBE_TCA: p->func = 14; break; case XC_GGA_K_REVAPBE: p->func = 15; break; case XC_GGA_K_APBEINT: { p->func = 16; params->alpha = 5.0/3.0; params->muPBE = 0.23899; params->muGE = 5.0/27.0; break; } case XC_GGA_K_REVAPBEINT: { /* equal to the previous one */ p->func = 17; params->alpha = 5.0/3.0; params->muPBE = 0.23899; params->muGE = 5.0/27.0; break; } case XC_GGA_X_PBE_MOL: p->func = 18; break; case XC_GGA_X_LAMBDA_LO_N: { p->func = 19; params->lambda = 2.273; break; } case XC_GGA_X_LAMBDA_CH_N: { p->func = 20; params->lambda = 2.215; break; } case XC_GGA_X_LAMBDA_OC2_N: { p->func = 21; params->lambda = 2.00; break; } case XC_GGA_X_BGCP: p->func = 22; break; case XC_GGA_X_PBEFE: p->func = 23; break; default:{ fprintf(stderr, "Internal error in gga_x_pbe\n"); exit(1); }} XC(gga_x_pbe_set_params)(p, kappa[p->func], mu[p->func]); } void XC(gga_x_pbe_set_params)(XC(func_type) *p, FLOAT kappa, FLOAT mu) { gga_x_pbe_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_pbe_params *) (p->params); params->kappa = kappa; params->mu = mu; } void XC(gga_x_lambda_set_params)(XC(func_type) *p, FLOAT N) { const FLOAT lambda_1 = 1.48; gga_x_pbe_params *params; FLOAT lambda; assert(p != NULL && p->params != NULL); params = (gga_x_pbe_params *) (p->params); lambda = (1.0 - 1.0/N)*params->lambda + lambda_1/N; params->kappa = lambda/M_CBRT2 - 1.0; } void XC(gga_x_pbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { gga_x_pbe_params *params; FLOAT kappa, auxmu, mu, dmu, d2mu, d3mu, ss, ss2, f0, df0, d2f0, d3f0; assert(p->params != NULL); params = (gga_x_pbe_params *) (p->params); kappa = params->kappa; ss = X2S*x; ss2 = ss*ss; if(params->alpha != 0.0){ /* PBEint and related functionals */ auxmu = 1.0 + params->alpha*ss2; mu = params->muGE + (params->muPBE - params->muGE) * params->alpha*ss2/auxmu; }else mu = params->mu; f0 = kappa + mu*ss2; if(p->info->number == XC_GGA_X_RGE2) f0 += mu*mu*ss2*ss2/kappa; *f = 1.0 + kappa*(1.0 - kappa/f0); if(order < 1) return; if(params->alpha != 0.0){ /* PBEint and related functionals */ dmu = (params->muPBE - params->muGE) * 2.0*params->alpha*ss/(auxmu*auxmu); }else dmu = 0.0; df0 = 2.0*mu*ss + dmu*ss2; if(p->info->number == XC_GGA_X_RGE2) df0 += 4.0*mu*mu*ss2*ss/kappa; *dfdx = X2S*kappa*kappa*df0/(f0*f0); if(order < 2) return; if(params->alpha != 0.0) /* PBEint and related functionals */ d2mu = (params->muPBE - params->muGE) * 2.0*params->alpha*(1.0 - 3.0*params->alpha*ss2)/(auxmu*auxmu*auxmu); else d2mu = 0.0; d2f0 = 2.0*mu + 4.0*dmu*ss + d2mu*ss2; if(p->info->number == XC_GGA_X_RGE2) d2f0 += 4.0*3.0*mu*mu*ss2/kappa; *d2fdx2 = -X2S*X2S*kappa*kappa*(2.0*df0*df0 - d2f0*f0)/(f0*f0*f0); if(order < 3) return; if(params->alpha != 0.0) /* PBEint and related functionals */ d3mu = (params->muPBE - params->muGE) * 24.0*params->alpha*params->alpha*ss*(-1.0 + params->alpha*ss2)/(auxmu*auxmu*auxmu*auxmu); else d3mu = 0.0; d3f0 = 6.0*dmu + 6.0*ss*d2mu + ss2*d3mu; if(p->info->number == XC_GGA_X_RGE2) d3f0 += 4.0*3.0*2.0*mu*mu*ss/kappa; *d3fdx3 = X2S*X2S*X2S*kappa*kappa*(6.0*df0*df0*df0 - 6.0*f0*df0*d2f0 + f0*f0*d3f0)/(f0*f0*f0*f0); } #define func XC(gga_x_pbe_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pbe) = { XC_GGA_X_PBE, XC_EXCHANGE, "Perdew, Burke & Ernzerhof", XC_FAMILY_GGA, {&xc_ref_Perdew1996_3865, &xc_ref_Perdew1996_3865_err, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbe_r) = { XC_GGA_X_PBE_R, XC_EXCHANGE, "Revised PBE from Zhang & Yang", XC_FAMILY_GGA, {&xc_ref_Zhang1998_890, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbe_sol) = { XC_GGA_X_PBE_SOL, XC_EXCHANGE, "Perdew, Burke & Ernzerhof SOL", XC_FAMILY_GGA, {&xc_ref_Perdew2008_136406, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_xpbe) = { XC_GGA_X_XPBE, XC_EXCHANGE, "Extended PBE by Xu & Goddard III", XC_FAMILY_GGA, {&xc_ref_Xu2004_4068, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbe_jsjr) = { XC_GGA_X_PBE_JSJR, XC_EXCHANGE, "Reparametrized PBE by Pedroza, Silva & Capelle", XC_FAMILY_GGA, {&xc_ref_Pedroza2009_201106, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbek1_vdw) = { XC_GGA_X_PBEK1_VDW, XC_EXCHANGE, "Reparametrized PBE for vdW", XC_FAMILY_GGA, {&xc_ref_Klimes2010_022201, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_rge2) = { XC_GGA_X_RGE2, XC_EXCHANGE, "Regularized PBE", XC_FAMILY_GGA, {&xc_ref_Ruzsinszky2009_763, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_apbe) = { XC_GGA_X_APBE, XC_EXCHANGE, "mu fixed from the semiclassical neutral atom", XC_FAMILY_GGA, {&xc_ref_Constantin2011_186406, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbeint) = { XC_GGA_X_PBEINT, XC_EXCHANGE, "PBE for hybrid interfaces", XC_FAMILY_GGA, {&xc_ref_Fabiano2010_113104, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-12, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbe_tca) = { XC_GGA_X_PBE_TCA, XC_EXCHANGE, "PBE revised by Tognetti et al", XC_FAMILY_GGA, {&xc_ref_Tognetti2008_536, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_lambda_lo_n) = { XC_GGA_X_LAMBDA_LO_N, XC_EXCHANGE, "lambda_LO(N) version of PBE", XC_FAMILY_GGA, {&xc_ref_Odashima2009_798, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_lambda_ch_n) = { XC_GGA_X_LAMBDA_CH_N, XC_EXCHANGE, "lambda_CH(N) version of PBE", XC_FAMILY_GGA, {&xc_ref_Odashima2009_798, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_lambda_oc2_n) = { XC_GGA_X_LAMBDA_OC2_N, XC_EXCHANGE, "lambda_OC2(N) version of PBE", XC_FAMILY_GGA, {&xc_ref_Odashima2009_798, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbe_mol) = { XC_GGA_X_PBE_MOL, XC_EXCHANGE, "Reparametrized PBE by del Campo, Gazquez, Trickey & Vela", XC_FAMILY_GGA, {&xc_ref_delCampo2012_104108, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_bgcp) = { XC_GGA_X_BGCP, XC_EXCHANGE, "Burke, Cancio, Gould, and Pittalis", XC_FAMILY_GGA, {&xc_ref_Burke2014_4834, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_pbefe) = { XC_GGA_X_PBEFE, XC_EXCHANGE, "PBE for formation energies", XC_FAMILY_GGA, {&xc_ref_Perez2015_3844, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x, NULL }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_apbe) = { XC_GGA_K_APBE, XC_KINETIC, "mu fixed from the semiclassical neutral atom", XC_FAMILY_GGA, {&xc_ref_Constantin2011_186406, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_revapbe) = { XC_GGA_K_REVAPBE, XC_KINETIC, "revised APBE", XC_FAMILY_GGA, {&xc_ref_Constantin2011_186406, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_tw1) = { XC_GGA_K_TW1, XC_KINETIC, "Tran and Wesolowski set 1 (Table II)", XC_FAMILY_GGA, {&xc_ref_Tran2002_441, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_tw2) = { XC_GGA_K_TW2, XC_KINETIC, "Tran and Wesolowski set 2 (Table II)", XC_FAMILY_GGA, {&xc_ref_Tran2002_441, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_tw3) = { XC_GGA_K_TW3, XC_KINETIC, "Tran and Wesolowski set 3 (Table II)", XC_FAMILY_GGA, {&xc_ref_Tran2002_441, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_tw4) = { XC_GGA_K_TW4, XC_KINETIC, "Tran and Wesolowski set 4 (Table II)", XC_FAMILY_GGA, {&xc_ref_Tran2002_441, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_apbeint) = { XC_GGA_K_APBEINT, XC_KINETIC, "interpolated version of APBE", XC_FAMILY_GGA, {&xc_ref_Laricchia2011_2439, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_revapbeint) = { XC_GGA_K_REVAPBEINT, XC_KINETIC, "interpolated version of revAPBE", XC_FAMILY_GGA, {&xc_ref_Laricchia2011_2439, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/mgga_x_br89.c0000664000175000017500000001756412706113517012617 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_MGGA_X_BR89 206 /* Becke-Roussel 89 */ #define XC_MGGA_X_BJ06 207 /* Becke & Johnson correction to Becke-Roussel 89 */ #define XC_MGGA_X_TB09 208 /* Tran & Blaha correction to Becke & Johnson */ #define XC_MGGA_X_RPP09 209 /* Rasanen, Pittalis, and Proetto correction to Becke & Johnson */ typedef struct{ FLOAT c; } mgga_x_tb09_params; static FLOAT br89_gamma = 0.8; static void mgga_x_tb09_init(XC(func_type) *p) { assert(p->params == NULL); switch(p->info->number){ case XC_MGGA_X_BR89: p->func = 0; break; case XC_MGGA_X_BJ06: p->func = 1; break; case XC_MGGA_X_TB09: p->func = 2; break; case XC_MGGA_X_RPP09: p->func = 3; break; } p->params = malloc(sizeof(mgga_x_tb09_params)); /* value of c in Becke-Johnson */ XC(mgga_x_tb09_set_params)(p, 1.0); } void XC(mgga_x_tb09_set_params)(XC(func_type) *p, FLOAT c) { mgga_x_tb09_params *params; assert(p != NULL && p->params != NULL); params = (mgga_x_tb09_params *) (p->params); params->c = c; } /* This code follows the inversion done in the PINY_MD package */ static FLOAT br_newt_raph(FLOAT a, FLOAT tol, FLOAT * res, int *ierr) { int count; FLOAT x, f; static int max_iter = 50; *ierr = 1; if(a == 0.0) return 0.0; /* starting point */ x = (a < 0.0) ? -1.0 : 1.0; count = 0; do { FLOAT arg, eee, xm2, fp; xm2 = x - 2.0; arg = 2.0*x/3.0; eee = EXP(-arg)/a; f = x*eee - xm2; fp = eee*(1.0 - 2.0/3.0*x) - 1.0; x -= f/fp; x = ABS(x); count ++; *res = ABS(f); } while((*res > tol) && (count < max_iter)); if(count == max_iter) *ierr=0; return x; } static FLOAT br_bisect(FLOAT a, FLOAT tol, int *ierr) { int count; FLOAT f, x, x1, x2; static int max_iter = 500; *ierr = 1; if(a == 0.0) return 0.0; /* starting interval */ if(a > 0.0) { x1 = 2.0 + tol; x2 = 1.0/a + 2.0; }else{ x2 = 2.0 - tol; x1 = 0.0; } /* bisection */ count = 0; do{ FLOAT arg, eee, xm2; x = 0.5*(x1 + x2); xm2 = x - 2.0; arg = 2.0*x/3.0; eee = EXP(-arg); f = x*eee - a*xm2; if(f > 0.0) x1 = x; if(f < 0.0) x2 = x; count++; }while((ABS(f) > tol) && (count < max_iter)); if(count == max_iter) *ierr=0; return x; } FLOAT XC(mgga_x_br89_get_x)(FLOAT Q) { FLOAT rhs, br_x, tol, res; int ierr; #ifdef SINGLE_PRECISION tol = 1e-6; #else tol = 5e-12; #endif /* build right-hand side of the non-linear equation Remember we use a different definition of tau */ rhs = 2.0/3.0*POW(M_PI, 2.0/3.0)/Q; br_x = br_newt_raph(rhs, tol, &res, &ierr); if(ierr == 0){ br_x = br_bisect(rhs, tol, &ierr); if(ierr == 0){ fprintf(stderr, "Warning: Convergence not reached in Becke-Roussel functional\n" "For rhs = %e (residual = %e)\n", rhs, res); } } return br_x; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT Q, br_x, v_BR, dv_BRdbx, d2v_BRdbx2, dxdQ, d2xdQ2, ff, dffdx, d2ffdx2; FLOAT cnst, c_TB09, c_HEG, exp1, exp2; Q = (r->u - 4.0*br89_gamma*r->t + 0.5*br89_gamma*r->x*r->x)/6.0; if(ABS(Q) < MIN_DENS) Q = (Q < 0) ? -MIN_DENS : MIN_DENS; br_x = XC(mgga_x_br89_get_x)(Q); cnst = -2.0*CBRT(M_PI)/X_FACTOR_C; exp1 = EXP(br_x/3.0); exp2 = EXP(-br_x); v_BR = (ABS(br_x) > pt->info->min_tau) ? exp1*(1.0 - exp2*(1.0 + br_x/2.0))/br_x : 1.0/2.0 + br_x/6.0 - br_x*br_x/18.0; v_BR *= cnst; if(pt->func == 0){ /* XC_MGGA_X_BR89 */ /* we have also to include the factor 1/2 from Eq. (9) */ r->f = - v_BR / 2.0; }else{ /* XC_MGGA_X_BJ06 & XC_MGGA_X_TB09 */ r->f = 0.0; } if(r->order < 1) return; if(pt->func == 0 || r->order > 1){ dv_BRdbx = (ABS(br_x) > pt->info->min_tau) ? (3.0 + br_x*(br_x + 2.0) + (br_x - 3.0)/exp2) / (3.0*exp1*exp1*br_x*br_x) : 1.0/6.0 - br_x/9.0; dv_BRdbx *= cnst; ff = br_x*EXP(-2.0/3.0*br_x)/(br_x - 2); dffdx = ff*(-2.0/3.0 + 1.0/br_x - 1.0/(br_x - 2.0)); dxdQ = -ff/(Q*dffdx); } if(pt->func == 0){ /* XC_MGGA_X_BR89 */ r->dfdx = -r->x*br89_gamma*dv_BRdbx*dxdQ/12.0; r->dfdt = 4.0*br89_gamma*dv_BRdbx*dxdQ/12.0; r->dfdu = -dv_BRdbx*dxdQ/12.0; }else{ assert(pt->params != NULL); c_TB09 = ((mgga_x_tb09_params *) (pt->params))->c; r->dfdrs = -c_TB09*v_BR; c_HEG = (3.0*c_TB09 - 2.0)*SQRT(5.0/12.0)/(X_FACTOR_C*M_PI); if(pt->func == 1 || pt->func == 2) /* XC_MGGA_X_BJ0 & XC_MGGA_X_TB09 */ r->dfdrs -= c_HEG*SQRT(2.0*r->t); else /* XC_MGGA_X_RPP09 */ r->dfdrs -= c_HEG*SQRT(max(2.0*r->t - r->x*r->x/4.0, 0.0)); r->dfdrs /= -r->rs; /* due to the definition of dfdrs */ } if(r->order < 2) return; if(pt->func == 0 || r->order > 2){ d2v_BRdbx2 = (ABS(br_x) > pt->info->min_tau) ? ((18.0 + (br_x - 6.0)*br_x)/exp2 - 2.0*(9.0 + br_x*(6.0 + br_x*(br_x + 2.0)))) / (9.0*exp1*exp1*br_x*br_x*br_x) : -1.0/9.0; d2v_BRdbx2 *= cnst; d2ffdx2 = dffdx*dffdx/ff + ff*(-1.0/(br_x*br_x) + 1.0/((br_x - 2.0)*(br_x - 2.0))); d2xdQ2 = -(2.0*dxdQ/Q + d2ffdx2*dxdQ*dxdQ/dffdx); } if(pt->func == 0){ /* XC_MGGA_X_BR89 */ FLOAT aux1 = d2v_BRdbx2*dxdQ*dxdQ + dv_BRdbx*d2xdQ2; r->d2fdx2 = -(aux1*br89_gamma*r->x*r->x/6.0 + dv_BRdbx*dxdQ)*br89_gamma/12.0; r->d2fdxt = aux1*br89_gamma*br89_gamma*r->x/18.0; r->d2fdxu = -aux1*br89_gamma*r->x/72.0; r->d2fdt2 = -aux1*2.0*br89_gamma*br89_gamma/9.0; r->d2fdtu = aux1*br89_gamma/18.0; r->d2fdu2 = -aux1/72.0; }else{ } } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_br89) = { XC_MGGA_X_BR89, XC_EXCHANGE, "Becke-Roussel 89", XC_FAMILY_MGGA, {&xc_ref_Becke1989_3761, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_bj06) = { XC_MGGA_X_BJ06, XC_EXCHANGE, "Becke & Johnson 06", XC_FAMILY_MGGA, {&xc_ref_Becke2006_221101, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-22, 1e-32, 1e-22, 1e-22, mgga_x_tb09_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_tb09) = { XC_MGGA_X_TB09, XC_EXCHANGE, "Tran & Blaha 09", XC_FAMILY_MGGA, {&xc_ref_Tran2009_226401, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_tb09_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_rpp09) = { XC_MGGA_X_RPP09, XC_EXCHANGE, "Rasanen, Pittalis & Proetto 09", XC_FAMILY_MGGA, {&xc_ref_Rasanen2010_044112, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-22, 1e-22, 1e-22, 1e-22, mgga_x_tb09_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-3.0.0/src/lda_xc_ksdt.c0000664000175000017500000002242712706113517012762 00000000000000/* Copyright (C) 2014 Orbital-free DFT group at University of Florida, USA This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /*********************************************************************** Exchange and correlation free energy density and potential as parametrized by Valentin V. Karasiev, Travis Sjostrom, James Dufty, and S. B. Trickey Ported to C and libxc by Lazaro Calderin and Miguel Marques ************************************************************************/ #define XC_LDA_XC_KSDT 259 /* Karasiev et al. parametrization */ static const FLOAT ksdt_a[6] = {0.750, 3.043630, -0.0922700, 1.703500, 8.310510, 5.11050}; static const FLOAT ksdt_b[2][5] = { /* b5 = Sqrt[3/2]/(lambda)*b3 */ {0.2839970, 48.9321540, 0.3709190, 61.0953570, 0.871837422702767684673873513724}, {0.3290010, 111.5983080, 0.5370530,105.0866630, 1.26233194679913807935662124247} }; static const FLOAT ksdt_c[2][3] = { {0.8700890, 0.1930770, 2.4146440}, {0.8489300, 0.1679520, 0.0888200} }; static const FLOAT ksdt_d[2][5] = { {0.5798240, 94.5374540, 97.8396030, 59.9399990, 24.3880370}, {0.5513300, 180.2131590, 134.4862310, 103.8616950, 17.7507100} }; static const FLOAT ksdt_e[2][5] = { {0.2120360, 16.7312490, 28.4857920, 34.0288760, 17.2355150}, {0.1531240, 19.5439450, 43.4003370, 120.2551450, 15.6628360} }; typedef struct{ FLOAT T; } lda_xc_ksdt_params; static void lda_xc_ksdt_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(lda_xc_ksdt_params)); XC(lda_xc_ksdt_set_params)(p, 0.0); } void XC(lda_xc_ksdt_set_params)(XC(func_type) *p, FLOAT T) { lda_xc_ksdt_params *params; assert(p != NULL && p->params != NULL); params = (lda_xc_ksdt_params *) (p->params); params->T = T; } void ksdt_fxc(int ispin, int order, FLOAT t, FLOAT *rs, FLOAT *fxc, FLOAT *dfxcdt, FLOAT *dfxcdrs, FLOAT *d2fxdt2, FLOAT *d2fxcrsdt, FLOAT *d2fxcdrs2) { const FLOAT lambda = 0.521061761197848019684674268560; /* pow(4/(9*pi), 1.0/3.0) */ const FLOAT a0 = 0.610887057710857191300739313402; /* 1/(pi*lambda) */ FLOAT omega; FLOAT t2, t3, t4, sqrtt, tanht, tanhsqrt; FLOAT a_num, a_den, aa, b_num, b_den, bb, d_num, d_den, dd, e_num, e_den, ee, c_num, cc; FLOAT f1, fxc_num, fxc_den; FLOAT dtanht, dtanhsqrt; FLOAT da_num, da_den, daa, db_num, db_den, dbb, dd_num, dd_den, ddd, de_num, de_den, dee, dc_num, dcc; FLOAT df1, dfxc_numdt, dfxc_dendt, dfxc_numdrs, dfxc_dendrs; omega = (ispin == 0) ? 1.0 : M_CBRT2; t2 = t*t; t3 = t2*t; t4 = t3*t; sqrtt = SQRT(t); tanht = tanh(1.0/t); tanhsqrt = tanh(1.0/sqrtt); a_num = ksdt_a[0] + ksdt_a[1]*t2 + ksdt_a[2]*t3 + ksdt_a[3]*t4; a_den = 1.0 + ksdt_a[4]*t2 + ksdt_a[5]*t4; aa = a0*tanht*a_num/a_den; b_num = ksdt_b[ispin][0] + ksdt_b[ispin][1]*t2 + ksdt_b[ispin][2]*t4; b_den = 1.0 + ksdt_b[ispin][3]*t2 + omega*ksdt_b[ispin][4]*t4; bb = tanhsqrt*b_num/b_den; d_num = ksdt_d[ispin][0] + ksdt_d[ispin][1]*t2 + ksdt_d[ispin][2]*t4; d_den = 1.0 + ksdt_d[ispin][3]*t2 + ksdt_d[ispin][4]*t4; dd = tanhsqrt*d_num/d_den; e_num = ksdt_e[ispin][0] + ksdt_e[ispin][1]*t2 + ksdt_e[ispin][2]*t4; e_den = 1.0 + ksdt_e[ispin][3]*t2 + ksdt_e[ispin][4]*t4; ee = tanht*e_num/e_den; c_num = ksdt_c[ispin][0] + ksdt_c[ispin][1]*EXP(-ksdt_c[ispin][2]/t); cc = c_num*ee; f1 = -1.0/rs[1]; fxc_num = omega*aa + bb*rs[0] + cc*rs[1]; fxc_den = 1.0 + dd*rs[0] + ee*rs[1]; *fxc = f1*fxc_num/fxc_den; if(order < 1) return; /* derivatives */ dtanht = (tanht*tanht - 1.0)/t2; dtanhsqrt = (tanhsqrt*tanhsqrt - 1.0)/(2.0*t*sqrtt); da_num = ksdt_a[1]*2.0*t + ksdt_a[2]*3.0*t2 + ksdt_a[3]*4.0*t3; da_den = ksdt_a[4]*2.0*t + ksdt_a[5]*4.0*t3; daa = a0*DFRACTION(tanht*a_num, dtanht*a_num + tanht*da_num, a_den, da_den); db_num = ksdt_b[ispin][1]*2.0*t + ksdt_b[ispin][2]*4.0*t3; db_den = ksdt_b[ispin][3]*2.0*t + omega*ksdt_b[ispin][4]*4.0*t3; dbb = DFRACTION(tanhsqrt*b_num, dtanhsqrt*b_num + tanhsqrt*db_num, b_den, db_den); dd_num = ksdt_d[ispin][1]*2.0*t + ksdt_d[ispin][2]*4.0*t3; dd_den = ksdt_d[ispin][3]*2.0*t + ksdt_d[ispin][4]*4.0*t3; ddd = DFRACTION(tanhsqrt*d_num, dtanhsqrt*d_num + tanhsqrt*dd_num, d_den, dd_den); de_num = ksdt_e[ispin][1]*2.0*t + ksdt_e[ispin][2]*4.0*t3; de_den = ksdt_e[ispin][3]*2.0*t + ksdt_e[ispin][4]*4.0*t3; dee = DFRACTION(tanht*e_num, dtanht*e_num + tanht*de_num, e_den, de_den); dc_num = ksdt_c[ispin][1]*ksdt_c[ispin][2]*exp(-ksdt_c[ispin][2]/t)/t2; dcc = dc_num*ee + c_num*dee; dfxc_numdt = omega*daa + dbb*rs[0] + dcc*rs[1]; dfxc_dendt = ddd*rs[0] + dee*rs[1]; *dfxcdt = DFRACTION(f1*fxc_num, f1*dfxc_numdt, fxc_den, dfxc_dendt); df1 = -f1/rs[1]; dfxc_numdrs = bb/(2.0*rs[0]) + cc; dfxc_dendrs = dd/(2.0*rs[0]) + ee; *dfxcdrs = DFRACTION(f1*fxc_num, df1*fxc_num + f1*dfxc_numdrs, fxc_den, dfxc_dendrs); if(order < 2) return; } void ksdt_alpha(int order, FLOAT t, FLOAT *rs, FLOAT *alpha, FLOAT *dalphadt, FLOAT *dalphadrs) { const FLOAT ksdt_g[] = {2.0/3.0, -0.0139261, 0.183208}; const FLOAT ksdt_l[] = {1.064009, 0.572565}; FLOAT ll, gg_num, gg_den, gg, aux; FLOAT dlldt, dlldrs, dggdrs, dauxdt, dauxdrs; ll = ksdt_l[0] + ksdt_l[1]*t*rs[0]; gg_num = ksdt_g[0] + ksdt_g[1]*rs[1]; gg_den = 1.0 + ksdt_g[2]*rs[1]; gg = gg_num/gg_den; aux = EXP(-t*ll); *alpha = 2.0 - gg*aux; if(order < 1) return; dlldt = ksdt_l[1]*rs[0]; dlldrs = ksdt_l[1]*t/(2.0*rs[0]); dggdrs = DFRACTION(gg_num, ksdt_g[1], gg_den, ksdt_g[2]); dauxdt = -(ll + t*dlldt)*aux; dauxdrs = -t*dlldrs*aux; *dalphadt = -gg*dauxdt; *dalphadrs = -(dggdrs*aux + gg*dauxdrs); } void ksdt_phi(int order, FLOAT zeta, FLOAT alpha, FLOAT *phi, FLOAT *dphidz, FLOAT *dphidalpha) { FLOAT fzetafactor, opz, omz, opza, omza; fzetafactor = POW(2.0, alpha) - 2.0; opz = 1.0 + zeta; omz = 1.0 - zeta; opza = POW(opz, alpha); omza = POW(omz, alpha); *phi = (opza + omza - 2.0)/fzetafactor; if(order < 1) return; // *dphidz = alpha*(opza/opz - omza/omz)/fzetafactor; *dphidz = alpha*( POW(opz,alpha-1.0) - POW(omz,alpha-1.0) )/fzetafactor; if( omz != 0.0 ){ *dphidalpha = DFRACTION(opza + omza - 2.0, opza*LOG(opz) + omza*LOG(omz), fzetafactor, POW(2.0, alpha)*LOG(2.0)); }else{ *dphidalpha = DFRACTION(opza + omza - 2.0, opza*LOG(opz), fzetafactor, POW(2.0, alpha)*LOG(2.0)); } } /* the functional */ void XC(lda_xc_ksdt2)(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT temp, tr_factor, tt, dtdrs; FLOAT fxc0, dfxc0dt, dfxc0drs, d2fxc0dt2, d2fxc0drst, d2fxc0drs2; FLOAT fxc1, dfxc1dt, dfxc1drs, d2fxc1dt2, d2fxc1drst, d2fxc1drs2; FLOAT alpha, dalphadt, dalphadrs; FLOAT phi, dphidz, dphidalpha; assert(p->params != NULL); temp = max(((lda_xc_ksdt_params *) (p->params))->T, 1e-8); //tr_factor = 2.0/CBRT(3.0*M_PI*M_PI); //tr_factor *= tr_factor*temp/(RS_FACTOR*RS_FACTOR); tr_factor = CBRT(4.0/(9.0*M_PI)); tr_factor *= tr_factor*2.0*temp; tt = tr_factor*r->rs[2]; ksdt_fxc(0, r->order, tt, r->rs, &fxc0, &dfxc0dt, &dfxc0drs, &d2fxc0dt2, &d2fxc0drst, &d2fxc0drs2); if(p->nspin == XC_UNPOLARIZED){ r->zk = fxc0; }else{ ksdt_fxc(1, r->order, tt/(M_CBRT2*M_CBRT2), r->rs, &fxc1, &dfxc1dt, &dfxc1drs, &d2fxc1dt2, &d2fxc1drst, &d2fxc1drs2); ksdt_alpha(r->order, tt, r->rs, &alpha, &dalphadt, &dalphadrs); ksdt_phi(r->order, r->zeta, alpha, &phi, &dphidz, &dphidalpha); r->zk = fxc0 + (fxc1 - fxc0)*phi; } if(r->order < 1) return; dtdrs = tr_factor*2.0*r->rs[1]; if(p->nspin == XC_UNPOLARIZED){ r->dedrs = dfxc0drs + dfxc0dt*dtdrs; }else{ dfxc1dt /= M_CBRT2*M_CBRT2; r->dedrs = dfxc0drs + (dfxc1drs - dfxc0drs)*phi + (dfxc0dt + (dfxc1dt - dfxc0dt)*phi)*dtdrs + (fxc1 - fxc0)*dphidalpha*(dalphadrs + dalphadt*dtdrs); r->dedz = (fxc1 - fxc0)*dphidz; } } #define func XC(lda_xc_ksdt2) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_xc_ksdt) = { XC_LDA_XC_KSDT, XC_EXCHANGE_CORRELATION, "Karasiev, Sjostrom, Dufty & Trickey", XC_FAMILY_LDA, {&xc_ref_Karasiev2014_076403, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 0.0, 0.0, 1e-32, lda_xc_ksdt_init, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/work_lda.c0000664000175000017500000001043512706113517012301 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /** * @file work_lda.c * @brief This file is to be included in LDA functionals. As often these * functionals are written as a function of rs and zeta, this * routine performs the necessary conversions between this and a functional * of rho. */ #ifndef XC_DIMENSIONS #define XC_DIMENSIONS 3 #endif #include /** * @param[in,out] func_type: pointer to pspdata structure to be initialized */ static void work_lda(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3) { XC(lda_work_t) r; int is, ip; FLOAT dens, drs, d2rs, d3rs; /* Wigner radius */ # if XC_DIMENSIONS == 1 const FLOAT cnst_rs = 0.5; # elif XC_DIMENSIONS == 2 const FLOAT cnst_rs = 1.0/M_SQRTPI; # else /* three dimensions */ const FLOAT cnst_rs = RS_FACTOR; # endif /* Initialize memory */ memset(&r, 0, sizeof(r)); r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(v3rho3 != NULL) r.order = 3; if(r.order < 0) return; for(ip = 0; ip < np; ip++){ XC(rho2dzeta)(p->nspin, rho, &dens, &r.zeta); if(dens < p->info->min_dens) goto end_ip_loop; r.rs[1] = cnst_rs*POW(dens, -1.0/XC_DIMENSIONS); r.rs[0] = SQRT(r.rs[1]); r.rs[2] = r.rs[1]*r.rs[1]; func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk = r.zk; if(r.order < 1) goto end_ip_loop; drs = -r.rs[1]/(XC_DIMENSIONS*dens); if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[0] = r.zk + dens*r.dedrs*drs; if(p->nspin == XC_POLARIZED){ vrho[1] = vrho[0] - (r.zeta + 1.0)*r.dedz; vrho[0] = vrho[0] - (r.zeta - 1.0)*r.dedz; } } if(r.order < 2) goto end_ip_loop; d2rs = -drs*(1.0 + XC_DIMENSIONS)/(XC_DIMENSIONS*dens); if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[0] = r.dedrs*(2.0*drs + dens*d2rs) + dens*r.d2edrs2*drs*drs; if(p->nspin == XC_POLARIZED){ FLOAT sign[3][2] = {{-1.0, -1.0}, {-1.0, +1.0}, {+1.0, +1.0}}; for(is=2; is>=0; is--){ v2rho2[is] = v2rho2[0] - r.d2edrsz*(2.0*r.zeta + sign[is][0] + sign[is][1])*drs + (r.zeta + sign[is][0])*(r.zeta + sign[is][1])*r.d2edz2/dens; } } } if(r.order < 3) goto end_ip_loop; d3rs = -d2rs*(1.0 + 2.0*XC_DIMENSIONS)/(XC_DIMENSIONS*dens); if(v3rho3 != NULL && (p->info->flags & XC_FLAGS_HAVE_KXC)){ v3rho3[0] = r.dedrs*(3.0*d2rs + dens*d3rs) + 3.0*r.d2edrs2*drs*(drs + dens*d2rs) + r.d3edrs3*dens*drs*drs*drs; if(p->nspin == XC_POLARIZED){ FLOAT sign[4][3] = {{-1.0, -1.0, -1.0}, {-1.0, -1.0, +1.0}, {-1.0, +1.0, +1.0}, {+1.0, +1.0, +1.0}}; for(is=3; is>=0; is--){ FLOAT ff; v3rho3[is] = v3rho3[0] - (2.0*r.zeta + sign[is][0] + sign[is][1])*(d2rs*r.d2edrsz + drs*drs*r.d3edrs2z); v3rho3[is] += (r.zeta + sign[is][0])*(r.zeta + sign[is][1])*(-r.d2edz2/dens + r.d3edrsz2*drs)/dens; ff = r.d2edrsz*(2.0*drs + dens*d2rs) + dens*r.d3edrs2z*drs*drs; ff += -2.0*r.d2edrsz*drs - r.d3edrsz2*(2.0*r.zeta + sign[is][0] + sign[is][1])*drs; ff += (r.zeta + sign[is][0])*(r.zeta + sign[is][1])*r.d3edz3/dens; ff += (2.0*r.zeta + sign[is][0] + sign[is][1])*r.d2edz2/dens; v3rho3[is] += -ff*(r.zeta + sign[is][2])/dens; } } } end_ip_loop: rho += p->n_rho; if(zk != NULL) zk += p->n_zk; if(vrho != NULL) vrho += p->n_vrho; if(v2rho2 != NULL) v2rho2 += p->n_v2rho2; if(v3rho3 != NULL) v3rho3 += p->n_v3rho3; } /* for(ip) */ } libxc-3.0.0/src/mix_func.c0000664000175000017500000001407212706113517012310 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define is_mgga(id) ((id) == XC_FAMILY_MGGA || (id) == XC_FAMILY_HYB_MGGA) #define is_gga(id) ((id) == XC_FAMILY_GGA || (id) == XC_FAMILY_HYB_GGA || is_mgga(id)) #define is_lda(id) ((id) == XC_FAMILY_LDA || is_gga(is)) #define safe_free(pt) if(pt != NULL) free(pt) void XC(mix_func) (const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { const XC(func_type) *aux; FLOAT *zk_, *vrho_, *vsigma_, *vlapl_, *vtau_; FLOAT *v2rho2_, *v2sigma2_, *v2lapl2_, *v2tau2_; FLOAT *v2rhosigma_, *v2rholapl_, *v2rhotau_; FLOAT *v2sigmalapl_, *v2sigmatau_, *v2lapltau_; int ip, ii; /* prepare buffers that will hold the results from the individual functionals */ zk_ = NULL; vrho_ = vsigma_ = vlapl_ = vtau_ = NULL; v2rho2_ = v2sigma2_ = v2lapl2_ = v2tau2_ = NULL; v2rhosigma_ = v2rholapl_ = v2rhotau_ = NULL; v2sigmalapl_ = v2sigmatau_ = v2lapltau_ = NULL; if(zk != NULL) zk_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_zk); if(vrho != NULL){ vrho_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vrho); if(is_gga(func->info->family)){ vsigma_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vsigma); } if(is_mgga(func->info->family)){ vlapl_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vlapl); vtau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vtau); } } if(v2rho2 != NULL){ v2rho2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rho2); if(is_gga(func->info->family)){ v2sigma2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2sigma2); v2rhosigma_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rhosigma); } if(is_mgga(func->info->family)){ v2lapl2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2lapl2); v2tau2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2tau2); v2rholapl_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rholapl); v2rhotau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rhotau); v2sigmalapl_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2sigmalapl); v2sigmatau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2sigmatau); v2lapltau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2lapltau); } } /* we now add the different components */ for(ii=0; iin_func_aux; ii++){ aux = func->func_aux[ii]; switch(aux->info->family){ case XC_FAMILY_LDA: XC(lda)(aux, np, rho, zk_, vrho_, v2rho2_, NULL); break; case XC_FAMILY_GGA: XC(gga)(aux, np, rho, sigma, zk_, vrho_, vsigma_, v2rho2_, v2rhosigma_, v2sigma2_, NULL, NULL, NULL, NULL); break; case XC_FAMILY_MGGA: XC(mgga)(aux, np, rho, sigma, lapl, tau, zk_, vrho_, vsigma_, vlapl_, vtau_, v2rho2_, v2sigma2_, v2lapl2_, v2tau2_, v2rhosigma_, v2rholapl_, v2rhotau_, v2sigmalapl_, v2sigmatau_, v2lapltau_); break; } if(zk != NULL) for(ip = 0; ip < np*func->n_zk; ip++) zk[ip] += func->mix_coef[ii] * zk_[ip]; if(vrho != NULL){ for(ip = 0; ip < np*func->n_vrho; ip++) vrho[ip] += func->mix_coef[ii] * vrho_[ip]; if(is_gga(func->info->family) && is_gga(aux->info->family)) for(ip = 0; ip < np*func->n_vsigma; ip++) vsigma[ip] += func->mix_coef[ii] * vsigma_[ip]; if(is_mgga(func->info->family) && is_mgga(aux->info->family)){ for(ip = 0; ip < np*func->n_vlapl; ip++) vlapl[ip] += func->mix_coef[ii] * vlapl_[ip]; for(ip = 0; ip < np*func->n_vtau; ip++) vtau[ip] += func->mix_coef[ii] * vtau_[ip]; } } if(v2rho2 != NULL){ for(ip = 0; ip < np*func->n_v2rho2; ip++) v2rho2[ip] += func->mix_coef[ii] * v2rho2_[ip]; if(is_gga(func->info->family) && is_gga(aux->info->family)){ for(ip = 0; ip < np*func->n_v2rhosigma; ip++) v2rhosigma[ip] += func->mix_coef[ii] * v2rhosigma_[ip]; for(ip = 0; ip < np*func->n_v2sigma2; ip++) v2sigma2[ip] += func->mix_coef[ii] * v2sigma2_[ip]; } if(is_mgga(func->info->family) && is_mgga(aux->info->family)){ for(ip = 0; ip < np*func->n_v2lapl2; ip++) v2lapl2[ip] += func->mix_coef[ii] * v2lapl2_[ip]; for(ip = 0; ip < np*func->n_v2tau2; ip++) v2tau2[ip] += func->mix_coef[ii] * v2tau2_[ip]; for(ip = 0; ip < np*func->n_v2rholapl; ip++) v2rholapl[ip] += func->mix_coef[ii] * v2rholapl_[ip]; for(ip = 0; ip < np*func->n_v2rhotau; ip++) v2rhotau[ip] += func->mix_coef[ii] * v2rhotau_[ip]; for(ip = 0; ip < np*func->n_v2sigmalapl; ip++) v2sigmalapl[ip] += func->mix_coef[ii] * v2sigmalapl_[ip]; for(ip = 0; ip < np*func->n_v2sigmatau; ip++) v2sigmatau[ip] += func->mix_coef[ii] * v2sigmatau_[ip]; for(ip = 0; ip < np*func->n_v2lapltau; ip++) v2lapltau[ip] += func->mix_coef[ii] * v2lapltau_[ip]; } } } /* deallocate internal buffers */ safe_free(zk_); safe_free(vrho_); safe_free(vsigma_); safe_free(vlapl_); safe_free(vtau_); safe_free(v2rho2_); safe_free(v2sigma2_); safe_free(v2lapl2_); safe_free(v2tau2_); safe_free(v2rhosigma_); safe_free(v2rholapl_); safe_free(v2rhotau_); safe_free(v2sigmalapl_); safe_free(v2sigmatau_); safe_free(v2lapltau_); } libxc-3.0.0/src/gga_c_tca.c0000664000175000017500000001212212706113517012361 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_TCA 100 /* Tognetti, Cortona, Adamo */ #define XC_GGA_C_REVTCA 99 /* Tognetti, Cortona, Adamo (revised) */ static void gga_c_tca_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_RC04, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT sigma=1.43, alpha=2.30; const FLOAT xconv = X2S*M_CBRT2; FLOAT ss, ssalpha, aux, Bs, dBs, d2Bs; FLOAT zeta2, zeta4, aa, arg, dargdrs, dargdxt, sinc, dsinc, DD, dDDdz, dDDdrs, dDDdxt; FLOAT d2sinc, d2argdrs2, d2argdrsxt, d2DDdrs2, d2DDdrsz, d2DDdrsxt, d2DDdz2, d2DDdzxt, d2DDdxt2; XC(lda_work_t) pw; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_rc04_func)(p->func_aux[0], &pw); ss = xconv*r->xt; ssalpha = POW(ss, alpha); aux = 1.0 + sigma*ssalpha; Bs = 1.0/aux; if(p->info->number == XC_GGA_C_REVTCA){ zeta2 = r->zeta*r->zeta; zeta4 = zeta2*zeta2; aa = M_PI*CBRT(9.0*M_PI/4.0); arg = aa*ss/r->rs; sinc = (arg == 0.0) ? 1.0 : SIN(arg)/arg; DD = 1.0 - zeta4*(1.0 - sinc*sinc); }else{ DD = 1.0; } r->f = pw.zk*Bs*DD; if(r->order < 1) return; dBs = -sigma*alpha*ssalpha * xconv/(ss*aux*aux); if(p->info->number == XC_GGA_C_REVTCA){ dsinc = (arg == 0.0) ? 0.0 : COS(arg)/arg - SIN(arg)/(arg*arg); dargdrs = -arg/r->rs; dargdxt = aa*xconv/r->rs; dDDdrs = 2.0*zeta4*sinc*dsinc*dargdrs; dDDdxt = 2.0*zeta4*sinc*dsinc*dargdxt; dDDdz = -4.0*r->zeta*zeta2*(1.0 - sinc*sinc); }else{ dDDdrs = 0.0; dDDdz = 0.0; dDDdxt = 0.0; } r->dfdrs = Bs*(pw.dedrs*DD + pw.zk*dDDdrs); r->dfdz = Bs*(pw.dedz *DD + pw.zk*dDDdz); r->dfdxt = pw.zk*(dBs*DD + Bs*dDDdxt); r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2Bs = -dBs/(ss*aux) * xconv * (1.0 - alpha + sigma*(1.0 + alpha)*ssalpha); if(p->info->number == XC_GGA_C_REVTCA){ d2sinc = (arg == 0.0) ? -1.0/3.0 : -(2.0*arg*COS(arg) + (arg*arg - 2.0)*SIN(arg))/(arg*arg*arg); d2argdrs2 = -2.0*dargdrs/r->rs; d2argdrsxt = -dargdxt/r->rs; d2DDdrs2 = 2.0*zeta4*((dsinc*dsinc + sinc*d2sinc)*dargdrs*dargdrs + sinc*dsinc*d2argdrs2); d2DDdrsz = 8.0*r->zeta*zeta2*sinc*dsinc*dargdrs; d2DDdrsxt = 2.0*zeta4*((dsinc*dsinc + sinc*d2sinc)*dargdrs*dargdxt + sinc*dsinc*d2argdrsxt); d2DDdz2 = -12.0*zeta2*(1.0 - sinc*sinc); d2DDdzxt = 8.0*r->zeta*zeta2*sinc*dsinc*dargdxt; d2DDdxt2 = 2.0*zeta4*((dsinc*dsinc + sinc*d2sinc)*dargdxt*dargdxt); }else{ d2DDdrs2 = 0.0; d2DDdrsz = 0.0; d2DDdrsxt = 0.0; d2DDdz2 = 0.0; d2DDdzxt = 0.0; d2DDdxt2 = 0.0; } r->d2fdrs2 = Bs*(pw.d2edrs2*DD + 2.0*pw.dedrs*dDDdrs + pw.zk*d2DDdrs2); r->d2fdrsz = Bs*(pw.d2edrsz*DD + pw.dedrs*dDDdz + pw.dedz*dDDdrs + pw.zk*d2DDdrsz); r->d2fdrsxt = pw.dedrs*(dBs*DD + Bs*dDDdxt) + pw.zk*(dBs*dDDdrs + Bs*d2DDdrsxt); r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = Bs*(pw.d2edz2*DD + 2.0*pw.dedz*dDDdz + pw.zk*d2DDdz2); r->d2fdzxt = pw.dedz*(dBs*DD + Bs*dDDdxt) + pw.zk*(dBs*dDDdz + Bs*d2DDdzxt); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = pw.zk*(d2Bs*DD + 2.0*dBs*dDDdxt + Bs*d2DDdxt2); r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_tca) = { XC_GGA_C_TCA, XC_CORRELATION, "Tognetti, Cortona, Adamo", XC_FAMILY_GGA, {&xc_ref_Tognetti2008_034101, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_tca_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_c_revtca) = { XC_GGA_C_REVTCA, XC_CORRELATION, "Tognetti, Cortona, Adamo (revised)", XC_FAMILY_GGA, {&xc_ref_Tognetti2008_536, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_tca_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/libxc_master.F900000664000175000017500000006201512706113517013270 00000000000000!! Copyright (C) 2003-2015 Miguel Marques !! All rights reserved. !! !! This file is dual-licensed under a GPL and a BSD license !! !! GPL License: !! !! This program is free software; you can redistribute it and/or modify !! it under the terms of the GNU Lesser General Public License as published by !! the Free Software Foundation; either version 2, or (at your option) !! any later version. !! !! This program is distributed in the hope that it will be useful, !! but WITHOUT ANY WARRANTY; without even the implied warranty of !! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the !! GNU Lesser General Public License for more details. !! !! You should have received a copy of the GNU Lesser General Public License !! along with this program; if not, write to the Free Software !! Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA !! 02110-1301, USA. !! !! BSD License: !! !! Redistribution and use in source and binary forms, with or without !! modification, are permitted provided that the following conditions !! are met: !! !! 1. Redistributions of source code must retain the above copyright !! notice, this list of conditions and the following disclaimer. !! !! 2. Redistributions in binary form must reproduce the above !! copyright notice, this list of conditions and the following !! disclaimer in the documentation and/or other materials provided !! with the distribution. !! !! 3. Neither the name of the copyright holder nor the names of its !! contributors may be used to endorse or promote products derived !! from this software without specific prior written permission. !! !! THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS !! "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT !! LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS !! FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE !! COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE FOR ANY DIRECT, !! INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES !! (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR !! SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) !! HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, !! STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) !! ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED !! OF THE POSSIBILITY OF SUCH DAMAGE. !! $Id: libxc_master.F90 12341 2016-04-20 18:50:29Z dstrubbe $ #ifdef SINGLE_PRECISION # define XC_F90(x) xc_s_f90_ ## x #else # define XC_F90(x) xc_f90_ ## x #endif !------------------------------------------------------------------- module XC_F90(types_m) #ifdef SINGLE_PRECISION integer, public, parameter :: xc_f90_kind = selected_real_kind(4) #else integer, public, parameter :: xc_f90_kind = selected_real_kind(14) #endif type XC_F90(pointer_t) private integer, pointer :: buffer end type XC_F90(pointer_t) end module XC_F90(types_m) !------------------------------------------------------------------- module XC_F90(lib_m) use XC_F90(types_m) use libxc_funcs_m implicit none public ! Families of xc functionals integer, parameter :: & XC_FAMILY_UNKNOWN = -1, & XC_FAMILY_NONE = 0, & XC_FAMILY_LDA = 1, & XC_FAMILY_GGA = 2, & XC_FAMILY_MGGA = 4, & XC_FAMILY_LCA = 8, & XC_FAMILY_OEP = 16, & XC_FAMILY_HYB_GGA = 32, & XC_FAMILY_HYB_MGGA = 64 integer, parameter :: & XC_UNPOLARIZED = 1, & ! Spin unpolarized XC_POLARIZED = 2 ! Spin polarized integer, parameter :: & XC_NON_RELATIVISTIC = 0, & ! Functional includes or not relativistic XC_RELATIVISTIC = 1 ! corrections. Only available in some functionals. ! Kinds integer, parameter :: & XC_EXCHANGE = 0, & XC_CORRELATION = 1, & XC_EXCHANGE_CORRELATION = 2, & XC_KINETIC = 3 integer, parameter :: & XC_FLAGS_HAVE_EXC = 1, & XC_FLAGS_HAVE_VXC = 2, & XC_FLAGS_HAVE_FXC = 4, & XC_FLAGS_HAVE_KXC = 8, & XC_FLAGS_HAVE_LXC = 16, & XC_FLAGS_1D = 32, & XC_FLAGS_2D = 64, & XC_FLAGS_3D = 128, & XC_FLAGS_STABLE = 512, & XC_FLAGS_DEVELOPMENT = 1024 ! These are old names kept for compatibility, and that should disappear soon integer, parameter :: XC_GGA_C_VPBE = 83 integer, parameter :: XC_GGA_XC_LB = 160 integer, parameter :: XC_GGA_K_ABSR1 = 506 integer, parameter :: XC_GGA_K_ABSR2 = 507 !---------------------------------------------------------------- interface subroutine XC_F90(version)(major, minor, micro) integer, intent(out) :: major, minor, micro end subroutine XC_F90(version) subroutine XC_F90(version_string)(version) character(len=10), intent(out) :: version end subroutine XC_F90(version_string) end interface !---------------------------------------------------------------- interface integer function XC_F90(info_number)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_number) integer function XC_F90(info_kind)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_kind) subroutine XC_F90(info_name)(info, s) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info character(len=*), intent(out) :: s end subroutine XC_F90(info_name) integer function XC_F90(info_family)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_family) integer function XC_F90(info_flags)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_flags) subroutine XC_F90(info_refs)(info, number, s) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info integer, intent(inout) :: number ! number of the reference. Must be 0 in the first call character(len=*), intent(out) :: s ! the string that is output end subroutine XC_F90(info_refs) subroutine XC_F90(functional_get_name)(func_number, func_string) integer, intent(in) :: func_number character(len=256), intent(out) :: func_string end subroutine XC_F90(functional_get_name) integer function XC_F90(functional_get_number)(func_string) character(len=*), intent(in) :: func_string end function XC_F90(functional_get_number) integer function XC_F90(family_from_id)(id) use XC_F90(types_m) integer, intent(in) :: id end function XC_F90(family_from_id) end interface !---------------------------------------------------------------- interface subroutine XC_F90(func_init)(p, info, functional, nspin) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(out) :: p type(XC_F90(pointer_t)), intent(out) :: info integer, intent(in) :: functional integer, intent(in) :: nspin end subroutine XC_F90(func_init) subroutine XC_F90(func_end)(p) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p end subroutine XC_F90(func_end) end interface ! LDAs !---------------------------------------------------------------- interface subroutine XC_F90(lda)(p, np, rho, zk, vrho, fxc, kxc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle real(xc_f90_kind), intent(out) :: vrho ! v(nspin) the potential real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel real(xc_f90_kind), intent(out) :: kxc ! v(nspin,nspin,nspin) the derivative of xc kernel end subroutine XC_F90(lda) subroutine XC_F90(lda_exc)(p, np, rho, zk) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle end subroutine XC_F90(lda_exc) subroutine XC_F90(lda_exc_vxc)(p, np, rho, e, v) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: e ! the energy per unit particle real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential end subroutine XC_F90(lda_exc_vxc) subroutine XC_F90(lda_vxc)(p, np, rho, v) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential end subroutine XC_F90(lda_vxc) subroutine XC_F90(lda_vxc_fxc)(p, np, rho, v, fxc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel end subroutine XC_F90(lda_vxc_fxc) subroutine XC_F90(lda_fxc)(p, np, rho, fxc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel end subroutine XC_F90(lda_fxc) subroutine XC_F90(lda_kxc)(p, np, rho, kxc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: kxc end subroutine XC_F90(lda_kxc) end interface interface subroutine XC_F90(lda_x_1d_set_par)(p, interaction, bb) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p integer, intent(in) :: interaction real(xc_f90_kind), intent(in) :: bb end subroutine XC_F90(lda_x_1d_set_par) subroutine XC_F90(lda_c_xalpha_set_par)(p, alpha) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: alpha end subroutine XC_F90(lda_c_xalpha_set_par) subroutine XC_F90(lda_x_set_par)(p, alpha, relativistic, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: alpha ! of Xalpha, set to 4/3 to obtain standard LDA integer, intent(in) :: relativistic real(xc_f90_kind), intent(in) :: omega end subroutine XC_F90(lda_x_set_par) subroutine XC_F90(lda_c_1d_csc_set_par)(p, interaction, bb) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p integer, intent(in) :: interaction real(xc_f90_kind), intent(in) :: bb end subroutine XC_F90(lda_c_1d_csc_set_par) subroutine XC_F90(lda_c_2d_prm_set_par)(p, N) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: N end subroutine XC_F90(lda_c_2d_prm_set_par) end interface ! GGAs !---------------------------------------------------------------- interface subroutine XC_F90(gga)(p, np, rho, sigma, zk, vrho, vsigma, & v2rho2, v2rhosigma, v2sigma2, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v3rho3 real(xc_f90_kind), intent(out) :: v3rho2sigma real(xc_f90_kind), intent(out) :: v3rhosigma2 real(xc_f90_kind), intent(out) :: v3sigma3 end subroutine XC_F90(gga) subroutine XC_F90(gga_exc)(p, np, rho, sigma, zk) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk end subroutine XC_F90(gga_exc) subroutine XC_F90(gga_exc_vxc)(p, np, rho, sigma, zk, vrho, vsigma) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma end subroutine XC_F90(gga_exc_vxc) subroutine XC_F90(gga_vxc)(p, np, rho, sigma, vrho, vsigma) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma end subroutine XC_F90(gga_vxc) subroutine XC_F90(gga_vxc_fxc)(p, np, rho, sigma, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2sigma2 end subroutine XC_F90(gga_vxc_fxc) subroutine XC_F90(gga_fxc)(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2sigma2 end subroutine XC_F90(gga_fxc) subroutine XC_F90(gga_kxc)(p, np, rho, sigma, v3rho3, v3rho2sigma, v3rhosigma2, v3sigma3) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: v3rho3 real(xc_f90_kind), intent(out) :: v3rho2sigma real(xc_f90_kind), intent(out) :: v3rhosigma2 real(xc_f90_kind), intent(out) :: v3sigma3 end subroutine XC_F90(gga_kxc) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_lb_set_par)(p, modified, threshold, ip, qtot) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: modified ! should we use the modified version real(xc_f90_kind), intent(in) :: threshold ! if so, the threshold to use the asymptotic version real(xc_f90_kind), intent(in) :: ip ! ionization potential real(xc_f90_kind), intent(in) :: qtot ! total charge end subroutine XC_F90(gga_lb_set_par) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_lb_modified)(p, np, rho, grho, r, dedd) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(in) :: grho ! grho(3,nspin) the gradient of the density real(xc_f90_kind), intent(in) :: r ! distance from center of finite system real(xc_f90_kind), intent(out) :: dedd end subroutine XC_F90(gga_lb_modified) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_x_wpbeh_set_par)(p, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine XC_F90(gga_x_wpbeh_set_par) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_x_hjs_set_par)(p, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine XC_F90(gga_x_hjs_set_par) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_ak13_get_asymptotic)(homo, asymp) use XC_F90(types_m) real(xc_f90_kind), intent(in) :: homo real(xc_f90_kind), intent(out) :: asymp end subroutine XC_F90(gga_ak13_get_asymptotic) end interface !---------------------------------------------------------------- interface subroutine XC_F90(hyb_exx_coef)(p, coef) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(out) :: coef end subroutine XC_F90(hyb_exx_coef) subroutine XC_F90(hyb_cam_coef)(p, omega, alpha, beta) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(out) :: omega, alpha, beta end subroutine XC_F90(hyb_cam_coef) end interface !---------------------------------------------------------------- interface subroutine XC_F90(hyb_gga_xc_hse_set_par)(p, beta, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(in) :: beta ! mixing real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine XC_F90(hyb_gga_xc_hse_set_par) subroutine XC_F90(hyb_gga_xc_pbeh_set_par)(p, alpha) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(in) :: alpha ! mixing end subroutine XC_F90(hyb_gga_xc_pbeh_set_par) end interface ! the meta-GGAs !---------------------------------------------------------------- interface subroutine XC_F90(mgga)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v2lapl2 real(xc_f90_kind), intent(out) :: v2tau2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2rholapl real(xc_f90_kind), intent(out) :: v2rhotau real(xc_f90_kind), intent(out) :: v2sigmalapl real(xc_f90_kind), intent(out) :: v2sigmatau real(xc_f90_kind), intent(out) :: v2lapltau end subroutine XC_F90(mgga) subroutine XC_F90(mgga_exc)(p, np, rho, sigma, lapl, tau, zk) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk end subroutine XC_F90(mgga_exc) subroutine XC_F90(mgga_exc_vxc)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau end subroutine XC_F90(mgga_exc_vxc) subroutine XC_F90(mgga_vxc)(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau end subroutine XC_F90(mgga_vxc) subroutine XC_F90(mgga_vxc_fxc)(p, np, rho, sigma, lapl, tau, & vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v2lapl2 real(xc_f90_kind), intent(out) :: v2tau2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2rholapl real(xc_f90_kind), intent(out) :: v2rhotau real(xc_f90_kind), intent(out) :: v2sigmalapl real(xc_f90_kind), intent(out) :: v2sigmatau real(xc_f90_kind), intent(out) :: v2lapltau end subroutine XC_F90(mgga_vxc_fxc) subroutine XC_F90(mgga_fxc)(p, np, rho, sigma, lapl, tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v2lapl2 real(xc_f90_kind), intent(out) :: v2tau2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2rholapl real(xc_f90_kind), intent(out) :: v2rhotau real(xc_f90_kind), intent(out) :: v2sigmalapl real(xc_f90_kind), intent(out) :: v2sigmatau real(xc_f90_kind), intent(out) :: v2lapltau end subroutine XC_F90(mgga_fxc) end interface interface subroutine XC_F90(mgga_x_tb09_set_par)(p, cc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: cc end subroutine XC_F90(mgga_x_tb09_set_par) end interface end module XC_F90(lib_m) !! Local Variables: !! mode: f90 !! coding: utf-8 !! End: libxc-3.0.0/src/gga_xc_edf1.c0000664000175000017500000001123612706113517012626 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_EDF1 165 /* Empirical functionals from Adamson, Gill, and Pople */ #define XC_GGA_X_OPTPBE_VDW 141 /* PBE reparametrization for vdW */ #define XC_GGA_XC_MOHLYP 194 /* Functional for organometallic chemistry */ #define XC_GGA_XC_MOHLYP2 195 /* Functional for barrier heights */ #define XC_GGA_X_SOGGA 150 /* Second-order generalized gradient approximation */ static void gga_xc_edf1_init(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_B88, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.030952 - 10.4017 + 8.44793, 10.4017, -8.44793, 1.0}; XC(mix_init)(p, 4, funcs_id, funcs_coef); XC(gga_x_b88_set_params)(p->func_aux[1], 0.0035, 6.0); XC(gga_x_b88_set_params)(p->func_aux[2], 0.0042, 6.0); XC(gga_c_lyp_set_params)(p->func_aux[3], 0.055, 0.158, 0.25, 0.3505); } const XC(func_info_type) XC(func_info_gga_xc_edf1) = { XC_GGA_XC_EDF1, XC_EXCHANGE_CORRELATION, "EDF1", XC_FAMILY_GGA, {&xc_ref_Adamson1998_6, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_edf1_init, NULL, NULL, NULL, NULL }; static void gga_x_optpbe_vdw_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBE, XC_GGA_X_RPBE}; static FLOAT funcs_coef[2] = {1.0 - 0.054732, 0.054732}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pbe_set_params) (p->func_aux[0], 1.04804, 0.175519); XC(gga_x_rpbe_set_params)(p->func_aux[1], 1.04804, 0.175519); } const XC(func_info_type) XC(func_info_gga_x_optpbe_vdw) = { XC_GGA_X_OPTPBE_VDW, XC_EXCHANGE, "Reparametrized PBE for vdW", XC_FAMILY_GGA, {&xc_ref_Klimes2010_022201, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_optpbe_vdw_init, NULL, NULL, NULL, NULL }; static void gga_xc_mohlyp_init(XC(func_type) *p) { static int funcs_id [3] = {XC_GGA_X_OPTX, XC_LDA_C_VWN, XC_GGA_C_LYP}; static FLOAT funcs_coef[3] = {1.0, 0.5, 0.5}; XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_optx_set_params)(p->func_aux[0], 1.0, 1.292/X_FACTOR_C, 0.006); } const XC(func_info_type) XC(func_info_gga_xc_mohlyp) = { XC_GGA_XC_MOHLYP, XC_EXCHANGE_CORRELATION, "Functional for organometallic chemistry", XC_FAMILY_GGA, {&xc_ref_Schultz2005_11127, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_mohlyp_init, NULL, NULL, NULL, NULL }; static void gga_xc_mohlyp2_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_OPTX, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {1.0, 0.5}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_optx_set_params)(p->func_aux[0], 1.05151, 1.8497564/X_FACTOR_C, 0.006); } const XC(func_info_type) XC(func_info_gga_xc_mohlyp2) = { XC_GGA_XC_MOHLYP2, XC_EXCHANGE_CORRELATION, "Functional for barrier heights", XC_FAMILY_GGA, {&xc_ref_Zheng2009_808, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_mohlyp2_init, NULL, NULL, NULL, NULL }; static void gga_x_sogga_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBE, XC_GGA_X_RPBE}; static FLOAT funcs_coef[2] = {0.5, 0.5}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pbe_set_params) (p->func_aux[0], 0.552, 10.0/81.0); XC(gga_x_rpbe_set_params)(p->func_aux[1], 0.552, 10.0/81.0); } const XC(func_info_type) XC(func_info_gga_x_sogga) = { XC_GGA_X_SOGGA, XC_EXCHANGE, "Second-order generalized gradient approximation", XC_FAMILY_GGA, {&xc_ref_Zhao2008_184109, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-31, 1e-32, 0.0, 1e-32, gga_x_sogga_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/work_gga_x.c0000664000175000017500000001707512706113517012635 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /************************************************************************ This file is to be included in GGA exchange functionals. As often these functionals are written as a function of s = |grad n|/n^(4/3), this routine performs the necessary conversions between a functional of s and of rho. ************************************************************************/ #ifndef HEADER # define HEADER 1 #endif #ifndef XC_DIMENSIONS # define XC_DIMENSIONS 3 #endif static void #ifdef XC_KINETIC_FUNCTIONAL work_gga_k #else work_gga_x #endif (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2, FLOAT *v3rho3, FLOAT *v3rho2sigma, FLOAT *v3rhosigma2, FLOAT *v3sigma3) { FLOAT sfact, sfact2, x_factor_c, alpha, beta, dens; int is, is2, ip, order; /* constants for the evaluation of the different terms */ FLOAT c_zk[1]; FLOAT c_vrho[3], c_vsigma[2]; FLOAT c_v2rho2[3], c_v2rhosigma[4], c_v2sigma2[2]; FLOAT c_v3rho3[4], c_v3rho2sigma[3], c_v3rhosigma2[3], c_v3sigma3[3]; /* variables used inside the is loop */ FLOAT gdm, ds, rhoLDA; FLOAT x, f, dfdx, d2fdx2, d3fdx3, lvsigma, lv2sigma2, lvsigmax, lvrho; /* alpha is the power of rho in the corresponding LDA beta is the power of rho in the expression for x */ beta = 1.0 + 1.0/XC_DIMENSIONS; /* exponent of the density in expression for x */ #ifndef XC_KINETIC_FUNCTIONAL alpha = beta; # if XC_DIMENSIONS == 2 x_factor_c = -X_FACTOR_2D_C; # else /* three dimensions */ x_factor_c = -X_FACTOR_C; # endif #else # if XC_DIMENSIONS == 2 # else /* three dimensions */ alpha = 5.0/3.0; x_factor_c = K_FACTOR_C; # endif #endif sfact = (p->nspin == XC_POLARIZED) ? 1.0 : 2.0; sfact2 = sfact*sfact; /* Initialize several constants */ order = -1; if(zk != NULL){ order = 0; c_zk[0] = sfact*x_factor_c; } if(vrho != NULL){ order = 1; c_vrho[0] = x_factor_c*alpha; c_vrho[1] = -x_factor_c*beta; c_vrho[2] = x_factor_c; c_vsigma[0] = sfact*x_factor_c; c_vsigma[1] = sfact*x_factor_c; } if(v2rho2 != NULL){ order = 2; c_v2rho2[0] = (x_factor_c/sfact) * (alpha - 1.0)*alpha; c_v2rho2[1] = (x_factor_c/sfact) * beta*(beta - 2.0*alpha + 1.0); c_v2rho2[2] = (x_factor_c/sfact) * beta*beta; c_v2rhosigma[0] = x_factor_c * (alpha - beta)/2.0; c_v2rhosigma[1] = -x_factor_c * beta/2.0; c_v2rhosigma[2] = x_factor_c * alpha; c_v2rhosigma[3] = -x_factor_c * beta; c_v2sigma2[0] = x_factor_c*sfact / 4.0; c_v2sigma2[1] = x_factor_c*sfact; } if(v3rho3 != NULL){ order = 3; c_v3rho3[0] = (x_factor_c/sfact2) * (alpha - 2.0)*(alpha - 1.0)*alpha; c_v3rho3[1] = -(x_factor_c/sfact2) * (3.0*alpha*alpha - 3.0*alpha*(2.0 + beta) + (1.0 + beta)*(2.0 + beta))*beta; c_v3rho3[2] = -(x_factor_c/sfact2) * 3.0*(1.0 - alpha + beta)*beta*beta; c_v3rho3[3] = -(x_factor_c/sfact2) * beta*beta*beta; c_v3rho2sigma[0] = (x_factor_c/sfact) * (alpha - beta - 1.0)*(alpha - beta)/2.0; c_v3rho2sigma[1] = (x_factor_c/sfact) * (1.0 - 2.0*alpha + 3.0*beta)*beta/2.0; c_v3rho2sigma[2] = (x_factor_c/sfact) * beta*beta/2.0; c_v3rhosigma2[0] = -x_factor_c * (alpha - beta)/4.0; c_v3rhosigma2[1] = x_factor_c * (alpha - beta)/4.0; c_v3rhosigma2[2] = -x_factor_c * beta/4.0; c_v3sigma3[0] = x_factor_c*sfact * 3.0/8.0; c_v3sigma3[1] = -x_factor_c*sfact * 3.0/8.0; c_v3sigma3[2] = x_factor_c*sfact /8.0; } if(order < 0) return; /* the loop over the points starts */ for(ip = 0; ip < np; ip++){ dens = (p->nspin == XC_UNPOLARIZED) ? rho[0] : rho[0] + rho[1]; if(dens < p->info->min_dens) goto end_ip_loop; for(is=0; isnspin; is++){ is2 = 2*is; if(rho[is] < p->info->min_dens) continue; gdm = max(SQRT(sigma[is2])/sfact, p->info->min_grad); ds = rho[is]/sfact; rhoLDA = POW(ds, alpha); x = gdm/POW(ds, beta); dfdx = d2fdx2 = d3fdx3 = 0.0; lvsigma = lv2sigma2 = lvsigmax = lvrho = 0.0; #if HEADER == 1 func(p, order, x, &f, &dfdx, &d2fdx2, &d3fdx3); #elif HEADER == 2 /* this second header is useful for functionals that depend explicitly both on x and on sigma */ func(p, order, x, gdm*gdm, &f, &dfdx, &lvsigma, &d2fdx2, &lv2sigma2, &lvsigmax); lvsigma /= sfact2; lvsigmax /= sfact2; lv2sigma2 /= sfact2*sfact2; #elif HEADER == 3 /* this second header is useful for functionals that depend explicitly both on x and on rho*/ func(p, order, x, ds, &f, &dfdx, &lvrho); #endif if(order > 0) dfdx *= x; if(order > 1) d2fdx2 *= x*x; if(order > 2) d3fdx3 *= x*x*x; if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk += rhoLDA* c_zk[0]*f; if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[is] += (rhoLDA/ds)* (c_vrho[0]*f + c_vrho[1]*dfdx) + rhoLDA*c_vrho[2]*lvrho; if(gdm > p->info->min_grad) vsigma[is2] = rhoLDA* (c_vsigma[0]*dfdx/(2.0*sigma[is2]) + c_vsigma[1]*lvsigma); } if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[is2] = rhoLDA/(ds*ds) * (c_v2rho2[0]*f + c_v2rho2[1]*dfdx + c_v2rho2[2]*d2fdx2); if(gdm > p->info->min_grad){ v2rhosigma[is*5] = (rhoLDA/ds) * ((c_v2rhosigma[0]*dfdx + c_v2rhosigma[1]*d2fdx2)/sigma[is2] + c_v2rhosigma[2]*lvsigma + c_v2rhosigma[3]*x*lvsigmax); v2sigma2 [is*5] = rhoLDA* (c_v2sigma2[0]*(d2fdx2 - dfdx)/(sigma[is2]*sigma[is2]) + c_v2sigma2[1]*(lv2sigma2 + lvsigmax*x/sigma[is2])); } } if(v3rho3 != NULL && (p->info->flags & XC_FLAGS_HAVE_KXC)){ v3rho3[is*3] = rhoLDA/(ds*ds*ds) * (c_v3rho3[0]*f + c_v3rho3[1]*dfdx + c_v3rho3[2]*d2fdx2 + c_v3rho3[3]*d3fdx3); if(gdm > p->info->min_grad){ v3rho2sigma[is*8] = rhoLDA/(ds*ds) * (c_v3rho2sigma[0]*dfdx + c_v3rho2sigma[1]*d2fdx2 + c_v3rho2sigma[2]*d3fdx3)/sigma[is2]; v3rhosigma2[is*11] = (rhoLDA/ds) * (c_v3rhosigma2[0]*dfdx + c_v3rhosigma2[1]*d2fdx2 + c_v3rhosigma2[2]*d3fdx3)/(sigma[is2]*sigma[is2]); v3sigma3[is*9] = rhoLDA* (c_v3sigma3[0]*dfdx + c_v3sigma3[1]*d2fdx2 + c_v3sigma3[2]*d3fdx3)/(sigma[is2]*sigma[is2]*sigma[is2]); } } } if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk /= dens; /* we want energy per particle */ end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2rhosigma += p->n_v2rhosigma; v2sigma2 += p->n_v2sigma2; } if(v3rho3 != NULL){ v3rho3 += p->n_v3rho3; v3rho2sigma += p->n_v3rho2sigma; v3rhosigma2 += p->n_v3rhosigma2; v3sigma3 += p->n_v3sigma3; } } } libxc-3.0.0/src/hyb_gga_xc_cam_b3lyp.c0000664000175000017500000000551512706113517014525 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_CAM_B3LYP 433 /* CAM version of B3LYP */ #define XC_HYB_GGA_XC_TUNED_CAM_B3LYP 434 /* CAM version of B3LYP tuned for excitations*/ void XC(hyb_gga_xc_cam_b3lyp_init)(XC(func_type) *p) { static FLOAT ac = 0.81; static int funcs_id [4] = {XC_GGA_X_B88, XC_GGA_X_ITYH, XC_LDA_C_VWN, XC_GGA_C_LYP}; static FLOAT funcs_coef[4]; /* Need temp variables since cam_ parameters are initialized in mix_init */ static FLOAT omega, alpha, beta; switch(p->info->number){ case XC_HYB_GGA_XC_CAM_B3LYP: /* N.B. The notation used in Yanai et al uses a different convention for alpha and beta. In libxc, alpha is the weight for HF exchange, which in Yanai et al is alpha+beta. */ omega = 0.33; alpha = 0.65; beta =-0.46; break; case XC_HYB_GGA_XC_TUNED_CAM_B3LYP: /* The same note applies here. */ omega = 0.150; alpha = 1.0000; beta =-0.9201; break; } funcs_coef[0] = 1.0 - alpha; funcs_coef[1] = -beta; funcs_coef[2] = 1.0 - ac; funcs_coef[3] = ac; XC(mix_init)(p, 4, funcs_id, funcs_coef); XC(gga_x_ityh_set_params)(p->func_aux[1], XC_GGA_X_B88, omega); p->cam_omega = omega; p->cam_alpha = alpha; p->cam_beta = beta; } const XC(func_info_type) XC(func_info_hyb_gga_xc_cam_b3lyp) = { XC_HYB_GGA_XC_CAM_B3LYP, XC_EXCHANGE_CORRELATION, "CAM version of B3LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Yanai2004_51, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_cam_b3lyp_init), NULL, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_tuned_cam_b3lyp) = { XC_HYB_GGA_XC_TUNED_CAM_B3LYP, XC_EXCHANGE_CORRELATION, "CAM version of B3LYP, tuned for excitations and properties", XC_FAMILY_HYB_GGA, {&xc_ref_Okuno2012_29, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_cam_b3lyp_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/mgga_c_cc06.c0000664000175000017500000000542712706113517012534 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_CC06 229 /* Cancio and Chou 2006 */ static void mgga_c_cc06_init(XC(func_type) *p) { assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW, p->nspin); } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static FLOAT alpha = -0.0007, beta = 0.0080, gamma = 0.026; XC(lda_work_t) pw; FLOAT l_cnst, opz, omz, opz13, omz13, opz23, omz23, l, fxc_n, fxc_d, fxc; FLOAT dldz, dldus[2], dfxc; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(pt->func_aux[0], &pw); l_cnst = CBRT(3.0/(2.0*4.0*M_PI)); l_cnst = l_cnst*l_cnst/2.0; opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); opz23 = opz13*opz13; omz13 = CBRT(omz); omz23 = omz13*omz13; l = l_cnst*(r->us[0]*opz*opz23 + r->us[1]*omz*omz23); fxc_n = alpha + beta*l; fxc_d = 1.0 + gamma*l; fxc = 1.0 + fxc_n/fxc_d; r->f = pw.zk*fxc; if(r->order < 1) return; dldz = l_cnst*(5.0/3.0)*(r->us[0]*opz23 - r->us[1]*omz23); dldus[0] = l_cnst*opz*opz23; dldus[1] = l_cnst*omz*omz23; dfxc = -(alpha*gamma - beta)/(fxc_d*fxc_d); r->dfdrs = pw.dedrs*fxc; r->dfdz = pw.dedz *fxc + pw.zk*dfxc*dldz; r->dfdxt = 0.0; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; r->dfdts[0] = 0.0; r->dfdts[1] = 0.0; r->dfdus[0] = pw.zk*dfxc*dldus[0]; r->dfdus[1] = pw.zk*dfxc*dldus[1]; if(r->order < 2) return; } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_c_cc06) = { XC_MGGA_C_CC06, XC_CORRELATION, "Cancio and Chou 2006", XC_FAMILY_MGGA, {&xc_ref_Cancio2006_081202, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_c_cc06_init, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/gga_x_ak13.c0000664000175000017500000000457012706113517012406 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" #define XC_GGA_X_AK13 56 /* Armiento & Kuemmel 2013 */ static const FLOAT B1 = 1.74959015598863046792081721182; /* 3*muGE/5 + 8 pi/15 */ static const FLOAT B2 = -1.62613336586517367779736042170; /* muGE - B1 */ FLOAT XC(gga_ak13_get_asymptotic) (FLOAT homo) { FLOAT Qx, aa, aa2, factor; Qx = SQRT(2.0)*B1/(3.0*CBRT(3.0*M_PI*M_PI)); aa = X_FACTOR_C*Qx; aa2 = aa*aa; factor = (homo < 0.0) ? -1.0 : 1.0; return (aa2/2.0)*(1.0 + factor*SQRT(1.0 - 4.0*homo/aa2)); } void XC(gga_x_ak13_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT ss, den, f1, f2; ss = X2S*x; f1 = LOG(1.0 + ss); f2 = LOG(1.0 + f1); *f = 1.0 + B1*ss*f1 + B2*ss*f2; if(order < 1) return; den = (1.0 + ss)*(1.0 + f1); *dfdx = B1*f1 + ss*(B1 + B2 + B1*f1)/den + B2*f2; *dfdx *= X2S; if(order < 2) return; *d2fdx2 = (2.0*B2 + B1*(2.0 + ss) + (2.0 + ss)*f1*(2.0*B1 + B2 + B1*f1))/(den*den); *d2fdx2 *= X2S*X2S; if(order < 3) return; *d3fdx3 = (B2*(ss - 6.0) - B1*(ss + 3.0) - f1*(3.0*B1*(ss + 3.0) + B2*(2.0*ss + 9.0) + (ss + 3.0)*f1*(3.0*B1 + B2 + B1*f1)))/(den*den*den); *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_ak13_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ak13) = { XC_GGA_X_AK13, XC_EXCHANGE, "Armiento & Kuemmel 2013", XC_FAMILY_GGA, {&xc_ref_Armiento2013_036402, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_x_cap.c0000664000175000017500000000550412706113517012410 00000000000000/* Copyright (C) 2016 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_CAP 270 /* Correct Asymptotic Potential */ #define XC_HYB_GGA_XC_CAP0 477 /* Correct Asymptotic Potential hybrid */ void XC(gga_x_cap_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { const FLOAT Ax=-3.0/4.0*CBRT(3.0/M_PI); const FLOAT mu=0.2195149727645171; const FLOAT alpha=-Ax*mu; const FLOAT c=alpha/CBRT(3*M_PI*M_PI); const FLOAT alphaoAx=-mu; FLOAT s; FLOAT ops; FLOAT logops; FLOAT opclogops; s = X2S*x; ops = 1+s; logops = LOG(ops); opclogops = 1 + c*logops; /* eqn (14) */ *f = 1.0 - alphaoAx * (s*logops) / opclogops; if(order < 1) return; /* eqn (A3) */ *dfdx = -alphaoAx * (s + ops*logops*opclogops) / (ops*opclogops*opclogops) * X2S; if(order < 2) return; /* eqn (A4) */ *d2fdx2 = -alphaoAx * (1 + (1.0-2.0*c)*s + c*(2+s)*logops ) / (ops*ops*logops*logops*logops) * X2S * X2S; } #define func XC(gga_x_cap_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_cap) = { XC_GGA_X_CAP, XC_EXCHANGE, "Correct Asymptotic Potential", XC_FAMILY_GGA, {&xc_ref_Carmona2015_054105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; void XC(hyb_gga_xc_cap0_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_CAP, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {0.8, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); /* C functional is PBE C with β = (3/4)β PBE */ XC(gga_c_pbe_set_params)(p->func_aux[1],0.75*0.06672455060314922); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_cap0) = { XC_HYB_GGA_XC_CAP0, XC_EXCHANGE_CORRELATION, "Correct Asymptotic Potential hybrid", XC_FAMILY_HYB_GGA, {&xc_ref_Carmona2016_120, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_cap0_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/util.c0000664000175000017500000001147112706113517011455 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /* this function converts the spin-density into total density and relative magnetization */ /* inline */ void XC(rho2dzeta)(int nspin, const FLOAT *rho, FLOAT *d, FLOAT *zeta) { if(nspin==XC_UNPOLARIZED){ *d = max(rho[0], 0.0); *zeta = 0.0; }else{ *d = rho[0] + rho[1]; if(*d > 0.0){ *zeta = (rho[0] - rho[1])/(*d); *zeta = min(*zeta, 1.0); *zeta = max(*zeta, -1.0); }else{ *d = 0.0; *zeta = 0.0; } } } /* inline */ void XC(fast_fzeta)(const FLOAT x, const int nspin, const int order, FLOAT * fz){ FLOAT aa, bb, aa2, bb2; if(nspin != XC_UNPOLARIZED){ aa = CBRT(1.0 + x); bb = CBRT(1.0 - x); aa2 = aa*aa; bb2 = bb*bb; fz[0] = (aa2*aa2 + bb2*bb2 - 2.0)/FZETAFACTOR; if(order < 1) return; fz[1] = (aa - bb)*(4.0/3.0)/FZETAFACTOR; if(order < 2) return; fz[2] = ((4.0/9.0)/FZETAFACTOR)*(ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -2.0/3.0) + pow(1.0 - (x), -2.0/3.0))); if(order < 3) return; fz[3] = (-(8.0/27.0)/FZETAFACTOR)*(ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -5.0/3.0) - pow(1.0 - (x), -5.0/3.0))); } else { fz[0] = 0.0; fz[1] = 0.0; fz[2] = (8.0/9.0)/FZETAFACTOR; fz[3] = 0.0; } } /* initializes the mixing */ void XC(mix_init)(XC(func_type) *p, int n_funcs, const int *funcs_id, const FLOAT *mix_coef) { int ii; assert(p != NULL); assert(p->func_aux == NULL && p->mix_coef == NULL); /* allocate structures needed for */ p->n_func_aux = n_funcs; p->mix_coef = (FLOAT *) malloc(n_funcs*sizeof(FLOAT)); p->func_aux = (XC(func_type) **) malloc(n_funcs*sizeof(XC(func_type) *)); for(ii=0; iimix_coef[ii] = mix_coef[ii]; p->func_aux[ii] = (XC(func_type) *) malloc(sizeof(XC(func_type))); XC(func_init) (p->func_aux[ii], funcs_id[ii], p->nspin); } /* initialize variables */ p->cam_omega=0.0; p->cam_alpha=0.0; p->cam_beta=0.0; p->nlc_b=0.0; p->nlc_C=0.0; } xc_gga_enhancement_t XC(get_gga_enhancement_factor)(int func_id) { switch(func_id){ case XC_GGA_X_WC: return XC(gga_x_wc_enhance); case XC_GGA_X_PBE: case XC_GGA_X_PBE_R: case XC_GGA_X_PBE_SOL: case XC_GGA_X_XPBE: case XC_GGA_X_PBE_JSJR: case XC_GGA_X_PBEK1_VDW: case XC_GGA_X_RGE2: case XC_GGA_X_APBE: case XC_GGA_X_PBEINT: case XC_GGA_X_PBE_TCA: return XC(gga_x_pbe_enhance); case XC_GGA_X_PW91: case XC_GGA_X_MPW91: return XC(gga_x_pw91_enhance); case XC_GGA_X_RPBE: return XC(gga_x_rpbe_enhance); case XC_GGA_X_HTBS: return XC(gga_x_htbs_enhance); case XC_GGA_X_B86: case XC_GGA_X_B86_MGC: case XC_GGA_X_B86_R: return XC(gga_x_b86_enhance); case XC_GGA_X_B88: case XC_GGA_X_OPTB88_VDW: case XC_GGA_X_MB88: return XC(gga_x_b88_enhance); case XC_GGA_X_G96: return XC(gga_x_g96_enhance); case XC_GGA_X_PW86: case XC_GGA_X_RPW86: return XC(gga_x_pw86_enhance); case XC_GGA_X_AIRY: case XC_GGA_X_LAG: return XC(gga_x_airy_enhance); case XC_GGA_X_BAYESIAN: return XC(gga_x_bayesian_enhance); case XC_GGA_X_BPCCAC: return XC(gga_x_bpccac_enhance); case XC_GGA_X_C09X: return XC(gga_x_c09x_enhance); case XC_GGA_X_AM05: return XC(gga_x_am05_enhance); case XC_GGA_X_DK87_R1: case XC_GGA_X_DK87_R2: return XC(gga_x_dk87_enhance); case XC_GGA_X_HERMAN: return XC(gga_x_herman_enhance); case XC_GGA_X_LG93: return XC(gga_x_lg93_enhance); case XC_GGA_X_LV_RPW86: return XC(gga_x_lv_rpw86_enhance); case XC_GGA_X_MPBE: return XC(gga_x_mpbe_enhance); case XC_GGA_X_OPTX: return XC(gga_x_optx_enhance); case XC_GGA_X_SOGGA11: case XC_HYB_GGA_X_SOGGA11_X: return XC(gga_x_sogga11_enhance); case XC_GGA_X_SSB_SW: case XC_GGA_X_SSB: case XC_GGA_X_SSB_D: return XC(gga_x_ssb_sw_enhance); case XC_GGA_X_VMT_PBE: case XC_GGA_X_VMT_GE: case XC_GGA_X_VMT84_PBE: case XC_GGA_X_VMT84_GE: return XC(gga_x_vmt_enhance); default: fprintf(stderr, "Internal error in get_gga_enhancement\n"); exit(1); } } libxc-3.0.0/src/mgga_c_scan.c0000664000175000017500000001631312706113517012721 00000000000000/* Copyright (C) 2016 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_SCAN 267 /* SCAN correlation */ /* Constants */ const FLOAT b1c=0.02858, b2c=0.0889, b3c=0.1255; const FLOAT c1c=0.64, c2c=1.5, dc=0.7; const FLOAT c_gamma=0.03109069086965490; /* (1-log(2))/Pi^2 */ const FLOAT beta_a=0.066725, beta_b=0.1, beta_c=0.1778; const FLOAT G_c=2.3621; const FLOAT chi=0.128026; /* Calculates E_c^{LDA0} = -b1c / ( 1 + b2c*r^{1/2} + b3c*r ) */ static void Eclda0(FLOAT r, int order, FLOAT *e, FLOAT *dedr) { FLOAT sqrtr=SQRT(r); FLOAT denom=1.0 + b2c*sqrtr + b3c*r; *e = -b1c / denom; if(order < 1) return; *dedr = *e/denom * (b2c/(2.0*sqrtr) + b3c); } /* Calculates g(x) = 1 / ( 1 + 4 c x^2 )^{1/4} */ static void func_gx(FLOAT x, FLOAT c, int order, FLOAT *g, FLOAT *dgdx) { *g = 1.0 / SQRT(SQRT(1 + 4.0*c*x*x)); if(order < 1) return; *dgdx = -2.0*c*x/(1 + 4.0*c*x*x)*(*g); } /* Calculates d and phi: [ (1+z)^a + (1-z)^a ] / 2 */ static void func_dnphi(FLOAT z, FLOAT a, int order, FLOAT *phi, FLOAT *dphidz) { FLOAT opza=POW(1.0+z,a); FLOAT omza=POW(1.0-z,a); *phi = 0.5*(opza + omza); if(order < 1) return; *dphidz = 0.5*a*(opza/(1.0+z) - omza/(1.0-z)); } /* Calculate d_x(z) */ static void func_d(FLOAT z, int order, FLOAT *d, FLOAT *dddz) { func_dnphi(z,4.0/3.0,order,d,dddz); } /* Calculate phi(z) */ static void func_phi(FLOAT z, int order, FLOAT *phi, FLOAT *dphidz) { func_dnphi(z,2.0/3.0,order,phi,dphidz); } /* Calculates Gc = [ 1 - 2.3621( d_x(z)-1 )] (1 - z^12) */ static void func_Gc(FLOAT z, int order, FLOAT *G, FLOAT *dGdz) { /* d_x and dg_x/dz */ FLOAT dx, ddxdz; /* z^11 */ FLOAT zp11 = POW(z,11); /* Calculate d_x */ func_phi(z,order,&dx,&ddxdz); *G = (1.0 - G_c*(dx - 1.0))*(1.0 - z*zp11); if(order < 1) return; *dGdz = -G_c*ddxdz*(1.0 - z*zp11) - 12.0*zp11*(1.0 - G_c*(dx - 1.0)); } /* Calculates w(r,z) = exp( - E_c^{LDA0}(r) / f(z) ) */ static void func_w(FLOAT r, int order, FLOAT fz, FLOAT dfdz, FLOAT *w, FLOAT *dwdr, FLOAT *dwdz) { FLOAT expn; FLOAT E0, dE0dr; /* Get E_c^{LDA0} */ Eclda0(r,order,&E0,&dE0dr); expn = EXP(-E0/fz); *w = expn - 1; if(order < 1) return; *dwdr = -dE0dr/fz*expn; *dwdz = E0*dfdz/(fz*fz)*expn; } /* Calculates beta(r) = 0.066725 (1 + 0.1 r_s) / (1 + 0.1778 r_s) */ static void func_beta(FLOAT r, int order, FLOAT *b, FLOAT *dbdr) { FLOAT denom=1.0 + beta_c*r; *b = beta_a * (1.0 + beta_b*r) / denom; if(order < 1) return; *dbdr = beta_a * (beta_b - beta_c) / (denom*denom); } /* Calculates A(r,f(z)) = beta(r)/f(z) */ static void func_A(FLOAT r, int order, FLOAT fz, FLOAT dfdr, FLOAT dfdz, FLOAT *A, FLOAT *dAdr, FLOAT *dAdz) { /* Calculate beta */ FLOAT b, dbdr; func_beta(r,order,&b,&dbdr); *A = b/fz; if(order < 1) return; *dAdr = dbdr/fz - b*dfdr/(fz*fz); *dAdz = -b*dfdz/(fz*fz); } /* Calculates t = (3 pi^2 / 16)^{1/3} s / (phi r^1/2) */ static void func_t(FLOAT r, FLOAT s, int order, FLOAT phi, FLOAT dphidz, FLOAT *t, FLOAT *dtdr, FLOAT *dtdz, FLOAT *dtds) { FLOAT c=CBRT(3.0*M_PI*M_PI/16.0); FLOAT rh=SQRT(r); *t = c*s / (phi*rh); if(order < 1) return; *dtds = c / (phi*rh); *dtdr = -(*t)/(2*r); *dtdz = -(*t)*dphidz/phi; } /* Calculates H0 = b1c ln [ 1 + w0(r) (1 - g(s)) ] */ static void func_H0(FLOAT r, FLOAT s, int order, int n, FLOAT *H, FLOAT *dHdr, FLOAT *dHds) { /* w_0 and its derivatives */ FLOAT w, dwdr, dwdz; /* g and its derivatives */ FLOAT gs, dgds; /* derivative denominator */ FLOAT ddenom; /* Calculate w */ func_w(r,order,b1c,0.0,&w,&dwdr,&dwdz); /* Calculate g */ func_gx(s,chi,order,&gs,&dgds); /* Value of H is */ *H = b1c * LOG( 1.0 + w * (1 - gs)); if(order < 1) return; /* Derivatives */ ddenom = b1c/(1.0 + w*(1-gs)); *dHds = ddenom*(-w*dgds); *dHdr = ddenom*dwdr*(1-gs); } /* Calculates H1 = (gamma phi^3) ln [ 1 + w1(r,z) (1 - g(At^2)) ] */ static void func_H1(FLOAT r, FLOAT z, FLOAT s, int order, int n, FLOAT *H, FLOAT *dHdr, FLOAT *dHdz, FLOAT *dHds) { /* Phi and its derivative */ FLOAT phi, dphidz; FLOAT phi2, phi3; /* w_1 and its derivatives */ FLOAT argw, dargwdz; FLOAT w, dwdr, dwdz; /* A and its derivatives */ FLOAT argA, dargAdr, dargAdz; FLOAT A, dAdr, dAdz; /* t and its derivatives */ FLOAT t, dtdr, dtdz, dtds; /* g and its derivatives */ FLOAT x, dxdr, dxdz, dxds; FLOAT gx, dgdx; FLOAT dgdr, dgdz, dgds; /* logarithmic term */ FLOAT ln; /* derivative denominator */ FLOAT ddenom; /* Calculate phi */ func_phi(z,order,&phi,&dphidz); phi2=phi*phi; phi3=phi2*phi; /* Calculate w. Argument is */ argw=c_gamma*phi3; /* and its derivative */ dargwdz=3*c_gamma*phi2*dphidz; /* and w is */ func_w(r,order,argw,dargwdz,&w,&dwdr,&dwdz); /* Calculate A */ argA=c_gamma*w; dargAdr=c_gamma*dwdr; dargAdz=c_gamma*dwdz; func_A(r,order,argA,dargAdr,dargAdz,&A,&dAdr,&dAdz); /* Calculate t */ func_t(r,s,order,phi,dphidz,&t,&dtdr,&dtdz,&dtds); /* Calculate g */ x = A*t*t; func_gx(x,1.0,order,&gx,&dgdx); /* Value of H is */ ln = LOG( 1.0 + w * (1 - gx)); *H = argw * ln; if(order < 1) return; /* Derivatives of g */ dgdr = dgdx*(2.0*A*t*dtdr); dgdz = dgdx*(2.0*A*t*dtdz); dgds = dgdx*(2.0*A*t*dtds); /* Derivatives */ ddenom = argw/(1.0 + w*(1-gx)); *dHds = ddenom*(-w*dgds); *dHdz = dargwdz*ln + ddenom*(dwdz*(1-gx) - w*dgdz); *dHdr = ddenom*(dwdr*(1-gx) - w*dgdr); } static void func_fx(int order, FLOAT a, FLOAT *f, FLOAT *dfda) { FLOAT c1exp=0.0, c2exp=0.0; FLOAT ooma=1.0/(1.0-a); c1exp=XC(mgga_x_scan_exp1)(c1c,a); c2exp=XC(mgga_x_scan_exp2)(c2c,a); *f = c1exp - dc*c2exp; if(order < 1) return; *dfda = -(c1c*c1exp + dc*c2c*c2exp)*ooma*ooma; } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { XC(lda_work_t) pw; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(pt->func_aux[0], &pw); fprintf(stderr, "SCAN correlation not implemented yet.\n"); exit(1); } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_c_scan) = { XC_MGGA_C_SCAN, XC_CORRELATION, "SCAN correlation of Sun, Ruzsinszky, and Perdew", XC_FAMILY_MGGA, {&xc_ref_Sun2015_036402, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_DEVELOPMENT, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/hyb_gga_xc_b1wc.c0000664000175000017500000001437412706113517013513 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_B1WC 412 /* Becke 1-parameter mixture of WC and PBE */ #define XC_HYB_GGA_XC_B1LYP 416 /* Becke 1-parameter mixture of B88 and LYP */ #define XC_HYB_GGA_XC_B1PW91 417 /* Becke 1-parameter mixture of B88 and PW91 */ #define XC_HYB_GGA_XC_mPW1PW 418 /* Becke 1-parameter mixture of mPW91 and PW91 */ #define XC_HYB_GGA_XC_mPW1K 405 /* mixture of mPW91 and PW91 optimized for kinetics */ #define XC_HYB_GGA_XC_BHANDH 435 /* Becke half-and-half */ #define XC_HYB_GGA_XC_BHANDHLYP 436 /* Becke half-and-half with B88 exchange */ #define XC_HYB_GGA_XC_MPWLYP1M 453 /* MPW with 1 par. for metals/LYP */ void XC(hyb_gga_xc_b1wc_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_WC, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0 - 0.16, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.16; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b1wc) = { XC_HYB_GGA_XC_B1WC, XC_EXCHANGE_CORRELATION, "B1WC", XC_FAMILY_HYB_GGA, {&xc_ref_Bilc2008_165107, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b1wc_init), NULL, NULL, NULL, NULL }; void XC(hyb_gga_xc_b1lyp_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b1lyp) = { XC_HYB_GGA_XC_B1LYP, XC_EXCHANGE_CORRELATION, "B1LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Adamo1997_242, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b1lyp_init), NULL, NULL, NULL, NULL }; void XC(hyb_gga_xc_b1pw91_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_GGA_C_PW91}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b1pw91) = { XC_HYB_GGA_XC_B1PW91, XC_EXCHANGE_CORRELATION, "B1PW91", XC_FAMILY_HYB_GGA, {&xc_ref_Adamo1997_242, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b1pw91_init), NULL, NULL, NULL, NULL }; void XC(hyb_gga_xc_mpw1pw_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_GGA_C_PW91}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw1pw) = { XC_HYB_GGA_XC_mPW1PW, XC_EXCHANGE_CORRELATION, "mPW1PW", XC_FAMILY_HYB_GGA, {&xc_ref_Adamo1998_664, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw1pw_init), NULL, NULL, NULL, NULL }; void XC(hyb_gga_xc_mpw1k_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_GGA_C_PW91}; static FLOAT funcs_coef[2] = {1.0 - 0.428, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.428; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw1k) = { XC_HYB_GGA_XC_mPW1K, XC_EXCHANGE_CORRELATION, "mPW1K", XC_FAMILY_HYB_GGA, {&xc_ref_Lynch2000_4811, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw1k_init), NULL, NULL, NULL, NULL }; void XC(hyb_gga_xc_bhandh_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_LDA_X, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {0.5, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.5; } const XC(func_info_type) XC(func_info_hyb_gga_xc_bhandh) = { XC_HYB_GGA_XC_BHANDH, XC_EXCHANGE_CORRELATION, "BHandH", XC_FAMILY_HYB_GGA, {&xc_ref_Becke1993_1372, &xc_ref_gaussianimplementation, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_bhandh_init), NULL, NULL, NULL, NULL }; void XC(hyb_gga_xc_bhandhlyp_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {0.5, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.5; } const XC(func_info_type) XC(func_info_hyb_gga_xc_bhandhlyp) = { XC_HYB_GGA_XC_BHANDHLYP, XC_EXCHANGE_CORRELATION, "BHandHLYP", XC_FAMILY_HYB_GGA, {&xc_ref_Becke1993_1372, &xc_ref_gaussianimplementation, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_bhandhlyp_init), NULL, NULL, NULL, NULL }; void XC(hyb_gga_xc_mpwlyp1m_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {1.0 - 0.05, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.05; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpwlyp1m) = { XC_HYB_GGA_XC_MPWLYP1M, XC_EXCHANGE_CORRELATION, "MPW with 1 par. for metals/LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Schultz2005_11127, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpwlyp1m_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/hyb_gga_xc_camy_b3lyp.c0000664000175000017500000000421512706113517014712 00000000000000/* Copyright (C) 2013 Rolf Wuerdemann, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_CAMY_B3LYP 470 /* B3LYP with Yukawa screening */ void XC(hyb_gga_xc_camy_b3lyp_init)(XC(func_type) *p) { static FLOAT ac = 0.81; static int funcs_id [4] = {XC_GGA_X_B88, XC_GGA_X_SFAT, XC_LDA_C_VWN, XC_GGA_C_LYP}; static FLOAT funcs_coef[4]; /* Need temp variables since cam_ parameters are initialized in mix_init */ static FLOAT omega, alpha, beta; /* N.B. The notation used in the original reference uses a different convention for alpha and beta. In libxc, alpha is the weight for HF exchange, which in the original reference is alpha+beta. */ omega = 0.34; alpha = 0.65; beta = -0.46; funcs_coef[0] = 1.0 - alpha; funcs_coef[1] = -beta; funcs_coef[2] = 1.0 - ac; funcs_coef[3] = ac; XC(mix_init)(p, 4, funcs_id, funcs_coef); XC(gga_x_sfat_set_params)(p->func_aux[1], XC_GGA_X_B88, omega); p->cam_omega = omega; p->cam_alpha = alpha; p->cam_beta = beta; } const XC(func_info_type) XC(func_info_hyb_gga_xc_camy_b3lyp) = { XC_HYB_GGA_XC_CAMY_B3LYP, XC_EXCHANGE_CORRELATION, "CAMY version of B3LYP", XC_FAMILY_HYB_GGA, {&xc_ref_Seth2012_901, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAMY | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_camy_b3lyp_init), NULL, NULL, NULL, NULL }; libxc-3.0.0/src/xc_unconfig.h0000664000175000017500000000173312706113517013007 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #undef FLOAT #undef POW #undef LOG #undef ABS #undef EXP #undef ERF #undef ERFC #undef SIN #undef COS #undef TAN #undef ATAN #undef ATAN2 #undef ASINH #undef SQRT #undef CBRT #undef FLOAT_EPSILON #undef FLOAT_MIN #undef FLOAT_MAX libxc-3.0.0/src/Makefile.in0000664000175000017500000020572712706114660012412 00000000000000# Makefile.in generated by automake 1.15 from Makefile.am. # @configure_input@ # Copyright (C) 1994-2014 Free Software Foundation, Inc. # This Makefile.in is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY, to the extent permitted by law; without # 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> $*_s.c xc_funcs.h libxc_inc.f03 libxc_funcs.f90 funcs_lda.c funcs_gga.c funcs_hyb_gga.c funcs_mgga.c funcs_hyb_mgga.c funcs_key.c: get_funcs.pl $(srcdir)/get_funcs.pl $(srcdir) $(top_builddir)/src #These files are in the repository, and the command below should be run to update them whenever references are changed. #references.c references.h: get_references.pl ../libxc.bib references: $(srcdir)/get_references.pl $(srcdir)/../libxc.bib # Surprisingly, libtool/automake do not seem to provide a macro or variable for what the object names will be, # so we have to extract it ourselves. 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Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_C_RC04 27 /* Ragot-Cortona */ void XC(lda_c_rc04_func)(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT AA=-0.655868, BB=4.888270, CC=3.177037, DD=0.897889; FLOAT ek, dek, d2ek, d3ek, aux, aux2; FLOAT opz, omz, opz13, omz13, _opz13, _omz13, _opz43, _omz43, _opz73, _omz73, fz, fz2, dfz, d2fz, d3fz; aux = BB + CC*r->rs[1]; ek = (AA*ATAN(aux) + DD)/r->rs[1]; if(p->nspin == XC_POLARIZED){ opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); omz13 = CBRT(omz); fz = 0.5*(opz13*opz13 + omz13*omz13); fz2 = fz*fz; r->zk = ek*fz2*fz; }else r->zk = ek; if(r->order < 1) return; aux2 = 1.0 + aux*aux; dek = AA*CC/(r->rs[1]*aux2) - ek/r->rs[1]; if(p->nspin == XC_POLARIZED){ _opz13 = (opz == 0.0) ? 0.0 : 1.0/opz13; _omz13 = (omz == 0.0) ? 0.0 : 1.0/omz13; dfz = (_opz13 - _omz13)/3.0; r->dedrs = dek*fz2*fz; r->dedz = ek*3.0*fz2*dfz; }else{ r->dedrs = dek; r->dedz = 0.0; } if(r->order < 2) return; d2ek = -2.0*AA*CC*CC*aux/(r->rs[1]*aux2*aux2) - 2.0*dek/r->rs[1]; if(p->nspin == XC_POLARIZED){ _opz43 = (opz == 0.0) ? 0.0 : 1.0/(opz*opz13); _omz43 = (omz == 0.0) ? 0.0 : 1.0/(omz*omz13); d2fz = -(_opz43 + _omz43)/9.0; r->d2edrs2 = d2ek*fz2*fz; r->d2edrsz = dek*3.0*fz2*dfz; r->d2edz2 = ek*3.0*fz*(2.0*dfz*dfz + fz*d2fz); }else{ r->d2edrs2 = d2ek; r->d2edrsz = 0.0; r->d2edz2 = 0.0; } if(r->order < 3) return; d3ek = 2.0*AA*CC*CC*CC/(r->rs[1]*aux2*aux2)*(4.0*aux*aux/aux2 - 1.0) - 3.0*d2ek/r->rs[1]; if(p->nspin == XC_POLARIZED){ _opz73 = (opz == 0.0) ? 0.0 : 1.0/(opz*opz*opz13); _omz73 = (omz == 0.0) ? 0.0 : 1.0/(omz*omz*omz13); d3fz = (_opz73 - _omz73)*4.0/27.0; r->d3edrs3 = d3ek*fz2*fz; r->d3edrs2z = d2ek*3.0*fz2*dfz; r->d3edrsz2 = dek*3.0*fz*(2.0*dfz*dfz + fz*d2fz); r->d3edz3 = ek*3.0*(dfz*dfz*dfz + 6.0*fz*dfz*d2fz + fz2*d3fz); }else{ r->d3edrs3 = d3ek; r->d3edrs2z = 0.0; r->d3edrsz2 = 0.0; r->d3edz3 = 0.0; } } #define func XC(lda_c_rc04_func) #include "work_lda.c" #undef func const XC(func_info_type) XC(func_info_lda_c_rc04) = { XC_LDA_C_RC04, XC_CORRELATION, "Ragot-Cortona", XC_FAMILY_LDA, {&xc_ref_Ragot2004_7671, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-25, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ NULL, NULL }; libxc-3.0.0/src/gga_x_b86.c0000664000175000017500000001046112706113517012242 00000000000000/* Copyright (C) 2006-2014 L. Talirz, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_B86 103 /* Becke 86 Xalpha,beta,gamma */ #define XC_GGA_X_B86_MGC 105 /* Becke 86 Xalpha,beta,gamma (with mod. grad. correction) */ #define XC_GGA_X_B86_R 41 /* Revised Becke 86 Xalpha,beta,gamma (with mod. grad. correction) */ typedef struct{ FLOAT beta, gamma, omega; } gga_x_b86_params; static void gga_x_b86_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_b86_params)); /* value of beta and gamma in Becke 86 functional */ switch(p->info->number){ case XC_GGA_X_B86: p->func = 0; XC(gga_x_b86_set_params)(p, 0.0036/X_FACTOR_C, 0.004, 1.0); break; case XC_GGA_X_B86_MGC: p->func = 2; XC(gga_x_b86_set_params)(p, 0.00375/X_FACTOR_C, 0.007, 4.0/5.0); break; case XC_GGA_X_B86_R: p->func = 2; XC(gga_x_b86_set_params)(p, 0.001890/X_FACTOR_C, 0.002856, 4.0/5.0); break; default: fprintf(stderr, "Internal error in gga_x_b86\n"); exit(1); } } void XC(gga_x_b86_set_params)(XC(func_type) *p, FLOAT beta, FLOAT gamma, FLOAT omega) { gga_x_b86_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_b86_params *) (p->params); params->beta = beta; params->gamma = gamma; params->omega = omega; } void XC(gga_x_b86_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT beta, gamma, omega; FLOAT dd, ddd, d2dd; FLOAT f1, f2, df1, df2, d2f1, d2f2, d3f2; assert(p->params != NULL); beta = ((gga_x_b86_params *) (p->params))->beta; gamma = ((gga_x_b86_params *) (p->params))->gamma; omega = ((gga_x_b86_params *) (p->params))->omega; dd = 1.0 + gamma*x*x; f1 = beta*x*x; f2 = POW(dd, omega); *f = 1.0 + f1/f2; if(order < 1) return; ddd = 2.0*gamma*x; df1 = 2.0*beta *x; df2 = omega*ddd*f2/dd; *dfdx = DFRACTION(f1, df1, f2, df2); if(order < 2) return; d2dd = 2.0*gamma; d2f1 = 2.0*beta; d2f2 = omega*f2/(dd*dd)*(d2dd*dd + (omega - 1.0)*ddd*ddd); *d2fdx2 = D2FRACTION(f1, df1, d2f1, f2, df2, d2f2); if(order < 3) return; d3f2 = omega*(omega - 1.0)*ddd*f2/(dd*dd*dd)*(3.0*d2dd*dd + (omega - 2.0)*ddd*ddd); *d3fdx3 = D3FRACTION(f1, df1, d2f1, 0.0, f2, df2, d2f2, d3f2); } #define func XC(gga_x_b86_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_b86) = { XC_GGA_X_B86, XC_EXCHANGE, "Becke 86", XC_FAMILY_GGA, {&xc_ref_Becke1986_4524, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-23, 0.0, 1e-32, gga_x_b86_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_b86_mgc) = { XC_GGA_X_B86_MGC, XC_EXCHANGE, "Becke 86 with modified gradient correction", XC_FAMILY_GGA, {&xc_ref_Becke1986_4524, &xc_ref_Becke1986_7184, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b86_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_b86_r) = { XC_GGA_X_B86_R, XC_EXCHANGE, "Revised Becke 86 with modified gradient correction", XC_FAMILY_GGA, {&xc_ref_Hamada2014_121103, &xc_ref_Becke1986_4524, &xc_ref_Becke1986_7184, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b86_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_x_hjs.c0000664000175000017500000002467012706113517012436 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_HJS_PBE 525 /* HJS screened exchange PBE version */ #define XC_GGA_X_HJS_PBE_SOL 526 /* HJS screened exchange PBE_SOL version */ #define XC_GGA_X_HJS_B88 527 /* HJS screened exchange B88 version */ #define XC_GGA_X_HJS_B97X 528 /* HJS screened exchange B97x version */ #define XC_GGA_X_HJS_B88_V2 46 /* HJS screened exchange corrected B88 version */ typedef struct{ FLOAT omega; const FLOAT *a, *b; /* pointers to the a and b parameters */ } gga_x_hjs_params; static const FLOAT a_PBE[] = {0.0159941, 0.0852995, -0.160368, 0.152645, -0.0971263, 0.0422061}; static const FLOAT b_PBE[] = {5.33319, -12.4780, 11.0988, -5.11013, 1.71468, -0.610380, 0.307555, -0.0770547, 0.0334840}; static const FLOAT a_PBE_sol[] = {0.0047333, 0.0403304, -0.0574615, 0.0435395, -0.0216251, 0.0063721}; static const FLOAT b_PBE_sol[] = {8.52056, -13.9885, 9.28583, -3.27287, 0.843499, -0.235543, 0.0847074, -0.0171561, 0.0050552}; static const FLOAT a_B88[] = {0.00968615, -0.0242498, 0.0259009, -0.0136606, 0.00309606, -7.32583e-5}; static const FLOAT b_B88[] = {-2.50356, 2.79656, -1.79401, 0.714888, -0.165924, 0.0118379, 0.0037806, -1.57905e-4, 1.45323e-6}; static const FLOAT a_B97x[] = {0.0027355, 0.0432970, -0.0669379, 0.0699060, -0.0474635, 0.0153092}; static const FLOAT b_B97x[] = {15.8279, -26.8145, 17.8127, -5.98246, 1.25408, -0.270783, 0.0919536, -0.0140960, 0.0045466}; static const FLOAT a_B88_V2[] = {0.0253933, -0.0673075, 0.0891476, -0.0454168, -0.00765813, 0.0142506}; static const FLOAT b_B88_V2[] = {-2.6506, 3.91108, -3.31509, 1.54485, -0.198386, -0.136112, 0.0647862, 0.0159586, -0.000245066}; static void gga_x_hjs_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_hjs_params)); XC(gga_x_hjs_set_params)(p, 0.0); switch(p->info->number){ case XC_GGA_X_HJS_PBE: ((gga_x_hjs_params *)(p->params))->a = a_PBE; ((gga_x_hjs_params *)(p->params))->b = b_PBE; break; case XC_GGA_X_HJS_PBE_SOL: ((gga_x_hjs_params *)(p->params))->a = a_PBE_sol; ((gga_x_hjs_params *)(p->params))->b = b_PBE_sol; break; case XC_GGA_X_HJS_B88: ((gga_x_hjs_params *)(p->params))->a = a_B88; ((gga_x_hjs_params *)(p->params))->b = b_B88; break; case XC_GGA_X_HJS_B97X: ((gga_x_hjs_params *)(p->params))->a = a_B97x; ((gga_x_hjs_params *)(p->params))->b = b_B97x; break; case XC_GGA_X_HJS_B88_V2: ((gga_x_hjs_params *)(p->params))->a = a_B88_V2; ((gga_x_hjs_params *)(p->params))->b = b_B88_V2; break; default: fprintf(stderr, "Internal error in gga_x_hjs_init\n"); exit(1); } } void XC(gga_x_hjs_set_params)(XC(func_type) *p, FLOAT omega) { gga_x_hjs_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_hjs_params *) (p->params); params->omega = omega; } #define HEADER 3 /* This implementation follows the one from nwchem */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { static const FLOAT AA=0.757211, BB=-0.106364, CC=-0.118649, DD=0.609650; FLOAT omega, kF, xi, ss, ss2; FLOAT H, F, EG; FLOAT nu, zeta, eta, lambda, lambda2, lambda3, lambda4, chi, chi2, chi3, chi4, chi5; FLOAT sqzpn2, sqepn2, sqlpn2; FLOAT term1, term2, term3, term4, term5, term6; FLOAT dnudrho, dssdx, dHds, dFds, dEGds; FLOAT dzeta, dchids, dchidnu; assert(p->params != NULL); omega = ((gga_x_hjs_params *)(p->params))->omega; kF = POW(6.0*M_PI*M_PI*ds, 1.0/3.0); nu = omega/kF; if(p->info->number == XC_GGA_X_HJS_B88_V2){ xi = 1.0/(EXP(20.0) - 1.0); ss = -LOG((EXP(-X2S*x) + xi)/(1 + xi)); }else{ ss = X2S*x; } ss2 = ss*ss; if(order >= 1){ dnudrho = -nu/(3.0*ds); if(p->info->number == XC_GGA_X_HJS_B88_V2){ dssdx = X2S/(1.0 + xi*EXP(X2S*x)); }else{ dssdx = X2S; } } /* first let us calculate H(s) */ { const FLOAT *a, *b; FLOAT Hnum, Hden, dHnum, dHden; a = ((gga_x_hjs_params *)(p->params))->a; b = ((gga_x_hjs_params *)(p->params))->b; Hnum = ss2*(a[0] + ss*(a[1] + ss*(a[2] + ss*(a[3] + ss*(a[4] + ss*a[5]))))); Hden = 1.0 + ss*(b[0] + ss*(b[1] + ss*(b[2] + ss*(b[3] + ss*(b[4] + ss*(b[5] + ss*(b[6] + ss*(b[7] + ss*b[8])))))))); H = Hnum/Hden; if(order >= 1){ dHnum = ss*(2.0*a[0] + ss*(3.0*a[1] + ss*(4.0*a[2] + ss*(5.0*a[3] + ss*(6.0*a[4] + ss*7.0*a[5]))))); dHden = b[0] + ss*(2.0*b[1] + ss*(3.0*b[2] + ss*(4.0*b[3] + ss*(5.0*b[4] + ss*(6.0*b[5] + ss*(7.0*b[6] + ss*(8.0*b[7] + ss*9.0*b[8]))))))); dHds = (Hden*dHnum - Hnum*dHden)/(Hden*Hden); } } /* auxiliary variables */ { FLOAT aux, saux; zeta = ss2*H; eta = AA + zeta; lambda = DD + zeta; aux = lambda + nu*nu; saux = sqrt(aux); chi = nu/saux; lambda2 = lambda*lambda; lambda3 = lambda*lambda2; lambda4 = lambda*lambda3; chi2 = chi*chi; chi3 = chi*chi2; chi4 = chi*chi3; chi5 = chi*chi4; if(order >= 1){ dzeta = 2*ss*H + ss2*dHds; /* deta = dlambda = dzeta */ dchids = -nu*dzeta/(2.0*aux*saux); dchidnu = lambda/(aux*saux); } } /* now we calculate F(s) */ { FLOAT aux = 1.0 + 0.25*ss2; F = 1.0 - ss2/(27.0*CC*aux) - zeta/(2.0*CC); if(order >= 1){ dFds = -2.0*ss/(27.0*CC*aux*aux) - dzeta/(2.0*CC); } } /* and now G(s) */ { FLOAT sqrtl = sqrt(lambda), sqrtz = sqrt(zeta), sqrte = sqrt(eta); EG = -(2.0/5.0)*CC*F*lambda - (4.0/15.0)*BB*lambda2 - (6.0/5.0)*AA*lambda3 - lambda3*sqrtl*((4.0/5.0)*M_SQRTPI + (12.0/5.0)*(sqrtz - sqrte)); if(order >= 1){ dEGds = -(2.0/5.0)*CC*(dFds*lambda + F*dzeta) - (8.0/15.0)*BB*lambda*dzeta - (18.0/5.0)*AA*lambda2*dzeta - (14.0/5.0)*M_SQRTPI*lambda2*sqrtl*dzeta - (42.0/5.0)*lambda2*sqrtl*dzeta*((sqrtz - sqrte) + (1.0/7.0)*lambda*(1.0/sqrtz - 1.0/sqrte)); } } sqzpn2 = sqrt(zeta + nu*nu); sqepn2 = sqrt(eta + nu*nu); sqlpn2 = sqrt(lambda + nu*nu); term1 = -(4.0/9.0)*BB*(1.0 - chi)/lambda; term2 = -(2.0/9.0)*CC*F*(2.0 - 3.0*chi + chi3)/lambda2; term3 = -(1.0/9.0)*EG*(8.0 - 15.0*chi + 10.0*chi3 - 3.0*chi5)/lambda3; term4 = 2.0*nu*(sqzpn2 - sqepn2); term5 = 2.0*zeta*LOG((nu + sqzpn2)/(nu + sqlpn2)); term6 = -2.0*eta*LOG((nu + sqepn2)/(nu + sqlpn2)); *f = AA + term1 + term2 + term3 + term4 + term5 + term6; if(order >= 1){ FLOAT dterm1ds, dterm2ds, dterm3ds, dterm4ds, dterm5ds, dterm6ds; FLOAT dterm1dnu, dterm2dnu, dterm3dnu, dterm4dnu, dterm5dnu, dterm6dnu; dterm1ds = (4.0/9.0)*BB*(lambda*dchids + (1.0 - chi)*dzeta)/lambda2; dterm2ds =-(2.0/9.0)*CC* (chi - 1.0)*(-dFds*(2.0 - chi - chi2)*lambda + F*(3.0*(1.0 + chi)*lambda*dchids + 2.0*(2.0 - chi - chi2)*dzeta))/lambda3; dterm3ds = -(1.0/9.0)*(chi - 1.0)*(chi - 1.0)* ((8.0 + chi - 6.0*chi2 - 3.0*chi3)*lambda*dEGds + 3.0*EG*(-5.0*(1.0 + chi)*(1.0 + chi)*lambda*dchids + (chi - 1.0)*(8.0 + 9.0*chi + 3.0*chi2)*dzeta))/lambda4; dterm4ds = nu*dzeta*(1.0/sqzpn2 - 1.0/sqepn2); dterm5ds = dzeta*(-(zeta/lambda)*(1.0 - nu/sqlpn2) + 1.0 + 2.0*LOG((nu + sqzpn2)/(nu + sqlpn2)) - nu/sqzpn2); dterm6ds =-dzeta*(-( eta/lambda)*(1.0 - nu/sqlpn2) + 1.0 + 2.0*LOG((nu + sqepn2)/(nu + sqlpn2)) - nu/sqepn2); *dfdx = dterm1ds + dterm2ds + dterm3ds + dterm4ds + dterm5ds + dterm6ds; dterm1dnu = (4.0/9.0)*BB*dchidnu/lambda; dterm2dnu = (2.0/3.0)*CC*F*(1.0 - chi2)*dchidnu/lambda2; dterm3dnu = (5.0/3.0)*EG*(1.0 - 2.0*chi2 + chi4)*dchidnu/lambda3; dterm4dnu = 2.0*(sqzpn2 - sqepn2 + nu*nu*(1.0/sqzpn2 - 1.0/sqepn2)); dterm5dnu = 2.0*zeta*(1.0/sqzpn2 - 1.0/sqlpn2); dterm6dnu =-2.0*eta*(1.0/sqepn2 - 1.0/sqlpn2); *lvrho = dterm1dnu + dterm2dnu + dterm3dnu + dterm4dnu + dterm5dnu + dterm6dnu; /* scale and convert to the right variables */ *dfdx *= dssdx; *lvrho *= dnudrho; } } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_hjs_pbe) = { XC_GGA_X_HJS_PBE, XC_EXCHANGE, "HJS screened exchange PBE version", XC_FAMILY_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_hjs_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_hjs_pbe_sol) = { XC_GGA_X_HJS_PBE_SOL, XC_EXCHANGE, "HJS screened exchange PBE_SOL version", XC_FAMILY_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_hjs_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_hjs_b88) = { XC_GGA_X_HJS_B88, XC_EXCHANGE, "HJS screened exchange B88 version", XC_FAMILY_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-6, 1e-11, 0.0, 0.0, /* densities smaller than 1e-6 yield NaNs */ gga_x_hjs_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_hjs_b97x) = { XC_GGA_X_HJS_B97X, XC_EXCHANGE, "HJS screened exchange B97x version", XC_FAMILY_GGA, {&xc_ref_Henderson2008_194105, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_hjs_init, NULL, NULL, work_gga_x, NULL }; const XC(func_info_type) XC(func_info_gga_x_hjs_b88_v2) = { XC_GGA_X_HJS_B88_V2, XC_EXCHANGE, "HJS screened exchange B88 corrected version", XC_FAMILY_GGA, {&xc_ref_Weintraub2009_754, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-6, 1e-11, 0.0, 0.0, /* densities smaller than 1e-6 yield NaNs */ gga_x_hjs_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_xc_th.c0000664000175000017500000004304212706113517012422 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_TH_FL 196 /* Tozer and Handy v. FL */ #define XC_GGA_XC_TH_FC 197 /* Tozer and Handy v. FC */ #define XC_GGA_XC_TH_FCFO 198 /* Tozer and Handy v. FCFO */ #define XC_GGA_XC_TH_FCO 199 /* Tozer and Handy v. FCO */ #define XC_GGA_XC_TH1 154 /* Tozer and Handy v. 1 */ #define XC_GGA_XC_TH2 155 /* Tozer and Handy v. 2 */ #define XC_GGA_XC_TH3 156 /* Tozer and Handy v. 3 */ #define XC_GGA_XC_TH4 157 /* Tozer and Handy v. 4 */ typedef struct{ int n, *b, *c, *d; FLOAT *a, *omega; } gga_xc_th_params; /* parameters for TH_FL */ static int n_TH_FL = 4; static FLOAT omega_TH_FL[] = {-0.106141e01, +0.898203e00, -0.134439e01, +0.302369e00}; /* parameters for TH_FC */ static int n_TH_FC = 12; /* parameters for TH_FCFO */ static int n_TH_FCFO = 20; static FLOAT omega_TH_FCFO[] = {-0.864448e+00, +0.565130e+00, -0.127306e+01, +0.309681e+00, -0.287658e+00, +0.588767e+00, -0.252700e+00, +0.223563e-01, +0.140131e-01, -0.826608e-01, +0.556080e-01, -0.936227e-02, -0.677146e-02, +0.515199e-01, -0.874213e-01, +0.423827e-01, +0.431940e+00, -0.691153e+00, -0.637866e+00, +0.107565e+01}; /* parameters for TH_FCO */ static int n_TH_FCO = 20; static FLOAT omega_TH_FCO[] = {-0.962998e+00, +0.860233e+00, -0.154092e+01, +0.381602e+00, -0.210208e+00, +0.391496e+00, -0.107660e+00, -0.105324e-01, +0.837384e-02, -0.617859e-01, +0.383072e-01, -0.526905e-02, -0.381514e-02, +0.321541e-01, -0.568280e-01, +0.288585e-01, +0.368326e+00, -0.328799e+00, -0.122595e+01, +0.136412e+01}; /* parameters for TH1 */ static int n_TH1 = 21; static FLOAT a_TH1[] = {7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 1.0}; static int b_TH1[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0}; static int c_TH1[] = {0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0}; static int d_TH1[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0}; static FLOAT omega_TH1[] = {-0.728255e+00, +0.331699e+00, -0.102946e+01, +0.235703e+00, -0.876221e-01, +0.140854e+00, +0.336982e-01, -0.353615e-01, +0.497930e-02, -0.645900e-01, +0.461795e-01, -0.757191e-02, -0.242717e-02, +0.428140e-01, -0.744891e-01, +0.386577e-01, -0.352519e+00, +0.219805e+01 -0.372927e+01, +0.194441e+01, +0.128877e+00}; /* parameters for TH2 */ static int n_TH2 = 19; static FLOAT a_TH2[] = {13.0/12.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 17.0/12.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0}; static int b_TH2[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1}; static int c_TH2[] = {0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0}; static int d_TH2[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0}; static FLOAT omega_TH2[] = {+0.678831e+00, -0.175821e+01, +0.127676e+01, -0.160789e+01, +0.365610e+00, -0.181327e+00, +0.146973e+00, +0.147141e+00, -0.716917e-01, -0.407167e-01, +0.214625e-01, -0.768156e-03, +0.310377e-01, -0.720326e-01, +0.446562e-01, -0.266802e+00, +0.150822e+01, -0.194515e+01, +0.679078e+00}; /* parameters for TH3 */ static int n_TH3 = 19; static FLOAT a_TH3[] = {7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 17.0/12.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 13.0/12.0}; static int b_TH3[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0}; static int c_TH3[] = {0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0}; static int d_TH3[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0}; static FLOAT omega_TH3[] = {-0.142542e+00, -0.783603e+00, -0.188875e+00, +0.426830e-01, -0.304953e+00, +0.430407e+00, -0.997699e-01, +0.355789e-02, -0.344374e-01, +0.192108e-01, -0.230906e-02, +0.235189e-01, -0.331157e-01, +0.121316e-01, +0.441190e+00, -0.227167e+01, +0.403051e+01, -0.228074e+01, +0.360204e-01}; /* parameters for TH4 */ static int n_TH4 = 19; static FLOAT omega_TH4[] = {+0.677353e-01, -0.106763e+01, -0.419018e-01, +0.226313e-01, -0.222478e+00, +0.283432e+00, -0.165089e-01, -0.167204e-01, -0.332362e-01, +0.162254e-01, -0.984119e-03, +0.376713e-01, -0.653419e-01, +0.222835e-01, +0.375782e+00, -0.190675e+01, +0.322494e+01, -0.168698e+01, -0.235810e-01}; static void gga_xc_th_init(XC(func_type) *p) { gga_xc_th_params *params; assert(p->params == NULL); p->params = (gga_xc_th_params *)malloc(sizeof(gga_xc_th_params)); params = (gga_xc_th_params *)p->params; /* most functionals share the same a, b, c, d */ params->a = a_TH1; params->b = b_TH1; params->c = c_TH1; params->d = d_TH1; switch(p->info->number){ case XC_GGA_XC_TH_FL: p->func = 0; params->n = n_TH_FL; params->omega = omega_TH_FL; break; case XC_GGA_XC_TH_FC: p->func = 1; params->n = n_TH_FC; params->omega = omega_TH_FCFO; break; case XC_GGA_XC_TH_FCFO: p->func = 2; params->n = n_TH_FCFO; params->omega = omega_TH_FCFO; break; case XC_GGA_XC_TH_FCO: p->func = 3; params->n = n_TH_FCO; params->omega = omega_TH_FCO; break; case XC_GGA_XC_TH1: p->func = 4; params->n = n_TH1; params->omega = omega_TH1; break; case XC_GGA_XC_TH2: p->func = 5; params->n = n_TH2; params->a = a_TH2; params->b = b_TH2; params->c = c_TH2; params->d = d_TH2; params->omega = omega_TH2; break; case XC_GGA_XC_TH3: p->func = 6; params->n = n_TH3; params->a = a_TH3; params->b = b_TH3; params->c = c_TH3; params->d = d_TH3; params->omega = omega_TH3; break; case XC_GGA_XC_TH4: p->func = 7; params->n = n_TH4; params->a = a_TH3; params->b = b_TH3; params->c = c_TH3; params->d = d_TH3; params->omega = omega_TH4; break; default: fprintf(stderr, "Internal error in gga_xc_th\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { gga_xc_th_params *params; int ii; FLOAT opz, omz, opz13, omz13, XX[2], YY; FLOAT ddens, dXXdxs[2], dXXdz[2], dYYdxt, dYYdXX[2]; FLOAT d2dens, d2XXdz2[2], d2XXdxs2[2], d2XXdzxs[2]; FLOAT d2YYdXX2[2], d2YYdxt2; assert(p->params != NULL); params = (gga_xc_th_params *) p->params; opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); omz13 = CBRT(omz); XX[0] = r->xs[0]*opz*opz13/(2.0*M_CBRT2); XX[1] = r->xs[1]*omz*omz13/(2.0*M_CBRT2); YY = 2.0*(XX[0]*XX[0] + XX[1]*XX[1]) - r->xt*r->xt; r->f = 0.0; if(r->order >= 1){ ddens = -3.0*r->dens/r->rs; dXXdxs[0] = opz*opz13/(2.0*M_CBRT2); dXXdxs[1] = omz*omz13/(2.0*M_CBRT2); dXXdz[0] = 4.0*r->xs[0]*opz13/(6.0*M_CBRT2); dXXdz[1] = -4.0*r->xs[1]*omz13/(6.0*M_CBRT2); dYYdXX[0] = 4.0*XX[0]; dYYdXX[1] = 4.0*XX[1]; dYYdxt = -2.0*r->xt; r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = 0.0; } if(r->order >= 2){ d2dens = -4.0*ddens/r->rs; d2XXdzxs[0] = 4.0*opz13/(6.0*M_CBRT2); d2XXdzxs[1] = -4.0*omz13/(6.0*M_CBRT2); d2XXdz2[0] = 4.0*r->xs[0]/(3.0*6.0*M_CBRT2*opz13*opz13); d2XXdz2[1] = 4.0*r->xs[1]/(3.0*6.0*M_CBRT2*omz13*omz13); d2YYdXX2[0] = 4.0; d2YYdXX2[1] = 4.0; d2YYdxt2 = -2.0; r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = 0.0; r->d2fdxt2 = r->d2fdxtxs[0] = r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } for(ii=0; iin; ii++){ FLOAT fz[2], Rid, Ri, Si, Xi, Yi; FLOAT dfz[2], dRidrs, dRidz, dSidz, dXidz, dXidxs[2], dYidz, dYidxs[2], dYidxt; FLOAT d2fz[2], d2Ridrs2, d2Ridrsz, d2Ridz2, d2Sidz2, d2Xidz2, d2Xidxs2[2], d2Xidzxs[2]; FLOAT d2Yidz2, d2Yidxt2, d2Yidxs2[2], d2Yidzxs[2]; fz[0] = POW(opz, params->a[ii]); fz[1] = POW(omz, params->a[ii]); Rid = POW(r->dens/2.0, params->a[ii]); Ri = Rid*(fz[0] + fz[1]); /* b = 0 || 1 */ Si = (params->b[ii] == 0) ? 1.0 : r->zeta*r->zeta; /* c = 0 || 1 || 2 */ switch(params->c[ii]){ case 0: Xi = 1.0; break; case 1: Xi = 0.5*(XX[0] + XX[1]); break; case 2: Xi = 0.5*(XX[0]*XX[0] + XX[1]*XX[1]); break; } /* d = 0 || 1 */ Yi = (params->d[ii] == 0) ? 1.0 : YY; /* the parametrization in the paper is for the energy per volume */ r->f += params->omega[ii]*Ri*Si*Xi*Yi/r->dens; if(r->order < 1) continue; if(params->a[ii] == 1.0){ dfz[0] = 1.0; dfz[1] = -1.0; }else{ dfz[0] = (ABS(opz) < p->info->min_zeta) ? 0.0 : params->a[ii]*fz[0]/opz; dfz[1] = (ABS(omz) < p->info->min_zeta) ? 0.0 : -params->a[ii]*fz[1]/omz; } dRidrs = params->a[ii]*Ri*ddens/r->dens; dRidz = Rid*(dfz[0] + dfz[1]); /* b = 0 || 1 */ dSidz = (params->b[ii] == 0) ? 0.0 : 2.0*r->zeta; /* c = 0 || 1 || 2 */ switch(params->c[ii]){ case 0: dXidz = dXidxs[0] = dXidxs[1] = 0.0; break; case 1: dXidz = 0.5*(dXXdz[0] + dXXdz[1]); dXidxs[0] = 0.5*dXXdxs[0]; dXidxs[1] = 0.5*dXXdxs[1]; break; case 2: dXidz = XX[0]*dXXdz[0] + XX[1]*dXXdz[1]; dXidxs[0] = XX[0]*dXXdxs[0]; dXidxs[1] = XX[1]*dXXdxs[1]; break; } /* d = 0 || 1 */ if(params->d[ii] == 0){ dYidz = dYidxt = dYidxs[0] = dYidxs[1] = 0.0; }else{ dYidz = dYYdXX[0]*dXXdz[0] + dYYdXX[1]*dXXdz[1]; dYidxs[0] = dYYdXX[0]*dXXdxs[0]; dYidxs[1] = dYYdXX[1]*dXXdxs[1]; dYidxt = dYYdxt; } r->dfdrs += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*Xi*Yi/r->dens; r->dfdz += params->omega[ii]*(dRidz*Si*Xi*Yi + Ri*dSidz*Xi*Yi + Ri*Si*dXidz*Yi + Ri*Si*Xi*dYidz)/r->dens; r->dfdxt += params->omega[ii]*Ri*Si*Xi*dYidxt/r->dens; r->dfdxs[0] += params->omega[ii]*Ri*Si*(dXidxs[0]*Yi + Xi*dYidxs[0])/r->dens; r->dfdxs[1] += params->omega[ii]*Ri*Si*(dXidxs[1]*Yi + Xi*dYidxs[1])/r->dens; if(r->order < 2) continue; if(params->a[ii] == 1.0){ d2fz[0] = d2fz[1] = 0.0; }else{ d2fz[0] = (ABS(opz) < p->info->min_zeta) ? 0.0 : (params->a[ii] - 1.0)*dfz[0]/opz; d2fz[1] = (ABS(omz) < p->info->min_zeta) ? 0.0 : -(params->a[ii] - 1.0)*dfz[1]/omz; } d2Ridrs2 = params->a[ii]/r->dens*(dRidrs*ddens + Ri*(d2dens - ddens*ddens/r->dens)); d2Ridrsz = params->a[ii]*Rid*(ddens/r->dens)*(dfz[0] + dfz[1]); d2Ridz2 = Rid*(d2fz[0] + d2fz[1]); /* b = 0 || 1 */ d2Sidz2 = (params->b[ii] == 0) ? 0.0 : 2.0; /* c = 0 || 1 || 2 */ switch(params->c[ii]){ case 0: d2Xidz2 = d2Xidxs2[0] = d2Xidxs2[1] = d2Xidzxs[0] = d2Xidzxs[1] = 0.0; break; case 1: d2Xidz2 = 0.5*(d2XXdz2[0] + d2XXdz2[1]); d2Xidxs2[0] = d2Xidxs2[1] = 0.0; d2Xidzxs[0] = 0.5*d2XXdzxs[0]; d2Xidzxs[1] = 0.5*d2XXdzxs[1]; d2Xidxs2[0] = 0.5*d2XXdxs2[0]; d2Xidxs2[1] = 0.5*d2XXdxs2[1]; break; case 2: d2Xidz2 = dXXdz[0]*dXXdz[0] + XX[0]*d2XXdz2[0] + dXXdz[1]*dXXdz[1] + XX[1]*d2XXdz2[1]; d2Xidxs2[0] = dXXdxs[0]*dXXdxs[0]; d2Xidxs2[1] = dXXdxs[1]*dXXdxs[1]; d2Xidzxs[0] = dXXdz[0]*dXXdxs[0] + XX[0]*d2XXdzxs[0]; d2Xidzxs[1] = dXXdz[1]*dXXdxs[1] + XX[1]*d2XXdzxs[1]; d2Xidxs2[0] = dXXdxs[0]*dXXdxs[0]; d2Xidxs2[1] = dXXdxs[1]*dXXdxs[1]; break; } /* d = 0 || 1 */ if(params->d[ii] == 0){ d2Yidz2 = d2Yidzxs[0] = d2Yidzxs[1] = d2Yidxs2[0] = d2Yidxs2[1] = d2Yidxt2 = 0; }else{ d2Yidz2 = d2YYdXX2[0]*dXXdz[0]*dXXdz[0] + dYYdXX[0]*d2XXdz2[0] + d2YYdXX2[1]*dXXdz[1]*dXXdz[1] + dYYdXX[1]*d2XXdz2[1]; d2Yidzxs[0] = d2YYdXX2[0]*dXXdz[0]*dXXdxs[0] + dYYdXX[0]*d2XXdzxs[0]; d2Yidzxs[1] = d2YYdXX2[1]*dXXdz[1]*dXXdxs[1] + dYYdXX[1]*d2XXdzxs[1]; d2Yidxs2[0] = d2YYdXX2[0]*dXXdxs[0]*dXXdxs[0]; d2Yidxs2[1] = d2YYdXX2[1]*dXXdxs[1]*dXXdxs[1]; d2Yidxt2 = d2YYdxt2; } r->d2fdrs2 += params->omega[ii]*(d2Ridrs2 - 2.0*dRidrs*ddens/r->dens - Ri*(d2dens - 2.0*ddens*ddens/r->dens)/r->dens)*Si*Xi*Yi/r->dens; r->d2fdrsz += params->omega[ii]* (- (dRidz*Si*Xi*Yi + Ri*dSidz*Xi*Yi + Ri*Si*dXidz*Yi + Ri*Si*Xi*dYidz)*ddens/r->dens + (d2Ridrsz*Si*Xi*Yi + dRidrs*dSidz*Xi*Yi + dRidrs*Si*dXidz*Yi + dRidrs*Si*Xi*dYidz))/r->dens; r->d2fdrsxt += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*Xi*dYidxt/r->dens;; r->d2fdrsxs[0] += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*(dXidxs[0]*Yi + Xi*dYidxs[0])/r->dens; r->d2fdrsxs[1] += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*(dXidxs[1]*Yi + Xi*dYidxs[1])/r->dens; r->d2fdz2 += params->omega[ii]* (2.0*(dRidz*dSidz*Xi*Yi + dRidz*Si*dXidz*Yi + dRidz*Si*Xi*dYidz + Ri*dSidz*dXidz*Yi + Ri*dSidz*Xi*dYidz + Ri*Si*dXidz*dYidz) + d2Ridz2*Si*Xi*Yi + Ri*d2Sidz2*Xi*Yi + Ri*Si*d2Xidz2*Yi + Ri*Si*Xi*d2Yidz2)/r->dens; r->d2fdzxt += params->omega[ii]*(dRidz*Si*Xi*dYidxt + Ri*dSidz*Xi*dYidxt + Ri*Si*dXidz*dYidxt)/r->dens; r->d2fdzxs[0] += params->omega[ii]* ((dRidz*Si + Ri*dSidz)*(dXidxs[0]*Yi + Xi*dYidxs[0]) + Ri*Si*(d2Xidzxs[0]*Yi + dXidz*dYidxs[0] + dXidxs[0]*dYidz + Xi*d2Yidzxs[0]))/r->dens; r->d2fdzxs[1] += params->omega[ii]* ((dRidz*Si + Ri*dSidz)*(dXidxs[1]*Yi + Xi*dYidxs[1]) + Ri*Si*(d2Xidzxs[1]*Yi + dXidz*dYidxs[1] + dXidxs[1]*dYidz + Xi*d2Yidzxs[1]))/r->dens; r->d2fdxt2 += params->omega[ii]*Ri*Si*Xi*d2Yidxt2/r->dens; r->d2fdxtxs[0] += params->omega[ii]*Ri*Si*dXidxs[0]*dYidxt/r->dens; r->d2fdxtxs[1] += params->omega[ii]*Ri*Si*dXidxs[1]*dYidxt/r->dens; r->d2fdxs2[0] += params->omega[ii]*Ri*Si*(d2Xidxs2[0]*Yi + 2.0*dXidxs[0]*dYidxs[0] + Xi*d2Yidxs2[0])/r->dens; r->d2fdxs2[1] += 0.0; r->d2fdxs2[2] += params->omega[ii]*Ri*Si*(d2Xidxs2[1]*Yi + 2.0*dXidxs[1]*dYidxs[1] + Xi*d2Yidxs2[1])/r->dens; } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_xc_th_fl) = { XC_GGA_XC_TH_FL, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FL", XC_FAMILY_GGA, {&xc_ref_Tozer1997_183, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_th_fc) = { XC_GGA_XC_TH_FC, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FC", XC_FAMILY_GGA, {&xc_ref_Tozer1997_183, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_th_fcfo) = { XC_GGA_XC_TH_FCFO, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FCFO", XC_FAMILY_GGA, {&xc_ref_Tozer1997_183, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_th_fco) = { XC_GGA_XC_TH_FCO, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FCO", XC_FAMILY_GGA, {&xc_ref_Tozer1997_183, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_th1) = { XC_GGA_XC_TH1, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 1", XC_FAMILY_GGA, {&xc_ref_Tozer1998_2545, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_th2) = { XC_GGA_XC_TH2, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 2", XC_FAMILY_GGA, {&xc_ref_Tozer1998_3162, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_th3) = { XC_GGA_XC_TH3, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 3", XC_FAMILY_GGA, {&xc_ref_Handy1998_707, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; const XC(func_info_type) XC(func_info_gga_xc_th4) = { XC_GGA_XC_TH4, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 4", XC_FAMILY_GGA, {&xc_ref_Handy1998_707, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c, NULL }; libxc-3.0.0/src/gga_x_c09x.c0000664000175000017500000000412712706113517012430 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_C09X 158 /* C09x to be used with the VdW of Rutgers-Chalmers */ void XC(gga_x_c09x_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static FLOAT mu = 0.0617, kappa = 1.245, alpha = 0.0483; FLOAT ss, ss2, aux, aux2; ss = X2S*x; ss2 = ss*ss; aux = EXP(-0.5*alpha*ss2); aux2 = aux*aux; *f = 1.0 + mu*ss2*aux2 + kappa*(1.0 - aux); if(order < 1) return; *dfdx = 2.0*ss*mu*aux2*(1.0 - alpha*ss2) + alpha*kappa*ss*aux; *dfdx *= X2S; if(order < 2) return; *d2fdx2 = 2.0*mu*aux2*(1.0 + alpha*ss2*(2.0*alpha*ss2 - 5.0)) + alpha*kappa*aux*(1.0 - alpha*ss2); *d2fdx2 *= X2S*X2S; if(order < 3) return; *d3fdx3 = alpha*ss*(-4.0*mu*aux2*(6.0 + alpha*ss2*(2.0*alpha*ss2 - 9.0)) + alpha*kappa*aux*(alpha*ss2 - 3.0)); *d3fdx3 *= X2S*X2S*X2S; } #define func XC(gga_x_c09x_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_c09x) = { XC_GGA_X_C09X, XC_EXCHANGE, "C09x to be used with the VdW of Rutgers-Chalmers", XC_FAMILY_GGA, {&xc_ref_Cooper2010_161104, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/lda_c_2d_amgb.c0000664000175000017500000001526112706113517013116 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ Correlation energy per particle and potentials for a homogeneous electron gas in 2D, as parametrized by Attaccalite et al. ************************************************************************/ #define XC_LDA_C_2D_AMGB 15 /* Attaccalite et al */ /* parameters necessary to the calculation */ static FLOAT a[3] = { -0.1925, 0.117331, 0.0234188 }; static FLOAT b[3] = { 0.0863136, -3.394e-2, -0.037093 }; static FLOAT c[3] = { 0.0572384, -7.66765e-3, 0.0163618 }; static FLOAT d[3] = { 0.0, 0.0, 0.0 }; static FLOAT e[3] = { 1.0022, 0.4133, 1.424301 }; static FLOAT f[3] = { -0.02069, 0.0, 0.0 }; static FLOAT g[3] = { 0.33997, 6.68467e-2, 0.0 }; static FLOAT h[3] = { 1.747e-2, 7.799e-4, 1.163099 }; static FLOAT beta = 1.3386, ax = 0.0; /* Initialization */ static void lda_c_2d_amgb_init(XC(func_type) *p) { int i; /* initialize a couple of constants */ for(i=0; i<3; i++) d[i] = -a[i]*h[i]; ax = -4.0/(3.0*M_PI*M_SQRT2); } static void malpha(int order, int i, FLOAT *rs, FLOAT *alpha, FLOAT *dalpha, FLOAT *d2alpha, FLOAT *d3alpha) { FLOAT p1, dp1, d2p1, d3p1, p2, dp2, d2p2, d3p2; FLOAT rs3, aux2, logp2; rs3 = rs[2]*rs[1]; p1 = b[i]*rs[1] + c[i]*rs[2] + d[i]*rs3; p2 = e[i]*rs[1] + f[i]*rs[0]*rs[1] + g[i]*rs[2] + h[i]*rs3; aux2 = 1.0 + p2; logp2 = LOG(1.0 + 1.0/p2); *alpha = a[i] + p1*logp2; if(order < 1) return; dp1 = b[i] + 2.0*c[i]*rs[1] + 3.0*d[i]*rs[2]; dp2 = e[i] + 1.5*f[i]*rs[0] + 2.0*g[i]*rs[1] + 3.0*h[i]*rs[2]; *dalpha = dp1*logp2 - p1*dp2/(p2*aux2); if(order < 2) return; d2p1 = 2.0*c[i] + 6.0*d[i]*rs[1]; d2p2 = 1.5*0.5*f[i]/rs[0] + 2.0*g[i] + 6.0*h[i]*rs[1]; *d2alpha = d2p1*logp2 + (-2.0*p2*aux2*dp1*dp2 + p1*(1.0 + 2.0*p2)*dp2*dp2 - p1*p2*aux2*d2p2)/(p2*p2*aux2*aux2); if(order < 3) return; d3p1 = 6.0*d[i]; d3p2 = -1.5*0.5*0.5*f[i]/(rs[0]*rs[1]) + 6.0*h[i]; *d3alpha = d3p1*logp2 + (2*p1*(2.0 + 3.0*p2)*dp2*dp2*dp2 - 3.0*p2*aux2*dp2*(dp1*dp2 + p1*d2p2) + aux2*aux2*(-6.0*p1*dp2*dp2*dp2 + 6.0*p2*dp2*(dp1*dp2 + p1*d2p2) -p2*p2*(3.0*dp2*d2p1 + 3.0*dp1*d2p2 + p1*d3p2)))/ (p2*p2*p2*aux2*aux2*aux2); } void XC(lda_c_2d_amgb_func)(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT alpha, dalpha, d2alpha, d3alpha; FLOAT z2, z3, z4, fz, dfz, d2fz, d3fz; FLOAT ex, dex, d2ex, d3ex; FLOAT ex6, dex6drs, dex6dz, d2ex6drs2, d2ex6drsz, d2ex6dz2, d3ex6drs3, d3ex6drs2z, d3ex6drsz2, d3ex6dz3; malpha(r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ /* get ferromagnetic values */ malpha(r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); /* get alpha_c */ malpha(r->order, 2, r->rs, &alpha, &dalpha, &d2alpha, &d3alpha); z2 = r->zeta*r->zeta; z3 = r->zeta*z2; z4 = r->zeta*z3; ex = -4.0*M_SQRT2/(3.0*M_PI*r->rs[1]) ; fz = 0.5*(POW(1.0 + r->zeta, 3.0/2.0) + POW(1.0 - r->zeta, 3.0/2.0)); ex6 = ex*(fz - 1.0 - 3.0/8.0*z2 - 3.0/128.0*z4); r->zk = ecp + ecf*z2 + alpha*z4 + (EXP(-beta*r->rs[1]) - 1.0)*ex6; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vcp; else{ dex = -ex/r->rs[1]; dfz = 3.0/4.0*(SQRT(1.0 + r->zeta) - SQRT(1.0 - r->zeta)); dex6drs = dex*(fz - 1.0 - (3.0/8.0)*z2 - (3.0/128.0)*z4); dex6dz = ex*(dfz - 2.0*(3.0/8.0)*r->zeta - 4.0*(3.0/128.0)*z3); r->dedrs = vcp + vcf*z2 + dalpha*z4 + EXP(-beta*r->rs[1])*(dex6drs - beta*ex6) - dex6drs; r->dedz = 2.0*ecf*r->zeta + 4.0*alpha*z3 + (EXP(-beta*r->rs[1]) - 1.0)*dex6dz; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fcp; else{ d2ex = -2.0*dex/r->rs[1]; d2fz = 3.0/8.0*(1.0 / SQRT(1.0 + r->zeta) + 1.0 / SQRT(1.0 - r->zeta)); d2ex6drs2 = d2ex*( fz - 1.0 - (3.0/8.0)*z2 - (3.0/128.0)*z4); d2ex6drsz = dex*( dfz - 2.0*(3.0/8.0)*r->zeta - 4.0*(3.0/128.0)*z3); d2ex6dz2 = ex*(d2fz - 2.0*(3.0/8.0) - 12.0*(3.0/128.0)*z2); r->d2edrs2 = fcp + fcf*z2 + d2alpha*z4 + EXP(-beta*r->rs[1])*(d2ex6drs2 - 2.0*beta*dex6drs + beta*beta*ex6) - d2ex6drs2; r->d2edrsz = 2.0*vcf*r->zeta + 4.0*dalpha*z3 + EXP(-beta*r->rs[1])*(d2ex6drsz - beta*dex6dz) - d2ex6drsz; r->d2edz2 = 2.0*ecf + 12.0*alpha*z2 + (EXP(-beta*r->rs[1]) - 1.0)*d2ex6dz2; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kcp; else{ d3ex = -3.0*d2ex/r->rs[1]; d3fz = -3.0/16.0*(POW(1.0 + r->zeta, -3.0/2.0) - POW(1.0 - r->zeta, -3.0/2.0)); d3ex6drs3 = d3ex*( fz - 1.0 - (3.0/8.0)*z2 - (3.0/128.0)*z4); d3ex6drs2z = d2ex*( dfz - 2.0*(3.0/8.0)*r->zeta - 4.0*(3.0/128.0)*z3); d3ex6drsz2 = dex*(d2fz - 2.0*(3.0/8.0) - 12.0*(3.0/128.0)*z2); d3ex6dz3 = ex*(d3fz - 24.0*(3.0/128.0)*r->zeta); r->d3edrs3 = kcp + kcf*z2 + d3alpha*z4 + EXP(-beta*r->rs[1])*(d3ex6drs3 - 3.0*beta*d2ex6drs2 + 3.0*beta*beta*dex6drs - beta*beta*beta*ex6) - d3ex6drs3; r->d3edrs2z = 2.0*fcf*r->zeta + 4.0*d2alpha*z3 + EXP(-beta*r->rs[1])*(d3ex6drs2z - 2.0*beta*d2ex6drsz + beta*beta*dex6dz) - d3ex6drs2z; r->d3edrsz2 = 2.0*vcf + 12.0*dalpha*z2 + EXP(-beta*r->rs[1])*(d3ex6drsz2 - beta*d2ex6dz2) - d3ex6drsz2; r->d3edz3 = 24.0*alpha*r->zeta + (EXP(-beta*r->rs[1]) - 1.0)*d3ex6dz3; } } #define XC_DIMENSIONS 2 #define func XC(lda_c_2d_amgb_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_2d_amgb) = { XC_LDA_C_2D_AMGB, XC_CORRELATION, "AMGB (for 2D systems)", XC_FAMILY_LDA, {&xc_ref_Attaccalite2002_256601, NULL, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-9, 0.0, 0.0, 1e-32, lda_c_2d_amgb_init, NULL, work_lda, NULL, NULL }; libxc-3.0.0/src/gga_x_lg93.c0000664000175000017500000000535312706113517012425 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" #define XC_GGA_X_LG93 113 /* Lacks & Gordon 93 */ void XC(gga_x_lg93_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT ad = 1e-8, a4 = 29.790, a6 = 22.417; static const FLOAT a8 = 12.119, a10 = 1570.1, a12 = 55.944; static const FLOAT a2 = 4.94113918475214219939; /* (ad + 0.1234)/b, b = 0.024974 */ static const FLOAT b = 0.024974; FLOAT ss, ss2, ss4, ss6, ss8, ss10; FLOAT f0, f1, f2, df0, df1, df2, d2f0, d2f1, d2f2, d3f0, d3f1, d3f2; ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; ss6 = ss4*ss2; ss8 = ss6*ss2; ss10 = ss8*ss2; f0 = 1.0 + a2*ss2 + a4*ss4 + a6*ss6 + a8*ss8 + a10*ss10 + a12*ss2*ss10; f1 = POW(f0, b); f2 = 1.0 + ad*ss2; *f = f1/f2; if(order < 1) return; df0 = ss*(2.0*a2 + 4.0*a4*ss2 + 6.0*a6*ss4 + 8.0*a8*ss6 + 10.0*a10*ss8 + 12.0*a12*ss10); df1 = b*df0*f1/f0; df2 = 2.0*ss*ad; *dfdx = X2S*DFRACTION(f1, df1, f2, df2); if(order < 2) return; d2f0 = 2.0*1.0*a2 + 4.0*3.0*a4*ss2 + 6.0*5.0*a6*ss4 + 8.0*7.0*a8*ss6 + 10.0*9.0*a10*ss8 + 12.0*11.0*a12*ss10; d2f1 = b*((b - 1.0)*df0*df0 + f0*d2f0)*f1/(f0*f0); d2f2 = 2.0*ad; *d2fdx2 = X2S*X2S*D2FRACTION(f1, df1, d2f1, f2, df2, d2f2); if(order < 3) return; d3f0 = ss*(4.0*3.0*2.0*a4 + 6.0*5.0*4.0*a6*ss2 + 8.0*7.0*6.0*a8*ss4 + 10.0*9.0*8.0*a10*ss6 + 12.0*11.0*10.0*a12*ss8); d3f1 = (b*(b - 1.0)*df0*((b - 2.0)*df0*df0 + 3.0*f0*d2f0) + b*f0*f0*d3f0)*f1/(f0*f0*f0); d3f2 = 0.0; *d3fdx3 = X2S*X2S*X2S*D3FRACTION(f1, df1, d2f1, d3f1, f2, df2, d2f2, d3f2); } #define func XC(gga_x_lg93_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_lg93) = { XC_GGA_X_LG93, XC_EXCHANGE, "Lacks & Gordon 93", XC_FAMILY_GGA, {&xc_ref_Lacks1993_4681, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/hyb_gga_xc_pbeh.c0000664000175000017500000000615712706113517013575 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_PBEH 406 /* aka PBE0 or PBE1PBE */ #define XC_HYB_GGA_XC_PBE0_13 456 /* PBE0-1/3 */ #define XC_HYB_GGA_XC_HPBEINT 472 /* hPBEint */ static void hyb_gga_xc_pbeh_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } void XC(hyb_gga_xc_pbeh_set_params)(XC(func_type) *p, FLOAT alpha) { assert(alpha>=0 && alpha<=1.0); p->cam_alpha = alpha; p->mix_coef[0] = 1.0 - alpha; } const XC(func_info_type) XC(func_info_hyb_gga_xc_pbeh) = { XC_HYB_GGA_XC_PBEH, XC_EXCHANGE_CORRELATION, "PBEH (PBE0)", XC_FAMILY_HYB_GGA, {&xc_ref_Adamo1999_6158, &xc_ref_Ernzerhof1999_5029, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_pbeh_init, NULL, NULL, NULL, NULL /* this is taken care by the generic routine */ }; static void hyb_gga_xc_pbe0_13_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0 - 1.0/3.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 1.0/3.0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_pbe0_13) = { XC_HYB_GGA_XC_PBE0_13, XC_EXCHANGE_CORRELATION, "PBE0-1/3", XC_FAMILY_HYB_GGA, {&xc_ref_Cortona2012_086101, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_pbe0_13_init, NULL, NULL, NULL, NULL /* this is taken care by the generic routine */ }; static void hyb_gga_xc_hpbeint_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBEINT, XC_GGA_C_PBEINT}; static FLOAT funcs_coef[2] = {1.0 - 1.0/6.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 1.0/6.0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_hpbeint) = { XC_HYB_GGA_XC_HPBEINT, XC_EXCHANGE_CORRELATION, "hPBEint", XC_FAMILY_HYB_GGA, {&xc_ref_Fabiano2013_673, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_DEVELOPMENT, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hpbeint_init, NULL, NULL, NULL, NULL /* this is taken care by the generic routine */ }; libxc-3.0.0/src/mgga_x_mn12.c0000664000175000017500000002273612706113517012605 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_MN12_L 227 /* MN12-L functional from Minnesota */ #define XC_HYB_MGGA_X_MN12_SX 248 /* MN12-SX hybrid functional from Minnesota */ #define XC_MGGA_X_MN15_L 260 /* MN15-L functional from Minnesota */ #define XC_HYB_MGGA_X_MN15 268 /* MN15 functional from Minnesota */ /* the ordering is CC000 [ 0], CC001 [ 1], CC002 [ 2], CC003 [ 3], CC004 [ 4], CC005 [ 5] CC010 [ 6], CC011 [ 7], CC012 [ 8], CC013 [ 9], CC014 [10], CC020 [11], CC021 [12], CC022 [13], CC023 [14], CC030 [15], CC031 [16], CC032 [17], CC100 [18], CC101 [19], CC102 [20], CC103 [21], CC104 [22] CC110 [23], CC111 [24], CC112 [25], CC113 [26], CC120 [27], CC121 [28], CC122 [29], CC200 [30], CC201 [31], CC202 [32], CC203 [33], CC210 [34], CC211 [35], CC212 [36], CC300 [37], CC301 [38], CC302 [39] */ static const FLOAT CC_MN12_L[] = { 6.735981e-01, -2.270598e+00, -2.613712e+00, 3.993609e+00, 4.635575e+00, 1.250676e+00, 8.444920e-01, -1.301173e+01, -1.777730e+01, -4.627211e+00, 5.976605e+00, 1.142897e+00, -2.040226e+01, -2.382843e+01, 7.119109e+00, -2.335726e+01, -1.622633e+01, 1.482732e+01, 1.449285e+00, 1.020598e+01, 4.407450e+00, -2.008193e+01, -1.253561e+01, -5.435031e+00, 1.656736e+01, 2.000229e+01, -2.513105e+00, 9.658436e+00, -3.825281e+00, -2.500000e+01, -2.070080e+00, -9.951913e+00, 8.731211e-01, 2.210891e+01, 8.822633e+00, 2.499949e+01, 2.500000e+01, 6.851693e-01, -7.406948e-02, -6.788000e-01 }; static const FLOAT CC_MN12_SX[] = { 5.226556e-01, -2.681208e-01, -4.670705e+00, 3.067320e+00, 4.095370e+00, 2.653023e+00, 5.165969e-01, -2.035442e+01, -9.946472e+00, 2.938637e+00, 1.131100e+01, 4.752452e+00, -3.061331e+00, -2.523173e+01, 1.710903e+01, -2.357480e+01, -2.727754e+01, 1.603291e+01, 1.842503e+00, 1.927120e+00, 1.107987e+01, -1.182087e+01, -1.117768e+01, -5.821000e+00, 2.266545e+01, 8.246708e+00, -4.778364e+00, 5.329122e-01, -6.666755e+00, 1.671429e+00, -3.311409e+00, 3.415913e-01, -6.413076e+00, 1.038584e+01, 9.026277e+00, 1.929689e+01, 2.669232e+01, 1.517278e+00, -3.442503e+00, 1.100161e+00 }; static const FLOAT CC_MN15_L[] = { 0.670864162, -0.822003903, -1.022407046, 1.689460986, -0.00562032, -0.110293849, 0.972245178, -6.697641991, -4.322814495, -6.786641376, -5.687461462, 9.419643818, 11.83939406, 5.086951311, 4.302369948, -8.07344065, 2.429988978, 11.09485698, 1.247333909, 3.700485291, 0.867791614, -0.591190518, -0.295305435, -5.825759145, 2.537532196, 3.143390933, 2.939126332, 0.599342114, 2.241702738, 2.035713838, -1.525344043, -2.325875691, 1.141940663, -1.563165026, 7.882032871, 11.93400684, 9.852928303, 0.584030245, -0.720941131, -2.836037078 }; static const FLOAT CC_MN15[] = { 0.073852235, -0.839976156, -3.082660125, -1.02881285, -0.811697255, -0.063404387, 2.54805518, -5.031578906, 0.31702159, 2.981868205, -0.749503735, 0.231825661, 1.261961411, 1.665920815, 7.483304941, -2.544245723, 1.384720031, 6.902569885, 1.657399451, 2.98526709, 6.89391326, 2.489813993, 1.454724691, -5.054324071, 2.35273334, 1.299104132, 1.203168217, 0.121595877, 8.048348238, 21.91203659, -1.852335832, -3.4722735, -1.564591493, -2.29578769, 3.666482991, 10.87074639, 9.696691388, 0.630701064, -0.505825216, -3.562354535 }; static void hyb_mgga_x_mn12_sx_init(XC(func_type) *p) { p->cam_alpha = 0.00; p->cam_beta = 0.25; p->cam_omega = 0.11; } static void hyb_mgga_x_mn15_init(XC(func_type) *p) { p->cam_alpha = 0.44; p->cam_beta = 0.00; p->cam_omega = 0.00; } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { int is; const FLOAT *CC, sign[2] = {1.0, -1.0}, omega_x=2.5, gamma_x=0.004; FLOAT cnst_rs, opz, opz13, rss, x2; FLOAT vx, vx2, vx3, ux_d, ux, ux2, ux3, wx_d, wx, wx2, wx3, wx4, wx5; FLOAT pol1, pol2, pol3, pol4, pol5, pol6, pol7, pol8, pol9, pol10; FLOAT ex, FMN12; FLOAT drssdrs, drssdz, dvxdrss, duxdxs, dwxdts; FLOAT dpol1, dpol2, dpol3, dpol4, dpol5, dpol6, dpol7, dpol8, dpol9, dpol10; FLOAT dexdz, dexdrss, dFMN12dwx, dFMN12dux, dFMN12dvx; switch(pt->info->number) { case(XC_MGGA_X_MN12_L): CC = CC_MN12_L; break; case(XC_MGGA_X_MN15_L): CC = CC_MN15_L; break; case(XC_HYB_MGGA_X_MN15): CC = CC_MN15; break; case(XC_HYB_MGGA_X_MN12_SX): CC = CC_MN12_SX; break; default: fprintf(stderr, "Internal error in mgga_x_mn12\n"); exit(1); } cnst_rs = CBRT(4.0*M_PI/3.0); r->f = 0.0; if(r->order >= 1) r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = r->dfdts[0] = r->dfdts[1] = 0.0; /* now the spin-resolved part */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(opz < pt->info->min_zeta) continue; opz13 = CBRT(opz); rss = r->rs*M_CBRT2/opz13; x2 = r->xs[is]*r->xs[is]; vx = 1.0/(1.0 + (cnst_rs/omega_x)*rss); ux_d = 1.0/(1.0 + gamma_x*x2); ux = gamma_x*x2*ux_d; wx_d = 1.0/(K_FACTOR_C + r->ts[is]); wx = (K_FACTOR_C - r->ts[is])*wx_d; vx2 = vx*vx; vx3 = vx2*vx; ux2 = ux*ux; ux3 = ux2*ux; wx2 = wx*wx; wx3 = wx2*wx; wx4 = wx3*wx; wx5 = wx4*wx; pol1 = CC[ 0] + CC[ 1]*wx + CC[ 2]*wx2 + CC[ 3]*wx3 + CC[ 4]*wx4 + CC[ 5]*wx5; pol2 = CC[ 6] + CC[ 7]*wx + CC[ 8]*wx2 + CC[ 9]*wx3 + CC[10]*wx4; pol3 = CC[11] + CC[12]*wx + CC[13]*wx2 + CC[14]*wx3; pol4 = CC[15] + CC[16]*wx + CC[17]*wx2; pol5 = CC[18] + CC[19]*wx + CC[20]*wx2 + CC[21]*wx3 + CC[22]*wx4; pol6 = CC[23] + CC[24]*wx + CC[25]*wx2 + CC[26]*wx3; pol7 = CC[27] + CC[28]*wx + CC[29]*wx2; pol8 = CC[30] + CC[31]*wx + CC[32]*wx2 + CC[33]*wx3; pol9 = CC[34] + CC[35]*wx + CC[36]*wx2; pol10 = CC[37] + CC[38]*wx + CC[39]*wx2; FMN12 = pol1 + ux*pol2 + ux2*pol3 + ux3*pol4 + vx*pol5 + ux*vx*pol6 + ux2*vx*pol7 + vx2*pol8 + ux*vx2*pol9 + vx3*pol10; ex = -X_FACTOR_C*opz/(2.0*cnst_rs*rss); r->f += ex*FMN12; if(r->order < 1) continue; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*rss/(3.0*opz); dvxdrss = -(cnst_rs/omega_x)*vx*vx; duxdxs = 2.0*gamma_x*r->xs[is]*ux_d*ux_d; dwxdts = -2.0*K_FACTOR_C*wx_d*wx_d; dpol1 = CC[ 1] + 2.0*CC[ 2]*wx + 3.0*CC[ 3]*wx2 + 4.0*CC[ 4]*wx3 + 5.0*CC[ 5]*wx4; dpol2 = CC[ 7] + 2.0*CC[ 8]*wx + 3.0*CC[ 9]*wx2 + 4.0*CC[10]*wx3; dpol3 = CC[12] + 2.0*CC[13]*wx + 3.0*CC[14]*wx2; dpol4 = CC[16] + 2.0*CC[17]*wx; dpol5 = CC[19] + 2.0*CC[20]*wx + 3.0*CC[21]*wx2 + 4.0*CC[22]*wx3; dpol6 = CC[24] + 2.0*CC[25]*wx + 3.0*CC[26]*wx2; dpol7 = CC[28] + 2.0*CC[29]*wx; dpol8 = CC[31] + 2.0*CC[32]*wx + 3.0*CC[33]*wx2; dpol9 = CC[35] + 2.0*CC[36]*wx; dpol10 = CC[38] + 2.0*CC[39]*wx; dFMN12dwx = dpol1 + ux*dpol2 + ux2*dpol3 + ux3*dpol4 + vx*dpol5 + ux*vx*dpol6 + ux2*vx*dpol7 + vx2*dpol8 + ux*vx2*dpol9 + vx3*dpol10; dFMN12dux = pol2 + 2.0*ux*pol3 + 3.0*ux2*pol4 + vx*pol6 + 2.0*ux*vx*pol7 + vx2*pol9; dFMN12dvx = pol5 + ux*pol6 + ux2*pol7 + 2.0*vx*pol8 + 2.0*ux*vx*pol9 + 3.0*vx2*pol10; dexdrss = -ex/rss; dexdz = sign[is]*ex/opz; r->dfdrs += (dexdrss*FMN12 + ex*dFMN12dvx*dvxdrss)*drssdrs; r->dfdz += dexdz*FMN12 + (dexdrss*FMN12 + ex*dFMN12dvx*dvxdrss)*drssdz; r->dfdxs[is] = ex*dFMN12dux*duxdxs; r->dfdts[is] = ex*dFMN12dwx*dwxdts; } } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_x_mn12_l) = { XC_MGGA_X_MN12_L, XC_EXCHANGE, "Minnesota MN12-L functional", XC_FAMILY_MGGA, {&xc_ref_Peverati2012_13171, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_hyb_mgga_x_mn12_sx) = { XC_HYB_MGGA_X_MN12_SX, XC_EXCHANGE, "Minnesota MN12-SX hybrid functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Peverati2012_16187, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, hyb_mgga_x_mn12_sx_init, NULL, NULL, NULL, work_mgga_c }; const XC(func_info_type) XC(func_info_mgga_x_mn15_l) = { XC_MGGA_X_MN15_L, XC_EXCHANGE, "Minnesota MN15-L functional", XC_FAMILY_MGGA, {&xc_ref_Yu2016_1280, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_hyb_mgga_x_mn15) = { XC_HYB_MGGA_X_MN15, XC_EXCHANGE, "Minnesota MN15 hybrid functional", XC_FAMILY_HYB_MGGA, {&xc_ref_Yu2016, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, hyb_mgga_x_mn15_init, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/src/gga_k_dk.c0000664000175000017500000001302312706113517012221 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_DK 516 /* DePristo and Kress */ #define XC_GGA_K_PERDEW 517 /* Perdew */ #define XC_GGA_K_VSK 518 /* Vitos, Skriver, and Kollar */ #define XC_GGA_K_VJKS 519 /* Vitos, Johansson, Kollar, and Skriver */ #define XC_GGA_K_ERNZERHOF 520 /* Ernzerhof */ typedef struct{ FLOAT aa[5], bb[5]; } gga_k_dk_params; static void gga_k_dk_init(XC(func_type) *p) { int i; FLOAT ff, *aa, *bb; assert(p->params == NULL); p->params = malloc(sizeof(gga_k_dk_params)); /* shortcuts for a and b */ aa = ((gga_k_dk_params *) (p->params))->aa; bb = ((gga_k_dk_params *) (p->params))->bb; /* initialize parameters to zero */ for(i=0; i<5; i++){ aa[i] = 0.0; bb[i] = 0.0; } switch(p->info->number){ case XC_GGA_K_DK: ff = 5.0*X2S*X2S/27.0; /* = t2/t0 = 1.0/(72.0*K_FACTOR_C) */ bb[0] = 1.0; bb[1] = -0.05 *ff; bb[2] = 9.99802*(ff*ff); bb[3] = 2.96085*(ff*ff*ff); aa[0] = 1.0; aa[1] = 0.95 *ff; aa[2] = 14.28111*(ff*ff); aa[3] = -19.57962*(ff*ff*ff); aa[4] = 9.0*bb[3]*ff; break; case XC_GGA_K_PERDEW: ff = X2S*X2S; bb[0] = 1.0; bb[1] = 88.3960*ff; bb[2] = 16.3683*(ff*ff); aa[0] = 1.0; aa[1] = 88.2108*ff; break; case XC_GGA_K_VSK: ff = 5.0*X2S*X2S/27.0; /* = t2/t0 = 1.0/(72.0*K_FACTOR_C) */ bb[0] = 1.0; bb[1] = -0.05 *ff; bb[2] = 0.396 *(ff*ff); aa[0] = 1.0; aa[1] = 0.95 *ff; aa[3] = 9.0*bb[2]*ff; break; case XC_GGA_K_VJKS: ff = X2S*X2S; bb[0] = 1.0; bb[1] = 0.6511 *ff; bb[2] = 0.0431 *(ff*ff); aa[0] = 1.0; aa[1] = 0.8944 *ff; aa[3] = -bb[2] *ff; break; case XC_GGA_K_ERNZERHOF: ff = X2S*X2S; bb[0] = 135.0; bb[1] = 3.0*ff; aa[0] = 135.0; aa[1] = 28.0*ff; aa[2] = 5.0*(ff*ff); break; } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT xx2, xx4, num, denom, dnum, ddenom, d2num, d2denom; FLOAT *aa, *bb; assert(p->params != NULL); aa = ((gga_k_dk_params *) (p->params))->aa; bb = ((gga_k_dk_params *) (p->params))->bb; xx2 = x*x; xx4 = xx2*xx2; num = aa[0] + aa[1]*xx2 + aa[2]*xx4 + aa[3]*xx2*xx4 + aa[4]*xx4*xx4; denom = bb[0] + bb[1]*xx2 + bb[2]*xx4 + bb[3]*xx2*xx4 + bb[4]*xx4*xx4; *f = num/denom; if(order < 1) return; dnum = 2.0*aa[1]*x + 4.0*aa[2]*x*xx2 + 6.0*aa[3]*x*xx4 + 8.0*aa[4]*x*xx2*xx4; ddenom = 2.0*bb[1]*x + 4.0*bb[2]*x*xx2 + 6.0*bb[3]*x*xx4 + 8.0*bb[4]*x*xx2*xx4; *dfdx = (dnum*denom - num*ddenom)/(denom*denom); if(order < 2) return; d2num = 2.0*aa[1] + 4.0*3.0*aa[2]*xx2 + 6.0*5.0*aa[3]*xx4 + 8.0*7.0*aa[4]*xx2*xx4; d2denom = 2.0*bb[1] + 4.0*3.0*bb[2]*xx2 + 6.0*5.0*bb[3]*xx4 + 8.0*7.0*bb[4]*xx2*xx4; *d2fdx2 = ((d2num*denom - num*d2denom)*denom - 2.0*ddenom*(dnum*denom - ddenom*num))/(denom*denom*denom); } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_dk) = { XC_GGA_K_DK, XC_KINETIC, "DePristo and Kress", XC_FAMILY_GGA, {&xc_ref_DePristo1987_438, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_perdew) = { XC_GGA_K_PERDEW, XC_KINETIC, "Perdew", XC_FAMILY_GGA, {&xc_ref_Perdew1992_79, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_vsk) = { XC_GGA_K_VSK, XC_KINETIC, "Vitos, Skriver, and Kollar", XC_FAMILY_GGA, {&xc_ref_Vitos1998_12611, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_vjks) = { XC_GGA_K_VJKS, XC_KINETIC, "Vitos, Johansson, Kollar, and Skriver", XC_FAMILY_GGA, {&xc_ref_Vitos2000_052511, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k, NULL }; const XC(func_info_type) XC(func_info_gga_k_ernzerhof) = { XC_GGA_K_ERNZERHOF, XC_KINETIC, "Ernzerhof", XC_FAMILY_GGA, {&xc_ref_Ernzerhof2000_59, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k, NULL }; libxc-3.0.0/src/gga_x_2d_b88.c0000664000175000017500000000475612706113517012643 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_2D_B88 127 /* Becke 88 in 2D */ typedef struct{ FLOAT beta; } gga_x_2d_b88_params; static void gga_x_2d_b88_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_2d_b88_params)); /* value of beta in standard Becke 88 2D functional */ XC(gga_x_2d_b88_set_params)(p, 0.018641); } void XC(gga_x_2d_b88_set_params)(XC(func_type) *p, FLOAT beta) { gga_x_2d_b88_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_2d_b88_params *) (p->params); params->beta = beta; } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { FLOAT f1, f2, df1, df2, d2f1, d2f2; FLOAT beta, csi; assert(p->params != NULL); beta = ((gga_x_2d_b88_params *) (p->params))->beta; csi = 8.0; /* for harmonic potentials */ f1 = beta/X_FACTOR_2D_C*x*x; f2 = 1.0 + csi*beta*x*ASINH(x); *f = 1.0 + f1/f2; if(order < 1) return; df1 = 2.0*beta/X_FACTOR_2D_C*x; df2 = csi*beta*(ASINH(x) + x/SQRT(1.0 + x*x)); *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f1 = 2.0*beta/X_FACTOR_2D_C; d2f2 = csi*beta*(2.0 + x*x)/POW(1.0 + x*x, 3.0/2.0); *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_b88) = { XC_GGA_X_2D_B88, XC_EXCHANGE, "Becke 88 in 2D", XC_FAMILY_GGA, {&xc_ref_Vilhena2014, NULL, NULL, NULL, NULL}, XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_2d_b88_init, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_x_pbea.c0000664000175000017500000000353312706113517012554 00000000000000/* Copyright (C) 2008 Georg Madsen This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_PBEA 121 /* Madsen (PBE-like) */ /* PBEA: see PBE for more details */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2, FLOAT *d3fdx3) { static const FLOAT kappa = 0.8040; static const FLOAT mu = 0.00361218645365094697; /* hard-coded alpha*/ static const FLOAT alpha = 0.52; FLOAT f0, df0, d2f0; f0 = 1.0 + mu*x*x/(alpha*kappa); *f = 1.0 + kappa*(1.0 - POW(f0, -alpha)); if(order < 1) return; df0 = 2.0*mu*x/(alpha*kappa); *dfdx = alpha*kappa*df0*POW(f0, -(alpha + 1.0)); if(order < 2) return; d2f0 = 2.0*mu/(alpha*kappa); *d2fdx2 = alpha*kappa*POW(f0, -alpha - 1.0)* (d2f0 - (alpha + 1.0)*df0*df0/f0); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pbea) = { XC_GGA_X_PBEA, XC_EXCHANGE, "Madsen 07", XC_FAMILY_GGA, {&xc_ref_Madsen2007_195108, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x, NULL }; libxc-3.0.0/src/gga_xc_1w.c0000664000175000017500000000660412706113517012341 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_XLYP 166 /* XLYP functional */ #define XC_GGA_XC_PBE1W 173 /* Functionals fitted for water */ #define XC_GGA_XC_MPWLYP1W 174 /* Functionals fitted for water */ #define XC_GGA_XC_PBELYP1W 175 /* Functionals fitted for water */ static void gga_xc_xlyp_init(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_PW91, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.722 - 0.347, 0.722, 0.347, 1.0}; XC(mix_init)(p, 4, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_xlyp) = { XC_GGA_XC_XLYP, XC_EXCHANGE_CORRELATION, "XLYP", XC_FAMILY_GGA, {&xc_ref_Xu2004_2673, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_xlyp_init, NULL, NULL, NULL, NULL }; static void gga_xc_pbe1w_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_pbe1w) = { XC_GGA_XC_PBE1W, XC_EXCHANGE_CORRELATION, "PBE1W", XC_FAMILY_GGA, {&xc_ref_Dahlke2005_15677, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_pbe1w_init, NULL, NULL, NULL, NULL }; static void gga_xc_mpwlyp1w_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_MPW91, XC_GGA_C_LYP}; static FLOAT funcs_coef[3] = {1.0 - 88.0/100.0, 1.0, 88.0/100.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_mpwlyp1w) = { XC_GGA_XC_MPWLYP1W, XC_EXCHANGE_CORRELATION, "mPWLYP1w", XC_FAMILY_GGA, {&xc_ref_Dahlke2005_15677, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_mpwlyp1w_init, NULL, NULL, NULL, NULL }; static void gga_xc_pbelyp1w_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_PBE, XC_GGA_C_LYP}; static FLOAT funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_pbelyp1w) = { XC_GGA_XC_PBELYP1W, XC_EXCHANGE_CORRELATION, "PBELYP1W", XC_FAMILY_GGA, {&xc_ref_Dahlke2005_15677, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_pbelyp1w_init, NULL, NULL, NULL, NULL }; libxc-3.0.0/src/mgga_xc_zlp.c0000664000175000017500000000500012706113517012761 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_XC_ZLP 42 /* Zhao, Levy & Parr, Eq. (21) */ static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static FLOAT cc = 0.828432*RS_FACTOR, dd = 2.15509e-2*RS_FACTOR, kk = 2.047107e-3*RS_FACTOR; FLOAT cnst_253, tw, aux1, aux2, aux3, opz, omz, opz2, omz2, opz13, omz13, opz23, omz23; FLOAT dtwdz, dtwdxt, dtwdus0, dtwdus1, daux2, daux3; cnst_253 = 1.0/(2.0*M_CBRT2*M_CBRT2); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz2 = opz*opz; omz2 = omz*omz; opz13 = CBRT(opz); opz23 = opz13*opz13; omz13 = CBRT(omz); omz23 = omz13*omz13; tw = (r->xt*r->xt - cnst_253*(r->us[0]*opz*opz23 + r->us[1]*omz*omz23))/8.0; aux1 = -(cc + dd*tw); aux2 = LOG(1.0 + r->rs/kk); aux3 = (1.0 - kk*aux2/r->rs)/r->rs; r->f = aux1*aux3; if(r->order < 1) return; dtwdz = -cnst_253*(5.0/3.0)*(r->us[0]*opz23 - r->us[1]*omz23)/8.0; dtwdxt = r->xt/4.0; dtwdus0 = -cnst_253*opz*opz23/8.0; dtwdus1 = -cnst_253*omz*omz23/8.0; daux2 = 1.0/(r->rs + kk); daux3 = -(r->rs - 2.0*kk*aux2 + kk*r->rs*daux2)/(r->rs*r->rs*r->rs); r->dfdrs = aux1*daux3; r->dfdz = -dd*dtwdz*aux3; r->dfdxt = -dd*dtwdxt*aux3; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; r->dfdts[0] = 0.0; r->dfdts[1] = 0.0; r->dfdus[0] = -dd*dtwdus0*aux3; r->dfdus[1] = -dd*dtwdus1*aux3; if(r->order < 2) return; } #include "work_mgga_c.c" const XC(func_info_type) XC(func_info_mgga_xc_zlp) = { XC_MGGA_XC_ZLP, XC_EXCHANGE_CORRELATION, "Zhao, Levy & Parr, Eq. (21)", XC_FAMILY_MGGA, {&xc_ref_Zhao1993_918, NULL, NULL, NULL, NULL}, XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_c, }; libxc-3.0.0/test-driver0000755000175000017500000001104012706113751011731 00000000000000#! /bin/sh # test-driver - basic testsuite driver script. scriptversion=2013-07-13.22; # UTC # Copyright (C) 2011-2014 Free Software Foundation, Inc. # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2, or (at your option) # any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # This file is maintained in Automake, please report # bugs to or send patches to # . # Make unconditional expansion of undefined variables an error. This # helps a lot in preventing typo-related bugs. set -u usage_error () { echo "$0: $*" >&2 print_usage >&2 exit 2 } print_usage () { cat <$log_file 2>&1 estatus=$? if test $enable_hard_errors = no && test $estatus -eq 99; then tweaked_estatus=1 else tweaked_estatus=$estatus fi case $tweaked_estatus:$expect_failure in 0:yes) col=$red res=XPASS recheck=yes gcopy=yes;; 0:*) col=$grn res=PASS recheck=no gcopy=no;; 77:*) col=$blu res=SKIP recheck=no gcopy=yes;; 99:*) col=$mgn res=ERROR recheck=yes gcopy=yes;; *:yes) col=$lgn res=XFAIL recheck=no gcopy=yes;; *:*) col=$red res=FAIL recheck=yes gcopy=yes;; esac # Report the test outcome and exit status in the logs, so that one can # know whether the test passed or failed simply by looking at the '.log' # file, without the need of also peaking into the corresponding '.trs' # file (automake bug#11814). echo "$res $test_name (exit status: $estatus)" >>$log_file # Report outcome to console. echo "${col}${res}${std}: $test_name" # Register the test result, and other relevant metadata. echo ":test-result: $res" > $trs_file echo ":global-test-result: $res" >> $trs_file echo ":recheck: $recheck" >> $trs_file echo ":copy-in-global-log: $gcopy" >> $trs_file # Local Variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-time-zone: "UTC" # time-stamp-end: "; # UTC" # End: libxc-3.0.0/AUTHORS0000664000175000017500000000037312706113517010614 00000000000000The main developing authors of this program consists of * Miguel A. L. Marques (marques@tddft.org) * Micael Oliveira * Tobias Burnus Other contributors are: * Georg Madsen (XC_GGA_X_PBEA) * Xavier Andrade * David Strubbe * Susi Lehtola libxc-3.0.0/install-sh0000755000175000017500000003452312706113517011552 00000000000000#!/bin/sh # install - install a program, script, or datafile scriptversion=2013-12-25.23; # UTC # This originates from X11R5 (mit/util/scripts/install.sh), which was # later released in X11R6 (xc/config/util/install.sh) with the # following copyright and license. # # Copyright (C) 1994 X Consortium # # Permission is hereby granted, free of charge, to any person obtaining a copy # of this software and associated documentation files (the "Software"), to # deal in the Software without restriction, including without limitation the # rights to use, copy, modify, merge, publish, distribute, sublicense, and/or # sell copies of the Software, and to permit persons to whom the Software is # furnished to do so, subject to the following conditions: # # The above copyright notice and this permission notice shall be included in # all copies or substantial portions of the Software. # # THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR # IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, # FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE # X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN # AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- # TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # # Except as contained in this notice, the name of the X Consortium shall not # be used in advertising or otherwise to promote the sale, use or other deal- # ings in this Software without prior written authorization from the X Consor- # tium. # # # FSF changes to this file are in the public domain. # # Calling this script install-sh is preferred over install.sh, to prevent # 'make' implicit rules from creating a file called install from it # when there is no Makefile. # # This script is compatible with the BSD install script, but was written # from scratch. tab=' ' nl=' ' IFS=" $tab$nl" # Set DOITPROG to "echo" to test this script. doit=${DOITPROG-} doit_exec=${doit:-exec} # Put in absolute file names if you don't have them in your path; # or use environment vars. chgrpprog=${CHGRPPROG-chgrp} chmodprog=${CHMODPROG-chmod} chownprog=${CHOWNPROG-chown} cmpprog=${CMPPROG-cmp} cpprog=${CPPROG-cp} mkdirprog=${MKDIRPROG-mkdir} mvprog=${MVPROG-mv} rmprog=${RMPROG-rm} stripprog=${STRIPPROG-strip} posix_mkdir= # Desired mode of installed file. mode=0755 chgrpcmd= chmodcmd=$chmodprog chowncmd= mvcmd=$mvprog rmcmd="$rmprog -f" stripcmd= src= dst= dir_arg= dst_arg= copy_on_change=false is_target_a_directory=possibly usage="\ Usage: $0 [OPTION]... [-T] SRCFILE DSTFILE or: $0 [OPTION]... SRCFILES... DIRECTORY or: $0 [OPTION]... -t DIRECTORY SRCFILES... or: $0 [OPTION]... -d DIRECTORIES... In the 1st form, copy SRCFILE to DSTFILE. In the 2nd and 3rd, copy all SRCFILES to DIRECTORY. In the 4th, create DIRECTORIES. Options: --help display this help and exit. --version display version info and exit. -c (ignored) -C install only if different (preserve the last data modification time) -d create directories instead of installing files. -g GROUP $chgrpprog installed files to GROUP. -m MODE $chmodprog installed files to MODE. -o USER $chownprog installed files to USER. -s $stripprog installed files. -t DIRECTORY install into DIRECTORY. -T report an error if DSTFILE is a directory. Environment variables override the default commands: CHGRPPROG CHMODPROG CHOWNPROG CMPPROG CPPROG MKDIRPROG MVPROG RMPROG STRIPPROG " while test $# -ne 0; do case $1 in -c) ;; -C) copy_on_change=true;; -d) dir_arg=true;; -g) chgrpcmd="$chgrpprog $2" shift;; --help) echo "$usage"; exit $?;; -m) mode=$2 case $mode in *' '* | *"$tab"* | *"$nl"* | *'*'* | *'?'* | *'['*) echo "$0: invalid mode: $mode" >&2 exit 1;; esac shift;; -o) chowncmd="$chownprog $2" shift;; -s) stripcmd=$stripprog;; -t) is_target_a_directory=always dst_arg=$2 # Protect names problematic for 'test' and other utilities. case $dst_arg in -* | [=\(\)!]) dst_arg=./$dst_arg;; esac shift;; -T) is_target_a_directory=never;; --version) echo "$0 $scriptversion"; exit $?;; --) shift break;; -*) echo "$0: invalid option: $1" >&2 exit 1;; *) break;; esac shift done # We allow the use of options -d and -T together, by making -d # take the precedence; this is for compatibility with GNU install. if test -n "$dir_arg"; then if test -n "$dst_arg"; then echo "$0: target directory not allowed when installing a directory." >&2 exit 1 fi fi if test $# -ne 0 && test -z "$dir_arg$dst_arg"; then # When -d is used, all remaining arguments are directories to create. # When -t is used, the destination is already specified. # Otherwise, the last argument is the destination. 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Create the # directory the slow way, step by step, checking for races as we go. case $dstdir in /*) prefix='/';; [-=\(\)!]*) prefix='./';; *) prefix='';; esac oIFS=$IFS IFS=/ set -f set fnord $dstdir shift set +f IFS=$oIFS prefixes= for d do test X"$d" = X && continue prefix=$prefix$d if test -d "$prefix"; then prefixes= else if $posix_mkdir; then (umask=$mkdir_umask && $doit_exec $mkdirprog $mkdir_mode -p -- "$dstdir") && break # Don't fail if two instances are running concurrently. test -d "$prefix" || exit 1 else case $prefix in *\'*) qprefix=`echo "$prefix" | sed "s/'/'\\\\\\\\''/g"`;; *) qprefix=$prefix;; esac prefixes="$prefixes '$qprefix'" fi fi prefix=$prefix/ done if test -n "$prefixes"; then # Don't fail if two instances are running concurrently. (umask $mkdir_umask && eval "\$doit_exec \$mkdirprog $prefixes") || test -d "$dstdir" || exit 1 obsolete_mkdir_used=true fi fi fi if test -n "$dir_arg"; then { test -z "$chowncmd" || $doit $chowncmd "$dst"; } && { test -z "$chgrpcmd" || $doit $chgrpcmd "$dst"; } && { test "$obsolete_mkdir_used$chowncmd$chgrpcmd" = false || test -z "$chmodcmd" || $doit $chmodcmd $mode "$dst"; } || exit 1 else # Make a couple of temp file names in the proper directory. dsttmp=$dstdir/_inst.$$_ rmtmp=$dstdir/_rm.$$_ # Trap to clean up those temp files at exit. trap 'ret=$?; rm -f "$dsttmp" "$rmtmp" && exit $ret' 0 # Copy the file name to the temp name. (umask $cp_umask && $doit_exec $cpprog "$src" "$dsttmp") && # and set any options; do chmod last to preserve setuid bits. # # If any of these fail, we abort the whole thing. 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See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program; if not, see . # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that # program. This Exception is an additional permission under section 7 # of the GNU General Public License, version 3 ("GPLv3"). # Please send patches to . # # Configuration subroutine to validate and canonicalize a configuration type. # Supply the specified configuration type as an argument. # If it is invalid, we print an error message on stderr and exit with code 1. # Otherwise, we print the canonical config type on stdout and succeed. # You can get the latest version of this script from: # http://git.savannah.gnu.org/gitweb/?p=config.git;a=blob_plain;f=config.sub;hb=HEAD # This file is supposed to be the same for all GNU packages # and recognize all the CPU types, system types and aliases # that are meaningful with *any* GNU software. # Each package is responsible for reporting which valid configurations # it does not support. The user should be able to distinguish # a failure to support a valid configuration from a meaningless # configuration. # The goal of this file is to map all the various variations of a given # machine specification into a single specification in the form: # CPU_TYPE-MANUFACTURER-OPERATING_SYSTEM # or in some cases, the newer four-part form: # CPU_TYPE-MANUFACTURER-KERNEL-OPERATING_SYSTEM # It is wrong to echo any other type of specification. me=`echo "$0" | sed -e 's,.*/,,'` usage="\ Usage: $0 [OPTION] CPU-MFR-OPSYS $0 [OPTION] ALIAS Canonicalize a configuration name. Operation modes: -h, --help print this help, then exit -t, --time-stamp print date of last modification, then exit -v, --version print version number, then exit Report bugs and patches to ." version="\ GNU config.sub ($timestamp) Copyright 1992-2015 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE." help=" Try \`$me --help' for more information." # Parse command line while test $# -gt 0 ; do case $1 in --time-stamp | --time* | -t ) echo "$timestamp" ; exit ;; --version | -v ) echo "$version" ; exit ;; --help | --h* | -h ) echo "$usage"; exit ;; -- ) # Stop option processing shift; break ;; - ) # Use stdin as input. break ;; -* ) echo "$me: invalid option $1$help" exit 1 ;; *local*) # First pass through any local machine types. echo $1 exit ;; * ) break ;; esac done case $# in 0) echo "$me: missing argument$help" >&2 exit 1;; 1) ;; *) echo "$me: too many arguments$help" >&2 exit 1;; esac # Separate what the user gave into CPU-COMPANY and OS or KERNEL-OS (if any). # Here we must recognize all the valid KERNEL-OS combinations. maybe_os=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\2/'` case $maybe_os in nto-qnx* | linux-gnu* | linux-android* | linux-dietlibc | linux-newlib* | \ linux-musl* | linux-uclibc* | uclinux-uclibc* | uclinux-gnu* | kfreebsd*-gnu* | \ knetbsd*-gnu* | netbsd*-gnu* | \ kopensolaris*-gnu* | \ storm-chaos* | os2-emx* | rtmk-nova*) os=-$maybe_os basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'` ;; android-linux) os=-linux-android basic_machine=`echo $1 | sed 's/^\(.*\)-\([^-]*-[^-]*\)$/\1/'`-unknown ;; *) basic_machine=`echo $1 | sed 's/-[^-]*$//'` if [ $basic_machine != $1 ] then os=`echo $1 | sed 's/.*-/-/'` else os=; fi ;; esac ### Let's recognize common machines as not being operating systems so ### that things like config.sub decstation-3100 work. We also ### recognize some manufacturers as not being operating systems, so we ### can provide default operating systems below. case $os in -sun*os*) # Prevent following clause from handling this invalid input. ;; -dec* | -mips* | -sequent* | -encore* | -pc532* | -sgi* | -sony* | \ -att* | -7300* | -3300* | -delta* | -motorola* | -sun[234]* | \ -unicom* | -ibm* | -next | -hp | -isi* | -apollo | -altos* | \ -convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\ -c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \ -harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \ -apple | -axis | -knuth | -cray | -microblaze*) os= basic_machine=$1 ;; -bluegene*) os=-cnk ;; -sim | -cisco | -oki | -wec | -winbond) os= basic_machine=$1 ;; -scout) ;; -wrs) os=-vxworks basic_machine=$1 ;; -chorusos*) os=-chorusos basic_machine=$1 ;; -chorusrdb) os=-chorusrdb basic_machine=$1 ;; -hiux*) os=-hiuxwe2 ;; -sco6) os=-sco5v6 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5) os=-sco3.2v5 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -lynx*178) os=-lynxos178 ;; -lynx*5) os=-lynxos5 ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'` ;; -windowsnt*) os=`echo $os | sed -e 's/windowsnt/winnt/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | aarch64 | aarch64_be \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arceb \ | arm | arm[bl]e | arme[lb] | armv[2-8] | armv[3-8][lb] | armv7[arm] \ | avr | avr32 \ | be32 | be64 \ | bfin \ | c4x | c8051 | clipper \ | d10v | d30v | dlx | dsp16xx \ | epiphany \ | fido | fr30 | frv | ft32 \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | hexagon \ | i370 | i860 | i960 | ia64 \ | ip2k | iq2000 \ | k1om \ | le32 | le64 \ | lm32 \ | m32c | m32r | m32rle | m68000 | m68k | m88k \ | maxq | mb | microblaze | microblazeel | mcore | mep | metag \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64octeon | mips64octeonel \ | mips64orion | mips64orionel \ | mips64r5900 | mips64r5900el \ | mips64vr | mips64vrel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa32r6 | mipsisa32r6el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64r6 | mipsisa64r6el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipsr5900 | mipsr5900el \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | moxie \ | mt \ | msp430 \ | nds32 | nds32le | nds32be \ | nios | nios2 | nios2eb | nios2el \ | ns16k | ns32k \ | open8 | or1k | or1knd | or32 \ | pdp10 | pdp11 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle \ | pyramid \ | riscv32 | riscv64 \ | rl78 | rx \ | score \ | sh | sh[1234] | sh[24]a | sh[24]aeb | sh[23]e | sh[34]eb | sheb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b | sparcv9v \ | spu \ | tahoe | tic4x | tic54x | tic55x | tic6x | tic80 | tron \ | ubicom32 \ | v850 | v850e | v850e1 | v850e2 | v850es | v850e2v3 \ | visium \ | we32k \ | x86 | xc16x | xstormy16 | xtensa \ | z8k | z80) basic_machine=$basic_machine-unknown ;; c54x) basic_machine=tic54x-unknown ;; c55x) basic_machine=tic55x-unknown ;; c6x) basic_machine=tic6x-unknown ;; leon|leon[3-9]) basic_machine=sparc-$basic_machine ;; m6811 | m68hc11 | m6812 | m68hc12 | m68hcs12x | nvptx | picochip) basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k) ;; ms1) basic_machine=mt-unknown ;; strongarm | thumb | xscale) basic_machine=arm-unknown ;; xgate) basic_machine=$basic_machine-unknown os=-none ;; xscaleeb) basic_machine=armeb-unknown ;; xscaleel) basic_machine=armel-unknown ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | aarch64-* | aarch64_be-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* | arceb-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* | avr32-* \ | be32-* | be64-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* \ | c8051-* | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | elxsi-* \ | f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | hexagon-* \ | i*86-* | i860-* | i960-* | ia64-* \ | ip2k-* | iq2000-* \ | k1om-* \ | le32-* | le64-* \ | lm32-* \ | m32c-* | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* | metag-* \ | microblaze-* | microblazeel-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64octeon-* | mips64octeonel-* \ | mips64orion-* | mips64orionel-* \ | mips64r5900-* | mips64r5900el-* \ | mips64vr-* | mips64vrel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa32r6-* | mipsisa32r6el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64r6-* | mipsisa64r6el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipsr5900-* | mipsr5900el-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | nds32-* | nds32le-* | nds32be-* \ | nios-* | nios2-* | nios2eb-* | nios2el-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | open8-* \ | or1k*-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* \ | pyramid-* \ | rl78-* | romp-* | rs6000-* | rx-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[24]aeb-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | sv1-* | sx?-* \ | tahoe-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* \ | tile*-* \ | tron-* \ | ubicom32-* \ | v850-* | v850e-* | v850e1-* | v850es-* | v850e2-* | v850e2v3-* \ | vax-* \ | visium-* \ | we32k-* \ | x86-* | x86_64-* | xc16x-* | xps100-* \ | xstormy16-* | xtensa*-* \ | ymp-* \ | z8k-* | z80-*) ;; # Recognize the basic CPU types without company name, with glob match. xtensa*) basic_machine=$basic_machine-unknown ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-unknown os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aros) basic_machine=i386-pc os=-aros ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; blackfin) basic_machine=bfin-unknown os=-linux ;; blackfin-*) basic_machine=bfin-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; bluegene*) basic_machine=powerpc-ibm os=-cnk ;; c54x-*) basic_machine=tic54x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c55x-*) basic_machine=tic55x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c6x-*) basic_machine=tic6x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c90) basic_machine=c90-cray os=-unicos ;; cegcc) basic_machine=arm-unknown os=-cegcc ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; craynv) basic_machine=craynv-cray os=-unicosmp ;; cr16 | cr16-*) basic_machine=cr16-unknown os=-elf ;; crds | unos) basic_machine=m68k-crds ;; crisv32 | crisv32-* | etraxfs*) basic_machine=crisv32-axis ;; cris | cris-* | etrax*) basic_machine=cris-axis ;; crx) basic_machine=crx-unknown os=-elf ;; da30 | da30-*) basic_machine=m68k-da30 ;; decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn) basic_machine=mips-dec ;; decsystem10* | dec10*) basic_machine=pdp10-dec os=-tops10 ;; decsystem20* | dec20*) basic_machine=pdp10-dec os=-tops20 ;; delta | 3300 | motorola-3300 | motorola-delta \ | 3300-motorola | delta-motorola) basic_machine=m68k-motorola ;; delta88) basic_machine=m88k-motorola os=-sysv3 ;; dicos) basic_machine=i686-pc os=-dicos ;; djgpp) basic_machine=i586-pc os=-msdosdjgpp ;; dpx20 | dpx20-*) basic_machine=rs6000-bull os=-bosx ;; dpx2* | dpx2*-bull) basic_machine=m68k-bull os=-sysv3 ;; ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; es1800 | OSE68k | ose68k | ose | OSE) basic_machine=m68k-ericsson os=-ose ;; fx2800) basic_machine=i860-alliant ;; genix) basic_machine=ns32k-ns ;; gmicro) basic_machine=tron-gmicro os=-sysv ;; go32) basic_machine=i386-pc os=-go32 ;; h3050r* | hiux*) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; h8300hms) basic_machine=h8300-hitachi os=-hms ;; h8300xray) basic_machine=h8300-hitachi os=-xray ;; h8500hms) basic_machine=h8500-hitachi os=-hms ;; harris) basic_machine=m88k-harris os=-sysv3 ;; hp300-*) basic_machine=m68k-hp ;; hp300bsd) basic_machine=m68k-hp os=-bsd ;; hp300hpux) basic_machine=m68k-hp os=-hpux ;; hp3k9[0-9][0-9] | hp9[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k2[0-9][0-9] | hp9k31[0-9]) basic_machine=m68000-hp ;; hp9k3[2-9][0-9]) basic_machine=m68k-hp ;; hp9k6[0-9][0-9] | hp6[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k7[0-79][0-9] | hp7[0-79][0-9]) basic_machine=hppa1.1-hp ;; hp9k78[0-9] | hp78[0-9]) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[67]1 | hp8[67]1 | hp9k80[24] | hp80[24] | hp9k8[78]9 | hp8[78]9 | hp9k893 | hp893) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; 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Vaughan, 2004 # Copyright (C) 2004-2015 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # As a special exception to the GNU General Public License, if you distribute # this file as part of a program or library that is built using GNU Libtool, # you may include this file under the same distribution terms that you use # for the rest of that program. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNES FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # Please report bugs or propose patches to gary@gnu.org. ## ------ ## ## Usage. ## ## ------ ## # Evaluate this file near the top of your script to gain access to # the functions and variables defined here: # # . `echo "$0" | ${SED-sed} 's|[^/]*$||'`/build-aux/funclib.sh # # If you need to override any of the default environment variable # settings, do that before evaluating this file. ## -------------------- ## ## Shell normalisation. ## ## -------------------- ## # Some shells need a little help to be as Bourne compatible as possible. # Before doing anything else, make sure all that help has been provided! DUALCASE=1; export DUALCASE # for MKS sh if test -n "${ZSH_VERSION+set}" && (emulate sh) >/dev/null 2>&1; then : emulate sh NULLCMD=: # Pre-4.2 versions of Zsh do word splitting on ${1+"$@"}, which # is contrary to our usage. Disable this feature. alias -g '${1+"$@"}'='"$@"' setopt NO_GLOB_SUBST else case `(set -o) 2>/dev/null` in *posix*) set -o posix ;; esac fi # NLS nuisances: We save the old values in case they are required later. _G_user_locale= _G_safe_locale= for _G_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test set = \"\${$_G_var+set}\"; then save_$_G_var=\$$_G_var $_G_var=C export $_G_var _G_user_locale=\"$_G_var=\\\$save_\$_G_var; \$_G_user_locale\" _G_safe_locale=\"$_G_var=C; \$_G_safe_locale\" fi" done # CDPATH. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH # Make sure IFS has a sensible default sp=' ' nl=' ' IFS="$sp $nl" # There are apparently some retarded systems that use ';' as a PATH separator! if test "${PATH_SEPARATOR+set}" != set; then PATH_SEPARATOR=: (PATH='/bin;/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 && { (PATH='/bin:/bin'; FPATH=$PATH; sh -c :) >/dev/null 2>&1 || PATH_SEPARATOR=';' } fi ## ------------------------- ## ## Locate command utilities. ## ## ------------------------- ## # func_executable_p FILE # ---------------------- # Check that FILE is an executable regular file. func_executable_p () { test -f "$1" && test -x "$1" } # func_path_progs PROGS_LIST CHECK_FUNC [PATH] # -------------------------------------------- # Search for either a program that responds to --version with output # containing "GNU", or else returned by CHECK_FUNC otherwise, by # trying all the directories in PATH with each of the elements of # PROGS_LIST. # # CHECK_FUNC should accept the path to a candidate program, and # set $func_check_prog_result if it truncates its output less than # $_G_path_prog_max characters. func_path_progs () { _G_progs_list=$1 _G_check_func=$2 _G_PATH=${3-"$PATH"} _G_path_prog_max=0 _G_path_prog_found=false _G_save_IFS=$IFS; IFS=${PATH_SEPARATOR-:} for _G_dir in $_G_PATH; do IFS=$_G_save_IFS test -z "$_G_dir" && _G_dir=. for _G_prog_name in $_G_progs_list; do for _exeext in '' .EXE; do _G_path_prog=$_G_dir/$_G_prog_name$_exeext func_executable_p "$_G_path_prog" || continue case `"$_G_path_prog" --version 2>&1` in *GNU*) func_path_progs_result=$_G_path_prog _G_path_prog_found=: ;; *) $_G_check_func $_G_path_prog func_path_progs_result=$func_check_prog_result ;; esac $_G_path_prog_found && break 3 done done done IFS=$_G_save_IFS test -z "$func_path_progs_result" && { echo "no acceptable sed could be found in \$PATH" >&2 exit 1 } } # We want to be able to use the functions in this file before configure # has figured out where the best binaries are kept, which means we have # to search for them ourselves - except when the results are already set # where we skip the searches. # Unless the user overrides by setting SED, search the path for either GNU # sed, or the sed that truncates its output the least. test -z "$SED" && { _G_sed_script=s/aaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaaa/bbbbbbbbbbbbbbbbbbbbbbbbbbbbbbbbb/ for _G_i in 1 2 3 4 5 6 7; do _G_sed_script=$_G_sed_script$nl$_G_sed_script done echo "$_G_sed_script" 2>/dev/null | sed 99q >conftest.sed _G_sed_script= func_check_prog_sed () { _G_path_prog=$1 _G_count=0 printf 0123456789 >conftest.in while : do cat conftest.in conftest.in >conftest.tmp mv conftest.tmp conftest.in cp conftest.in conftest.nl echo '' >> conftest.nl "$_G_path_prog" -f conftest.sed conftest.out 2>/dev/null || break diff conftest.out conftest.nl >/dev/null 2>&1 || break _G_count=`expr $_G_count + 1` if test "$_G_count" -gt "$_G_path_prog_max"; then # Best one so far, save it but keep looking for a better one func_check_prog_result=$_G_path_prog _G_path_prog_max=$_G_count fi # 10*(2^10) chars as input seems more than enough test 10 -lt "$_G_count" && break done rm -f conftest.in conftest.tmp conftest.nl conftest.out } func_path_progs "sed gsed" func_check_prog_sed $PATH:/usr/xpg4/bin rm -f conftest.sed SED=$func_path_progs_result } # Unless the user overrides by setting GREP, search the path for either GNU # grep, or the grep that truncates its output the least. test -z "$GREP" && { func_check_prog_grep () { _G_path_prog=$1 _G_count=0 _G_path_prog_max=0 printf 0123456789 >conftest.in while : do cat conftest.in conftest.in >conftest.tmp mv conftest.tmp conftest.in cp conftest.in conftest.nl echo 'GREP' >> conftest.nl "$_G_path_prog" -e 'GREP$' -e '-(cannot match)-' conftest.out 2>/dev/null || break diff conftest.out conftest.nl >/dev/null 2>&1 || break _G_count=`expr $_G_count + 1` if test "$_G_count" -gt "$_G_path_prog_max"; then # Best one so far, save it but keep looking for a better one func_check_prog_result=$_G_path_prog _G_path_prog_max=$_G_count fi # 10*(2^10) chars as input seems more than enough test 10 -lt "$_G_count" && break done rm -f conftest.in conftest.tmp conftest.nl conftest.out } func_path_progs "grep ggrep" func_check_prog_grep $PATH:/usr/xpg4/bin GREP=$func_path_progs_result } ## ------------------------------- ## ## User overridable command paths. ## ## ------------------------------- ## # All uppercase variable names are used for environment variables. These # variables can be overridden by the user before calling a script that # uses them if a suitable command of that name is not already available # in the command search PATH. : ${CP="cp -f"} : ${ECHO="printf %s\n"} : ${EGREP="$GREP -E"} : ${FGREP="$GREP -F"} : ${LN_S="ln -s"} : ${MAKE="make"} : ${MKDIR="mkdir"} : ${MV="mv -f"} : ${RM="rm -f"} : ${SHELL="${CONFIG_SHELL-/bin/sh}"} ## -------------------- ## ## Useful sed snippets. ## ## -------------------- ## sed_dirname='s|/[^/]*$||' sed_basename='s|^.*/||' # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='s|\([`"$\\]\)|\\\1|g' # Same as above, but do not quote variable references. sed_double_quote_subst='s/\(["`\\]\)/\\\1/g' # Sed substitution that turns a string into a regex matching for the # string literally. sed_make_literal_regex='s|[].[^$\\*\/]|\\&|g' # Sed substitution that converts a w32 file name or path # that contains forward slashes, into one that contains # (escaped) backslashes. A very naive implementation. sed_naive_backslashify='s|\\\\*|\\|g;s|/|\\|g;s|\\|\\\\|g' # Re-'\' parameter expansions in output of sed_double_quote_subst that # were '\'-ed in input to the same. If an odd number of '\' preceded a # '$' in input to sed_double_quote_subst, that '$' was protected from # expansion. Since each input '\' is now two '\'s, look for any number # of runs of four '\'s followed by two '\'s and then a '$'. '\' that '$'. _G_bs='\\' _G_bs2='\\\\' _G_bs4='\\\\\\\\' _G_dollar='\$' sed_double_backslash="\ s/$_G_bs4/&\\ /g s/^$_G_bs2$_G_dollar/$_G_bs&/ s/\\([^$_G_bs]\\)$_G_bs2$_G_dollar/\\1$_G_bs2$_G_bs$_G_dollar/g s/\n//g" ## ----------------- ## ## Global variables. ## ## ----------------- ## # Except for the global variables explicitly listed below, the following # functions in the '^func_' namespace, and the '^require_' namespace # variables initialised in the 'Resource management' section, sourcing # this file will not pollute your global namespace with anything # else. There's no portable way to scope variables in Bourne shell # though, so actually running these functions will sometimes place # results into a variable named after the function, and often use # temporary variables in the '^_G_' namespace. If you are careful to # avoid using those namespaces casually in your sourcing script, things # should continue to work as you expect. And, of course, you can freely # overwrite any of the functions or variables defined here before # calling anything to customize them. EXIT_SUCCESS=0 EXIT_FAILURE=1 EXIT_MISMATCH=63 # $? = 63 is used to indicate version mismatch to missing. EXIT_SKIP=77 # $? = 77 is used to indicate a skipped test to automake. # Allow overriding, eg assuming that you follow the convention of # putting '$debug_cmd' at the start of all your functions, you can get # bash to show function call trace with: # # debug_cmd='eval echo "${FUNCNAME[0]} $*" >&2' bash your-script-name debug_cmd=${debug_cmd-":"} exit_cmd=: # By convention, finish your script with: # # exit $exit_status # # so that you can set exit_status to non-zero if you want to indicate # something went wrong during execution without actually bailing out at # the point of failure. exit_status=$EXIT_SUCCESS # Work around backward compatibility issue on IRIX 6.5. On IRIX 6.4+, sh # is ksh but when the shell is invoked as "sh" and the current value of # the _XPG environment variable is not equal to 1 (one), the special # positional parameter $0, within a function call, is the name of the # function. progpath=$0 # The name of this program. progname=`$ECHO "$progpath" |$SED "$sed_basename"` # Make sure we have an absolute progpath for reexecution: case $progpath in [\\/]*|[A-Za-z]:\\*) ;; *[\\/]*) progdir=`$ECHO "$progpath" |$SED "$sed_dirname"` progdir=`cd "$progdir" && pwd` progpath=$progdir/$progname ;; *) _G_IFS=$IFS IFS=${PATH_SEPARATOR-:} for progdir in $PATH; do IFS=$_G_IFS test -x "$progdir/$progname" && break done IFS=$_G_IFS test -n "$progdir" || progdir=`pwd` progpath=$progdir/$progname ;; esac ## ----------------- ## ## Standard options. ## ## ----------------- ## # The following options affect the operation of the functions defined # below, and should be set appropriately depending on run-time para- # meters passed on the command line. opt_dry_run=false opt_quiet=false opt_verbose=false # Categories 'all' and 'none' are always available. Append any others # you will pass as the first argument to func_warning from your own # code. warning_categories= # By default, display warnings according to 'opt_warning_types'. Set # 'warning_func' to ':' to elide all warnings, or func_fatal_error to # treat the next displayed warning as a fatal error. warning_func=func_warn_and_continue # Set to 'all' to display all warnings, 'none' to suppress all # warnings, or a space delimited list of some subset of # 'warning_categories' to display only the listed warnings. opt_warning_types=all ## -------------------- ## ## Resource management. ## ## -------------------- ## # This section contains definitions for functions that each ensure a # particular resource (a file, or a non-empty configuration variable for # example) is available, and if appropriate to extract default values # from pertinent package files. Call them using their associated # 'require_*' variable to ensure that they are executed, at most, once. # # It's entirely deliberate that calling these functions can set # variables that don't obey the namespace limitations obeyed by the rest # of this file, in order that that they be as useful as possible to # callers. # require_term_colors # ------------------- # Allow display of bold text on terminals that support it. require_term_colors=func_require_term_colors func_require_term_colors () { $debug_cmd test -t 1 && { # COLORTERM and USE_ANSI_COLORS environment variables take # precedence, because most terminfo databases neglect to describe # whether color sequences are supported. test -n "${COLORTERM+set}" && : ${USE_ANSI_COLORS="1"} if test 1 = "$USE_ANSI_COLORS"; then # Standard ANSI escape sequences tc_reset='' tc_bold=''; tc_standout='' tc_red=''; tc_green='' tc_blue=''; tc_cyan='' else # Otherwise trust the terminfo database after all. test -n "`tput sgr0 2>/dev/null`" && { tc_reset=`tput sgr0` test -n "`tput bold 2>/dev/null`" && tc_bold=`tput bold` tc_standout=$tc_bold test -n "`tput smso 2>/dev/null`" && tc_standout=`tput smso` test -n "`tput setaf 1 2>/dev/null`" && tc_red=`tput setaf 1` test -n "`tput setaf 2 2>/dev/null`" && tc_green=`tput setaf 2` test -n "`tput setaf 4 2>/dev/null`" && tc_blue=`tput setaf 4` test -n "`tput setaf 5 2>/dev/null`" && tc_cyan=`tput setaf 5` } fi } require_term_colors=: } ## ----------------- ## ## Function library. ## ## ----------------- ## # This section contains a variety of useful functions to call in your # scripts. Take note of the portable wrappers for features provided by # some modern shells, which will fall back to slower equivalents on # less featureful shells. # func_append VAR VALUE # --------------------- # Append VALUE onto the existing contents of VAR. # We should try to minimise forks, especially on Windows where they are # unreasonably slow, so skip the feature probes when bash or zsh are # being used: if test set = "${BASH_VERSION+set}${ZSH_VERSION+set}"; then : ${_G_HAVE_ARITH_OP="yes"} : ${_G_HAVE_XSI_OPS="yes"} # The += operator was introduced in bash 3.1 case $BASH_VERSION in [12].* | 3.0 | 3.0*) ;; *) : ${_G_HAVE_PLUSEQ_OP="yes"} ;; esac fi # _G_HAVE_PLUSEQ_OP # Can be empty, in which case the shell is probed, "yes" if += is # useable or anything else if it does not work. test -z "$_G_HAVE_PLUSEQ_OP" \ && (eval 'x=a; x+=" b"; test "a b" = "$x"') 2>/dev/null \ && _G_HAVE_PLUSEQ_OP=yes if test yes = "$_G_HAVE_PLUSEQ_OP" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_append () { $debug_cmd eval "$1+=\$2" }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_append () { $debug_cmd eval "$1=\$$1\$2" } fi # func_append_quoted VAR VALUE # ---------------------------- # Quote VALUE and append to the end of shell variable VAR, separated # by a space. if test yes = "$_G_HAVE_PLUSEQ_OP"; then eval 'func_append_quoted () { $debug_cmd func_quote_for_eval "$2" eval "$1+=\\ \$func_quote_for_eval_result" }' else func_append_quoted () { $debug_cmd func_quote_for_eval "$2" eval "$1=\$$1\\ \$func_quote_for_eval_result" } fi # func_append_uniq VAR VALUE # -------------------------- # Append unique VALUE onto the existing contents of VAR, assuming # entries are delimited by the first character of VALUE. For example: # # func_append_uniq options " --another-option option-argument" # # will only append to $options if " --another-option option-argument " # is not already present somewhere in $options already (note spaces at # each end implied by leading space in second argument). func_append_uniq () { $debug_cmd eval _G_current_value='`$ECHO $'$1'`' _G_delim=`expr "$2" : '\(.\)'` case $_G_delim$_G_current_value$_G_delim in *"$2$_G_delim"*) ;; *) func_append "$@" ;; esac } # func_arith TERM... # ------------------ # Set func_arith_result to the result of evaluating TERMs. test -z "$_G_HAVE_ARITH_OP" \ && (eval 'test 2 = $(( 1 + 1 ))') 2>/dev/null \ && _G_HAVE_ARITH_OP=yes if test yes = "$_G_HAVE_ARITH_OP"; then eval 'func_arith () { $debug_cmd func_arith_result=$(( $* )) }' else func_arith () { $debug_cmd func_arith_result=`expr "$@"` } fi # func_basename FILE # ------------------ # Set func_basename_result to FILE with everything up to and including # the last / stripped. if test yes = "$_G_HAVE_XSI_OPS"; then # If this shell supports suffix pattern removal, then use it to avoid # forking. Hide the definitions single quotes in case the shell chokes # on unsupported syntax... _b='func_basename_result=${1##*/}' _d='case $1 in */*) func_dirname_result=${1%/*}$2 ;; * ) func_dirname_result=$3 ;; esac' else # ...otherwise fall back to using sed. _b='func_basename_result=`$ECHO "$1" |$SED "$sed_basename"`' _d='func_dirname_result=`$ECHO "$1" |$SED "$sed_dirname"` if test "X$func_dirname_result" = "X$1"; then func_dirname_result=$3 else func_append func_dirname_result "$2" fi' fi eval 'func_basename () { $debug_cmd '"$_b"' }' # func_dirname FILE APPEND NONDIR_REPLACEMENT # ------------------------------------------- # Compute the dirname of FILE. If nonempty, add APPEND to the result, # otherwise set result to NONDIR_REPLACEMENT. eval 'func_dirname () { $debug_cmd '"$_d"' }' # func_dirname_and_basename FILE APPEND NONDIR_REPLACEMENT # -------------------------------------------------------- # Perform func_basename and func_dirname in a single function # call: # dirname: Compute the dirname of FILE. If nonempty, # add APPEND to the result, otherwise set result # to NONDIR_REPLACEMENT. # value returned in "$func_dirname_result" # basename: Compute filename of FILE. # value retuned in "$func_basename_result" # For efficiency, we do not delegate to the functions above but instead # duplicate the functionality here. eval 'func_dirname_and_basename () { $debug_cmd '"$_b"' '"$_d"' }' # func_echo ARG... # ---------------- # Echo program name prefixed message. func_echo () { $debug_cmd _G_message=$* func_echo_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_IFS $ECHO "$progname: $_G_line" done IFS=$func_echo_IFS } # func_echo_all ARG... # -------------------- # Invoke $ECHO with all args, space-separated. func_echo_all () { $ECHO "$*" } # func_echo_infix_1 INFIX ARG... # ------------------------------ # Echo program name, followed by INFIX on the first line, with any # additional lines not showing INFIX. func_echo_infix_1 () { $debug_cmd $require_term_colors _G_infix=$1; shift _G_indent=$_G_infix _G_prefix="$progname: $_G_infix: " _G_message=$* # Strip color escape sequences before counting printable length for _G_tc in "$tc_reset" "$tc_bold" "$tc_standout" "$tc_red" "$tc_green" "$tc_blue" "$tc_cyan" do test -n "$_G_tc" && { _G_esc_tc=`$ECHO "$_G_tc" | $SED "$sed_make_literal_regex"` _G_indent=`$ECHO "$_G_indent" | $SED "s|$_G_esc_tc||g"` } done _G_indent="$progname: "`echo "$_G_indent" | $SED 's|.| |g'`" " ## exclude from sc_prohibit_nested_quotes func_echo_infix_1_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_infix_1_IFS $ECHO "$_G_prefix$tc_bold$_G_line$tc_reset" >&2 _G_prefix=$_G_indent done IFS=$func_echo_infix_1_IFS } # func_error ARG... # ----------------- # Echo program name prefixed message to standard error. func_error () { $debug_cmd $require_term_colors func_echo_infix_1 " $tc_standout${tc_red}error$tc_reset" "$*" >&2 } # func_fatal_error ARG... # ----------------------- # Echo program name prefixed message to standard error, and exit. func_fatal_error () { $debug_cmd func_error "$*" exit $EXIT_FAILURE } # func_grep EXPRESSION FILENAME # ----------------------------- # Check whether EXPRESSION matches any line of FILENAME, without output. func_grep () { $debug_cmd $GREP "$1" "$2" >/dev/null 2>&1 } # func_len STRING # --------------- # Set func_len_result to the length of STRING. STRING may not # start with a hyphen. test -z "$_G_HAVE_XSI_OPS" \ && (eval 'x=a/b/c; test 5aa/bb/cc = "${#x}${x%%/*}${x%/*}${x#*/}${x##*/}"') 2>/dev/null \ && _G_HAVE_XSI_OPS=yes if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_len () { $debug_cmd func_len_result=${#1} }' else func_len () { $debug_cmd func_len_result=`expr "$1" : ".*" 2>/dev/null || echo $max_cmd_len` } fi # func_mkdir_p DIRECTORY-PATH # --------------------------- # Make sure the entire path to DIRECTORY-PATH is available. func_mkdir_p () { $debug_cmd _G_directory_path=$1 _G_dir_list= if test -n "$_G_directory_path" && test : != "$opt_dry_run"; then # Protect directory names starting with '-' case $_G_directory_path in -*) _G_directory_path=./$_G_directory_path ;; esac # While some portion of DIR does not yet exist... while test ! -d "$_G_directory_path"; do # ...make a list in topmost first order. Use a colon delimited # list incase some portion of path contains whitespace. _G_dir_list=$_G_directory_path:$_G_dir_list # If the last portion added has no slash in it, the list is done case $_G_directory_path in */*) ;; *) break ;; esac # ...otherwise throw away the child directory and loop _G_directory_path=`$ECHO "$_G_directory_path" | $SED -e "$sed_dirname"` done _G_dir_list=`$ECHO "$_G_dir_list" | $SED 's|:*$||'` func_mkdir_p_IFS=$IFS; IFS=: for _G_dir in $_G_dir_list; do IFS=$func_mkdir_p_IFS # mkdir can fail with a 'File exist' error if two processes # try to create one of the directories concurrently. Don't # stop in that case! $MKDIR "$_G_dir" 2>/dev/null || : done IFS=$func_mkdir_p_IFS # Bail out if we (or some other process) failed to create a directory. test -d "$_G_directory_path" || \ func_fatal_error "Failed to create '$1'" fi } # func_mktempdir [BASENAME] # ------------------------- # Make a temporary directory that won't clash with other running # libtool processes, and avoids race conditions if possible. If # given, BASENAME is the basename for that directory. func_mktempdir () { $debug_cmd _G_template=${TMPDIR-/tmp}/${1-$progname} if test : = "$opt_dry_run"; then # Return a directory name, but don't create it in dry-run mode _G_tmpdir=$_G_template-$$ else # If mktemp works, use that first and foremost _G_tmpdir=`mktemp -d "$_G_template-XXXXXXXX" 2>/dev/null` if test ! -d "$_G_tmpdir"; then # Failing that, at least try and use $RANDOM to avoid a race _G_tmpdir=$_G_template-${RANDOM-0}$$ func_mktempdir_umask=`umask` umask 0077 $MKDIR "$_G_tmpdir" umask $func_mktempdir_umask fi # If we're not in dry-run mode, bomb out on failure test -d "$_G_tmpdir" || \ func_fatal_error "cannot create temporary directory '$_G_tmpdir'" fi $ECHO "$_G_tmpdir" } # func_normal_abspath PATH # ------------------------ # Remove doubled-up and trailing slashes, "." path components, # and cancel out any ".." path components in PATH after making # it an absolute path. func_normal_abspath () { $debug_cmd # These SED scripts presuppose an absolute path with a trailing slash. _G_pathcar='s|^/\([^/]*\).*$|\1|' _G_pathcdr='s|^/[^/]*||' _G_removedotparts=':dotsl s|/\./|/|g t dotsl s|/\.$|/|' _G_collapseslashes='s|/\{1,\}|/|g' _G_finalslash='s|/*$|/|' # Start from root dir and reassemble the path. func_normal_abspath_result= func_normal_abspath_tpath=$1 func_normal_abspath_altnamespace= case $func_normal_abspath_tpath in "") # Empty path, that just means $cwd. func_stripname '' '/' "`pwd`" func_normal_abspath_result=$func_stripname_result return ;; # The next three entries are used to spot a run of precisely # two leading slashes without using negated character classes; # we take advantage of case's first-match behaviour. ///*) # Unusual form of absolute path, do nothing. ;; //*) # Not necessarily an ordinary path; POSIX reserves leading '//' # and for example Cygwin uses it to access remote file shares # over CIFS/SMB, so we conserve a leading double slash if found. func_normal_abspath_altnamespace=/ ;; /*) # Absolute path, do nothing. ;; *) # Relative path, prepend $cwd. func_normal_abspath_tpath=`pwd`/$func_normal_abspath_tpath ;; esac # Cancel out all the simple stuff to save iterations. We also want # the path to end with a slash for ease of parsing, so make sure # there is one (and only one) here. func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_removedotparts" -e "$_G_collapseslashes" -e "$_G_finalslash"` while :; do # Processed it all yet? if test / = "$func_normal_abspath_tpath"; then # If we ascended to the root using ".." the result may be empty now. if test -z "$func_normal_abspath_result"; then func_normal_abspath_result=/ fi break fi func_normal_abspath_tcomponent=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_pathcar"` func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$_G_pathcdr"` # Figure out what to do with it case $func_normal_abspath_tcomponent in "") # Trailing empty path component, ignore it. ;; ..) # Parent dir; strip last assembled component from result. func_dirname "$func_normal_abspath_result" func_normal_abspath_result=$func_dirname_result ;; *) # Actual path component, append it. func_append func_normal_abspath_result "/$func_normal_abspath_tcomponent" ;; esac done # Restore leading double-slash if one was found on entry. func_normal_abspath_result=$func_normal_abspath_altnamespace$func_normal_abspath_result } # func_notquiet ARG... # -------------------- # Echo program name prefixed message only when not in quiet mode. func_notquiet () { $debug_cmd $opt_quiet || func_echo ${1+"$@"} # A bug in bash halts the script if the last line of a function # fails when set -e is in force, so we need another command to # work around that: : } # func_relative_path SRCDIR DSTDIR # -------------------------------- # Set func_relative_path_result to the relative path from SRCDIR to DSTDIR. func_relative_path () { $debug_cmd func_relative_path_result= func_normal_abspath "$1" func_relative_path_tlibdir=$func_normal_abspath_result func_normal_abspath "$2" func_relative_path_tbindir=$func_normal_abspath_result # Ascend the tree starting from libdir while :; do # check if we have found a prefix of bindir case $func_relative_path_tbindir in $func_relative_path_tlibdir) # found an exact match func_relative_path_tcancelled= break ;; $func_relative_path_tlibdir*) # found a matching prefix func_stripname "$func_relative_path_tlibdir" '' "$func_relative_path_tbindir" func_relative_path_tcancelled=$func_stripname_result if test -z "$func_relative_path_result"; then func_relative_path_result=. fi break ;; *) func_dirname $func_relative_path_tlibdir func_relative_path_tlibdir=$func_dirname_result if test -z "$func_relative_path_tlibdir"; then # Have to descend all the way to the root! func_relative_path_result=../$func_relative_path_result func_relative_path_tcancelled=$func_relative_path_tbindir break fi func_relative_path_result=../$func_relative_path_result ;; esac done # Now calculate path; take care to avoid doubling-up slashes. func_stripname '' '/' "$func_relative_path_result" func_relative_path_result=$func_stripname_result func_stripname '/' '/' "$func_relative_path_tcancelled" if test -n "$func_stripname_result"; then func_append func_relative_path_result "/$func_stripname_result" fi # Normalisation. If bindir is libdir, return '.' else relative path. if test -n "$func_relative_path_result"; then func_stripname './' '' "$func_relative_path_result" func_relative_path_result=$func_stripname_result fi test -n "$func_relative_path_result" || func_relative_path_result=. : } # func_quote_for_eval ARG... # -------------------------- # Aesthetically quote ARGs to be evaled later. # This function returns two values: # i) func_quote_for_eval_result # double-quoted, suitable for a subsequent eval # ii) func_quote_for_eval_unquoted_result # has all characters that are still active within double # quotes backslashified. func_quote_for_eval () { $debug_cmd func_quote_for_eval_unquoted_result= func_quote_for_eval_result= while test 0 -lt $#; do case $1 in *[\\\`\"\$]*) _G_unquoted_arg=`printf '%s\n' "$1" |$SED "$sed_quote_subst"` ;; *) _G_unquoted_arg=$1 ;; esac if test -n "$func_quote_for_eval_unquoted_result"; then func_append func_quote_for_eval_unquoted_result " $_G_unquoted_arg" else func_append func_quote_for_eval_unquoted_result "$_G_unquoted_arg" fi case $_G_unquoted_arg in # Double-quote args containing shell metacharacters to delay # word splitting, command substitution and variable expansion # for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") _G_quoted_arg=\"$_G_unquoted_arg\" ;; *) _G_quoted_arg=$_G_unquoted_arg ;; esac if test -n "$func_quote_for_eval_result"; then func_append func_quote_for_eval_result " $_G_quoted_arg" else func_append func_quote_for_eval_result "$_G_quoted_arg" fi shift done } # func_quote_for_expand ARG # ------------------------- # Aesthetically quote ARG to be evaled later; same as above, # but do not quote variable references. func_quote_for_expand () { $debug_cmd case $1 in *[\\\`\"]*) _G_arg=`$ECHO "$1" | $SED \ -e "$sed_double_quote_subst" -e "$sed_double_backslash"` ;; *) _G_arg=$1 ;; esac case $_G_arg in # Double-quote args containing shell metacharacters to delay # word splitting and command substitution for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") _G_arg=\"$_G_arg\" ;; esac func_quote_for_expand_result=$_G_arg } # func_stripname PREFIX SUFFIX NAME # --------------------------------- # strip PREFIX and SUFFIX from NAME, and store in func_stripname_result. # PREFIX and SUFFIX must not contain globbing or regex special # characters, hashes, percent signs, but SUFFIX may contain a leading # dot (in which case that matches only a dot). if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_stripname () { $debug_cmd # pdksh 5.2.14 does not do ${X%$Y} correctly if both X and Y are # positional parameters, so assign one to ordinary variable first. func_stripname_result=$3 func_stripname_result=${func_stripname_result#"$1"} func_stripname_result=${func_stripname_result%"$2"} }' else func_stripname () { $debug_cmd case $2 in .*) func_stripname_result=`$ECHO "$3" | $SED -e "s%^$1%%" -e "s%\\\\$2\$%%"`;; *) func_stripname_result=`$ECHO "$3" | $SED -e "s%^$1%%" -e "s%$2\$%%"`;; esac } fi # func_show_eval CMD [FAIL_EXP] # ----------------------------- # Unless opt_quiet is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. func_show_eval () { $debug_cmd _G_cmd=$1 _G_fail_exp=${2-':'} func_quote_for_expand "$_G_cmd" eval "func_notquiet $func_quote_for_expand_result" $opt_dry_run || { eval "$_G_cmd" _G_status=$? if test 0 -ne "$_G_status"; then eval "(exit $_G_status); $_G_fail_exp" fi } } # func_show_eval_locale CMD [FAIL_EXP] # ------------------------------------ # Unless opt_quiet is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. Use the saved locale for evaluation. func_show_eval_locale () { $debug_cmd _G_cmd=$1 _G_fail_exp=${2-':'} $opt_quiet || { func_quote_for_expand "$_G_cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || { eval "$_G_user_locale $_G_cmd" _G_status=$? eval "$_G_safe_locale" if test 0 -ne "$_G_status"; then eval "(exit $_G_status); $_G_fail_exp" fi } } # func_tr_sh # ---------- # Turn $1 into a string suitable for a shell variable name. # Result is stored in $func_tr_sh_result. All characters # not in the set a-zA-Z0-9_ are replaced with '_'. Further, # if $1 begins with a digit, a '_' is prepended as well. func_tr_sh () { $debug_cmd case $1 in [0-9]* | *[!a-zA-Z0-9_]*) func_tr_sh_result=`$ECHO "$1" | $SED -e 's/^\([0-9]\)/_\1/' -e 's/[^a-zA-Z0-9_]/_/g'` ;; * ) func_tr_sh_result=$1 ;; esac } # func_verbose ARG... # ------------------- # Echo program name prefixed message in verbose mode only. func_verbose () { $debug_cmd $opt_verbose && func_echo "$*" : } # func_warn_and_continue ARG... # ----------------------------- # Echo program name prefixed warning message to standard error. func_warn_and_continue () { $debug_cmd $require_term_colors func_echo_infix_1 "${tc_red}warning$tc_reset" "$*" >&2 } # func_warning CATEGORY ARG... # ---------------------------- # Echo program name prefixed warning message to standard error. Warning # messages can be filtered according to CATEGORY, where this function # elides messages where CATEGORY is not listed in the global variable # 'opt_warning_types'. func_warning () { $debug_cmd # CATEGORY must be in the warning_categories list! case " $warning_categories " in *" $1 "*) ;; *) func_internal_error "invalid warning category '$1'" ;; esac _G_category=$1 shift case " $opt_warning_types " in *" $_G_category "*) $warning_func ${1+"$@"} ;; esac } # func_sort_ver VER1 VER2 # ----------------------- # 'sort -V' is not generally available. # Note this deviates from the version comparison in automake # in that it treats 1.5 < 1.5.0, and treats 1.4.4a < 1.4-p3a # but this should suffice as we won't be specifying old # version formats or redundant trailing .0 in bootstrap.conf. # If we did want full compatibility then we should probably # use m4_version_compare from autoconf. func_sort_ver () { $debug_cmd printf '%s\n%s\n' "$1" "$2" \ | sort -t. -k 1,1n -k 2,2n -k 3,3n -k 4,4n -k 5,5n -k 6,6n -k 7,7n -k 8,8n -k 9,9n } # func_lt_ver PREV CURR # --------------------- # Return true if PREV and CURR are in the correct order according to # func_sort_ver, otherwise false. Use it like this: # # func_lt_ver "$prev_ver" "$proposed_ver" || func_fatal_error "..." func_lt_ver () { $debug_cmd test "x$1" = x`func_sort_ver "$1" "$2" | $SED 1q` } # Local variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-pattern: "10/scriptversion=%:y-%02m-%02d.%02H; # UTC" # time-stamp-time-zone: "UTC" # End: #! /bin/sh # Set a version string for this script. scriptversion=2014-01-07.03; # UTC # A portable, pluggable option parser for Bourne shell. # Written by Gary V. Vaughan, 2010 # Copyright (C) 2010-2015 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # This program is free software: you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation, either version 3 of the License, or # (at your option) any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # Please report bugs or propose patches to gary@gnu.org. ## ------ ## ## Usage. ## ## ------ ## # This file is a library for parsing options in your shell scripts along # with assorted other useful supporting features that you can make use # of too. # # For the simplest scripts you might need only: # # #!/bin/sh # . relative/path/to/funclib.sh # . relative/path/to/options-parser # scriptversion=1.0 # func_options ${1+"$@"} # eval set dummy "$func_options_result"; shift # ...rest of your script... # # In order for the '--version' option to work, you will need to have a # suitably formatted comment like the one at the top of this file # starting with '# Written by ' and ending with '# warranty; '. # # For '-h' and '--help' to work, you will also need a one line # description of your script's purpose in a comment directly above the # '# Written by ' line, like the one at the top of this file. # # The default options also support '--debug', which will turn on shell # execution tracing (see the comment above debug_cmd below for another # use), and '--verbose' and the func_verbose function to allow your script # to display verbose messages only when your user has specified # '--verbose'. # # After sourcing this file, you can plug processing for additional # options by amending the variables from the 'Configuration' section # below, and following the instructions in the 'Option parsing' # section further down. ## -------------- ## ## Configuration. ## ## -------------- ## # You should override these variables in your script after sourcing this # file so that they reflect the customisations you have added to the # option parser. # The usage line for option parsing errors and the start of '-h' and # '--help' output messages. You can embed shell variables for delayed # expansion at the time the message is displayed, but you will need to # quote other shell meta-characters carefully to prevent them being # expanded when the contents are evaled. usage='$progpath [OPTION]...' # Short help message in response to '-h' and '--help'. Add to this or # override it after sourcing this library to reflect the full set of # options your script accepts. usage_message="\ --debug enable verbose shell tracing -W, --warnings=CATEGORY report the warnings falling in CATEGORY [all] -v, --verbose verbosely report processing --version print version information and exit -h, --help print short or long help message and exit " # Additional text appended to 'usage_message' in response to '--help'. long_help_message=" Warning categories include: 'all' show all warnings 'none' turn off all the warnings 'error' warnings are treated as fatal errors" # Help message printed before fatal option parsing errors. fatal_help="Try '\$progname --help' for more information." ## ------------------------- ## ## Hook function management. ## ## ------------------------- ## # This section contains functions for adding, removing, and running hooks # to the main code. A hook is just a named list of of function, that can # be run in order later on. # func_hookable FUNC_NAME # ----------------------- # Declare that FUNC_NAME will run hooks added with # 'func_add_hook FUNC_NAME ...'. func_hookable () { $debug_cmd func_append hookable_fns " $1" } # func_add_hook FUNC_NAME HOOK_FUNC # --------------------------------- # Request that FUNC_NAME call HOOK_FUNC before it returns. FUNC_NAME must # first have been declared "hookable" by a call to 'func_hookable'. func_add_hook () { $debug_cmd case " $hookable_fns " in *" $1 "*) ;; *) func_fatal_error "'$1' does not accept hook functions." ;; esac eval func_append ${1}_hooks '" $2"' } # func_remove_hook FUNC_NAME HOOK_FUNC # ------------------------------------ # Remove HOOK_FUNC from the list of functions called by FUNC_NAME. func_remove_hook () { $debug_cmd eval ${1}_hooks='`$ECHO "\$'$1'_hooks" |$SED "s| '$2'||"`' } # func_run_hooks FUNC_NAME [ARG]... # --------------------------------- # Run all hook functions registered to FUNC_NAME. # It is assumed that the list of hook functions contains nothing more # than a whitespace-delimited list of legal shell function names, and # no effort is wasted trying to catch shell meta-characters or preserve # whitespace. func_run_hooks () { $debug_cmd case " $hookable_fns " in *" $1 "*) ;; *) func_fatal_error "'$1' does not support hook funcions.n" ;; esac eval _G_hook_fns=\$$1_hooks; shift for _G_hook in $_G_hook_fns; do eval $_G_hook '"$@"' # store returned options list back into positional # parameters for next 'cmd' execution. eval _G_hook_result=\$${_G_hook}_result eval set dummy "$_G_hook_result"; shift done func_quote_for_eval ${1+"$@"} func_run_hooks_result=$func_quote_for_eval_result } ## --------------- ## ## Option parsing. ## ## --------------- ## # In order to add your own option parsing hooks, you must accept the # full positional parameter list in your hook function, remove any # options that you action, and then pass back the remaining unprocessed # options in '_result', escaped suitably for # 'eval'. Like this: # # my_options_prep () # { # $debug_cmd # # # Extend the existing usage message. # usage_message=$usage_message' # -s, --silent don'\''t print informational messages # ' # # func_quote_for_eval ${1+"$@"} # my_options_prep_result=$func_quote_for_eval_result # } # func_add_hook func_options_prep my_options_prep # # # my_silent_option () # { # $debug_cmd # # # Note that for efficiency, we parse as many options as we can # # recognise in a loop before passing the remainder back to the # # caller on the first unrecognised argument we encounter. # while test $# -gt 0; do # opt=$1; shift # case $opt in # --silent|-s) opt_silent=: ;; # # Separate non-argument short options: # -s*) func_split_short_opt "$_G_opt" # set dummy "$func_split_short_opt_name" \ # "-$func_split_short_opt_arg" ${1+"$@"} # shift # ;; # *) set dummy "$_G_opt" "$*"; shift; break ;; # esac # done # # func_quote_for_eval ${1+"$@"} # my_silent_option_result=$func_quote_for_eval_result # } # func_add_hook func_parse_options my_silent_option # # # my_option_validation () # { # $debug_cmd # # $opt_silent && $opt_verbose && func_fatal_help "\ # '--silent' and '--verbose' options are mutually exclusive." # # func_quote_for_eval ${1+"$@"} # my_option_validation_result=$func_quote_for_eval_result # } # func_add_hook func_validate_options my_option_validation # # You'll alse need to manually amend $usage_message to reflect the extra # options you parse. It's preferable to append if you can, so that # multiple option parsing hooks can be added safely. # func_options [ARG]... # --------------------- # All the functions called inside func_options are hookable. See the # individual implementations for details. func_hookable func_options func_options () { $debug_cmd func_options_prep ${1+"$@"} eval func_parse_options \ ${func_options_prep_result+"$func_options_prep_result"} eval func_validate_options \ ${func_parse_options_result+"$func_parse_options_result"} eval func_run_hooks func_options \ ${func_validate_options_result+"$func_validate_options_result"} # save modified positional parameters for caller func_options_result=$func_run_hooks_result } # func_options_prep [ARG]... # -------------------------- # All initialisations required before starting the option parse loop. # Note that when calling hook functions, we pass through the list of # positional parameters. If a hook function modifies that list, and # needs to propogate that back to rest of this script, then the complete # modified list must be put in 'func_run_hooks_result' before # returning. func_hookable func_options_prep func_options_prep () { $debug_cmd # Option defaults: opt_verbose=false opt_warning_types= func_run_hooks func_options_prep ${1+"$@"} # save modified positional parameters for caller func_options_prep_result=$func_run_hooks_result } # func_parse_options [ARG]... # --------------------------- # The main option parsing loop. func_hookable func_parse_options func_parse_options () { $debug_cmd func_parse_options_result= # this just eases exit handling while test $# -gt 0; do # Defer to hook functions for initial option parsing, so they # get priority in the event of reusing an option name. func_run_hooks func_parse_options ${1+"$@"} # Adjust func_parse_options positional parameters to match eval set dummy "$func_run_hooks_result"; shift # Break out of the loop if we already parsed every option. test $# -gt 0 || break _G_opt=$1 shift case $_G_opt in --debug|-x) debug_cmd='set -x' func_echo "enabling shell trace mode" $debug_cmd ;; --no-warnings|--no-warning|--no-warn) set dummy --warnings none ${1+"$@"} shift ;; --warnings|--warning|-W) test $# = 0 && func_missing_arg $_G_opt && break case " $warning_categories $1" in *" $1 "*) # trailing space prevents matching last $1 above func_append_uniq opt_warning_types " $1" ;; *all) opt_warning_types=$warning_categories ;; *none) opt_warning_types=none warning_func=: ;; *error) opt_warning_types=$warning_categories warning_func=func_fatal_error ;; *) func_fatal_error \ "unsupported warning category: '$1'" ;; esac shift ;; --verbose|-v) opt_verbose=: ;; --version) func_version ;; -\?|-h) func_usage ;; --help) func_help ;; # Separate optargs to long options (plugins may need this): --*=*) func_split_equals "$_G_opt" set dummy "$func_split_equals_lhs" \ "$func_split_equals_rhs" ${1+"$@"} shift ;; # Separate optargs to short options: -W*) func_split_short_opt "$_G_opt" set dummy "$func_split_short_opt_name" \ "$func_split_short_opt_arg" ${1+"$@"} shift ;; # Separate non-argument short options: -\?*|-h*|-v*|-x*) func_split_short_opt "$_G_opt" set dummy "$func_split_short_opt_name" \ "-$func_split_short_opt_arg" ${1+"$@"} shift ;; --) break ;; -*) func_fatal_help "unrecognised option: '$_G_opt'" ;; *) set dummy "$_G_opt" ${1+"$@"}; shift; break ;; esac done # save modified positional parameters for caller func_quote_for_eval ${1+"$@"} func_parse_options_result=$func_quote_for_eval_result } # func_validate_options [ARG]... # ------------------------------ # Perform any sanity checks on option settings and/or unconsumed # arguments. func_hookable func_validate_options func_validate_options () { $debug_cmd # Display all warnings if -W was not given. test -n "$opt_warning_types" || opt_warning_types=" $warning_categories" func_run_hooks func_validate_options ${1+"$@"} # Bail if the options were screwed! $exit_cmd $EXIT_FAILURE # save modified positional parameters for caller func_validate_options_result=$func_run_hooks_result } ## ----------------- ## ## Helper functions. ## ## ----------------- ## # This section contains the helper functions used by the rest of the # hookable option parser framework in ascii-betical order. # func_fatal_help ARG... # ---------------------- # Echo program name prefixed message to standard error, followed by # a help hint, and exit. func_fatal_help () { $debug_cmd eval \$ECHO \""Usage: $usage"\" eval \$ECHO \""$fatal_help"\" func_error ${1+"$@"} exit $EXIT_FAILURE } # func_help # --------- # Echo long help message to standard output and exit. func_help () { $debug_cmd func_usage_message $ECHO "$long_help_message" exit 0 } # func_missing_arg ARGNAME # ------------------------ # Echo program name prefixed message to standard error and set global # exit_cmd. func_missing_arg () { $debug_cmd func_error "Missing argument for '$1'." exit_cmd=exit } # func_split_equals STRING # ------------------------ # Set func_split_equals_lhs and func_split_equals_rhs shell variables after # splitting STRING at the '=' sign. test -z "$_G_HAVE_XSI_OPS" \ && (eval 'x=a/b/c; test 5aa/bb/cc = "${#x}${x%%/*}${x%/*}${x#*/}${x##*/}"') 2>/dev/null \ && _G_HAVE_XSI_OPS=yes if test yes = "$_G_HAVE_XSI_OPS" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_split_equals () { $debug_cmd func_split_equals_lhs=${1%%=*} func_split_equals_rhs=${1#*=} test "x$func_split_equals_lhs" = "x$1" \ && func_split_equals_rhs= }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_split_equals () { $debug_cmd func_split_equals_lhs=`expr "x$1" : 'x\([^=]*\)'` func_split_equals_rhs= test "x$func_split_equals_lhs" = "x$1" \ || func_split_equals_rhs=`expr "x$1" : 'x[^=]*=\(.*\)$'` } fi #func_split_equals # func_split_short_opt SHORTOPT # ----------------------------- # Set func_split_short_opt_name and func_split_short_opt_arg shell # variables after splitting SHORTOPT after the 2nd character. if test yes = "$_G_HAVE_XSI_OPS" then # This is an XSI compatible shell, allowing a faster implementation... eval 'func_split_short_opt () { $debug_cmd func_split_short_opt_arg=${1#??} func_split_short_opt_name=${1%"$func_split_short_opt_arg"} }' else # ...otherwise fall back to using expr, which is often a shell builtin. func_split_short_opt () { $debug_cmd func_split_short_opt_name=`expr "x$1" : 'x-\(.\)'` func_split_short_opt_arg=`expr "x$1" : 'x-.\(.*\)$'` } fi #func_split_short_opt # func_usage # ---------- # Echo short help message to standard output and exit. func_usage () { $debug_cmd func_usage_message $ECHO "Run '$progname --help |${PAGER-more}' for full usage" exit 0 } # func_usage_message # ------------------ # Echo short help message to standard output. func_usage_message () { $debug_cmd eval \$ECHO \""Usage: $usage"\" echo $SED -n 's|^# || /^Written by/{ x;p;x } h /^Written by/q' < "$progpath" echo eval \$ECHO \""$usage_message"\" } # func_version # ------------ # Echo version message to standard output and exit. func_version () { $debug_cmd printf '%s\n' "$progname $scriptversion" $SED -n ' /(C)/!b go :more /\./!{ N s|\n# | | b more } :go /^# Written by /,/# warranty; / { s|^# || s|^# *$|| s|\((C)\)[ 0-9,-]*[ ,-]\([1-9][0-9]* \)|\1 \2| p } /^# Written by / { s|^# || p } /^warranty; /q' < "$progpath" exit $? } # Local variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'before-save-hook 'time-stamp) # time-stamp-pattern: "10/scriptversion=%:y-%02m-%02d.%02H; # UTC" # time-stamp-time-zone: "UTC" # End: # Set a version string. scriptversion='(GNU libtool) 2.4.6' # func_echo ARG... # ---------------- # Libtool also displays the current mode in messages, so override # funclib.sh func_echo with this custom definition. func_echo () { $debug_cmd _G_message=$* func_echo_IFS=$IFS IFS=$nl for _G_line in $_G_message; do IFS=$func_echo_IFS $ECHO "$progname${opt_mode+: $opt_mode}: $_G_line" done IFS=$func_echo_IFS } # func_warning ARG... # ------------------- # Libtool warnings are not categorized, so override funclib.sh # func_warning with this simpler definition. func_warning () { $debug_cmd $warning_func ${1+"$@"} } ## ---------------- ## ## Options parsing. ## ## ---------------- ## # Hook in the functions to make sure our own options are parsed during # the option parsing loop. usage='$progpath [OPTION]... [MODE-ARG]...' # Short help message in response to '-h'. usage_message="Options: --config show all configuration variables --debug enable verbose shell tracing -n, --dry-run display commands without modifying any files --features display basic configuration information and exit --mode=MODE use operation mode MODE --no-warnings equivalent to '-Wnone' --preserve-dup-deps don't remove duplicate dependency libraries --quiet, --silent don't print informational messages --tag=TAG use configuration variables from tag TAG -v, --verbose print more informational messages than default --version print version information -W, --warnings=CATEGORY report the warnings falling in CATEGORY [all] -h, --help, --help-all print short, long, or detailed help message " # Additional text appended to 'usage_message' in response to '--help'. func_help () { $debug_cmd func_usage_message $ECHO "$long_help_message MODE must be one of the following: clean remove files from the build directory compile compile a source file into a libtool object execute automatically set library path, then run a program finish complete the installation of libtool libraries install install libraries or executables link create a library or an executable uninstall remove libraries from an installed directory MODE-ARGS vary depending on the MODE. When passed as first option, '--mode=MODE' may be abbreviated as 'MODE' or a unique abbreviation of that. Try '$progname --help --mode=MODE' for a more detailed description of MODE. When reporting a bug, please describe a test case to reproduce it and include the following information: host-triplet: $host shell: $SHELL compiler: $LTCC compiler flags: $LTCFLAGS linker: $LD (gnu? $with_gnu_ld) version: $progname (GNU libtool) 2.4.6 automake: `($AUTOMAKE --version) 2>/dev/null |$SED 1q` autoconf: `($AUTOCONF --version) 2>/dev/null |$SED 1q` Report bugs to . GNU libtool home page: . General help using GNU software: ." exit 0 } # func_lo2o OBJECT-NAME # --------------------- # Transform OBJECT-NAME from a '.lo' suffix to the platform specific # object suffix. lo2o=s/\\.lo\$/.$objext/ o2lo=s/\\.$objext\$/.lo/ if test yes = "$_G_HAVE_XSI_OPS"; then eval 'func_lo2o () { case $1 in *.lo) func_lo2o_result=${1%.lo}.$objext ;; * ) func_lo2o_result=$1 ;; esac }' # func_xform LIBOBJ-OR-SOURCE # --------------------------- # Transform LIBOBJ-OR-SOURCE from a '.o' or '.c' (or otherwise) # suffix to a '.lo' libtool-object suffix. eval 'func_xform () { func_xform_result=${1%.*}.lo }' else # ...otherwise fall back to using sed. func_lo2o () { func_lo2o_result=`$ECHO "$1" | $SED "$lo2o"` } func_xform () { func_xform_result=`$ECHO "$1" | $SED 's|\.[^.]*$|.lo|'` } fi # func_fatal_configuration ARG... # ------------------------------- # Echo program name prefixed message to standard error, followed by # a configuration failure hint, and exit. func_fatal_configuration () { func__fatal_error ${1+"$@"} \ "See the $PACKAGE documentation for more information." \ "Fatal configuration error." } # func_config # ----------- # Display the configuration for all the tags in this script. func_config () { re_begincf='^# ### BEGIN LIBTOOL' re_endcf='^# ### END LIBTOOL' # Default configuration. $SED "1,/$re_begincf CONFIG/d;/$re_endcf CONFIG/,\$d" < "$progpath" # Now print the configurations for the tags. for tagname in $taglist; do $SED -n "/$re_begincf TAG CONFIG: $tagname\$/,/$re_endcf TAG CONFIG: $tagname\$/p" < "$progpath" done exit $? } # func_features # ------------- # Display the features supported by this script. func_features () { echo "host: $host" if test yes = "$build_libtool_libs"; then echo "enable shared libraries" else echo "disable shared libraries" fi if test yes = "$build_old_libs"; then echo "enable static libraries" else echo "disable static libraries" fi exit $? } # func_enable_tag TAGNAME # ----------------------- # Verify that TAGNAME is valid, and either flag an error and exit, or # enable the TAGNAME tag. We also add TAGNAME to the global $taglist # variable here. func_enable_tag () { # Global variable: tagname=$1 re_begincf="^# ### BEGIN LIBTOOL TAG CONFIG: $tagname\$" re_endcf="^# ### END LIBTOOL TAG CONFIG: $tagname\$" sed_extractcf=/$re_begincf/,/$re_endcf/p # Validate tagname. case $tagname in *[!-_A-Za-z0-9,/]*) func_fatal_error "invalid tag name: $tagname" ;; esac # Don't test for the "default" C tag, as we know it's # there but not specially marked. case $tagname in CC) ;; *) if $GREP "$re_begincf" "$progpath" >/dev/null 2>&1; then taglist="$taglist $tagname" # Evaluate the configuration. Be careful to quote the path # and the sed script, to avoid splitting on whitespace, but # also don't use non-portable quotes within backquotes within # quotes we have to do it in 2 steps: extractedcf=`$SED -n -e "$sed_extractcf" < "$progpath"` eval "$extractedcf" else func_error "ignoring unknown tag $tagname" fi ;; esac } # func_check_version_match # ------------------------ # Ensure that we are using m4 macros, and libtool script from the same # release of libtool. func_check_version_match () { if test "$package_revision" != "$macro_revision"; then if test "$VERSION" != "$macro_version"; then if test -z "$macro_version"; then cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from an older release. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from $PACKAGE $macro_version. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF fi else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, revision $package_revision, $progname: but the definition of this LT_INIT comes from revision $macro_revision. $progname: You should recreate aclocal.m4 with macros from revision $package_revision $progname: of $PACKAGE $VERSION and run autoconf again. _LT_EOF fi exit $EXIT_MISMATCH fi } # libtool_options_prep [ARG]... # ----------------------------- # Preparation for options parsed by libtool. libtool_options_prep () { $debug_mode # Option defaults: opt_config=false opt_dlopen= opt_dry_run=false opt_help=false opt_mode= opt_preserve_dup_deps=false opt_quiet=false nonopt= preserve_args= # Shorthand for --mode=foo, only valid as the first argument case $1 in clean|clea|cle|cl) shift; set dummy --mode clean ${1+"$@"}; shift ;; compile|compil|compi|comp|com|co|c) shift; set dummy --mode compile ${1+"$@"}; shift ;; execute|execut|execu|exec|exe|ex|e) shift; set dummy --mode execute ${1+"$@"}; shift ;; finish|finis|fini|fin|fi|f) shift; set dummy --mode finish ${1+"$@"}; shift ;; install|instal|insta|inst|ins|in|i) shift; set dummy --mode install ${1+"$@"}; shift ;; link|lin|li|l) shift; set dummy --mode link ${1+"$@"}; shift ;; uninstall|uninstal|uninsta|uninst|unins|unin|uni|un|u) shift; set dummy --mode uninstall ${1+"$@"}; shift ;; esac # Pass back the list of options. func_quote_for_eval ${1+"$@"} libtool_options_prep_result=$func_quote_for_eval_result } func_add_hook func_options_prep libtool_options_prep # libtool_parse_options [ARG]... # --------------------------------- # Provide handling for libtool specific options. libtool_parse_options () { $debug_cmd # Perform our own loop to consume as many options as possible in # each iteration. while test $# -gt 0; do _G_opt=$1 shift case $_G_opt in --dry-run|--dryrun|-n) opt_dry_run=: ;; --config) func_config ;; --dlopen|-dlopen) opt_dlopen="${opt_dlopen+$opt_dlopen }$1" shift ;; --preserve-dup-deps) opt_preserve_dup_deps=: ;; --features) func_features ;; --finish) set dummy --mode finish ${1+"$@"}; shift ;; --help) opt_help=: ;; --help-all) opt_help=': help-all' ;; --mode) test $# = 0 && func_missing_arg $_G_opt && break opt_mode=$1 case $1 in # Valid mode arguments: clean|compile|execute|finish|install|link|relink|uninstall) ;; # Catch anything else as an error *) func_error "invalid argument for $_G_opt" exit_cmd=exit break ;; esac shift ;; --no-silent|--no-quiet) opt_quiet=false func_append preserve_args " $_G_opt" ;; --no-warnings|--no-warning|--no-warn) opt_warning=false func_append preserve_args " $_G_opt" ;; --no-verbose) opt_verbose=false func_append preserve_args " $_G_opt" ;; --silent|--quiet) opt_quiet=: opt_verbose=false func_append preserve_args " $_G_opt" ;; --tag) test $# = 0 && func_missing_arg $_G_opt && break opt_tag=$1 func_append preserve_args " $_G_opt $1" func_enable_tag "$1" shift ;; --verbose|-v) opt_quiet=false opt_verbose=: func_append preserve_args " $_G_opt" ;; # An option not handled by this hook function: *) set dummy "$_G_opt" ${1+"$@"}; shift; break ;; esac done # save modified positional parameters for caller func_quote_for_eval ${1+"$@"} libtool_parse_options_result=$func_quote_for_eval_result } func_add_hook func_parse_options libtool_parse_options # libtool_validate_options [ARG]... # --------------------------------- # Perform any sanity checks on option settings and/or unconsumed # arguments. libtool_validate_options () { # save first non-option argument if test 0 -lt $#; then nonopt=$1 shift fi # preserve --debug test : = "$debug_cmd" || func_append preserve_args " --debug" case $host in # Solaris2 added to fix http://debbugs.gnu.org/cgi/bugreport.cgi?bug=16452 # see also: http://gcc.gnu.org/bugzilla/show_bug.cgi?id=59788 *cygwin* | *mingw* | *pw32* | *cegcc* | *solaris2* | *os2*) # don't eliminate duplications in $postdeps and $predeps opt_duplicate_compiler_generated_deps=: ;; *) opt_duplicate_compiler_generated_deps=$opt_preserve_dup_deps ;; esac $opt_help || { # Sanity checks first: func_check_version_match test yes != "$build_libtool_libs" \ && test yes != "$build_old_libs" \ && func_fatal_configuration "not configured to build any kind of library" # Darwin sucks eval std_shrext=\"$shrext_cmds\" # Only execute mode is allowed to have -dlopen flags. if test -n "$opt_dlopen" && test execute != "$opt_mode"; then func_error "unrecognized option '-dlopen'" $ECHO "$help" 1>&2 exit $EXIT_FAILURE fi # Change the help message to a mode-specific one. generic_help=$help help="Try '$progname --help --mode=$opt_mode' for more information." } # Pass back the unparsed argument list func_quote_for_eval ${1+"$@"} libtool_validate_options_result=$func_quote_for_eval_result } func_add_hook func_validate_options libtool_validate_options # Process options as early as possible so that --help and --version # can return quickly. func_options ${1+"$@"} eval set dummy "$func_options_result"; shift ## ----------- ## ## Main. ## ## ----------- ## magic='%%%MAGIC variable%%%' magic_exe='%%%MAGIC EXE variable%%%' # Global variables. extracted_archives= extracted_serial=0 # If this variable is set in any of the actions, the command in it # will be execed at the end. This prevents here-documents from being # left over by shells. exec_cmd= # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF $1 _LTECHO_EOF' } # func_generated_by_libtool # True iff stdin has been generated by Libtool. This function is only # a basic sanity check; it will hardly flush out determined imposters. func_generated_by_libtool_p () { $GREP "^# Generated by .*$PACKAGE" > /dev/null 2>&1 } # func_lalib_p file # True iff FILE is a libtool '.la' library or '.lo' object file. # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_lalib_p () { test -f "$1" && $SED -e 4q "$1" 2>/dev/null | func_generated_by_libtool_p } # func_lalib_unsafe_p file # True iff FILE is a libtool '.la' library or '.lo' object file. # This function implements the same check as func_lalib_p without # resorting to external programs. To this end, it redirects stdin and # closes it afterwards, without saving the original file descriptor. # As a safety measure, use it only where a negative result would be # fatal anyway. Works if 'file' does not exist. func_lalib_unsafe_p () { lalib_p=no if test -f "$1" && test -r "$1" && exec 5<&0 <"$1"; then for lalib_p_l in 1 2 3 4 do read lalib_p_line case $lalib_p_line in \#\ Generated\ by\ *$PACKAGE* ) lalib_p=yes; break;; esac done exec 0<&5 5<&- fi test yes = "$lalib_p" } # func_ltwrapper_script_p file # True iff FILE is a libtool wrapper script # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_script_p () { test -f "$1" && $lt_truncate_bin < "$1" 2>/dev/null | func_generated_by_libtool_p } # func_ltwrapper_executable_p file # True iff FILE is a libtool wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_executable_p () { func_ltwrapper_exec_suffix= case $1 in *.exe) ;; *) func_ltwrapper_exec_suffix=.exe ;; esac $GREP "$magic_exe" "$1$func_ltwrapper_exec_suffix" >/dev/null 2>&1 } # func_ltwrapper_scriptname file # Assumes file is an ltwrapper_executable # uses $file to determine the appropriate filename for a # temporary ltwrapper_script. func_ltwrapper_scriptname () { func_dirname_and_basename "$1" "" "." func_stripname '' '.exe' "$func_basename_result" func_ltwrapper_scriptname_result=$func_dirname_result/$objdir/${func_stripname_result}_ltshwrapper } # func_ltwrapper_p file # True iff FILE is a libtool wrapper script or wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_p () { func_ltwrapper_script_p "$1" || func_ltwrapper_executable_p "$1" } # func_execute_cmds commands fail_cmd # Execute tilde-delimited COMMANDS. # If FAIL_CMD is given, eval that upon failure. # FAIL_CMD may read-access the current command in variable CMD! func_execute_cmds () { $debug_cmd save_ifs=$IFS; IFS='~' for cmd in $1; do IFS=$sp$nl eval cmd=\"$cmd\" IFS=$save_ifs func_show_eval "$cmd" "${2-:}" done IFS=$save_ifs } # func_source file # Source FILE, adding directory component if necessary. # Note that it is not necessary on cygwin/mingw to append a dot to # FILE even if both FILE and FILE.exe exist: automatic-append-.exe # behavior happens only for exec(3), not for open(2)! Also, sourcing # 'FILE.' does not work on cygwin managed mounts. func_source () { $debug_cmd case $1 in */* | *\\*) . "$1" ;; *) . "./$1" ;; esac } # func_resolve_sysroot PATH # Replace a leading = in PATH with a sysroot. Store the result into # func_resolve_sysroot_result func_resolve_sysroot () { func_resolve_sysroot_result=$1 case $func_resolve_sysroot_result in =*) func_stripname '=' '' "$func_resolve_sysroot_result" func_resolve_sysroot_result=$lt_sysroot$func_stripname_result ;; esac } # func_replace_sysroot PATH # If PATH begins with the sysroot, replace it with = and # store the result into func_replace_sysroot_result. func_replace_sysroot () { case $lt_sysroot:$1 in ?*:"$lt_sysroot"*) func_stripname "$lt_sysroot" '' "$1" func_replace_sysroot_result='='$func_stripname_result ;; *) # Including no sysroot. func_replace_sysroot_result=$1 ;; esac } # func_infer_tag arg # Infer tagged configuration to use if any are available and # if one wasn't chosen via the "--tag" command line option. # Only attempt this if the compiler in the base compile # command doesn't match the default compiler. # arg is usually of the form 'gcc ...' func_infer_tag () { $debug_cmd if test -n "$available_tags" && test -z "$tagname"; then CC_quoted= for arg in $CC; do func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case $@ in # Blanks in the command may have been stripped by the calling shell, # but not from the CC environment variable when configure was run. " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) ;; # Blanks at the start of $base_compile will cause this to fail # if we don't check for them as well. *) for z in $available_tags; do if $GREP "^# ### BEGIN LIBTOOL TAG CONFIG: $z$" < "$progpath" > /dev/null; then # Evaluate the configuration. eval "`$SED -n -e '/^# ### BEGIN LIBTOOL TAG CONFIG: '$z'$/,/^# ### END LIBTOOL TAG CONFIG: '$z'$/p' < $progpath`" CC_quoted= for arg in $CC; do # Double-quote args containing other shell metacharacters. func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case "$@ " in " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) # The compiler in the base compile command matches # the one in the tagged configuration. # Assume this is the tagged configuration we want. tagname=$z break ;; esac fi done # If $tagname still isn't set, then no tagged configuration # was found and let the user know that the "--tag" command # line option must be used. if test -z "$tagname"; then func_echo "unable to infer tagged configuration" func_fatal_error "specify a tag with '--tag'" # else # func_verbose "using $tagname tagged configuration" fi ;; esac fi } # func_write_libtool_object output_name pic_name nonpic_name # Create a libtool object file (analogous to a ".la" file), # but don't create it if we're doing a dry run. func_write_libtool_object () { write_libobj=$1 if test yes = "$build_libtool_libs"; then write_lobj=\'$2\' else write_lobj=none fi if test yes = "$build_old_libs"; then write_oldobj=\'$3\' else write_oldobj=none fi $opt_dry_run || { cat >${write_libobj}T </dev/null` if test "$?" -eq 0 && test -n "$func_convert_core_file_wine_to_w32_tmp"; then func_convert_core_file_wine_to_w32_result=`$ECHO "$func_convert_core_file_wine_to_w32_tmp" | $SED -e "$sed_naive_backslashify"` else func_convert_core_file_wine_to_w32_result= fi fi } # end: func_convert_core_file_wine_to_w32 # func_convert_core_path_wine_to_w32 ARG # Helper function used by path conversion functions when $build is *nix, and # $host is mingw, cygwin, or some other w32 environment. Relies on a correctly # configured wine environment available, with the winepath program in $build's # $PATH. Assumes ARG has no leading or trailing path separator characters. # # ARG is path to be converted from $build format to win32. # Result is available in $func_convert_core_path_wine_to_w32_result. # Unconvertible file (directory) names in ARG are skipped; if no directory names # are convertible, then the result may be empty. func_convert_core_path_wine_to_w32 () { $debug_cmd # unfortunately, winepath doesn't convert paths, only file names func_convert_core_path_wine_to_w32_result= if test -n "$1"; then oldIFS=$IFS IFS=: for func_convert_core_path_wine_to_w32_f in $1; do IFS=$oldIFS func_convert_core_file_wine_to_w32 "$func_convert_core_path_wine_to_w32_f" if test -n "$func_convert_core_file_wine_to_w32_result"; then if test -z "$func_convert_core_path_wine_to_w32_result"; then func_convert_core_path_wine_to_w32_result=$func_convert_core_file_wine_to_w32_result else func_append func_convert_core_path_wine_to_w32_result ";$func_convert_core_file_wine_to_w32_result" fi fi done IFS=$oldIFS fi } # end: func_convert_core_path_wine_to_w32 # func_cygpath ARGS... # Wrapper around calling the cygpath program via LT_CYGPATH. This is used when # when (1) $build is *nix and Cygwin is hosted via a wine environment; or (2) # $build is MSYS and $host is Cygwin, or (3) $build is Cygwin. In case (1) or # (2), returns the Cygwin file name or path in func_cygpath_result (input # file name or path is assumed to be in w32 format, as previously converted # from $build's *nix or MSYS format). In case (3), returns the w32 file name # or path in func_cygpath_result (input file name or path is assumed to be in # Cygwin format). Returns an empty string on error. # # ARGS are passed to cygpath, with the last one being the file name or path to # be converted. # # Specify the absolute *nix (or w32) name to cygpath in the LT_CYGPATH # environment variable; do not put it in $PATH. func_cygpath () { $debug_cmd if test -n "$LT_CYGPATH" && test -f "$LT_CYGPATH"; then func_cygpath_result=`$LT_CYGPATH "$@" 2>/dev/null` if test "$?" -ne 0; then # on failure, ensure result is empty func_cygpath_result= fi else func_cygpath_result= func_error "LT_CYGPATH is empty or specifies non-existent file: '$LT_CYGPATH'" fi } #end: func_cygpath # func_convert_core_msys_to_w32 ARG # Convert file name or path ARG from MSYS format to w32 format. Return # result in func_convert_core_msys_to_w32_result. func_convert_core_msys_to_w32 () { $debug_cmd # awkward: cmd appends spaces to result func_convert_core_msys_to_w32_result=`( cmd //c echo "$1" ) 2>/dev/null | $SED -e 's/[ ]*$//' -e "$sed_naive_backslashify"` } #end: func_convert_core_msys_to_w32 # func_convert_file_check ARG1 ARG2 # Verify that ARG1 (a file name in $build format) was converted to $host # format in ARG2. Otherwise, emit an error message, but continue (resetting # func_to_host_file_result to ARG1). func_convert_file_check () { $debug_cmd if test -z "$2" && test -n "$1"; then func_error "Could not determine host file name corresponding to" func_error " '$1'" func_error "Continuing, but uninstalled executables may not work." # Fallback: func_to_host_file_result=$1 fi } # end func_convert_file_check # func_convert_path_check FROM_PATHSEP TO_PATHSEP FROM_PATH TO_PATH # Verify that FROM_PATH (a path in $build format) was converted to $host # format in TO_PATH. Otherwise, emit an error message, but continue, resetting # func_to_host_file_result to a simplistic fallback value (see below). func_convert_path_check () { $debug_cmd if test -z "$4" && test -n "$3"; then func_error "Could not determine the host path corresponding to" func_error " '$3'" func_error "Continuing, but uninstalled executables may not work." # Fallback. This is a deliberately simplistic "conversion" and # should not be "improved". See libtool.info. if test "x$1" != "x$2"; then lt_replace_pathsep_chars="s|$1|$2|g" func_to_host_path_result=`echo "$3" | $SED -e "$lt_replace_pathsep_chars"` else func_to_host_path_result=$3 fi fi } # end func_convert_path_check # func_convert_path_front_back_pathsep FRONTPAT BACKPAT REPL ORIG # Modifies func_to_host_path_result by prepending REPL if ORIG matches FRONTPAT # and appending REPL if ORIG matches BACKPAT. func_convert_path_front_back_pathsep () { $debug_cmd case $4 in $1 ) func_to_host_path_result=$3$func_to_host_path_result ;; esac case $4 in $2 ) func_append func_to_host_path_result "$3" ;; esac } # end func_convert_path_front_back_pathsep ################################################## # $build to $host FILE NAME CONVERSION FUNCTIONS # ################################################## # invoked via '$to_host_file_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # Result will be available in $func_to_host_file_result. # func_to_host_file ARG # Converts the file name ARG from $build format to $host format. Return result # in func_to_host_file_result. func_to_host_file () { $debug_cmd $to_host_file_cmd "$1" } # end func_to_host_file # func_to_tool_file ARG LAZY # converts the file name ARG from $build format to toolchain format. Return # result in func_to_tool_file_result. If the conversion in use is listed # in (the comma separated) LAZY, no conversion takes place. func_to_tool_file () { $debug_cmd case ,$2, in *,"$to_tool_file_cmd",*) func_to_tool_file_result=$1 ;; *) $to_tool_file_cmd "$1" func_to_tool_file_result=$func_to_host_file_result ;; esac } # end func_to_tool_file # func_convert_file_noop ARG # Copy ARG to func_to_host_file_result. func_convert_file_noop () { func_to_host_file_result=$1 } # end func_convert_file_noop # func_convert_file_msys_to_w32 ARG # Convert file name ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_file_result. func_convert_file_msys_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_to_host_file_result=$func_convert_core_msys_to_w32_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_w32 # func_convert_file_cygwin_to_w32 ARG # Convert file name ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_file_cygwin_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then # because $build is cygwin, we call "the" cygpath in $PATH; no need to use # LT_CYGPATH in this case. func_to_host_file_result=`cygpath -m "$1"` fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_cygwin_to_w32 # func_convert_file_nix_to_w32 ARG # Convert file name ARG from *nix to w32 format. Requires a wine environment # and a working winepath. Returns result in func_to_host_file_result. func_convert_file_nix_to_w32 () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_file_wine_to_w32 "$1" func_to_host_file_result=$func_convert_core_file_wine_to_w32_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_w32 # func_convert_file_msys_to_cygwin ARG # Convert file name ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_file_msys_to_cygwin () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_cygpath -u "$func_convert_core_msys_to_w32_result" func_to_host_file_result=$func_cygpath_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_cygwin # func_convert_file_nix_to_cygwin ARG # Convert file name ARG from *nix to Cygwin format. Requires Cygwin installed # in a wine environment, working winepath, and LT_CYGPATH set. Returns result # in func_to_host_file_result. func_convert_file_nix_to_cygwin () { $debug_cmd func_to_host_file_result=$1 if test -n "$1"; then # convert from *nix to w32, then use cygpath to convert from w32 to cygwin. func_convert_core_file_wine_to_w32 "$1" func_cygpath -u "$func_convert_core_file_wine_to_w32_result" func_to_host_file_result=$func_cygpath_result fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_cygwin ############################################# # $build to $host PATH CONVERSION FUNCTIONS # ############################################# # invoked via '$to_host_path_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # The result will be available in $func_to_host_path_result. # # Path separators are also converted from $build format to $host format. If # ARG begins or ends with a path separator character, it is preserved (but # converted to $host format) on output. # # All path conversion functions are named using the following convention: # file name conversion function : func_convert_file_X_to_Y () # path conversion function : func_convert_path_X_to_Y () # where, for any given $build/$host combination the 'X_to_Y' value is the # same. If conversion functions are added for new $build/$host combinations, # the two new functions must follow this pattern, or func_init_to_host_path_cmd # will break. # func_init_to_host_path_cmd # Ensures that function "pointer" variable $to_host_path_cmd is set to the # appropriate value, based on the value of $to_host_file_cmd. to_host_path_cmd= func_init_to_host_path_cmd () { $debug_cmd if test -z "$to_host_path_cmd"; then func_stripname 'func_convert_file_' '' "$to_host_file_cmd" to_host_path_cmd=func_convert_path_$func_stripname_result fi } # func_to_host_path ARG # Converts the path ARG from $build format to $host format. Return result # in func_to_host_path_result. func_to_host_path () { $debug_cmd func_init_to_host_path_cmd $to_host_path_cmd "$1" } # end func_to_host_path # func_convert_path_noop ARG # Copy ARG to func_to_host_path_result. func_convert_path_noop () { func_to_host_path_result=$1 } # end func_convert_path_noop # func_convert_path_msys_to_w32 ARG # Convert path ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_path_result. func_convert_path_msys_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # Remove leading and trailing path separator characters from ARG. MSYS # behavior is inconsistent here; cygpath turns them into '.;' and ';.'; # and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result=$func_convert_core_msys_to_w32_result func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_msys_to_w32 # func_convert_path_cygwin_to_w32 ARG # Convert path ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_path_cygwin_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_to_host_path_result=`cygpath -m -p "$func_to_host_path_tmp1"` func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_cygwin_to_w32 # func_convert_path_nix_to_w32 ARG # Convert path ARG from *nix to w32 format. Requires a wine environment and # a working winepath. Returns result in func_to_host_file_result. func_convert_path_nix_to_w32 () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result=$func_convert_core_path_wine_to_w32_result func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_nix_to_w32 # func_convert_path_msys_to_cygwin ARG # Convert path ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_path_msys_to_cygwin () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_msys_to_w32_result" func_to_host_path_result=$func_cygpath_result func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_msys_to_cygwin # func_convert_path_nix_to_cygwin ARG # Convert path ARG from *nix to Cygwin format. Requires Cygwin installed in a # a wine environment, working winepath, and LT_CYGPATH set. Returns result in # func_to_host_file_result. func_convert_path_nix_to_cygwin () { $debug_cmd func_to_host_path_result=$1 if test -n "$1"; then # Remove leading and trailing path separator characters from # ARG. msys behavior is inconsistent here, cygpath turns them # into '.;' and ';.', and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_path_wine_to_w32_result" func_to_host_path_result=$func_cygpath_result func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_nix_to_cygwin # func_dll_def_p FILE # True iff FILE is a Windows DLL '.def' file. # Keep in sync with _LT_DLL_DEF_P in libtool.m4 func_dll_def_p () { $debug_cmd func_dll_def_p_tmp=`$SED -n \ -e 's/^[ ]*//' \ -e '/^\(;.*\)*$/d' \ -e 's/^\(EXPORTS\|LIBRARY\)\([ ].*\)*$/DEF/p' \ -e q \ "$1"` test DEF = "$func_dll_def_p_tmp" } # func_mode_compile arg... func_mode_compile () { $debug_cmd # Get the compilation command and the source file. base_compile= srcfile=$nonopt # always keep a non-empty value in "srcfile" suppress_opt=yes suppress_output= arg_mode=normal libobj= later= pie_flag= for arg do case $arg_mode in arg ) # do not "continue". Instead, add this to base_compile lastarg=$arg arg_mode=normal ;; target ) libobj=$arg arg_mode=normal continue ;; normal ) # Accept any command-line options. case $arg in -o) test -n "$libobj" && \ func_fatal_error "you cannot specify '-o' more than once" arg_mode=target continue ;; -pie | -fpie | -fPIE) func_append pie_flag " $arg" continue ;; -shared | -static | -prefer-pic | -prefer-non-pic) func_append later " $arg" continue ;; -no-suppress) suppress_opt=no continue ;; -Xcompiler) arg_mode=arg # the next one goes into the "base_compile" arg list continue # The current "srcfile" will either be retained or ;; # replaced later. I would guess that would be a bug. -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result lastarg= save_ifs=$IFS; IFS=, for arg in $args; do IFS=$save_ifs func_append_quoted lastarg "$arg" done IFS=$save_ifs func_stripname ' ' '' "$lastarg" lastarg=$func_stripname_result # Add the arguments to base_compile. func_append base_compile " $lastarg" continue ;; *) # Accept the current argument as the source file. # The previous "srcfile" becomes the current argument. # lastarg=$srcfile srcfile=$arg ;; esac # case $arg ;; esac # case $arg_mode # Aesthetically quote the previous argument. func_append_quoted base_compile "$lastarg" done # for arg case $arg_mode in arg) func_fatal_error "you must specify an argument for -Xcompile" ;; target) func_fatal_error "you must specify a target with '-o'" ;; *) # Get the name of the library object. test -z "$libobj" && { func_basename "$srcfile" libobj=$func_basename_result } ;; esac # Recognize several different file suffixes. # If the user specifies -o file.o, it is replaced with file.lo case $libobj in *.[cCFSifmso] | \ *.ada | *.adb | *.ads | *.asm | \ *.c++ | *.cc | *.ii | *.class | *.cpp | *.cxx | \ *.[fF][09]? | *.for | *.java | *.go | *.obj | *.sx | *.cu | *.cup) func_xform "$libobj" libobj=$func_xform_result ;; esac case $libobj in *.lo) func_lo2o "$libobj"; obj=$func_lo2o_result ;; *) func_fatal_error "cannot determine name of library object from '$libobj'" ;; esac func_infer_tag $base_compile for arg in $later; do case $arg in -shared) test yes = "$build_libtool_libs" \ || func_fatal_configuration "cannot build a shared library" build_old_libs=no continue ;; -static) build_libtool_libs=no build_old_libs=yes continue ;; -prefer-pic) pic_mode=yes continue ;; -prefer-non-pic) pic_mode=no continue ;; esac done func_quote_for_eval "$libobj" test "X$libobj" != "X$func_quote_for_eval_result" \ && $ECHO "X$libobj" | $GREP '[]~#^*{};<>?"'"'"' &()|`$[]' \ && func_warning "libobj name '$libobj' may not contain shell special characters." func_dirname_and_basename "$obj" "/" "" objname=$func_basename_result xdir=$func_dirname_result lobj=$xdir$objdir/$objname test -z "$base_compile" && \ func_fatal_help "you must specify a compilation command" # Delete any leftover library objects. if test yes = "$build_old_libs"; then removelist="$obj $lobj $libobj ${libobj}T" else removelist="$lobj $libobj ${libobj}T" fi # On Cygwin there's no "real" PIC flag so we must build both object types case $host_os in cygwin* | mingw* | pw32* | os2* | cegcc*) pic_mode=default ;; esac if test no = "$pic_mode" && test pass_all != "$deplibs_check_method"; then # non-PIC code in shared libraries is not supported pic_mode=default fi # Calculate the filename of the output object if compiler does # not support -o with -c if test no = "$compiler_c_o"; then output_obj=`$ECHO "$srcfile" | $SED 's%^.*/%%; s%\.[^.]*$%%'`.$objext lockfile=$output_obj.lock else output_obj= need_locks=no lockfile= fi # Lock this critical section if it is needed # We use this script file to make the link, it avoids creating a new file if test yes = "$need_locks"; then until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done elif test warn = "$need_locks"; then if test -f "$lockfile"; then $ECHO "\ *** ERROR, $lockfile exists and contains: `cat $lockfile 2>/dev/null` This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi func_append removelist " $output_obj" $ECHO "$srcfile" > "$lockfile" fi $opt_dry_run || $RM $removelist func_append removelist " $lockfile" trap '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' 1 2 15 func_to_tool_file "$srcfile" func_convert_file_msys_to_w32 srcfile=$func_to_tool_file_result func_quote_for_eval "$srcfile" qsrcfile=$func_quote_for_eval_result # Only build a PIC object if we are building libtool libraries. if test yes = "$build_libtool_libs"; then # Without this assignment, base_compile gets emptied. fbsd_hideous_sh_bug=$base_compile if test no != "$pic_mode"; then command="$base_compile $qsrcfile $pic_flag" else # Don't build PIC code command="$base_compile $qsrcfile" fi func_mkdir_p "$xdir$objdir" if test -z "$output_obj"; then # Place PIC objects in $objdir func_append command " -o $lobj" fi func_show_eval_locale "$command" \ 'test -n "$output_obj" && $RM $removelist; exit $EXIT_FAILURE' if test warn = "$need_locks" && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed, then go on to compile the next one if test -n "$output_obj" && test "X$output_obj" != "X$lobj"; then func_show_eval '$MV "$output_obj" "$lobj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi # Allow error messages only from the first compilation. if test yes = "$suppress_opt"; then suppress_output=' >/dev/null 2>&1' fi fi # Only build a position-dependent object if we build old libraries. if test yes = "$build_old_libs"; then if test yes != "$pic_mode"; then # Don't build PIC code command="$base_compile $qsrcfile$pie_flag" else command="$base_compile $qsrcfile $pic_flag" fi if test yes = "$compiler_c_o"; then func_append command " -o $obj" fi # Suppress compiler output if we already did a PIC compilation. func_append command "$suppress_output" func_show_eval_locale "$command" \ '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' if test warn = "$need_locks" && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support '-c' and '-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed if test -n "$output_obj" && test "X$output_obj" != "X$obj"; then func_show_eval '$MV "$output_obj" "$obj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi fi $opt_dry_run || { func_write_libtool_object "$libobj" "$objdir/$objname" "$objname" # Unlock the critical section if it was locked if test no != "$need_locks"; then removelist=$lockfile $RM "$lockfile" fi } exit $EXIT_SUCCESS } $opt_help || { test compile = "$opt_mode" && func_mode_compile ${1+"$@"} } func_mode_help () { # We need to display help for each of the modes. case $opt_mode in "") # Generic help is extracted from the usage comments # at the start of this file. func_help ;; clean) $ECHO \ "Usage: $progname [OPTION]... --mode=clean RM [RM-OPTION]... FILE... Remove files from the build directory. RM is the name of the program to use to delete files associated with each FILE (typically '/bin/rm'). RM-OPTIONS are options (such as '-f') to be passed to RM. If FILE is a libtool library, object or program, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; compile) $ECHO \ "Usage: $progname [OPTION]... --mode=compile COMPILE-COMMAND... SOURCEFILE Compile a source file into a libtool library object. This mode accepts the following additional options: -o OUTPUT-FILE set the output file name to OUTPUT-FILE -no-suppress do not suppress compiler output for multiple passes -prefer-pic try to build PIC objects only -prefer-non-pic try to build non-PIC objects only -shared do not build a '.o' file suitable for static linking -static only build a '.o' file suitable for static linking -Wc,FLAG pass FLAG directly to the compiler COMPILE-COMMAND is a command to be used in creating a 'standard' object file from the given SOURCEFILE. The output file name is determined by removing the directory component from SOURCEFILE, then substituting the C source code suffix '.c' with the library object suffix, '.lo'." ;; execute) $ECHO \ "Usage: $progname [OPTION]... --mode=execute COMMAND [ARGS]... Automatically set library path, then run a program. This mode accepts the following additional options: -dlopen FILE add the directory containing FILE to the library path This mode sets the library path environment variable according to '-dlopen' flags. If any of the ARGS are libtool executable wrappers, then they are translated into their corresponding uninstalled binary, and any of their required library directories are added to the library path. Then, COMMAND is executed, with ARGS as arguments." ;; finish) $ECHO \ "Usage: $progname [OPTION]... --mode=finish [LIBDIR]... Complete the installation of libtool libraries. Each LIBDIR is a directory that contains libtool libraries. The commands that this mode executes may require superuser privileges. Use the '--dry-run' option if you just want to see what would be executed." ;; install) $ECHO \ "Usage: $progname [OPTION]... --mode=install INSTALL-COMMAND... Install executables or libraries. INSTALL-COMMAND is the installation command. The first component should be either the 'install' or 'cp' program. The following components of INSTALL-COMMAND are treated specially: -inst-prefix-dir PREFIX-DIR Use PREFIX-DIR as a staging area for installation The rest of the components are interpreted as arguments to that command (only BSD-compatible install options are recognized)." ;; link) $ECHO \ "Usage: $progname [OPTION]... --mode=link LINK-COMMAND... Link object files or libraries together to form another library, or to create an executable program. LINK-COMMAND is a command using the C compiler that you would use to create a program from several object files. The following components of LINK-COMMAND are treated specially: -all-static do not do any dynamic linking at all -avoid-version do not add a version suffix if possible -bindir BINDIR specify path to binaries directory (for systems where libraries must be found in the PATH setting at runtime) -dlopen FILE '-dlpreopen' FILE if it cannot be dlopened at runtime -dlpreopen FILE link in FILE and add its symbols to lt_preloaded_symbols -export-dynamic allow symbols from OUTPUT-FILE to be resolved with dlsym(3) -export-symbols SYMFILE try to export only the symbols listed in SYMFILE -export-symbols-regex REGEX try to export only the symbols matching REGEX -LLIBDIR search LIBDIR for required installed libraries -lNAME OUTPUT-FILE requires the installed library libNAME -module build a library that can dlopened -no-fast-install disable the fast-install mode -no-install link a not-installable executable -no-undefined declare that a library does not refer to external symbols -o OUTPUT-FILE create OUTPUT-FILE from the specified objects -objectlist FILE use a list of object files found in FILE to specify objects -os2dllname NAME force a short DLL name on OS/2 (no effect on other OSes) -precious-files-regex REGEX don't remove output files matching REGEX -release RELEASE specify package release information -rpath LIBDIR the created library will eventually be installed in LIBDIR -R[ ]LIBDIR add LIBDIR to the runtime path of programs and libraries -shared only do dynamic linking of libtool libraries -shrext SUFFIX override the standard shared library file extension -static do not do any dynamic linking of uninstalled libtool libraries -static-libtool-libs do not do any dynamic linking of libtool libraries -version-info CURRENT[:REVISION[:AGE]] specify library version info [each variable defaults to 0] -weak LIBNAME declare that the target provides the LIBNAME interface -Wc,FLAG -Xcompiler FLAG pass linker-specific FLAG directly to the compiler -Wl,FLAG -Xlinker FLAG pass linker-specific FLAG directly to the linker -XCClinker FLAG pass link-specific FLAG to the compiler driver (CC) All other options (arguments beginning with '-') are ignored. Every other argument is treated as a filename. Files ending in '.la' are treated as uninstalled libtool libraries, other files are standard or library object files. If the OUTPUT-FILE ends in '.la', then a libtool library is created, only library objects ('.lo' files) may be specified, and '-rpath' is required, except when creating a convenience library. If OUTPUT-FILE ends in '.a' or '.lib', then a standard library is created using 'ar' and 'ranlib', or on Windows using 'lib'. If OUTPUT-FILE ends in '.lo' or '.$objext', then a reloadable object file is created, otherwise an executable program is created." ;; uninstall) $ECHO \ "Usage: $progname [OPTION]... --mode=uninstall RM [RM-OPTION]... FILE... Remove libraries from an installation directory. RM is the name of the program to use to delete files associated with each FILE (typically '/bin/rm'). RM-OPTIONS are options (such as '-f') to be passed to RM. If FILE is a libtool library, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; *) func_fatal_help "invalid operation mode '$opt_mode'" ;; esac echo $ECHO "Try '$progname --help' for more information about other modes." } # Now that we've collected a possible --mode arg, show help if necessary if $opt_help; then if test : = "$opt_help"; then func_mode_help else { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do func_mode_help done } | $SED -n '1p; 2,$s/^Usage:/ or: /p' { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do echo func_mode_help done } | $SED '1d /^When reporting/,/^Report/{ H d } $x /information about other modes/d /more detailed .*MODE/d s/^Usage:.*--mode=\([^ ]*\) .*/Description of \1 mode:/' fi exit $? fi # func_mode_execute arg... func_mode_execute () { $debug_cmd # The first argument is the command name. cmd=$nonopt test -z "$cmd" && \ func_fatal_help "you must specify a COMMAND" # Handle -dlopen flags immediately. for file in $opt_dlopen; do test -f "$file" \ || func_fatal_help "'$file' is not a file" dir= case $file in *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "'$lib' is not a valid libtool archive" # Read the libtool library. dlname= library_names= func_source "$file" # Skip this library if it cannot be dlopened. if test -z "$dlname"; then # Warn if it was a shared library. test -n "$library_names" && \ func_warning "'$file' was not linked with '-export-dynamic'" continue fi func_dirname "$file" "" "." dir=$func_dirname_result if test -f "$dir/$objdir/$dlname"; then func_append dir "/$objdir" else if test ! -f "$dir/$dlname"; then func_fatal_error "cannot find '$dlname' in '$dir' or '$dir/$objdir'" fi fi ;; *.lo) # Just add the directory containing the .lo file. func_dirname "$file" "" "." dir=$func_dirname_result ;; *) func_warning "'-dlopen' is ignored for non-libtool libraries and objects" continue ;; esac # Get the absolute pathname. absdir=`cd "$dir" && pwd` test -n "$absdir" && dir=$absdir # Now add the directory to shlibpath_var. if eval "test -z \"\$$shlibpath_var\""; then eval "$shlibpath_var=\"\$dir\"" else eval "$shlibpath_var=\"\$dir:\$$shlibpath_var\"" fi done # This variable tells wrapper scripts just to set shlibpath_var # rather than running their programs. libtool_execute_magic=$magic # Check if any of the arguments is a wrapper script. args= for file do case $file in -* | *.la | *.lo ) ;; *) # Do a test to see if this is really a libtool program. if func_ltwrapper_script_p "$file"; then func_source "$file" # Transform arg to wrapped name. file=$progdir/$program elif func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" func_source "$func_ltwrapper_scriptname_result" # Transform arg to wrapped name. file=$progdir/$program fi ;; esac # Quote arguments (to preserve shell metacharacters). func_append_quoted args "$file" done if $opt_dry_run; then # Display what would be done. if test -n "$shlibpath_var"; then eval "\$ECHO \"\$shlibpath_var=\$$shlibpath_var\"" echo "export $shlibpath_var" fi $ECHO "$cmd$args" exit $EXIT_SUCCESS else if test -n "$shlibpath_var"; then # Export the shlibpath_var. eval "export $shlibpath_var" fi # Restore saved environment variables for lt_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test \"\${save_$lt_var+set}\" = set; then $lt_var=\$save_$lt_var; export $lt_var else $lt_unset $lt_var fi" done # Now prepare to actually exec the command. exec_cmd=\$cmd$args fi } test execute = "$opt_mode" && func_mode_execute ${1+"$@"} # func_mode_finish arg... func_mode_finish () { $debug_cmd libs= libdirs= admincmds= for opt in "$nonopt" ${1+"$@"} do if test -d "$opt"; then func_append libdirs " $opt" elif test -f "$opt"; then if func_lalib_unsafe_p "$opt"; then func_append libs " $opt" else func_warning "'$opt' is not a valid libtool archive" fi else func_fatal_error "invalid argument '$opt'" fi done if test -n "$libs"; then if test -n "$lt_sysroot"; then sysroot_regex=`$ECHO "$lt_sysroot" | $SED "$sed_make_literal_regex"` sysroot_cmd="s/\([ ']\)$sysroot_regex/\1/g;" else sysroot_cmd= fi # Remove sysroot references if $opt_dry_run; then for lib in $libs; do echo "removing references to $lt_sysroot and '=' prefixes from $lib" done else tmpdir=`func_mktempdir` for lib in $libs; do $SED -e "$sysroot_cmd s/\([ ']-[LR]\)=/\1/g; s/\([ ']\)=/\1/g" $lib \ > $tmpdir/tmp-la mv -f $tmpdir/tmp-la $lib done ${RM}r "$tmpdir" fi fi if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then for libdir in $libdirs; do if test -n "$finish_cmds"; then # Do each command in the finish commands. func_execute_cmds "$finish_cmds" 'admincmds="$admincmds '"$cmd"'"' fi if test -n "$finish_eval"; then # Do the single finish_eval. eval cmds=\"$finish_eval\" $opt_dry_run || eval "$cmds" || func_append admincmds " $cmds" fi done fi # Exit here if they wanted silent mode. $opt_quiet && exit $EXIT_SUCCESS if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then echo "----------------------------------------------------------------------" echo "Libraries have been installed in:" for libdir in $libdirs; do $ECHO " $libdir" done echo echo "If you ever happen to want to link against installed libraries" echo "in a given directory, LIBDIR, you must either use libtool, and" echo "specify the full pathname of the library, or use the '-LLIBDIR'" echo "flag during linking and do at least one of the following:" if test -n "$shlibpath_var"; then echo " - add LIBDIR to the '$shlibpath_var' environment variable" echo " during execution" fi if test -n "$runpath_var"; then echo " - add LIBDIR to the '$runpath_var' environment variable" echo " during linking" fi if test -n "$hardcode_libdir_flag_spec"; then libdir=LIBDIR eval flag=\"$hardcode_libdir_flag_spec\" $ECHO " - use the '$flag' linker flag" fi if test -n "$admincmds"; then $ECHO " - have your system administrator run these commands:$admincmds" fi if test -f /etc/ld.so.conf; then echo " - have your system administrator add LIBDIR to '/etc/ld.so.conf'" fi echo echo "See any operating system documentation about shared libraries for" case $host in solaris2.[6789]|solaris2.1[0-9]) echo "more information, such as the ld(1), crle(1) and ld.so(8) manual" echo "pages." ;; *) echo "more information, such as the ld(1) and ld.so(8) manual pages." ;; esac echo "----------------------------------------------------------------------" fi exit $EXIT_SUCCESS } test finish = "$opt_mode" && func_mode_finish ${1+"$@"} # func_mode_install arg... func_mode_install () { $debug_cmd # There may be an optional sh(1) argument at the beginning of # install_prog (especially on Windows NT). if test "$SHELL" = "$nonopt" || test /bin/sh = "$nonopt" || # Allow the use of GNU shtool's install command. case $nonopt in *shtool*) :;; *) false;; esac then # Aesthetically quote it. func_quote_for_eval "$nonopt" install_prog="$func_quote_for_eval_result " arg=$1 shift else install_prog= arg=$nonopt fi # The real first argument should be the name of the installation program. # Aesthetically quote it. func_quote_for_eval "$arg" func_append install_prog "$func_quote_for_eval_result" install_shared_prog=$install_prog case " $install_prog " in *[\\\ /]cp\ *) install_cp=: ;; *) install_cp=false ;; esac # We need to accept at least all the BSD install flags. dest= files= opts= prev= install_type= isdir=false stripme= no_mode=: for arg do arg2= if test -n "$dest"; then func_append files " $dest" dest=$arg continue fi case $arg in -d) isdir=: ;; -f) if $install_cp; then :; else prev=$arg fi ;; -g | -m | -o) prev=$arg ;; -s) stripme=" -s" continue ;; -*) ;; *) # If the previous option needed an argument, then skip it. if test -n "$prev"; then if test X-m = "X$prev" && test -n "$install_override_mode"; then arg2=$install_override_mode no_mode=false fi prev= else dest=$arg continue fi ;; esac # Aesthetically quote the argument. func_quote_for_eval "$arg" func_append install_prog " $func_quote_for_eval_result" if test -n "$arg2"; then func_quote_for_eval "$arg2" fi func_append install_shared_prog " $func_quote_for_eval_result" done test -z "$install_prog" && \ func_fatal_help "you must specify an install program" test -n "$prev" && \ func_fatal_help "the '$prev' option requires an argument" if test -n "$install_override_mode" && $no_mode; then if $install_cp; then :; else func_quote_for_eval "$install_override_mode" func_append install_shared_prog " -m $func_quote_for_eval_result" fi fi if test -z "$files"; then if test -z "$dest"; then func_fatal_help "no file or destination specified" else func_fatal_help "you must specify a destination" fi fi # Strip any trailing slash from the destination. func_stripname '' '/' "$dest" dest=$func_stripname_result # Check to see that the destination is a directory. test -d "$dest" && isdir=: if $isdir; then destdir=$dest destname= else func_dirname_and_basename "$dest" "" "." destdir=$func_dirname_result destname=$func_basename_result # Not a directory, so check to see that there is only one file specified. set dummy $files; shift test "$#" -gt 1 && \ func_fatal_help "'$dest' is not a directory" fi case $destdir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) for file in $files; do case $file in *.lo) ;; *) func_fatal_help "'$destdir' must be an absolute directory name" ;; esac done ;; esac # This variable tells wrapper scripts just to set variables rather # than running their programs. libtool_install_magic=$magic staticlibs= future_libdirs= current_libdirs= for file in $files; do # Do each installation. case $file in *.$libext) # Do the static libraries later. func_append staticlibs " $file" ;; *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "'$file' is not a valid libtool archive" library_names= old_library= relink_command= func_source "$file" # Add the libdir to current_libdirs if it is the destination. if test "X$destdir" = "X$libdir"; then case "$current_libdirs " in *" $libdir "*) ;; *) func_append current_libdirs " $libdir" ;; esac else # Note the libdir as a future libdir. case "$future_libdirs " in *" $libdir "*) ;; *) func_append future_libdirs " $libdir" ;; esac fi func_dirname "$file" "/" "" dir=$func_dirname_result func_append dir "$objdir" if test -n "$relink_command"; then # Determine the prefix the user has applied to our future dir. inst_prefix_dir=`$ECHO "$destdir" | $SED -e "s%$libdir\$%%"` # Don't allow the user to place us outside of our expected # location b/c this prevents finding dependent libraries that # are installed to the same prefix. # At present, this check doesn't affect windows .dll's that # are installed into $libdir/../bin (currently, that works fine) # but it's something to keep an eye on. test "$inst_prefix_dir" = "$destdir" && \ func_fatal_error "error: cannot install '$file' to a directory not ending in $libdir" if test -n "$inst_prefix_dir"; then # Stick the inst_prefix_dir data into the link command. relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%-inst-prefix-dir $inst_prefix_dir%"` else relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%%"` fi func_warning "relinking '$file'" func_show_eval "$relink_command" \ 'func_fatal_error "error: relink '\''$file'\'' with the above command before installing it"' fi # See the names of the shared library. set dummy $library_names; shift if test -n "$1"; then realname=$1 shift srcname=$realname test -n "$relink_command" && srcname=${realname}T # Install the shared library and build the symlinks. func_show_eval "$install_shared_prog $dir/$srcname $destdir/$realname" \ 'exit $?' tstripme=$stripme case $host_os in cygwin* | mingw* | pw32* | cegcc*) case $realname in *.dll.a) tstripme= ;; esac ;; os2*) case $realname in *_dll.a) tstripme= ;; esac ;; esac if test -n "$tstripme" && test -n "$striplib"; then func_show_eval "$striplib $destdir/$realname" 'exit $?' fi if test "$#" -gt 0; then # Delete the old symlinks, and create new ones. # Try 'ln -sf' first, because the 'ln' binary might depend on # the symlink we replace! Solaris /bin/ln does not understand -f, # so we also need to try rm && ln -s. for linkname do test "$linkname" != "$realname" \ && func_show_eval "(cd $destdir && { $LN_S -f $realname $linkname || { $RM $linkname && $LN_S $realname $linkname; }; })" done fi # Do each command in the postinstall commands. lib=$destdir/$realname func_execute_cmds "$postinstall_cmds" 'exit $?' fi # Install the pseudo-library for information purposes. func_basename "$file" name=$func_basename_result instname=$dir/${name}i func_show_eval "$install_prog $instname $destdir/$name" 'exit $?' # Maybe install the static library, too. test -n "$old_library" && func_append staticlibs " $dir/$old_library" ;; *.lo) # Install (i.e. copy) a libtool object. # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile=$destdir/$destname else func_basename "$file" destfile=$func_basename_result destfile=$destdir/$destfile fi # Deduce the name of the destination old-style object file. case $destfile in *.lo) func_lo2o "$destfile" staticdest=$func_lo2o_result ;; *.$objext) staticdest=$destfile destfile= ;; *) func_fatal_help "cannot copy a libtool object to '$destfile'" ;; esac # Install the libtool object if requested. test -n "$destfile" && \ func_show_eval "$install_prog $file $destfile" 'exit $?' # Install the old object if enabled. if test yes = "$build_old_libs"; then # Deduce the name of the old-style object file. func_lo2o "$file" staticobj=$func_lo2o_result func_show_eval "$install_prog \$staticobj \$staticdest" 'exit $?' fi exit $EXIT_SUCCESS ;; *) # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile=$destdir/$destname else func_basename "$file" destfile=$func_basename_result destfile=$destdir/$destfile fi # If the file is missing, and there is a .exe on the end, strip it # because it is most likely a libtool script we actually want to # install stripped_ext= case $file in *.exe) if test ! -f "$file"; then func_stripname '' '.exe' "$file" file=$func_stripname_result stripped_ext=.exe fi ;; esac # Do a test to see if this is really a libtool program. case $host in *cygwin* | *mingw*) if func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" wrapper=$func_ltwrapper_scriptname_result else func_stripname '' '.exe' "$file" wrapper=$func_stripname_result fi ;; *) wrapper=$file ;; esac if func_ltwrapper_script_p "$wrapper"; then notinst_deplibs= relink_command= func_source "$wrapper" # Check the variables that should have been set. test -z "$generated_by_libtool_version" && \ func_fatal_error "invalid libtool wrapper script '$wrapper'" finalize=: for lib in $notinst_deplibs; do # Check to see that each library is installed. libdir= if test -f "$lib"; then func_source "$lib" fi libfile=$libdir/`$ECHO "$lib" | $SED 's%^.*/%%g'` if test -n "$libdir" && test ! -f "$libfile"; then func_warning "'$lib' has not been installed in '$libdir'" finalize=false fi done relink_command= func_source "$wrapper" outputname= if test no = "$fast_install" && test -n "$relink_command"; then $opt_dry_run || { if $finalize; then tmpdir=`func_mktempdir` func_basename "$file$stripped_ext" file=$func_basename_result outputname=$tmpdir/$file # Replace the output file specification. relink_command=`$ECHO "$relink_command" | $SED 's%@OUTPUT@%'"$outputname"'%g'` $opt_quiet || { func_quote_for_expand "$relink_command" eval "func_echo $func_quote_for_expand_result" } if eval "$relink_command"; then : else func_error "error: relink '$file' with the above command before installing it" $opt_dry_run || ${RM}r "$tmpdir" continue fi file=$outputname else func_warning "cannot relink '$file'" fi } else # Install the binary that we compiled earlier. file=`$ECHO "$file$stripped_ext" | $SED "s%\([^/]*\)$%$objdir/\1%"` fi fi # remove .exe since cygwin /usr/bin/install will append another # one anyway case $install_prog,$host in */usr/bin/install*,*cygwin*) case $file:$destfile in *.exe:*.exe) # this is ok ;; *.exe:*) destfile=$destfile.exe ;; *:*.exe) func_stripname '' '.exe' "$destfile" destfile=$func_stripname_result ;; esac ;; esac func_show_eval "$install_prog\$stripme \$file \$destfile" 'exit $?' $opt_dry_run || if test -n "$outputname"; then ${RM}r "$tmpdir" fi ;; esac done for file in $staticlibs; do func_basename "$file" name=$func_basename_result # Set up the ranlib parameters. oldlib=$destdir/$name func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result func_show_eval "$install_prog \$file \$oldlib" 'exit $?' if test -n "$stripme" && test -n "$old_striplib"; then func_show_eval "$old_striplib $tool_oldlib" 'exit $?' fi # Do each command in the postinstall commands. func_execute_cmds "$old_postinstall_cmds" 'exit $?' done test -n "$future_libdirs" && \ func_warning "remember to run '$progname --finish$future_libdirs'" if test -n "$current_libdirs"; then # Maybe just do a dry run. $opt_dry_run && current_libdirs=" -n$current_libdirs" exec_cmd='$SHELL "$progpath" $preserve_args --finish$current_libdirs' else exit $EXIT_SUCCESS fi } test install = "$opt_mode" && func_mode_install ${1+"$@"} # func_generate_dlsyms outputname originator pic_p # Extract symbols from dlprefiles and create ${outputname}S.o with # a dlpreopen symbol table. func_generate_dlsyms () { $debug_cmd my_outputname=$1 my_originator=$2 my_pic_p=${3-false} my_prefix=`$ECHO "$my_originator" | $SED 's%[^a-zA-Z0-9]%_%g'` my_dlsyms= if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then if test -n "$NM" && test -n "$global_symbol_pipe"; then my_dlsyms=${my_outputname}S.c else func_error "not configured to extract global symbols from dlpreopened files" fi fi if test -n "$my_dlsyms"; then case $my_dlsyms in "") ;; *.c) # Discover the nlist of each of the dlfiles. nlist=$output_objdir/$my_outputname.nm func_show_eval "$RM $nlist ${nlist}S ${nlist}T" # Parse the name list into a source file. func_verbose "creating $output_objdir/$my_dlsyms" $opt_dry_run || $ECHO > "$output_objdir/$my_dlsyms" "\ /* $my_dlsyms - symbol resolution table for '$my_outputname' dlsym emulation. */ /* Generated by $PROGRAM (GNU $PACKAGE) $VERSION */ #ifdef __cplusplus extern \"C\" { #endif #if defined __GNUC__ && (((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4)) || (__GNUC__ > 4)) #pragma GCC diagnostic ignored \"-Wstrict-prototypes\" #endif /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif #define STREQ(s1, s2) (strcmp ((s1), (s2)) == 0) /* External symbol declarations for the compiler. */\ " if test yes = "$dlself"; then func_verbose "generating symbol list for '$output'" $opt_dry_run || echo ': @PROGRAM@ ' > "$nlist" # Add our own program objects to the symbol list. progfiles=`$ECHO "$objs$old_deplibs" | $SP2NL | $SED "$lo2o" | $NL2SP` for progfile in $progfiles; do func_to_tool_file "$progfile" func_convert_file_msys_to_w32 func_verbose "extracting global C symbols from '$func_to_tool_file_result'" $opt_dry_run || eval "$NM $func_to_tool_file_result | $global_symbol_pipe >> '$nlist'" done if test -n "$exclude_expsyms"; then $opt_dry_run || { eval '$EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi if test -n "$export_symbols_regex"; then $opt_dry_run || { eval '$EGREP -e "$export_symbols_regex" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi # Prepare the list of exported symbols if test -z "$export_symbols"; then export_symbols=$output_objdir/$outputname.exp $opt_dry_run || { $RM $export_symbols eval "$SED -n -e '/^: @PROGRAM@ $/d' -e 's/^.* \(.*\)$/\1/p' "'< "$nlist" > "$export_symbols"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$export_symbols" >> "$output_objdir/$outputname.def"' ;; esac } else $opt_dry_run || { eval "$SED -e 's/\([].[*^$]\)/\\\\\1/g' -e 's/^/ /' -e 's/$/$/'"' < "$export_symbols" > "$output_objdir/$outputname.exp"' eval '$GREP -f "$output_objdir/$outputname.exp" < "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$nlist" >> "$output_objdir/$outputname.def"' ;; esac } fi fi for dlprefile in $dlprefiles; do func_verbose "extracting global C symbols from '$dlprefile'" func_basename "$dlprefile" name=$func_basename_result case $host in *cygwin* | *mingw* | *cegcc* ) # if an import library, we need to obtain dlname if func_win32_import_lib_p "$dlprefile"; then func_tr_sh "$dlprefile" eval "curr_lafile=\$libfile_$func_tr_sh_result" dlprefile_dlbasename= if test -n "$curr_lafile" && func_lalib_p "$curr_lafile"; then # Use subshell, to avoid clobbering current variable values dlprefile_dlname=`source "$curr_lafile" && echo "$dlname"` if test -n "$dlprefile_dlname"; then func_basename "$dlprefile_dlname" dlprefile_dlbasename=$func_basename_result else # no lafile. user explicitly requested -dlpreopen . $sharedlib_from_linklib_cmd "$dlprefile" dlprefile_dlbasename=$sharedlib_from_linklib_result fi fi $opt_dry_run || { if test -n "$dlprefile_dlbasename"; then eval '$ECHO ": $dlprefile_dlbasename" >> "$nlist"' else func_warning "Could not compute DLL name from $name" eval '$ECHO ": $name " >> "$nlist"' fi func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe | $SED -e '/I __imp/d' -e 's/I __nm_/D /;s/_nm__//' >> '$nlist'" } else # not an import lib $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } fi ;; *) $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } ;; esac done $opt_dry_run || { # Make sure we have at least an empty file. test -f "$nlist" || : > "$nlist" if test -n "$exclude_expsyms"; then $EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T $MV "$nlist"T "$nlist" fi # Try sorting and uniquifying the output. if $GREP -v "^: " < "$nlist" | if sort -k 3 /dev/null 2>&1; then sort -k 3 else sort +2 fi | uniq > "$nlist"S; then : else $GREP -v "^: " < "$nlist" > "$nlist"S fi if test -f "$nlist"S; then eval "$global_symbol_to_cdecl"' < "$nlist"S >> "$output_objdir/$my_dlsyms"' else echo '/* NONE */' >> "$output_objdir/$my_dlsyms" fi func_show_eval '$RM "${nlist}I"' if test -n "$global_symbol_to_import"; then eval "$global_symbol_to_import"' < "$nlist"S > "$nlist"I' fi echo >> "$output_objdir/$my_dlsyms" "\ /* The mapping between symbol names and symbols. */ typedef struct { const char *name; void *address; } lt_dlsymlist; extern LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[];\ " if test -s "$nlist"I; then echo >> "$output_objdir/$my_dlsyms" "\ static void lt_syminit(void) { LT_DLSYM_CONST lt_dlsymlist *symbol = lt_${my_prefix}_LTX_preloaded_symbols; for (; symbol->name; ++symbol) {" $SED 's/.*/ if (STREQ (symbol->name, \"&\")) symbol->address = (void *) \&&;/' < "$nlist"I >> "$output_objdir/$my_dlsyms" echo >> "$output_objdir/$my_dlsyms" "\ } }" fi echo >> "$output_objdir/$my_dlsyms" "\ LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[] = { {\"$my_originator\", (void *) 0}," if test -s "$nlist"I; then echo >> "$output_objdir/$my_dlsyms" "\ {\"@INIT@\", (void *) <_syminit}," fi case $need_lib_prefix in no) eval "$global_symbol_to_c_name_address" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; *) eval "$global_symbol_to_c_name_address_lib_prefix" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; esac echo >> "$output_objdir/$my_dlsyms" "\ {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt_${my_prefix}_LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif\ " } # !$opt_dry_run pic_flag_for_symtable= case "$compile_command " in *" -static "*) ;; *) case $host in # compiling the symbol table file with pic_flag works around # a FreeBSD bug that causes programs to crash when -lm is # linked before any other PIC object. But we must not use # pic_flag when linking with -static. The problem exists in # FreeBSD 2.2.6 and is fixed in FreeBSD 3.1. *-*-freebsd2.*|*-*-freebsd3.0*|*-*-freebsdelf3.0*) pic_flag_for_symtable=" $pic_flag -DFREEBSD_WORKAROUND" ;; *-*-hpux*) pic_flag_for_symtable=" $pic_flag" ;; *) $my_pic_p && pic_flag_for_symtable=" $pic_flag" ;; esac ;; esac symtab_cflags= for arg in $LTCFLAGS; do case $arg in -pie | -fpie | -fPIE) ;; *) func_append symtab_cflags " $arg" ;; esac done # Now compile the dynamic symbol file. func_show_eval '(cd $output_objdir && $LTCC$symtab_cflags -c$no_builtin_flag$pic_flag_for_symtable "$my_dlsyms")' 'exit $?' # Clean up the generated files. func_show_eval '$RM "$output_objdir/$my_dlsyms" "$nlist" "${nlist}S" "${nlist}T" "${nlist}I"' # Transform the symbol file into the correct name. symfileobj=$output_objdir/${my_outputname}S.$objext case $host in *cygwin* | *mingw* | *cegcc* ) if test -f "$output_objdir/$my_outputname.def"; then compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` else compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` fi ;; *) compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` ;; esac ;; *) func_fatal_error "unknown suffix for '$my_dlsyms'" ;; esac else # We keep going just in case the user didn't refer to # lt_preloaded_symbols. The linker will fail if global_symbol_pipe # really was required. # Nullify the symbol file. compile_command=`$ECHO "$compile_command" | $SED "s% @SYMFILE@%%"` finalize_command=`$ECHO "$finalize_command" | $SED "s% @SYMFILE@%%"` fi } # func_cygming_gnu_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is a GNU/binutils-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_gnu_implib_p () { $debug_cmd func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_gnu_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $EGREP ' (_head_[A-Za-z0-9_]+_[ad]l*|[A-Za-z0-9_]+_[ad]l*_iname)$'` test -n "$func_cygming_gnu_implib_tmp" } # func_cygming_ms_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is an MS-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_ms_implib_p () { $debug_cmd func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_ms_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $GREP '_NULL_IMPORT_DESCRIPTOR'` test -n "$func_cygming_ms_implib_tmp" } # func_win32_libid arg # return the library type of file 'arg' # # Need a lot of goo to handle *both* DLLs and import libs # Has to be a shell function in order to 'eat' the argument # that is supplied when $file_magic_command is called. # Despite the name, also deal with 64 bit binaries. func_win32_libid () { $debug_cmd win32_libid_type=unknown win32_fileres=`file -L $1 2>/dev/null` case $win32_fileres in *ar\ archive\ import\ library*) # definitely import win32_libid_type="x86 archive import" ;; *ar\ archive*) # could be an import, or static # Keep the egrep pattern in sync with the one in _LT_CHECK_MAGIC_METHOD. if eval $OBJDUMP -f $1 | $SED -e '10q' 2>/dev/null | $EGREP 'file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' >/dev/null; then case $nm_interface in "MS dumpbin") if func_cygming_ms_implib_p "$1" || func_cygming_gnu_implib_p "$1" then win32_nmres=import else win32_nmres= fi ;; *) func_to_tool_file "$1" func_convert_file_msys_to_w32 win32_nmres=`eval $NM -f posix -A \"$func_to_tool_file_result\" | $SED -n -e ' 1,100{ / I /{ s|.*|import| p q } }'` ;; esac case $win32_nmres in import*) win32_libid_type="x86 archive import";; *) win32_libid_type="x86 archive static";; esac fi ;; *DLL*) win32_libid_type="x86 DLL" ;; *executable*) # but shell scripts are "executable" too... case $win32_fileres in *MS\ Windows\ PE\ Intel*) win32_libid_type="x86 DLL" ;; esac ;; esac $ECHO "$win32_libid_type" } # func_cygming_dll_for_implib ARG # # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib () { $debug_cmd sharedlib_from_linklib_result=`$DLLTOOL --identify-strict --identify "$1"` } # func_cygming_dll_for_implib_fallback_core SECTION_NAME LIBNAMEs # # The is the core of a fallback implementation of a # platform-specific function to extract the name of the # DLL associated with the specified import library LIBNAME. # # SECTION_NAME is either .idata$6 or .idata$7, depending # on the platform and compiler that created the implib. # # Echos the name of the DLL associated with the # specified import library. func_cygming_dll_for_implib_fallback_core () { $debug_cmd match_literal=`$ECHO "$1" | $SED "$sed_make_literal_regex"` $OBJDUMP -s --section "$1" "$2" 2>/dev/null | $SED '/^Contents of section '"$match_literal"':/{ # Place marker at beginning of archive member dllname section s/.*/====MARK====/ p d } # These lines can sometimes be longer than 43 characters, but # are always uninteresting /:[ ]*file format pe[i]\{,1\}-/d /^In archive [^:]*:/d # Ensure marker is printed /^====MARK====/p # Remove all lines with less than 43 characters /^.\{43\}/!d # From remaining lines, remove first 43 characters s/^.\{43\}//' | $SED -n ' # Join marker and all lines until next marker into a single line /^====MARK====/ b para H $ b para b :para x s/\n//g # Remove the marker s/^====MARK====// # Remove trailing dots and whitespace s/[\. \t]*$// # Print /./p' | # we now have a list, one entry per line, of the stringified # contents of the appropriate section of all members of the # archive that possess that section. Heuristic: eliminate # all those that have a first or second character that is # a '.' (that is, objdump's representation of an unprintable # character.) This should work for all archives with less than # 0x302f exports -- but will fail for DLLs whose name actually # begins with a literal '.' or a single character followed by # a '.'. # # Of those that remain, print the first one. $SED -e '/^\./d;/^.\./d;q' } # func_cygming_dll_for_implib_fallback ARG # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # # This fallback implementation is for use when $DLLTOOL # does not support the --identify-strict option. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib_fallback () { $debug_cmd if func_cygming_gnu_implib_p "$1"; then # binutils import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$7' "$1"` elif func_cygming_ms_implib_p "$1"; then # ms-generated import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$6' "$1"` else # unknown sharedlib_from_linklib_result= fi } # func_extract_an_archive dir oldlib func_extract_an_archive () { $debug_cmd f_ex_an_ar_dir=$1; shift f_ex_an_ar_oldlib=$1 if test yes = "$lock_old_archive_extraction"; then lockfile=$f_ex_an_ar_oldlib.lock until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done fi func_show_eval "(cd \$f_ex_an_ar_dir && $AR x \"\$f_ex_an_ar_oldlib\")" \ 'stat=$?; rm -f "$lockfile"; exit $stat' if test yes = "$lock_old_archive_extraction"; then $opt_dry_run || rm -f "$lockfile" fi if ($AR t "$f_ex_an_ar_oldlib" | sort | sort -uc >/dev/null 2>&1); then : else func_fatal_error "object name conflicts in archive: $f_ex_an_ar_dir/$f_ex_an_ar_oldlib" fi } # func_extract_archives gentop oldlib ... func_extract_archives () { $debug_cmd my_gentop=$1; shift my_oldlibs=${1+"$@"} my_oldobjs= my_xlib= my_xabs= my_xdir= for my_xlib in $my_oldlibs; do # Extract the objects. case $my_xlib in [\\/]* | [A-Za-z]:[\\/]*) my_xabs=$my_xlib ;; *) my_xabs=`pwd`"/$my_xlib" ;; esac func_basename "$my_xlib" my_xlib=$func_basename_result my_xlib_u=$my_xlib while :; do case " $extracted_archives " in *" $my_xlib_u "*) func_arith $extracted_serial + 1 extracted_serial=$func_arith_result my_xlib_u=lt$extracted_serial-$my_xlib ;; *) break ;; esac done extracted_archives="$extracted_archives $my_xlib_u" my_xdir=$my_gentop/$my_xlib_u func_mkdir_p "$my_xdir" case $host in *-darwin*) func_verbose "Extracting $my_xabs" # Do not bother doing anything if just a dry run $opt_dry_run || { darwin_orig_dir=`pwd` cd $my_xdir || exit $? darwin_archive=$my_xabs darwin_curdir=`pwd` func_basename "$darwin_archive" darwin_base_archive=$func_basename_result darwin_arches=`$LIPO -info "$darwin_archive" 2>/dev/null | $GREP Architectures 2>/dev/null || true` if test -n "$darwin_arches"; then darwin_arches=`$ECHO "$darwin_arches" | $SED -e 's/.*are://'` darwin_arch= func_verbose "$darwin_base_archive has multiple architectures $darwin_arches" for darwin_arch in $darwin_arches; do func_mkdir_p "unfat-$$/$darwin_base_archive-$darwin_arch" $LIPO -thin $darwin_arch -output "unfat-$$/$darwin_base_archive-$darwin_arch/$darwin_base_archive" "$darwin_archive" cd "unfat-$$/$darwin_base_archive-$darwin_arch" func_extract_an_archive "`pwd`" "$darwin_base_archive" cd "$darwin_curdir" $RM "unfat-$$/$darwin_base_archive-$darwin_arch/$darwin_base_archive" done # $darwin_arches ## Okay now we've a bunch of thin objects, gotta fatten them up :) darwin_filelist=`find unfat-$$ -type f -name \*.o -print -o -name \*.lo -print | $SED -e "$sed_basename" | sort -u` darwin_file= darwin_files= for darwin_file in $darwin_filelist; do darwin_files=`find unfat-$$ -name $darwin_file -print | sort | $NL2SP` $LIPO -create -output "$darwin_file" $darwin_files done # $darwin_filelist $RM -rf unfat-$$ cd "$darwin_orig_dir" else cd $darwin_orig_dir func_extract_an_archive "$my_xdir" "$my_xabs" fi # $darwin_arches } # !$opt_dry_run ;; *) func_extract_an_archive "$my_xdir" "$my_xabs" ;; esac my_oldobjs="$my_oldobjs "`find $my_xdir -name \*.$objext -print -o -name \*.lo -print | sort | $NL2SP` done func_extract_archives_result=$my_oldobjs } # func_emit_wrapper [arg=no] # # Emit a libtool wrapper script on stdout. # Don't directly open a file because we may want to # incorporate the script contents within a cygwin/mingw # wrapper executable. Must ONLY be called from within # func_mode_link because it depends on a number of variables # set therein. # # ARG is the value that the WRAPPER_SCRIPT_BELONGS_IN_OBJDIR # variable will take. If 'yes', then the emitted script # will assume that the directory where it is stored is # the $objdir directory. This is a cygwin/mingw-specific # behavior. func_emit_wrapper () { func_emit_wrapper_arg1=${1-no} $ECHO "\ #! $SHELL # $output - temporary wrapper script for $objdir/$outputname # Generated by $PROGRAM (GNU $PACKAGE) $VERSION # # The $output program cannot be directly executed until all the libtool # libraries that it depends on are installed. # # This wrapper script should never be moved out of the build directory. # If it is, it will not operate correctly. # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='$sed_quote_subst' # Be Bourne compatible if test -n \"\${ZSH_VERSION+set}\" && (emulate sh) >/dev/null 2>&1; then emulate sh NULLCMD=: # Zsh 3.x and 4.x performs word splitting on \${1+\"\$@\"}, which # is contrary to our usage. Disable this feature. alias -g '\${1+\"\$@\"}'='\"\$@\"' setopt NO_GLOB_SUBST else case \`(set -o) 2>/dev/null\` in *posix*) set -o posix;; esac fi BIN_SH=xpg4; export BIN_SH # for Tru64 DUALCASE=1; export DUALCASE # for MKS sh # The HP-UX ksh and POSIX shell print the target directory to stdout # if CDPATH is set. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH relink_command=\"$relink_command\" # This environment variable determines our operation mode. if test \"\$libtool_install_magic\" = \"$magic\"; then # install mode needs the following variables: generated_by_libtool_version='$macro_version' notinst_deplibs='$notinst_deplibs' else # When we are sourced in execute mode, \$file and \$ECHO are already set. if test \"\$libtool_execute_magic\" != \"$magic\"; then file=\"\$0\"" qECHO=`$ECHO "$ECHO" | $SED "$sed_quote_subst"` $ECHO "\ # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } ECHO=\"$qECHO\" fi # Very basic option parsing. These options are (a) specific to # the libtool wrapper, (b) are identical between the wrapper # /script/ and the wrapper /executable/ that is used only on # windows platforms, and (c) all begin with the string "--lt-" # (application programs are unlikely to have options that match # this pattern). # # There are only two supported options: --lt-debug and # --lt-dump-script. There is, deliberately, no --lt-help. # # The first argument to this parsing function should be the # script's $0 value, followed by "$@". lt_option_debug= func_parse_lt_options () { lt_script_arg0=\$0 shift for lt_opt do case \"\$lt_opt\" in --lt-debug) lt_option_debug=1 ;; --lt-dump-script) lt_dump_D=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%/[^/]*$%%'\` test \"X\$lt_dump_D\" = \"X\$lt_script_arg0\" && lt_dump_D=. lt_dump_F=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%^.*/%%'\` cat \"\$lt_dump_D/\$lt_dump_F\" exit 0 ;; --lt-*) \$ECHO \"Unrecognized --lt- option: '\$lt_opt'\" 1>&2 exit 1 ;; esac done # Print the debug banner immediately: if test -n \"\$lt_option_debug\"; then echo \"$outputname:$output:\$LINENO: libtool wrapper (GNU $PACKAGE) $VERSION\" 1>&2 fi } # Used when --lt-debug. Prints its arguments to stdout # (redirection is the responsibility of the caller) func_lt_dump_args () { lt_dump_args_N=1; for lt_arg do \$ECHO \"$outputname:$output:\$LINENO: newargv[\$lt_dump_args_N]: \$lt_arg\" lt_dump_args_N=\`expr \$lt_dump_args_N + 1\` done } # Core function for launching the target application func_exec_program_core () { " case $host in # Backslashes separate directories on plain windows *-*-mingw | *-*-os2* | *-cegcc*) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"$outputname:$output:\$LINENO: newargv[0]: \$progdir\\\\\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir\\\\\$program\" \${1+\"\$@\"} " ;; *) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"$outputname:$output:\$LINENO: newargv[0]: \$progdir/\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir/\$program\" \${1+\"\$@\"} " ;; esac $ECHO "\ \$ECHO \"\$0: cannot exec \$program \$*\" 1>&2 exit 1 } # A function to encapsulate launching the target application # Strips options in the --lt-* namespace from \$@ and # launches target application with the remaining arguments. func_exec_program () { case \" \$* \" in *\\ --lt-*) for lt_wr_arg do case \$lt_wr_arg in --lt-*) ;; *) set x \"\$@\" \"\$lt_wr_arg\"; shift;; esac shift done ;; esac func_exec_program_core \${1+\"\$@\"} } # Parse options func_parse_lt_options \"\$0\" \${1+\"\$@\"} # Find the directory that this script lives in. thisdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*$%%'\` test \"x\$thisdir\" = \"x\$file\" && thisdir=. # Follow symbolic links until we get to the real thisdir. file=\`ls -ld \"\$file\" | $SED -n 's/.*-> //p'\` while test -n \"\$file\"; do destdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*\$%%'\` # If there was a directory component, then change thisdir. if test \"x\$destdir\" != \"x\$file\"; then case \"\$destdir\" in [\\\\/]* | [A-Za-z]:[\\\\/]*) thisdir=\"\$destdir\" ;; *) thisdir=\"\$thisdir/\$destdir\" ;; esac fi file=\`\$ECHO \"\$file\" | $SED 's%^.*/%%'\` file=\`ls -ld \"\$thisdir/\$file\" | $SED -n 's/.*-> //p'\` done # Usually 'no', except on cygwin/mingw when embedded into # the cwrapper. WRAPPER_SCRIPT_BELONGS_IN_OBJDIR=$func_emit_wrapper_arg1 if test \"\$WRAPPER_SCRIPT_BELONGS_IN_OBJDIR\" = \"yes\"; then # special case for '.' if test \"\$thisdir\" = \".\"; then thisdir=\`pwd\` fi # remove .libs from thisdir case \"\$thisdir\" in *[\\\\/]$objdir ) thisdir=\`\$ECHO \"\$thisdir\" | $SED 's%[\\\\/][^\\\\/]*$%%'\` ;; $objdir ) thisdir=. ;; esac fi # Try to get the absolute directory name. absdir=\`cd \"\$thisdir\" && pwd\` test -n \"\$absdir\" && thisdir=\"\$absdir\" " if test yes = "$fast_install"; then $ECHO "\ program=lt-'$outputname'$exeext progdir=\"\$thisdir/$objdir\" if test ! -f \"\$progdir/\$program\" || { file=\`ls -1dt \"\$progdir/\$program\" \"\$progdir/../\$program\" 2>/dev/null | $SED 1q\`; \\ test \"X\$file\" != \"X\$progdir/\$program\"; }; then file=\"\$\$-\$program\" if test ! -d \"\$progdir\"; then $MKDIR \"\$progdir\" else $RM \"\$progdir/\$file\" fi" $ECHO "\ # relink executable if necessary if test -n \"\$relink_command\"; then if relink_command_output=\`eval \$relink_command 2>&1\`; then : else \$ECHO \"\$relink_command_output\" >&2 $RM \"\$progdir/\$file\" exit 1 fi fi $MV \"\$progdir/\$file\" \"\$progdir/\$program\" 2>/dev/null || { $RM \"\$progdir/\$program\"; $MV \"\$progdir/\$file\" \"\$progdir/\$program\"; } $RM \"\$progdir/\$file\" fi" else $ECHO "\ program='$outputname' progdir=\"\$thisdir/$objdir\" " fi $ECHO "\ if test -f \"\$progdir/\$program\"; then" # fixup the dll searchpath if we need to. # # Fix the DLL searchpath if we need to. Do this before prepending # to shlibpath, because on Windows, both are PATH and uninstalled # libraries must come first. if test -n "$dllsearchpath"; then $ECHO "\ # Add the dll search path components to the executable PATH PATH=$dllsearchpath:\$PATH " fi # Export our shlibpath_var if we have one. if test yes = "$shlibpath_overrides_runpath" && test -n "$shlibpath_var" && test -n "$temp_rpath"; then $ECHO "\ # Add our own library path to $shlibpath_var $shlibpath_var=\"$temp_rpath\$$shlibpath_var\" # Some systems cannot cope with colon-terminated $shlibpath_var # The second colon is a workaround for a bug in BeOS R4 sed $shlibpath_var=\`\$ECHO \"\$$shlibpath_var\" | $SED 's/::*\$//'\` export $shlibpath_var " fi $ECHO "\ if test \"\$libtool_execute_magic\" != \"$magic\"; then # Run the actual program with our arguments. func_exec_program \${1+\"\$@\"} fi else # The program doesn't exist. \$ECHO \"\$0: error: '\$progdir/\$program' does not exist\" 1>&2 \$ECHO \"This script is just a wrapper for \$program.\" 1>&2 \$ECHO \"See the $PACKAGE documentation for more information.\" 1>&2 exit 1 fi fi\ " } # func_emit_cwrapperexe_src # emit the source code for a wrapper executable on stdout # Must ONLY be called from within func_mode_link because # it depends on a number of variable set therein. func_emit_cwrapperexe_src () { cat < #include #ifdef _MSC_VER # include # include # include #else # include # include # ifdef __CYGWIN__ # include # endif #endif #include #include #include #include #include #include #include #include #define STREQ(s1, s2) (strcmp ((s1), (s2)) == 0) /* declarations of non-ANSI functions */ #if defined __MINGW32__ # ifdef __STRICT_ANSI__ int _putenv (const char *); # endif #elif defined __CYGWIN__ # ifdef __STRICT_ANSI__ char *realpath (const char *, char *); int putenv (char *); int setenv (const char *, const char *, int); # endif /* #elif defined other_platform || defined ... */ #endif /* portability defines, excluding path handling macros */ #if defined _MSC_VER # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv # define S_IXUSR _S_IEXEC #elif defined __MINGW32__ # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv #elif defined __CYGWIN__ # define HAVE_SETENV # define FOPEN_WB "wb" /* #elif defined other platforms ... */ #endif #if defined PATH_MAX # define LT_PATHMAX PATH_MAX #elif defined MAXPATHLEN # define LT_PATHMAX MAXPATHLEN #else # define LT_PATHMAX 1024 #endif #ifndef S_IXOTH # define S_IXOTH 0 #endif #ifndef S_IXGRP # define S_IXGRP 0 #endif /* path handling portability macros */ #ifndef DIR_SEPARATOR # define DIR_SEPARATOR '/' # define PATH_SEPARATOR ':' #endif #if defined _WIN32 || defined __MSDOS__ || defined __DJGPP__ || \ defined __OS2__ # define HAVE_DOS_BASED_FILE_SYSTEM # define FOPEN_WB "wb" # ifndef DIR_SEPARATOR_2 # define DIR_SEPARATOR_2 '\\' # endif # ifndef PATH_SEPARATOR_2 # define PATH_SEPARATOR_2 ';' # endif #endif #ifndef DIR_SEPARATOR_2 # define IS_DIR_SEPARATOR(ch) ((ch) == DIR_SEPARATOR) #else /* DIR_SEPARATOR_2 */ # define IS_DIR_SEPARATOR(ch) \ (((ch) == DIR_SEPARATOR) || ((ch) == DIR_SEPARATOR_2)) #endif /* DIR_SEPARATOR_2 */ #ifndef PATH_SEPARATOR_2 # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR) #else /* PATH_SEPARATOR_2 */ # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR_2) #endif /* PATH_SEPARATOR_2 */ #ifndef FOPEN_WB # define FOPEN_WB "w" #endif #ifndef _O_BINARY # define _O_BINARY 0 #endif #define XMALLOC(type, num) ((type *) xmalloc ((num) * sizeof(type))) #define XFREE(stale) do { \ if (stale) { free (stale); stale = 0; } \ } while (0) #if defined LT_DEBUGWRAPPER static int lt_debug = 1; #else static int lt_debug = 0; #endif const char *program_name = "libtool-wrapper"; /* in case xstrdup fails */ void *xmalloc (size_t num); char *xstrdup (const char *string); const char *base_name (const char *name); char *find_executable (const char *wrapper); char *chase_symlinks (const char *pathspec); int make_executable (const char *path); int check_executable (const char *path); char *strendzap (char *str, const char *pat); void lt_debugprintf (const char *file, int line, const char *fmt, ...); void lt_fatal (const char *file, int line, const char *message, ...); static const char *nonnull (const char *s); static const char *nonempty (const char *s); void lt_setenv (const char *name, const char *value); char *lt_extend_str (const char *orig_value, const char *add, int to_end); void lt_update_exe_path (const char *name, const char *value); void lt_update_lib_path (const char *name, const char *value); char **prepare_spawn (char **argv); void lt_dump_script (FILE *f); EOF cat <= 0) && (st.st_mode & (S_IXUSR | S_IXGRP | S_IXOTH))) return 1; else return 0; } int make_executable (const char *path) { int rval = 0; struct stat st; lt_debugprintf (__FILE__, __LINE__, "(make_executable): %s\n", nonempty (path)); if ((!path) || (!*path)) return 0; if (stat (path, &st) >= 0) { rval = chmod (path, st.st_mode | S_IXOTH | S_IXGRP | S_IXUSR); } return rval; } /* Searches for the full path of the wrapper. Returns newly allocated full path name if found, NULL otherwise Does not chase symlinks, even on platforms that support them. */ char * find_executable (const char *wrapper) { int has_slash = 0; const char *p; const char *p_next; /* static buffer for getcwd */ char tmp[LT_PATHMAX + 1]; size_t tmp_len; char *concat_name; lt_debugprintf (__FILE__, __LINE__, "(find_executable): %s\n", nonempty (wrapper)); if ((wrapper == NULL) || (*wrapper == '\0')) return NULL; /* Absolute path? */ #if defined HAVE_DOS_BASED_FILE_SYSTEM if (isalpha ((unsigned char) wrapper[0]) && wrapper[1] == ':') { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } else { #endif if (IS_DIR_SEPARATOR (wrapper[0])) { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } #if defined HAVE_DOS_BASED_FILE_SYSTEM } #endif for (p = wrapper; *p; p++) if (*p == '/') { has_slash = 1; break; } if (!has_slash) { /* no slashes; search PATH */ const char *path = getenv ("PATH"); if (path != NULL) { for (p = path; *p; p = p_next) { const char *q; size_t p_len; for (q = p; *q; q++) if (IS_PATH_SEPARATOR (*q)) break; p_len = (size_t) (q - p); p_next = (*q == '\0' ? q : q + 1); if (p_len == 0) { /* empty path: current directory */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); } else { concat_name = XMALLOC (char, p_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, p, p_len); concat_name[p_len] = '/'; strcpy (concat_name + p_len + 1, wrapper); } if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } } /* not found in PATH; assume curdir */ } /* Relative path | not found in path: prepend cwd */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); return NULL; } char * chase_symlinks (const char *pathspec) { #ifndef S_ISLNK return xstrdup (pathspec); #else char buf[LT_PATHMAX]; struct stat s; char *tmp_pathspec = xstrdup (pathspec); char *p; int has_symlinks = 0; while (strlen (tmp_pathspec) && !has_symlinks) { lt_debugprintf (__FILE__, __LINE__, "checking path component for symlinks: %s\n", tmp_pathspec); if (lstat (tmp_pathspec, &s) == 0) { if (S_ISLNK (s.st_mode) != 0) { has_symlinks = 1; break; } /* search backwards for last DIR_SEPARATOR */ p = tmp_pathspec + strlen (tmp_pathspec) - 1; while ((p > tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) p--; if ((p == tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) { /* no more DIR_SEPARATORS left */ break; } *p = '\0'; } else { lt_fatal (__FILE__, __LINE__, "error accessing file \"%s\": %s", tmp_pathspec, nonnull (strerror (errno))); } } XFREE (tmp_pathspec); if (!has_symlinks) { return xstrdup (pathspec); } tmp_pathspec = realpath (pathspec, buf); if (tmp_pathspec == 0) { lt_fatal (__FILE__, __LINE__, "could not follow symlinks for %s", pathspec); } return xstrdup (tmp_pathspec); #endif } char * strendzap (char *str, const char *pat) { size_t len, patlen; assert (str != NULL); assert (pat != NULL); len = strlen (str); patlen = strlen (pat); if (patlen <= len) { str += len - patlen; if (STREQ (str, pat)) *str = '\0'; } return str; } void lt_debugprintf (const char *file, int line, const char *fmt, ...) { va_list args; if (lt_debug) { (void) fprintf (stderr, "%s:%s:%d: ", program_name, file, line); va_start (args, fmt); (void) vfprintf (stderr, fmt, args); va_end (args); } } static void lt_error_core (int exit_status, const char *file, int line, const char *mode, const char *message, va_list ap) { fprintf (stderr, "%s:%s:%d: %s: ", program_name, file, line, mode); vfprintf (stderr, message, ap); fprintf (stderr, ".\n"); if (exit_status >= 0) exit (exit_status); } void lt_fatal (const char *file, int line, const char *message, ...) { va_list ap; va_start (ap, message); lt_error_core (EXIT_FAILURE, file, line, "FATAL", message, ap); va_end (ap); } static const char * nonnull (const char *s) { return s ? s : "(null)"; } static const char * nonempty (const char *s) { return (s && !*s) ? "(empty)" : nonnull (s); } void lt_setenv (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_setenv) setting '%s' to '%s'\n", nonnull (name), nonnull (value)); { #ifdef HAVE_SETENV /* always make a copy, for consistency with !HAVE_SETENV */ char *str = xstrdup (value); setenv (name, str, 1); #else size_t len = strlen (name) + 1 + strlen (value) + 1; char *str = XMALLOC (char, len); sprintf (str, "%s=%s", name, value); if (putenv (str) != EXIT_SUCCESS) { XFREE (str); } #endif } } char * lt_extend_str (const char *orig_value, const char *add, int to_end) { char *new_value; if (orig_value && *orig_value) { size_t orig_value_len = strlen (orig_value); size_t add_len = strlen (add); new_value = XMALLOC (char, add_len + orig_value_len + 1); if (to_end) { strcpy (new_value, orig_value); strcpy (new_value + orig_value_len, add); } else { strcpy (new_value, add); strcpy (new_value + add_len, orig_value); } } else { new_value = xstrdup (add); } return new_value; } void lt_update_exe_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_exe_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); /* some systems can't cope with a ':'-terminated path #' */ size_t len = strlen (new_value); while ((len > 0) && IS_PATH_SEPARATOR (new_value[len-1])) { new_value[--len] = '\0'; } lt_setenv (name, new_value); XFREE (new_value); } } void lt_update_lib_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_lib_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); lt_setenv (name, new_value); XFREE (new_value); } } EOF case $host_os in mingw*) cat <<"EOF" /* Prepares an argument vector before calling spawn(). Note that spawn() does not by itself call the command interpreter (getenv ("COMSPEC") != NULL ? getenv ("COMSPEC") : ({ OSVERSIONINFO v; v.dwOSVersionInfoSize = sizeof(OSVERSIONINFO); GetVersionEx(&v); v.dwPlatformId == VER_PLATFORM_WIN32_NT; }) ? "cmd.exe" : "command.com"). Instead it simply concatenates the arguments, separated by ' ', and calls CreateProcess(). We must quote the arguments since Win32 CreateProcess() interprets characters like ' ', '\t', '\\', '"' (but not '<' and '>') in a special way: - Space and tab are interpreted as delimiters. They are not treated as delimiters if they are surrounded by double quotes: "...". - Unescaped double quotes are removed from the input. Their only effect is that within double quotes, space and tab are treated like normal characters. - Backslashes not followed by double quotes are not special. - But 2*n+1 backslashes followed by a double quote become n backslashes followed by a double quote (n >= 0): \" -> " \\\" -> \" \\\\\" -> \\" */ #define SHELL_SPECIAL_CHARS "\"\\ \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" #define SHELL_SPACE_CHARS " \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" char ** prepare_spawn (char **argv) { size_t argc; char **new_argv; size_t i; /* Count number of arguments. */ for (argc = 0; argv[argc] != NULL; argc++) ; /* Allocate new argument vector. */ new_argv = XMALLOC (char *, argc + 1); /* Put quoted arguments into the new argument vector. */ for (i = 0; i < argc; i++) { const char *string = argv[i]; if (string[0] == '\0') new_argv[i] = xstrdup ("\"\""); else if (strpbrk (string, SHELL_SPECIAL_CHARS) != NULL) { int quote_around = (strpbrk (string, SHELL_SPACE_CHARS) != NULL); size_t length; unsigned int backslashes; const char *s; char *quoted_string; char *p; length = 0; backslashes = 0; if (quote_around) length++; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') length += backslashes + 1; length++; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) length += backslashes + 1; quoted_string = XMALLOC (char, length + 1); p = quoted_string; backslashes = 0; if (quote_around) *p++ = '"'; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') { unsigned int j; for (j = backslashes + 1; j > 0; j--) *p++ = '\\'; } *p++ = c; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) { unsigned int j; for (j = backslashes; j > 0; j--) *p++ = '\\'; *p++ = '"'; } *p = '\0'; new_argv[i] = quoted_string; } else new_argv[i] = (char *) string; } new_argv[argc] = NULL; return new_argv; } EOF ;; esac cat <<"EOF" void lt_dump_script (FILE* f) { EOF func_emit_wrapper yes | $SED -n -e ' s/^\(.\{79\}\)\(..*\)/\1\ \2/ h s/\([\\"]\)/\\\1/g s/$/\\n/ s/\([^\n]*\).*/ fputs ("\1", f);/p g D' cat <<"EOF" } EOF } # end: func_emit_cwrapperexe_src # func_win32_import_lib_p ARG # True if ARG is an import lib, as indicated by $file_magic_cmd func_win32_import_lib_p () { $debug_cmd case `eval $file_magic_cmd \"\$1\" 2>/dev/null | $SED -e 10q` in *import*) : ;; *) false ;; esac } # func_suncc_cstd_abi # !!ONLY CALL THIS FOR SUN CC AFTER $compile_command IS FULLY EXPANDED!! # Several compiler flags select an ABI that is incompatible with the # Cstd library. Avoid specifying it if any are in CXXFLAGS. func_suncc_cstd_abi () { $debug_cmd case " $compile_command " in *" -compat=g "*|*\ -std=c++[0-9][0-9]\ *|*" -library=stdcxx4 "*|*" -library=stlport4 "*) suncc_use_cstd_abi=no ;; *) suncc_use_cstd_abi=yes ;; esac } # func_mode_link arg... func_mode_link () { $debug_cmd case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) # It is impossible to link a dll without this setting, and # we shouldn't force the makefile maintainer to figure out # what system we are compiling for in order to pass an extra # flag for every libtool invocation. # allow_undefined=no # FIXME: Unfortunately, there are problems with the above when trying # to make a dll that has undefined symbols, in which case not # even a static library is built. For now, we need to specify # -no-undefined on the libtool link line when we can be certain # that all symbols are satisfied, otherwise we get a static library. allow_undefined=yes ;; *) allow_undefined=yes ;; esac libtool_args=$nonopt base_compile="$nonopt $@" compile_command=$nonopt finalize_command=$nonopt compile_rpath= finalize_rpath= compile_shlibpath= finalize_shlibpath= convenience= old_convenience= deplibs= old_deplibs= compiler_flags= linker_flags= dllsearchpath= lib_search_path=`pwd` inst_prefix_dir= new_inherited_linker_flags= avoid_version=no bindir= dlfiles= dlprefiles= dlself=no export_dynamic=no export_symbols= export_symbols_regex= generated= libobjs= ltlibs= module=no no_install=no objs= os2dllname= non_pic_objects= precious_files_regex= prefer_static_libs=no preload=false prev= prevarg= release= rpath= xrpath= perm_rpath= temp_rpath= thread_safe=no vinfo= vinfo_number=no weak_libs= single_module=$wl-single_module func_infer_tag $base_compile # We need to know -static, to get the right output filenames. for arg do case $arg in -shared) test yes != "$build_libtool_libs" \ && func_fatal_configuration "cannot build a shared library" build_old_libs=no break ;; -all-static | -static | -static-libtool-libs) case $arg in -all-static) if test yes = "$build_libtool_libs" && test -z "$link_static_flag"; then func_warning "complete static linking is impossible in this configuration" fi if test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; -static) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=built ;; -static-libtool-libs) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; esac build_libtool_libs=no build_old_libs=yes break ;; esac done # See if our shared archives depend on static archives. test -n "$old_archive_from_new_cmds" && build_old_libs=yes # Go through the arguments, transforming them on the way. while test "$#" -gt 0; do arg=$1 shift func_quote_for_eval "$arg" qarg=$func_quote_for_eval_unquoted_result func_append libtool_args " $func_quote_for_eval_result" # If the previous option needs an argument, assign it. if test -n "$prev"; then case $prev in output) func_append compile_command " @OUTPUT@" func_append finalize_command " @OUTPUT@" ;; esac case $prev in bindir) bindir=$arg prev= continue ;; dlfiles|dlprefiles) $preload || { # Add the symbol object into the linking commands. func_append compile_command " @SYMFILE@" func_append finalize_command " @SYMFILE@" preload=: } case $arg in *.la | *.lo) ;; # We handle these cases below. force) if test no = "$dlself"; then dlself=needless export_dynamic=yes fi prev= continue ;; self) if test dlprefiles = "$prev"; then dlself=yes elif test dlfiles = "$prev" && test yes != "$dlopen_self"; then dlself=yes else dlself=needless export_dynamic=yes fi prev= continue ;; *) if test dlfiles = "$prev"; then func_append dlfiles " $arg" else func_append dlprefiles " $arg" fi prev= continue ;; esac ;; expsyms) export_symbols=$arg test -f "$arg" \ || func_fatal_error "symbol file '$arg' does not exist" prev= continue ;; expsyms_regex) export_symbols_regex=$arg prev= continue ;; framework) case $host in *-*-darwin*) case "$deplibs " in *" $qarg.ltframework "*) ;; *) func_append deplibs " $qarg.ltframework" # this is fixed later ;; esac ;; esac prev= continue ;; inst_prefix) inst_prefix_dir=$arg prev= continue ;; mllvm) # Clang does not use LLVM to link, so we can simply discard any # '-mllvm $arg' options when doing the link step. prev= continue ;; objectlist) if test -f "$arg"; then save_arg=$arg moreargs= for fil in `cat "$save_arg"` do # func_append moreargs " $fil" arg=$fil # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test none = "$pic_object" && test none = "$non_pic_object"; then func_fatal_error "cannot find name of object for '$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result if test none != "$pic_object"; then # Prepend the subdirectory the object is found in. pic_object=$xdir$pic_object if test dlfiles = "$prev"; then if test yes = "$build_libtool_libs" && test yes = "$dlopen_support"; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test dlprefiles = "$prev"; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg=$pic_object fi # Non-PIC object. if test none != "$non_pic_object"; then # Prepend the subdirectory the object is found in. non_pic_object=$xdir$non_pic_object # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test none = "$pic_object"; then arg=$non_pic_object fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object=$pic_object func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "'$arg' is not a valid libtool object" fi fi done else func_fatal_error "link input file '$arg' does not exist" fi arg=$save_arg prev= continue ;; os2dllname) os2dllname=$arg prev= continue ;; precious_regex) precious_files_regex=$arg prev= continue ;; release) release=-$arg prev= continue ;; rpath | xrpath) # We need an absolute path. case $arg in [\\/]* | [A-Za-z]:[\\/]*) ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac if test rpath = "$prev"; then case "$rpath " in *" $arg "*) ;; *) func_append rpath " $arg" ;; esac else case "$xrpath " in *" $arg "*) ;; *) func_append xrpath " $arg" ;; esac fi prev= continue ;; shrext) shrext_cmds=$arg prev= continue ;; weak) func_append weak_libs " $arg" prev= continue ;; xcclinker) func_append linker_flags " $qarg" func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xcompiler) func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xlinker) func_append linker_flags " $qarg" func_append compiler_flags " $wl$qarg" prev= func_append compile_command " $wl$qarg" func_append finalize_command " $wl$qarg" continue ;; *) eval "$prev=\"\$arg\"" prev= continue ;; esac fi # test -n "$prev" prevarg=$arg case $arg in -all-static) if test -n "$link_static_flag"; then # See comment for -static flag below, for more details. func_append compile_command " $link_static_flag" func_append finalize_command " $link_static_flag" fi continue ;; -allow-undefined) # FIXME: remove this flag sometime in the future. func_fatal_error "'-allow-undefined' must not be used because it is the default" ;; -avoid-version) avoid_version=yes continue ;; -bindir) prev=bindir continue ;; -dlopen) prev=dlfiles continue ;; -dlpreopen) prev=dlprefiles continue ;; -export-dynamic) export_dynamic=yes continue ;; -export-symbols | -export-symbols-regex) if test -n "$export_symbols" || test -n "$export_symbols_regex"; then func_fatal_error "more than one -exported-symbols argument is not allowed" fi if test X-export-symbols = "X$arg"; then prev=expsyms else prev=expsyms_regex fi continue ;; -framework) prev=framework continue ;; -inst-prefix-dir) prev=inst_prefix continue ;; # The native IRIX linker understands -LANG:*, -LIST:* and -LNO:* # so, if we see these flags be careful not to treat them like -L -L[A-Z][A-Z]*:*) case $with_gcc/$host in no/*-*-irix* | /*-*-irix*) func_append compile_command " $arg" func_append finalize_command " $arg" ;; esac continue ;; -L*) func_stripname "-L" '' "$arg" if test -z "$func_stripname_result"; then if test "$#" -gt 0; then func_fatal_error "require no space between '-L' and '$1'" else func_fatal_error "need path for '-L' option" fi fi func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) absdir=`cd "$dir" && pwd` test -z "$absdir" && \ func_fatal_error "cannot determine absolute directory name of '$dir'" dir=$absdir ;; esac case "$deplibs " in *" -L$dir "* | *" $arg "*) # Will only happen for absolute or sysroot arguments ;; *) # Preserve sysroot, but never include relative directories case $dir in [\\/]* | [A-Za-z]:[\\/]* | =*) func_append deplibs " $arg" ;; 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*-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype test X-lc = "X$arg" && continue ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work test X-lc = "X$arg" && continue ;; esac elif test X-lc_r = "X$arg"; then case $host in *-*-openbsd* | *-*-freebsd* | *-*-dragonfly* | *-*-bitrig*) # Do not include libc_r directly, use -pthread flag. continue ;; esac fi func_append deplibs " $arg" continue ;; -mllvm) prev=mllvm continue ;; -module) module=yes continue ;; # Tru64 UNIX uses -model [arg] to determine the layout of C++ # classes, name mangling, and exception handling. # Darwin uses the -arch flag to determine output architecture. -model|-arch|-isysroot|--sysroot) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" prev=xcompiler continue ;; -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case "$new_inherited_linker_flags " in *" $arg "*) ;; * ) func_append new_inherited_linker_flags " $arg" ;; esac continue ;; -multi_module) single_module=$wl-multi_module continue ;; -no-fast-install) fast_install=no continue ;; -no-install) case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-darwin* | *-cegcc*) # The PATH hackery in wrapper scripts is required on Windows # and Darwin in order for the loader to find any dlls it needs. func_warning "'-no-install' is ignored for $host" func_warning "assuming '-no-fast-install' instead" fast_install=no ;; *) no_install=yes ;; esac continue ;; -no-undefined) allow_undefined=no continue ;; -objectlist) prev=objectlist continue ;; -os2dllname) prev=os2dllname continue ;; -o) prev=output ;; -precious-files-regex) prev=precious_regex continue ;; -release) prev=release continue ;; -rpath) prev=rpath continue ;; -R) prev=xrpath continue ;; -R*) func_stripname '-R' '' "$arg" dir=$func_stripname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; =*) func_stripname '=' '' "$dir" dir=$lt_sysroot$func_stripname_result ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac continue ;; -shared) # The effects of -shared are defined in a previous loop. continue ;; -shrext) prev=shrext continue ;; -static | -static-libtool-libs) # The effects of -static are defined in a previous loop. # We used to do the same as -all-static on platforms that # didn't have a PIC flag, but the assumption that the effects # would be equivalent was wrong. It would break on at least # Digital Unix and AIX. continue ;; -thread-safe) thread_safe=yes continue ;; -version-info) prev=vinfo continue ;; -version-number) prev=vinfo vinfo_number=yes continue ;; -weak) prev=weak continue ;; -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result arg= save_ifs=$IFS; IFS=, for flag in $args; do IFS=$save_ifs func_quote_for_eval "$flag" func_append arg " $func_quote_for_eval_result" func_append compiler_flags " $func_quote_for_eval_result" done IFS=$save_ifs func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Wl,*) func_stripname '-Wl,' '' "$arg" args=$func_stripname_result arg= save_ifs=$IFS; IFS=, for flag in $args; do IFS=$save_ifs func_quote_for_eval "$flag" func_append arg " $wl$func_quote_for_eval_result" func_append compiler_flags " $wl$func_quote_for_eval_result" func_append linker_flags " $func_quote_for_eval_result" done IFS=$save_ifs func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Xcompiler) prev=xcompiler continue ;; -Xlinker) prev=xlinker continue ;; -XCClinker) prev=xcclinker continue ;; # -msg_* for osf cc -msg_*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; # Flags to be passed through unchanged, with rationale: # -64, -mips[0-9] enable 64-bit mode for the SGI compiler # -r[0-9][0-9]* specify processor for the SGI compiler # -xarch=*, -xtarget=* enable 64-bit mode for the Sun compiler # +DA*, +DD* enable 64-bit mode for the HP compiler # -q* compiler args for the IBM compiler # -m*, -t[45]*, -txscale* architecture-specific flags for GCC # -F/path path to uninstalled frameworks, gcc on darwin # -p, -pg, --coverage, -fprofile-* profiling flags for GCC # -fstack-protector* stack protector flags for GCC # @file GCC response files # -tp=* Portland pgcc target processor selection # --sysroot=* for sysroot support # -O*, -g*, -flto*, -fwhopr*, -fuse-linker-plugin GCC link-time optimization # -stdlib=* select c++ std lib with clang -64|-mips[0-9]|-r[0-9][0-9]*|-xarch=*|-xtarget=*|+DA*|+DD*|-q*|-m*| \ -t[45]*|-txscale*|-p|-pg|--coverage|-fprofile-*|-F*|@*|-tp=*|--sysroot=*| \ -O*|-g*|-flto*|-fwhopr*|-fuse-linker-plugin|-fstack-protector*|-stdlib=*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result func_append compile_command " $arg" func_append finalize_command " $arg" func_append compiler_flags " $arg" continue ;; -Z*) if test os2 = "`expr $host : '.*\(os2\)'`"; then # OS/2 uses -Zxxx to specify OS/2-specific options compiler_flags="$compiler_flags $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case $arg in -Zlinker | -Zstack) prev=xcompiler ;; esac continue else # Otherwise treat like 'Some other compiler flag' below func_quote_for_eval "$arg" arg=$func_quote_for_eval_result fi ;; # Some other compiler flag. -* | +*) func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; *.$objext) # A standard object. func_append objs " $arg" ;; *.lo) # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test none = "$pic_object" && test none = "$non_pic_object"; then func_fatal_error "cannot find name of object for '$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result test none = "$pic_object" || { # Prepend the subdirectory the object is found in. pic_object=$xdir$pic_object if test dlfiles = "$prev"; then if test yes = "$build_libtool_libs" && test yes = "$dlopen_support"; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test dlprefiles = "$prev"; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg=$pic_object } # Non-PIC object. if test none != "$non_pic_object"; then # Prepend the subdirectory the object is found in. non_pic_object=$xdir$non_pic_object # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test none = "$pic_object"; then arg=$non_pic_object fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object=$pic_object func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir=$func_dirname_result func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "'$arg' is not a valid libtool object" fi fi ;; *.$libext) # An archive. func_append deplibs " $arg" func_append old_deplibs " $arg" continue ;; *.la) # A libtool-controlled library. func_resolve_sysroot "$arg" if test dlfiles = "$prev"; then # This library was specified with -dlopen. func_append dlfiles " $func_resolve_sysroot_result" prev= elif test dlprefiles = "$prev"; then # The library was specified with -dlpreopen. func_append dlprefiles " $func_resolve_sysroot_result" prev= else func_append deplibs " $func_resolve_sysroot_result" fi continue ;; # Some other compiler argument. *) # Unknown arguments in both finalize_command and compile_command need # to be aesthetically quoted because they are evaled later. func_quote_for_eval "$arg" arg=$func_quote_for_eval_result ;; esac # arg # Now actually substitute the argument into the commands. if test -n "$arg"; then func_append compile_command " $arg" func_append finalize_command " $arg" fi done # argument parsing loop test -n "$prev" && \ func_fatal_help "the '$prevarg' option requires an argument" if test yes = "$export_dynamic" && test -n "$export_dynamic_flag_spec"; then eval arg=\"$export_dynamic_flag_spec\" func_append compile_command " $arg" func_append finalize_command " $arg" fi oldlibs= # calculate the name of the file, without its directory func_basename "$output" outputname=$func_basename_result libobjs_save=$libobjs if test -n "$shlibpath_var"; then # get the directories listed in $shlibpath_var eval shlib_search_path=\`\$ECHO \"\$$shlibpath_var\" \| \$SED \'s/:/ /g\'\` else shlib_search_path= fi eval sys_lib_search_path=\"$sys_lib_search_path_spec\" eval sys_lib_dlsearch_path=\"$sys_lib_dlsearch_path_spec\" # Definition is injected by LT_CONFIG during libtool generation. func_munge_path_list sys_lib_dlsearch_path "$LT_SYS_LIBRARY_PATH" func_dirname "$output" "/" "" output_objdir=$func_dirname_result$objdir func_to_tool_file "$output_objdir/" tool_output_objdir=$func_to_tool_file_result # Create the object directory. func_mkdir_p "$output_objdir" # Determine the type of output case $output in "") func_fatal_help "you must specify an output file" ;; *.$libext) linkmode=oldlib ;; *.lo | *.$objext) linkmode=obj ;; *.la) linkmode=lib ;; *) linkmode=prog ;; # Anything else should be a program. esac specialdeplibs= libs= # Find all interdependent deplibs by searching for libraries # that are linked more than once (e.g. -la -lb -la) for deplib in $deplibs; do if $opt_preserve_dup_deps; then case "$libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append libs " $deplib" done if test lib = "$linkmode"; then libs="$predeps $libs $compiler_lib_search_path $postdeps" # Compute libraries that are listed more than once in $predeps # $postdeps and mark them as special (i.e., whose duplicates are # not to be eliminated). pre_post_deps= if $opt_duplicate_compiler_generated_deps; then for pre_post_dep in $predeps $postdeps; do case "$pre_post_deps " in *" $pre_post_dep "*) func_append specialdeplibs " $pre_post_deps" ;; esac func_append pre_post_deps " $pre_post_dep" done fi pre_post_deps= fi deplibs= newdependency_libs= newlib_search_path= need_relink=no # whether we're linking any uninstalled libtool libraries notinst_deplibs= # not-installed libtool libraries notinst_path= # paths that contain not-installed libtool libraries case $linkmode in lib) passes="conv dlpreopen link" for file in $dlfiles $dlprefiles; do case $file in *.la) ;; *) func_fatal_help "libraries can '-dlopen' only libtool libraries: $file" ;; esac done ;; prog) compile_deplibs= finalize_deplibs= alldeplibs=false newdlfiles= newdlprefiles= passes="conv scan dlopen dlpreopen link" ;; *) passes="conv" ;; esac for pass in $passes; do # The preopen pass in lib mode reverses $deplibs; put it back here # so that -L comes before libs that need it for instance... if test lib,link = "$linkmode,$pass"; then ## FIXME: Find the place where the list is rebuilt in the wrong ## order, and fix it there properly tmp_deplibs= for deplib in $deplibs; do tmp_deplibs="$deplib $tmp_deplibs" done deplibs=$tmp_deplibs fi if test lib,link = "$linkmode,$pass" || test prog,scan = "$linkmode,$pass"; then libs=$deplibs deplibs= fi if test prog = "$linkmode"; then case $pass in dlopen) libs=$dlfiles ;; dlpreopen) libs=$dlprefiles ;; link) libs="$deplibs %DEPLIBS% $dependency_libs" ;; esac fi if test lib,dlpreopen = "$linkmode,$pass"; then # Collect and forward deplibs of preopened libtool libs for lib in $dlprefiles; do # Ignore non-libtool-libs dependency_libs= func_resolve_sysroot "$lib" case $lib in *.la) func_source "$func_resolve_sysroot_result" ;; esac # Collect preopened libtool deplibs, except any this library # has declared as weak libs for deplib in $dependency_libs; do func_basename "$deplib" deplib_base=$func_basename_result case " $weak_libs " in *" $deplib_base "*) ;; *) func_append deplibs " $deplib" ;; esac done done libs=$dlprefiles fi if test dlopen = "$pass"; then # Collect dlpreopened libraries save_deplibs=$deplibs deplibs= fi for deplib in $libs; do lib= found=false case $deplib in -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append compiler_flags " $deplib" if test lib = "$linkmode"; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -l*) if test lib != "$linkmode" && test prog != "$linkmode"; then func_warning "'-l' is ignored for archives/objects" continue fi func_stripname '-l' '' "$deplib" name=$func_stripname_result if test lib = "$linkmode"; then searchdirs="$newlib_search_path $lib_search_path $compiler_lib_search_dirs $sys_lib_search_path $shlib_search_path" else searchdirs="$newlib_search_path $lib_search_path $sys_lib_search_path $shlib_search_path" fi for searchdir in $searchdirs; do for search_ext in .la $std_shrext .so .a; do # Search the libtool library lib=$searchdir/lib$name$search_ext if test -f "$lib"; then if test .la = "$search_ext"; then found=: else found=false fi break 2 fi done done if $found; then # deplib is a libtool library # If $allow_libtool_libs_with_static_runtimes && $deplib is a stdlib, # We need to do some special things here, and not later. if test yes = "$allow_libtool_libs_with_static_runtimes"; then case " $predeps $postdeps " in *" $deplib "*) if func_lalib_p "$lib"; then library_names= old_library= func_source "$lib" for l in $old_library $library_names; do ll=$l done if test "X$ll" = "X$old_library"; then # only static version available found=false func_dirname "$lib" "" "." ladir=$func_dirname_result lib=$ladir/$old_library if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test lib = "$linkmode" && newdependency_libs="$deplib $newdependency_libs" fi continue fi fi ;; *) ;; esac fi else # deplib doesn't seem to be a libtool library if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test lib = "$linkmode" && newdependency_libs="$deplib $newdependency_libs" fi continue fi ;; # -l *.ltframework) if test prog,link = "$linkmode,$pass"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" if test lib = "$linkmode"; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -L*) case $linkmode in lib) deplibs="$deplib $deplibs" test conv = "$pass" && continue newdependency_libs="$deplib $newdependency_libs" func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; prog) if test conv = "$pass"; then deplibs="$deplib $deplibs" continue fi if test scan = "$pass"; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; *) func_warning "'-L' is ignored for archives/objects" ;; esac # linkmode continue ;; # -L -R*) if test link = "$pass"; then func_stripname '-R' '' "$deplib" func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # Make sure the xrpath contains only unique directories. case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac fi deplibs="$deplib $deplibs" continue ;; *.la) func_resolve_sysroot "$deplib" lib=$func_resolve_sysroot_result ;; *.$libext) if test conv = "$pass"; then deplibs="$deplib $deplibs" continue fi case $linkmode in lib) # Linking convenience modules into shared libraries is allowed, # but linking other static libraries is non-portable. case " $dlpreconveniencelibs " in *" $deplib "*) ;; *) valid_a_lib=false case $deplibs_check_method in match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` if eval "\$ECHO \"$deplib\"" 2>/dev/null | $SED 10q \ | $EGREP "$match_pattern_regex" > /dev/null; then valid_a_lib=: fi ;; pass_all) valid_a_lib=: ;; esac if $valid_a_lib; then echo $ECHO "*** Warning: Linking the shared library $output against the" $ECHO "*** static library $deplib is not portable!" deplibs="$deplib $deplibs" else echo $ECHO "*** Warning: Trying to link with static lib archive $deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because the file extensions .$libext of this argument makes me believe" echo "*** that it is just a static archive that I should not use here." fi ;; esac continue ;; prog) if test link != "$pass"; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi continue ;; esac # linkmode ;; # *.$libext *.lo | *.$objext) if test conv = "$pass"; then deplibs="$deplib $deplibs" elif test prog = "$linkmode"; then if test dlpreopen = "$pass" || test yes != "$dlopen_support" || test no = "$build_libtool_libs"; then # If there is no dlopen support or we're linking statically, # we need to preload. func_append newdlprefiles " $deplib" compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append newdlfiles " $deplib" fi fi continue ;; %DEPLIBS%) alldeplibs=: continue ;; esac # case $deplib $found || test -f "$lib" \ || func_fatal_error "cannot find the library '$lib' or unhandled argument '$deplib'" # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$lib" \ || func_fatal_error "'$lib' is not a valid libtool archive" func_dirname "$lib" "" "." ladir=$func_dirname_result dlname= dlopen= dlpreopen= libdir= library_names= old_library= inherited_linker_flags= # If the library was installed with an old release of libtool, # it will not redefine variables installed, or shouldnotlink installed=yes shouldnotlink=no avoidtemprpath= # Read the .la file func_source "$lib" # Convert "-framework foo" to "foo.ltframework" if test -n "$inherited_linker_flags"; then tmp_inherited_linker_flags=`$ECHO "$inherited_linker_flags" | $SED 's/-framework \([^ $]*\)/\1.ltframework/g'` for tmp_inherited_linker_flag in $tmp_inherited_linker_flags; do case " $new_inherited_linker_flags " in *" $tmp_inherited_linker_flag "*) ;; *) func_append new_inherited_linker_flags " $tmp_inherited_linker_flag";; esac done fi dependency_libs=`$ECHO " $dependency_libs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` if test lib,link = "$linkmode,$pass" || test prog,scan = "$linkmode,$pass" || { test prog != "$linkmode" && test lib != "$linkmode"; }; then test -n "$dlopen" && func_append dlfiles " $dlopen" test -n "$dlpreopen" && func_append dlprefiles " $dlpreopen" fi if test conv = "$pass"; then # Only check for convenience libraries deplibs="$lib $deplibs" if test -z "$libdir"; then if test -z "$old_library"; then func_fatal_error "cannot find name of link library for '$lib'" fi # It is a libtool convenience library, so add in its objects. func_append convenience " $ladir/$objdir/$old_library" func_append old_convenience " $ladir/$objdir/$old_library" elif test prog != "$linkmode" && test lib != "$linkmode"; then func_fatal_error "'$lib' is not a convenience library" fi tmp_libs= for deplib in $dependency_libs; do deplibs="$deplib $deplibs" if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done continue fi # $pass = conv # Get the name of the library we link against. linklib= if test -n "$old_library" && { test yes = "$prefer_static_libs" || test built,no = "$prefer_static_libs,$installed"; }; then linklib=$old_library else for l in $old_library $library_names; do linklib=$l done fi if test -z "$linklib"; then func_fatal_error "cannot find name of link library for '$lib'" fi # This library was specified with -dlopen. if test dlopen = "$pass"; then test -z "$libdir" \ && func_fatal_error "cannot -dlopen a convenience library: '$lib'" if test -z "$dlname" || test yes != "$dlopen_support" || test no = "$build_libtool_libs" then # If there is no dlname, no dlopen support or we're linking # statically, we need to preload. We also need to preload any # dependent libraries so libltdl's deplib preloader doesn't # bomb out in the load deplibs phase. func_append dlprefiles " $lib $dependency_libs" else func_append newdlfiles " $lib" fi continue fi # $pass = dlopen # We need an absolute path. case $ladir in [\\/]* | [A-Za-z]:[\\/]*) abs_ladir=$ladir ;; *) abs_ladir=`cd "$ladir" && pwd` if test -z "$abs_ladir"; then func_warning "cannot determine absolute directory name of '$ladir'" func_warning "passing it literally to the linker, although it might fail" abs_ladir=$ladir fi ;; esac func_basename "$lib" laname=$func_basename_result # Find the relevant object directory and library name. if test yes = "$installed"; then if test ! -f "$lt_sysroot$libdir/$linklib" && test -f "$abs_ladir/$linklib"; then func_warning "library '$lib' was moved." dir=$ladir absdir=$abs_ladir libdir=$abs_ladir else dir=$lt_sysroot$libdir absdir=$lt_sysroot$libdir fi test yes = "$hardcode_automatic" && avoidtemprpath=yes else if test ! -f "$ladir/$objdir/$linklib" && test -f "$abs_ladir/$linklib"; then dir=$ladir absdir=$abs_ladir # Remove this search path later func_append notinst_path " $abs_ladir" else dir=$ladir/$objdir absdir=$abs_ladir/$objdir # Remove this search path later func_append notinst_path " $abs_ladir" fi fi # $installed = yes func_stripname 'lib' '.la' "$laname" name=$func_stripname_result # This library was specified with -dlpreopen. if test dlpreopen = "$pass"; then if test -z "$libdir" && test prog = "$linkmode"; then func_fatal_error "only libraries may -dlpreopen a convenience library: '$lib'" fi case $host in # special handling for platforms with PE-DLLs. *cygwin* | *mingw* | *cegcc* ) # Linker will automatically link against shared library if both # static and shared are present. Therefore, ensure we extract # symbols from the import library if a shared library is present # (otherwise, the dlopen module name will be incorrect). We do # this by putting the import library name into $newdlprefiles. # We recover the dlopen module name by 'saving' the la file # name in a special purpose variable, and (later) extracting the # dlname from the la file. if test -n "$dlname"; then func_tr_sh "$dir/$linklib" eval "libfile_$func_tr_sh_result=\$abs_ladir/\$laname" func_append newdlprefiles " $dir/$linklib" else func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" fi ;; * ) # Prefer using a static library (so that no silly _DYNAMIC symbols # are required to link). if test -n "$old_library"; then func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" # Otherwise, use the dlname, so that lt_dlopen finds it. elif test -n "$dlname"; then func_append newdlprefiles " $dir/$dlname" else func_append newdlprefiles " $dir/$linklib" fi ;; esac fi # $pass = dlpreopen if test -z "$libdir"; then # Link the convenience library if test lib = "$linkmode"; then deplibs="$dir/$old_library $deplibs" elif test prog,link = "$linkmode,$pass"; then compile_deplibs="$dir/$old_library $compile_deplibs" finalize_deplibs="$dir/$old_library $finalize_deplibs" else deplibs="$lib $deplibs" # used for prog,scan pass fi continue fi if test prog = "$linkmode" && test link != "$pass"; then func_append newlib_search_path " $ladir" deplibs="$lib $deplibs" linkalldeplibs=false if test no != "$link_all_deplibs" || test -z "$library_names" || test no = "$build_libtool_libs"; then linkalldeplibs=: fi tmp_libs= for deplib in $dependency_libs; do case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; esac # Need to link against all dependency_libs? if $linkalldeplibs; then deplibs="$deplib $deplibs" else # Need to hardcode shared library paths # or/and link against static libraries newdependency_libs="$deplib $newdependency_libs" fi if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done # for deplib continue fi # $linkmode = prog... if test prog,link = "$linkmode,$pass"; then if test -n "$library_names" && { { test no = "$prefer_static_libs" || test built,yes = "$prefer_static_libs,$installed"; } || test -z "$old_library"; }; then # We need to hardcode the library path if test -n "$shlibpath_var" && test -z "$avoidtemprpath"; then # Make sure the rpath contains only unique directories. case $temp_rpath: in *"$absdir:"*) ;; *) func_append temp_rpath "$absdir:" ;; esac fi # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi # $linkmode,$pass = prog,link... if $alldeplibs && { test pass_all = "$deplibs_check_method" || { test yes = "$build_libtool_libs" && test -n "$library_names"; }; }; then # We only need to search for static libraries continue fi fi link_static=no # Whether the deplib will be linked statically use_static_libs=$prefer_static_libs if test built = "$use_static_libs" && test yes = "$installed"; then use_static_libs=no fi if test -n "$library_names" && { test no = "$use_static_libs" || test -z "$old_library"; }; then case $host in *cygwin* | *mingw* | *cegcc* | *os2*) # No point in relinking DLLs because paths are not encoded func_append notinst_deplibs " $lib" need_relink=no ;; *) if test no = "$installed"; then func_append notinst_deplibs " $lib" need_relink=yes fi ;; esac # This is a shared library # Warn about portability, can't link against -module's on some # systems (darwin). Don't bleat about dlopened modules though! dlopenmodule= for dlpremoduletest in $dlprefiles; do if test "X$dlpremoduletest" = "X$lib"; then dlopenmodule=$dlpremoduletest break fi done if test -z "$dlopenmodule" && test yes = "$shouldnotlink" && test link = "$pass"; then echo if test prog = "$linkmode"; then $ECHO "*** Warning: Linking the executable $output against the loadable module" else $ECHO "*** Warning: Linking the shared library $output against the loadable module" fi $ECHO "*** $linklib is not portable!" fi if test lib = "$linkmode" && test yes = "$hardcode_into_libs"; then # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi if test -n "$old_archive_from_expsyms_cmds"; then # figure out the soname set dummy $library_names shift realname=$1 shift libname=`eval "\\$ECHO \"$libname_spec\""` # use dlname if we got it. it's perfectly good, no? if test -n "$dlname"; then soname=$dlname elif test -n "$soname_spec"; then # bleh windows case $host in *cygwin* | mingw* | *cegcc* | *os2*) func_arith $current - $age major=$func_arith_result versuffix=-$major ;; esac eval soname=\"$soname_spec\" else soname=$realname fi # Make a new name for the extract_expsyms_cmds to use soroot=$soname func_basename "$soroot" soname=$func_basename_result func_stripname 'lib' '.dll' "$soname" newlib=libimp-$func_stripname_result.a # If the library has no export list, then create one now if test -f "$output_objdir/$soname-def"; then : else func_verbose "extracting exported symbol list from '$soname'" func_execute_cmds "$extract_expsyms_cmds" 'exit $?' fi # Create $newlib if test -f "$output_objdir/$newlib"; then :; else func_verbose "generating import library for '$soname'" func_execute_cmds "$old_archive_from_expsyms_cmds" 'exit $?' fi # make sure the library variables are pointing to the new library dir=$output_objdir linklib=$newlib fi # test -n "$old_archive_from_expsyms_cmds" if test prog = "$linkmode" || test relink != "$opt_mode"; then add_shlibpath= add_dir= add= lib_linked=yes case $hardcode_action in immediate | unsupported) if test no = "$hardcode_direct"; then add=$dir/$linklib case $host in *-*-sco3.2v5.0.[024]*) add_dir=-L$dir ;; *-*-sysv4*uw2*) add_dir=-L$dir ;; *-*-sysv5OpenUNIX* | *-*-sysv5UnixWare7.[01].[10]* | \ *-*-unixware7*) add_dir=-L$dir ;; *-*-darwin* ) # if the lib is a (non-dlopened) module then we cannot # link against it, someone is ignoring the earlier warnings if /usr/bin/file -L $add 2> /dev/null | $GREP ": [^:]* bundle" >/dev/null; then if test "X$dlopenmodule" != "X$lib"; then $ECHO "*** Warning: lib $linklib is a module, not a shared library" if test -z "$old_library"; then echo echo "*** And there doesn't seem to be a static archive available" echo "*** The link will probably fail, sorry" else add=$dir/$old_library fi elif test -n "$old_library"; then add=$dir/$old_library fi fi esac elif test no = "$hardcode_minus_L"; then case $host in *-*-sunos*) add_shlibpath=$dir ;; esac add_dir=-L$dir add=-l$name elif test no = "$hardcode_shlibpath_var"; then add_shlibpath=$dir add=-l$name else lib_linked=no fi ;; relink) if test yes = "$hardcode_direct" && test no = "$hardcode_direct_absolute"; then add=$dir/$linklib elif test yes = "$hardcode_minus_L"; then add_dir=-L$absdir # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add=-l$name elif test yes = "$hardcode_shlibpath_var"; then add_shlibpath=$dir add=-l$name else lib_linked=no fi ;; *) lib_linked=no ;; esac if test yes != "$lib_linked"; then func_fatal_configuration "unsupported hardcode properties" fi if test -n "$add_shlibpath"; then case :$compile_shlibpath: in *":$add_shlibpath:"*) ;; *) func_append compile_shlibpath "$add_shlibpath:" ;; esac fi if test prog = "$linkmode"; then test -n "$add_dir" && compile_deplibs="$add_dir $compile_deplibs" test -n "$add" && compile_deplibs="$add $compile_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" if test yes != "$hardcode_direct" && test yes != "$hardcode_minus_L" && test yes = "$hardcode_shlibpath_var"; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac fi fi fi if test prog = "$linkmode" || test relink = "$opt_mode"; then add_shlibpath= add_dir= add= # Finalize command for both is simple: just hardcode it. if test yes = "$hardcode_direct" && test no = "$hardcode_direct_absolute"; then add=$libdir/$linklib elif test yes = "$hardcode_minus_L"; then add_dir=-L$libdir add=-l$name elif test yes = "$hardcode_shlibpath_var"; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac add=-l$name elif test yes = "$hardcode_automatic"; then if test -n "$inst_prefix_dir" && test -f "$inst_prefix_dir$libdir/$linklib"; then add=$inst_prefix_dir$libdir/$linklib else add=$libdir/$linklib fi else # We cannot seem to hardcode it, guess we'll fake it. add_dir=-L$libdir # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add=-l$name fi if test prog = "$linkmode"; then test -n "$add_dir" && finalize_deplibs="$add_dir $finalize_deplibs" test -n "$add" && finalize_deplibs="$add $finalize_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" fi fi elif test prog = "$linkmode"; then # Here we assume that one of hardcode_direct or hardcode_minus_L # is not unsupported. This is valid on all known static and # shared platforms. if test unsupported != "$hardcode_direct"; then test -n "$old_library" && linklib=$old_library compile_deplibs="$dir/$linklib $compile_deplibs" finalize_deplibs="$dir/$linklib $finalize_deplibs" else compile_deplibs="-l$name -L$dir $compile_deplibs" finalize_deplibs="-l$name -L$dir $finalize_deplibs" fi elif test yes = "$build_libtool_libs"; then # Not a shared library if test pass_all != "$deplibs_check_method"; then # We're trying link a shared library against a static one # but the system doesn't support it. # Just print a warning and add the library to dependency_libs so # that the program can be linked against the static library. echo $ECHO "*** Warning: This system cannot link to static lib archive $lib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have." if test yes = "$module"; then echo "*** But as you try to build a module library, libtool will still create " echo "*** a static module, that should work as long as the dlopening application" echo "*** is linked with the -dlopen flag to resolve symbols at runtime." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using 'nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** 'nm' from GNU binutils and a full rebuild may help." fi if test no = "$build_old_libs"; then build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi else deplibs="$dir/$old_library $deplibs" link_static=yes fi fi # link shared/static library? if test lib = "$linkmode"; then if test -n "$dependency_libs" && { test yes != "$hardcode_into_libs" || test yes = "$build_old_libs" || test yes = "$link_static"; }; then # Extract -R from dependency_libs temp_deplibs= for libdir in $dependency_libs; do case $libdir in -R*) func_stripname '-R' '' "$libdir" temp_xrpath=$func_stripname_result case " $xrpath " in *" $temp_xrpath "*) ;; *) func_append xrpath " $temp_xrpath";; esac;; *) func_append temp_deplibs " $libdir";; esac done dependency_libs=$temp_deplibs fi func_append newlib_search_path " $absdir" # Link against this library test no = "$link_static" && newdependency_libs="$abs_ladir/$laname $newdependency_libs" # ... and its dependency_libs tmp_libs= for deplib in $dependency_libs; do newdependency_libs="$deplib $newdependency_libs" case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result";; *) func_resolve_sysroot "$deplib" ;; esac if $opt_preserve_dup_deps; then case "$tmp_libs " in *" $func_resolve_sysroot_result "*) func_append specialdeplibs " $func_resolve_sysroot_result" ;; esac fi func_append tmp_libs " $func_resolve_sysroot_result" done if test no != "$link_all_deplibs"; then # Add the search paths of all dependency libraries for deplib in $dependency_libs; do path= case $deplib in -L*) path=$deplib ;; *.la) func_resolve_sysroot "$deplib" deplib=$func_resolve_sysroot_result func_dirname "$deplib" "" "." dir=$func_dirname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) absdir=$dir ;; *) absdir=`cd "$dir" && pwd` if test -z "$absdir"; then func_warning "cannot determine absolute directory name of '$dir'" absdir=$dir fi ;; esac if $GREP "^installed=no" $deplib > /dev/null; then case $host in *-*-darwin*) depdepl= eval deplibrary_names=`$SED -n -e 's/^library_names=\(.*\)$/\1/p' $deplib` if test -n "$deplibrary_names"; then for tmp in $deplibrary_names; do depdepl=$tmp done if test -f "$absdir/$objdir/$depdepl"; then depdepl=$absdir/$objdir/$depdepl darwin_install_name=`$OTOOL -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` if test -z "$darwin_install_name"; then darwin_install_name=`$OTOOL64 -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` fi func_append compiler_flags " $wl-dylib_file $wl$darwin_install_name:$depdepl" func_append linker_flags " -dylib_file $darwin_install_name:$depdepl" path= fi fi ;; *) path=-L$absdir/$objdir ;; esac else eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $deplib` test -z "$libdir" && \ func_fatal_error "'$deplib' is not a valid libtool archive" test "$absdir" != "$libdir" && \ func_warning "'$deplib' seems to be moved" path=-L$absdir fi ;; esac case " $deplibs " in *" $path "*) ;; *) deplibs="$path $deplibs" ;; esac done fi # link_all_deplibs != no fi # linkmode = lib done # for deplib in $libs if test link = "$pass"; then if test prog = "$linkmode"; then compile_deplibs="$new_inherited_linker_flags $compile_deplibs" finalize_deplibs="$new_inherited_linker_flags $finalize_deplibs" else compiler_flags="$compiler_flags "`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` fi fi dependency_libs=$newdependency_libs if test dlpreopen = "$pass"; then # Link the dlpreopened libraries before other libraries for deplib in $save_deplibs; do deplibs="$deplib $deplibs" done fi if test dlopen != "$pass"; then test conv = "$pass" || { # Make sure lib_search_path contains only unique directories. lib_search_path= for dir in $newlib_search_path; do case "$lib_search_path " in *" $dir "*) ;; *) func_append lib_search_path " $dir" ;; esac done newlib_search_path= } if test prog,link = "$linkmode,$pass"; then vars="compile_deplibs finalize_deplibs" else vars=deplibs fi for var in $vars dependency_libs; do # Add libraries to $var in reverse order eval tmp_libs=\"\$$var\" new_libs= for deplib in $tmp_libs; do # FIXME: Pedantically, this is the right thing to do, so # that some nasty dependency loop isn't accidentally # broken: #new_libs="$deplib $new_libs" # Pragmatically, this seems to cause very few problems in # practice: case $deplib in -L*) new_libs="$deplib $new_libs" ;; -R*) ;; *) # And here is the reason: when a library appears more # than once as an explicit dependence of a library, or # is implicitly linked in more than once by the # compiler, it is considered special, and multiple # occurrences thereof are not removed. Compare this # with having the same library being listed as a # dependency of multiple other libraries: in this case, # we know (pedantically, we assume) the library does not # need to be listed more than once, so we keep only the # last copy. This is not always right, but it is rare # enough that we require users that really mean to play # such unportable linking tricks to link the library # using -Wl,-lname, so that libtool does not consider it # for duplicate removal. case " $specialdeplibs " in *" $deplib "*) new_libs="$deplib $new_libs" ;; *) case " $new_libs " in *" $deplib "*) ;; *) new_libs="$deplib $new_libs" ;; esac ;; esac ;; esac done tmp_libs= for deplib in $new_libs; do case $deplib in -L*) case " $tmp_libs " in *" $deplib "*) ;; *) func_append tmp_libs " $deplib" ;; esac ;; *) func_append tmp_libs " $deplib" ;; esac done eval $var=\"$tmp_libs\" done # for var fi # Add Sun CC postdeps if required: test CXX = "$tagname" && { case $host_os in linux*) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 func_suncc_cstd_abi if test no != "$suncc_use_cstd_abi"; then func_append postdeps ' -library=Cstd -library=Crun' fi ;; esac ;; solaris*) func_cc_basename "$CC" case $func_cc_basename_result in CC* | sunCC*) func_suncc_cstd_abi if test no != "$suncc_use_cstd_abi"; then func_append postdeps ' -library=Cstd -library=Crun' fi ;; esac ;; esac } # Last step: remove runtime libs from dependency_libs # (they stay in deplibs) tmp_libs= for i in $dependency_libs; do case " $predeps $postdeps $compiler_lib_search_path " in *" $i "*) i= ;; esac if test -n "$i"; then func_append tmp_libs " $i" fi done dependency_libs=$tmp_libs done # for pass if test prog = "$linkmode"; then dlfiles=$newdlfiles fi if test prog = "$linkmode" || test lib = "$linkmode"; then dlprefiles=$newdlprefiles fi case $linkmode in oldlib) if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then func_warning "'-dlopen' is ignored for archives" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "'-l' and '-L' are ignored for archives" ;; esac test -n "$rpath" && \ func_warning "'-rpath' is ignored for archives" test -n "$xrpath" && \ func_warning "'-R' is ignored for archives" test -n "$vinfo" && \ func_warning "'-version-info/-version-number' is ignored for archives" test -n "$release" && \ func_warning "'-release' is ignored for archives" test -n "$export_symbols$export_symbols_regex" && \ func_warning "'-export-symbols' is ignored for archives" # Now set the variables for building old libraries. build_libtool_libs=no oldlibs=$output func_append objs "$old_deplibs" ;; lib) # Make sure we only generate libraries of the form 'libNAME.la'. case $outputname in lib*) func_stripname 'lib' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" ;; *) test no = "$module" \ && func_fatal_help "libtool library '$output' must begin with 'lib'" if test no != "$need_lib_prefix"; then # Add the "lib" prefix for modules if required func_stripname '' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" else func_stripname '' '.la' "$outputname" libname=$func_stripname_result fi ;; esac if test -n "$objs"; then if test pass_all != "$deplibs_check_method"; then func_fatal_error "cannot build libtool library '$output' from non-libtool objects on this host:$objs" else echo $ECHO "*** Warning: Linking the shared library $output against the non-libtool" $ECHO "*** objects $objs is not portable!" func_append libobjs " $objs" fi fi test no = "$dlself" \ || func_warning "'-dlopen self' is ignored for libtool libraries" set dummy $rpath shift test 1 -lt "$#" \ && func_warning "ignoring multiple '-rpath's for a libtool library" install_libdir=$1 oldlibs= if test -z "$rpath"; then if test yes = "$build_libtool_libs"; then # Building a libtool convenience library. # Some compilers have problems with a '.al' extension so # convenience libraries should have the same extension an # archive normally would. oldlibs="$output_objdir/$libname.$libext $oldlibs" build_libtool_libs=convenience build_old_libs=yes fi test -n "$vinfo" && \ func_warning "'-version-info/-version-number' is ignored for convenience libraries" test -n "$release" && \ func_warning "'-release' is ignored for convenience libraries" else # Parse the version information argument. save_ifs=$IFS; IFS=: set dummy $vinfo 0 0 0 shift IFS=$save_ifs test -n "$7" && \ func_fatal_help "too many parameters to '-version-info'" # convert absolute version numbers to libtool ages # this retains compatibility with .la files and attempts # to make the code below a bit more comprehensible case $vinfo_number in yes) number_major=$1 number_minor=$2 number_revision=$3 # # There are really only two kinds -- those that # use the current revision as the major version # and those that subtract age and use age as # a minor version. But, then there is irix # that has an extra 1 added just for fun # case $version_type in # correct linux to gnu/linux during the next big refactor darwin|freebsd-elf|linux|osf|windows|none) func_arith $number_major + $number_minor current=$func_arith_result age=$number_minor revision=$number_revision ;; freebsd-aout|qnx|sunos) current=$number_major revision=$number_minor age=0 ;; irix|nonstopux) func_arith $number_major + $number_minor current=$func_arith_result age=$number_minor revision=$number_minor lt_irix_increment=no ;; esac ;; no) current=$1 revision=$2 age=$3 ;; esac # Check that each of the things are valid numbers. case $current in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "CURRENT '$current' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac case $revision in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "REVISION '$revision' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac case $age in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "AGE '$age' must be a nonnegative integer" func_fatal_error "'$vinfo' is not valid version information" ;; esac if test "$age" -gt "$current"; then func_error "AGE '$age' is greater than the current interface number '$current'" func_fatal_error "'$vinfo' is not valid version information" fi # Calculate the version variables. major= versuffix= verstring= case $version_type in none) ;; darwin) # Like Linux, but with the current version available in # verstring for coding it into the library header func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision # Darwin ld doesn't like 0 for these options... func_arith $current + 1 minor_current=$func_arith_result xlcverstring="$wl-compatibility_version $wl$minor_current $wl-current_version $wl$minor_current.$revision" verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" # On Darwin other compilers case $CC in nagfor*) verstring="$wl-compatibility_version $wl$minor_current $wl-current_version $wl$minor_current.$revision" ;; *) verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" ;; esac ;; freebsd-aout) major=.$current versuffix=.$current.$revision ;; freebsd-elf) func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision ;; irix | nonstopux) if test no = "$lt_irix_increment"; then func_arith $current - $age else func_arith $current - $age + 1 fi major=$func_arith_result case $version_type in nonstopux) verstring_prefix=nonstopux ;; *) verstring_prefix=sgi ;; esac verstring=$verstring_prefix$major.$revision # Add in all the interfaces that we are compatible with. loop=$revision while test 0 -ne "$loop"; do func_arith $revision - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring=$verstring_prefix$major.$iface:$verstring done # Before this point, $major must not contain '.'. major=.$major versuffix=$major.$revision ;; linux) # correct to gnu/linux during the next big refactor func_arith $current - $age major=.$func_arith_result versuffix=$major.$age.$revision ;; osf) func_arith $current - $age major=.$func_arith_result versuffix=.$current.$age.$revision verstring=$current.$age.$revision # Add in all the interfaces that we are compatible with. loop=$age while test 0 -ne "$loop"; do func_arith $current - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring=$verstring:$iface.0 done # Make executables depend on our current version. func_append verstring ":$current.0" ;; qnx) major=.$current versuffix=.$current ;; sco) major=.$current versuffix=.$current ;; sunos) major=.$current versuffix=.$current.$revision ;; windows) # Use '-' rather than '.', since we only want one # extension on DOS 8.3 file systems. func_arith $current - $age major=$func_arith_result versuffix=-$major ;; *) func_fatal_configuration "unknown library version type '$version_type'" ;; esac # Clear the version info if we defaulted, and they specified a release. if test -z "$vinfo" && test -n "$release"; then major= case $version_type in darwin) # we can't check for "0.0" in archive_cmds due to quoting # problems, so we reset it completely verstring= ;; *) verstring=0.0 ;; esac if test no = "$need_version"; then versuffix= else versuffix=.0.0 fi fi # Remove version info from name if versioning should be avoided if test yes,no = "$avoid_version,$need_version"; then major= versuffix= verstring= fi # Check to see if the archive will have undefined symbols. if test yes = "$allow_undefined"; then if test unsupported = "$allow_undefined_flag"; then if test yes = "$build_old_libs"; then func_warning "undefined symbols not allowed in $host shared libraries; building static only" build_libtool_libs=no else func_fatal_error "can't build $host shared library unless -no-undefined is specified" fi fi else # Don't allow undefined symbols. allow_undefined_flag=$no_undefined_flag fi fi func_generate_dlsyms "$libname" "$libname" : func_append libobjs " $symfileobj" test " " = "$libobjs" && libobjs= if test relink != "$opt_mode"; then # Remove our outputs, but don't remove object files since they # may have been created when compiling PIC objects. removelist= tempremovelist=`$ECHO "$output_objdir/*"` for p in $tempremovelist; do case $p in *.$objext | *.gcno) ;; $output_objdir/$outputname | $output_objdir/$libname.* | $output_objdir/$libname$release.*) if test -n "$precious_files_regex"; then if $ECHO "$p" | $EGREP -e "$precious_files_regex" >/dev/null 2>&1 then continue fi fi func_append removelist " $p" ;; *) ;; esac done test -n "$removelist" && \ func_show_eval "${RM}r \$removelist" fi # Now set the variables for building old libraries. if test yes = "$build_old_libs" && test convenience != "$build_libtool_libs"; then func_append oldlibs " $output_objdir/$libname.$libext" # Transform .lo files to .o files. oldobjs="$objs "`$ECHO "$libobjs" | $SP2NL | $SED "/\.$libext$/d; $lo2o" | $NL2SP` fi # Eliminate all temporary directories. #for path in $notinst_path; do # lib_search_path=`$ECHO "$lib_search_path " | $SED "s% $path % %g"` # deplibs=`$ECHO "$deplibs " | $SED "s% -L$path % %g"` # dependency_libs=`$ECHO "$dependency_libs " | $SED "s% -L$path % %g"` #done if test -n "$xrpath"; then # If the user specified any rpath flags, then add them. temp_xrpath= for libdir in $xrpath; do func_replace_sysroot "$libdir" func_append temp_xrpath " -R$func_replace_sysroot_result" case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done if test yes != "$hardcode_into_libs" || test yes = "$build_old_libs"; then dependency_libs="$temp_xrpath $dependency_libs" fi fi # Make sure dlfiles contains only unique files that won't be dlpreopened old_dlfiles=$dlfiles dlfiles= for lib in $old_dlfiles; do case " $dlprefiles $dlfiles " in *" $lib "*) ;; *) func_append dlfiles " $lib" ;; esac done # Make sure dlprefiles contains only unique files old_dlprefiles=$dlprefiles dlprefiles= for lib in $old_dlprefiles; do case "$dlprefiles " in *" $lib "*) ;; *) func_append dlprefiles " $lib" ;; esac done if test yes = "$build_libtool_libs"; then if test -n "$rpath"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-beos* | *-cegcc* | *-*-haiku*) # these systems don't actually have a c library (as such)! ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C library is in the System framework func_append deplibs " System.ltframework" ;; *-*-netbsd*) # Don't link with libc until the a.out ld.so is fixed. ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc due to us having libc/libc_r. ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work ;; *) # Add libc to deplibs on all other systems if necessary. if test yes = "$build_libtool_need_lc"; then func_append deplibs " -lc" fi ;; esac fi # Transform deplibs into only deplibs that can be linked in shared. name_save=$name libname_save=$libname release_save=$release versuffix_save=$versuffix major_save=$major # I'm not sure if I'm treating the release correctly. I think # release should show up in the -l (ie -lgmp5) so we don't want to # add it in twice. Is that correct? release= versuffix= major= newdeplibs= droppeddeps=no case $deplibs_check_method in pass_all) # Don't check for shared/static. Everything works. # This might be a little naive. We might want to check # whether the library exists or not. But this is on # osf3 & osf4 and I'm not really sure... Just # implementing what was already the behavior. newdeplibs=$deplibs ;; test_compile) # This code stresses the "libraries are programs" paradigm to its # limits. Maybe even breaks it. We compile a program, linking it # against the deplibs as a proxy for the library. Then we can check # whether they linked in statically or dynamically with ldd. $opt_dry_run || $RM conftest.c cat > conftest.c </dev/null` $nocaseglob else potential_libs=`ls $i/$libnameglob[.-]* 2>/dev/null` fi for potent_lib in $potential_libs; do # Follow soft links. if ls -lLd "$potent_lib" 2>/dev/null | $GREP " -> " >/dev/null; then continue fi # The statement above tries to avoid entering an # endless loop below, in case of cyclic links. # We might still enter an endless loop, since a link # loop can be closed while we follow links, # but so what? potlib=$potent_lib while test -h "$potlib" 2>/dev/null; do potliblink=`ls -ld $potlib | $SED 's/.* -> //'` case $potliblink in [\\/]* | [A-Za-z]:[\\/]*) potlib=$potliblink;; *) potlib=`$ECHO "$potlib" | $SED 's|[^/]*$||'`"$potliblink";; esac done if eval $file_magic_cmd \"\$potlib\" 2>/dev/null | $SED -e 10q | $EGREP "$file_magic_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib= break 2 fi done done fi if test -n "$a_deplib"; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib"; then $ECHO "*** with $libname but no candidates were found. (...for file magic test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a file magic. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` for a_deplib in $deplibs; do case $a_deplib in -l*) func_stripname -l '' "$a_deplib" name=$func_stripname_result if test yes = "$allow_libtool_libs_with_static_runtimes"; then case " $predeps $postdeps " in *" $a_deplib "*) func_append newdeplibs " $a_deplib" a_deplib= ;; esac fi if test -n "$a_deplib"; then libname=`eval "\\$ECHO \"$libname_spec\""` for i in $lib_search_path $sys_lib_search_path $shlib_search_path; do potential_libs=`ls $i/$libname[.-]* 2>/dev/null` for potent_lib in $potential_libs; do potlib=$potent_lib # see symlink-check above in file_magic test if eval "\$ECHO \"$potent_lib\"" 2>/dev/null | $SED 10q | \ $EGREP "$match_pattern_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib= break 2 fi done done fi if test -n "$a_deplib"; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib"; then $ECHO "*** with $libname but no candidates were found. (...for regex pattern test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a regex pattern. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; none | unknown | *) newdeplibs= tmp_deplibs=`$ECHO " $deplibs" | $SED 's/ -lc$//; s/ -[LR][^ ]*//g'` if test yes = "$allow_libtool_libs_with_static_runtimes"; then for i in $predeps $postdeps; do # can't use Xsed below, because $i might contain '/' tmp_deplibs=`$ECHO " $tmp_deplibs" | $SED "s|$i||"` done fi case $tmp_deplibs in *[!\ \ ]*) echo if test none = "$deplibs_check_method"; then echo "*** Warning: inter-library dependencies are not supported in this platform." else echo "*** Warning: inter-library dependencies are not known to be supported." fi echo "*** All declared inter-library dependencies are being dropped." droppeddeps=yes ;; esac ;; esac versuffix=$versuffix_save major=$major_save release=$release_save libname=$libname_save name=$name_save case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library with the System framework newdeplibs=`$ECHO " $newdeplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac if test yes = "$droppeddeps"; then if test yes = "$module"; then echo echo "*** Warning: libtool could not satisfy all declared inter-library" $ECHO "*** dependencies of module $libname. Therefore, libtool will create" echo "*** a static module, that should work as long as the dlopening" echo "*** application is linked with the -dlopen flag." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using 'nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** 'nm' from GNU binutils and a full rebuild may help." fi if test no = "$build_old_libs"; then oldlibs=$output_objdir/$libname.$libext build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi else echo "*** The inter-library dependencies that have been dropped here will be" echo "*** automatically added whenever a program is linked with this library" echo "*** or is declared to -dlopen it." if test no = "$allow_undefined"; then echo echo "*** Since this library must not contain undefined symbols," echo "*** because either the platform does not support them or" echo "*** it was explicitly requested with -no-undefined," echo "*** libtool will only create a static version of it." if test no = "$build_old_libs"; then oldlibs=$output_objdir/$libname.$libext build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi fi fi # Done checking deplibs! deplibs=$newdeplibs fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" case $host in *-*-darwin*) newdeplibs=`$ECHO " $newdeplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` new_inherited_linker_flags=`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` deplibs=`$ECHO " $deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done deplibs=$new_libs # All the library-specific variables (install_libdir is set above). library_names= old_library= dlname= # Test again, we may have decided not to build it any more if test yes = "$build_libtool_libs"; then # Remove $wl instances when linking with ld. # FIXME: should test the right _cmds variable. case $archive_cmds in *\$LD\ *) wl= ;; esac if test yes = "$hardcode_into_libs"; then # Hardcode the library paths hardcode_libdirs= dep_rpath= rpath=$finalize_rpath test relink = "$opt_mode" || rpath=$compile_rpath$rpath for libdir in $rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then func_replace_sysroot "$libdir" libdir=$func_replace_sysroot_result if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append dep_rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval "dep_rpath=\"$hardcode_libdir_flag_spec\"" fi if test -n "$runpath_var" && test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done eval "$runpath_var='$rpath\$$runpath_var'; export $runpath_var" fi test -n "$dep_rpath" && deplibs="$dep_rpath $deplibs" fi shlibpath=$finalize_shlibpath test relink = "$opt_mode" || shlibpath=$compile_shlibpath$shlibpath if test -n "$shlibpath"; then eval "$shlibpath_var='$shlibpath\$$shlibpath_var'; export $shlibpath_var" fi # Get the real and link names of the library. eval shared_ext=\"$shrext_cmds\" eval library_names=\"$library_names_spec\" set dummy $library_names shift realname=$1 shift if test -n "$soname_spec"; then eval soname=\"$soname_spec\" else soname=$realname fi if test -z "$dlname"; then dlname=$soname fi lib=$output_objdir/$realname linknames= for link do func_append linknames " $link" done # Use standard objects if they are pic test -z "$pic_flag" && libobjs=`$ECHO "$libobjs" | $SP2NL | $SED "$lo2o" | $NL2SP` test "X$libobjs" = "X " && libobjs= delfiles= if test -n "$export_symbols" && test -n "$include_expsyms"; then $opt_dry_run || cp "$export_symbols" "$output_objdir/$libname.uexp" export_symbols=$output_objdir/$libname.uexp func_append delfiles " $export_symbols" fi orig_export_symbols= case $host_os in cygwin* | mingw* | cegcc*) if test -n "$export_symbols" && test -z "$export_symbols_regex"; then # exporting using user supplied symfile func_dll_def_p "$export_symbols" || { # and it's NOT already a .def file. Must figure out # which of the given symbols are data symbols and tag # them as such. So, trigger use of export_symbols_cmds. # export_symbols gets reassigned inside the "prepare # the list of exported symbols" if statement, so the # include_expsyms logic still works. orig_export_symbols=$export_symbols export_symbols= always_export_symbols=yes } fi ;; esac # Prepare the list of exported symbols if test -z "$export_symbols"; then if test yes = "$always_export_symbols" || test -n "$export_symbols_regex"; then func_verbose "generating symbol list for '$libname.la'" export_symbols=$output_objdir/$libname.exp $opt_dry_run || $RM $export_symbols cmds=$export_symbols_cmds save_ifs=$IFS; IFS='~' for cmd1 in $cmds; do IFS=$save_ifs # Take the normal branch if the nm_file_list_spec branch # doesn't work or if tool conversion is not needed. case $nm_file_list_spec~$to_tool_file_cmd in *~func_convert_file_noop | *~func_convert_file_msys_to_w32 | ~*) try_normal_branch=yes eval cmd=\"$cmd1\" func_len " $cmd" len=$func_len_result ;; *) try_normal_branch=no ;; esac if test yes = "$try_normal_branch" \ && { test "$len" -lt "$max_cmd_len" \ || test "$max_cmd_len" -le -1; } then func_show_eval "$cmd" 'exit $?' skipped_export=false elif test -n "$nm_file_list_spec"; then func_basename "$output" output_la=$func_basename_result save_libobjs=$libobjs save_output=$output output=$output_objdir/$output_la.nm func_to_tool_file "$output" libobjs=$nm_file_list_spec$func_to_tool_file_result func_append delfiles " $output" func_verbose "creating $NM input file list: $output" for obj in $save_libobjs; do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > "$output" eval cmd=\"$cmd1\" func_show_eval "$cmd" 'exit $?' output=$save_output libobjs=$save_libobjs skipped_export=false else # The command line is too long to execute in one step. func_verbose "using reloadable object file for export list..." skipped_export=: # Break out early, otherwise skipped_export may be # set to false by a later but shorter cmd. break fi done IFS=$save_ifs if test -n "$export_symbols_regex" && test : != "$skipped_export"; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi fi if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols=$export_symbols test -n "$orig_export_symbols" && tmp_export_symbols=$orig_export_symbols $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test : != "$skipped_export" && test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for '$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands, which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi tmp_deplibs= for test_deplib in $deplibs; do case " $convenience " in *" $test_deplib "*) ;; *) func_append tmp_deplibs " $test_deplib" ;; esac done deplibs=$tmp_deplibs if test -n "$convenience"; then if test -n "$whole_archive_flag_spec" && test yes = "$compiler_needs_object" && test -z "$libobjs"; then # extract the archives, so we have objects to list. # TODO: could optimize this to just extract one archive. whole_archive_flag_spec= fi if test -n "$whole_archive_flag_spec"; then save_libobjs=$libobjs eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= else gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $convenience func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi fi if test yes = "$thread_safe" && test -n "$thread_safe_flag_spec"; then eval flag=\"$thread_safe_flag_spec\" func_append linker_flags " $flag" fi # Make a backup of the uninstalled library when relinking if test relink = "$opt_mode"; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}U && $MV $realname ${realname}U)' || exit $? fi # Do each of the archive commands. if test yes = "$module" && test -n "$module_cmds"; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then eval test_cmds=\"$module_expsym_cmds\" cmds=$module_expsym_cmds else eval test_cmds=\"$module_cmds\" cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then eval test_cmds=\"$archive_expsym_cmds\" cmds=$archive_expsym_cmds else eval test_cmds=\"$archive_cmds\" cmds=$archive_cmds fi fi if test : != "$skipped_export" && func_len " $test_cmds" && len=$func_len_result && test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then : else # The command line is too long to link in one step, link piecewise # or, if using GNU ld and skipped_export is not :, use a linker # script. # Save the value of $output and $libobjs because we want to # use them later. If we have whole_archive_flag_spec, we # want to use save_libobjs as it was before # whole_archive_flag_spec was expanded, because we can't # assume the linker understands whole_archive_flag_spec. # This may have to be revisited, in case too many # convenience libraries get linked in and end up exceeding # the spec. if test -z "$convenience" || test -z "$whole_archive_flag_spec"; then save_libobjs=$libobjs fi save_output=$output func_basename "$output" output_la=$func_basename_result # Clear the reloadable object creation command queue and # initialize k to one. test_cmds= concat_cmds= objlist= last_robj= k=1 if test -n "$save_libobjs" && test : != "$skipped_export" && test yes = "$with_gnu_ld"; then output=$output_objdir/$output_la.lnkscript func_verbose "creating GNU ld script: $output" echo 'INPUT (' > $output for obj in $save_libobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done echo ')' >> $output func_append delfiles " $output" func_to_tool_file "$output" output=$func_to_tool_file_result elif test -n "$save_libobjs" && test : != "$skipped_export" && test -n "$file_list_spec"; then output=$output_objdir/$output_la.lnk func_verbose "creating linker input file list: $output" : > $output set x $save_libobjs shift firstobj= if test yes = "$compiler_needs_object"; then firstobj="$1 " shift fi for obj do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done func_append delfiles " $output" func_to_tool_file "$output" output=$firstobj\"$file_list_spec$func_to_tool_file_result\" else if test -n "$save_libobjs"; then func_verbose "creating reloadable object files..." output=$output_objdir/$output_la-$k.$objext eval test_cmds=\"$reload_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 # Loop over the list of objects to be linked. for obj in $save_libobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result if test -z "$objlist" || test "$len" -lt "$max_cmd_len"; then func_append objlist " $obj" else # The command $test_cmds is almost too long, add a # command to the queue. if test 1 -eq "$k"; then # The first file doesn't have a previous command to add. reload_objs=$objlist eval concat_cmds=\"$reload_cmds\" else # All subsequent reloadable object files will link in # the last one created. reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds~$reload_cmds~\$RM $last_robj\" fi last_robj=$output_objdir/$output_la-$k.$objext func_arith $k + 1 k=$func_arith_result output=$output_objdir/$output_la-$k.$objext objlist=" $obj" func_len " $last_robj" func_arith $len0 + $func_len_result len=$func_arith_result fi done # Handle the remaining objects by creating one last # reloadable object file. All subsequent reloadable object # files will link in the last one created. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds$reload_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi func_append delfiles " $output" else output= fi ${skipped_export-false} && { func_verbose "generating symbol list for '$libname.la'" export_symbols=$output_objdir/$libname.exp $opt_dry_run || $RM $export_symbols libobjs=$output # Append the command to create the export file. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$export_symbols_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi } test -n "$save_libobjs" && func_verbose "creating a temporary reloadable object file: $output" # Loop through the commands generated above and execute them. save_ifs=$IFS; IFS='~' for cmd in $concat_cmds; do IFS=$save_ifs $opt_quiet || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test relink = "$opt_mode"; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS=$save_ifs if test -n "$export_symbols_regex" && ${skipped_export-false}; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi ${skipped_export-false} && { if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols=$export_symbols test -n "$orig_export_symbols" && tmp_export_symbols=$orig_export_symbols $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for '$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands, which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi } libobjs=$output # Restore the value of output. output=$save_output if test -n "$convenience" && test -n "$whole_archive_flag_spec"; then eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= fi # Expand the library linking commands again to reset the # value of $libobjs for piecewise linking. # Do each of the archive commands. if test yes = "$module" && test -n "$module_cmds"; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then cmds=$module_expsym_cmds else cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then cmds=$archive_expsym_cmds else cmds=$archive_cmds fi fi fi if test -n "$delfiles"; then # Append the command to remove temporary files to $cmds. eval cmds=\"\$cmds~\$RM $delfiles\" fi # Add any objects from preloaded convenience libraries if test -n "$dlprefiles"; then gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $dlprefiles func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi save_ifs=$IFS; IFS='~' for cmd in $cmds; do IFS=$sp$nl eval cmd=\"$cmd\" IFS=$save_ifs $opt_quiet || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test relink = "$opt_mode"; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS=$save_ifs # Restore the uninstalled library and exit if test relink = "$opt_mode"; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}T && $MV $realname ${realname}T && $MV ${realname}U $realname)' || exit $? if test -n "$convenience"; then if test -z "$whole_archive_flag_spec"; then func_show_eval '${RM}r "$gentop"' fi fi exit $EXIT_SUCCESS fi # Create links to the real library. for linkname in $linknames; do if test "$realname" != "$linkname"; then func_show_eval '(cd "$output_objdir" && $RM "$linkname" && $LN_S "$realname" "$linkname")' 'exit $?' fi done # If -module or -export-dynamic was specified, set the dlname. if test yes = "$module" || test yes = "$export_dynamic"; then # On all known operating systems, these are identical. dlname=$soname fi fi ;; obj) if test -n "$dlfiles$dlprefiles" || test no != "$dlself"; then func_warning "'-dlopen' is ignored for objects" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "'-l' and '-L' are ignored for objects" ;; esac test -n "$rpath" && \ func_warning "'-rpath' is ignored for objects" test -n "$xrpath" && \ func_warning "'-R' is ignored for objects" test -n "$vinfo" && \ func_warning "'-version-info' is ignored for objects" test -n "$release" && \ func_warning "'-release' is ignored for objects" case $output in *.lo) test -n "$objs$old_deplibs" && \ func_fatal_error "cannot build library object '$output' from non-libtool objects" libobj=$output func_lo2o "$libobj" obj=$func_lo2o_result ;; *) libobj= obj=$output ;; esac # Delete the old objects. $opt_dry_run || $RM $obj $libobj # Objects from convenience libraries. This assumes # single-version convenience libraries. Whenever we create # different ones for PIC/non-PIC, this we'll have to duplicate # the extraction. reload_conv_objs= gentop= # if reload_cmds runs $LD directly, get rid of -Wl from # whole_archive_flag_spec and hope we can get by with turning comma # into space. case $reload_cmds in *\$LD[\ \$]*) wl= ;; esac if test -n "$convenience"; then if test -n "$whole_archive_flag_spec"; then eval tmp_whole_archive_flags=\"$whole_archive_flag_spec\" test -n "$wl" || tmp_whole_archive_flags=`$ECHO "$tmp_whole_archive_flags" | $SED 's|,| |g'` reload_conv_objs=$reload_objs\ $tmp_whole_archive_flags else gentop=$output_objdir/${obj}x func_append generated " $gentop" func_extract_archives $gentop $convenience reload_conv_objs="$reload_objs $func_extract_archives_result" fi fi # If we're not building shared, we need to use non_pic_objs test yes = "$build_libtool_libs" || libobjs=$non_pic_objects # Create the old-style object. reload_objs=$objs$old_deplibs' '`$ECHO "$libobjs" | $SP2NL | $SED "/\.$libext$/d; /\.lib$/d; $lo2o" | $NL2SP`' '$reload_conv_objs output=$obj func_execute_cmds "$reload_cmds" 'exit $?' # Exit if we aren't doing a library object file. if test -z "$libobj"; then if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS fi test yes = "$build_libtool_libs" || { if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi # Create an invalid libtool object if no PIC, so that we don't # accidentally link it into a program. # $show "echo timestamp > $libobj" # $opt_dry_run || eval "echo timestamp > $libobj" || exit $? exit $EXIT_SUCCESS } if test -n "$pic_flag" || test default != "$pic_mode"; then # Only do commands if we really have different PIC objects. reload_objs="$libobjs $reload_conv_objs" output=$libobj func_execute_cmds "$reload_cmds" 'exit $?' fi if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS ;; prog) case $host in *cygwin*) func_stripname '' '.exe' "$output" output=$func_stripname_result.exe;; esac test -n "$vinfo" && \ func_warning "'-version-info' is ignored for programs" test -n "$release" && \ func_warning "'-release' is ignored for programs" $preload \ && test unknown,unknown,unknown = "$dlopen_support,$dlopen_self,$dlopen_self_static" \ && func_warning "'LT_INIT([dlopen])' not used. Assuming no dlopen support." case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library is the System framework compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's/ -lc / System.ltframework /'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac case $host in *-*-darwin*) # Don't allow lazy linking, it breaks C++ global constructors # But is supposedly fixed on 10.4 or later (yay!). if test CXX = "$tagname"; then case ${MACOSX_DEPLOYMENT_TARGET-10.0} in 10.[0123]) func_append compile_command " $wl-bind_at_load" func_append finalize_command " $wl-bind_at_load" ;; esac fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $compile_deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $compile_deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done compile_deplibs=$new_libs func_append compile_command " $compile_deplibs" func_append finalize_command " $finalize_deplibs" if test -n "$rpath$xrpath"; then # If the user specified any rpath flags, then add them. for libdir in $rpath $xrpath; do # This is the magic to use -rpath. case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done fi # Now hardcode the library paths rpath= hardcode_libdirs= for libdir in $compile_rpath $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`$ECHO "$libdir" | $SED -e 's*/lib$*/bin*'` case :$dllsearchpath: in *":$libdir:"*) ;; ::) dllsearchpath=$libdir;; *) func_append dllsearchpath ":$libdir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval rpath=\" $hardcode_libdir_flag_spec\" fi compile_rpath=$rpath rpath= hardcode_libdirs= for libdir in $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs=$libdir else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$finalize_perm_rpath " in *" $libdir "*) ;; *) func_append finalize_perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir=$hardcode_libdirs eval rpath=\" $hardcode_libdir_flag_spec\" fi finalize_rpath=$rpath if test -n "$libobjs" && test yes = "$build_old_libs"; then # Transform all the library objects into standard objects. compile_command=`$ECHO "$compile_command" | $SP2NL | $SED "$lo2o" | $NL2SP` finalize_command=`$ECHO "$finalize_command" | $SP2NL | $SED "$lo2o" | $NL2SP` fi func_generate_dlsyms "$outputname" "@PROGRAM@" false # template prelinking step if test -n "$prelink_cmds"; then func_execute_cmds "$prelink_cmds" 'exit $?' fi wrappers_required=: case $host in *cegcc* | *mingw32ce*) # Disable wrappers for cegcc and mingw32ce hosts, we are cross compiling anyway. wrappers_required=false ;; *cygwin* | *mingw* ) test yes = "$build_libtool_libs" || wrappers_required=false ;; *) if test no = "$need_relink" || test yes != "$build_libtool_libs"; then wrappers_required=false fi ;; esac $wrappers_required || { # Replace the output file specification. compile_command=`$ECHO "$compile_command" | $SED 's%@OUTPUT@%'"$output"'%g'` link_command=$compile_command$compile_rpath # We have no uninstalled library dependencies, so finalize right now. exit_status=0 func_show_eval "$link_command" 'exit_status=$?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Delete the generated files. if test -f "$output_objdir/${outputname}S.$objext"; then func_show_eval '$RM "$output_objdir/${outputname}S.$objext"' fi exit $exit_status } if test -n "$compile_shlibpath$finalize_shlibpath"; then compile_command="$shlibpath_var=\"$compile_shlibpath$finalize_shlibpath\$$shlibpath_var\" $compile_command" fi if test -n "$finalize_shlibpath"; then finalize_command="$shlibpath_var=\"$finalize_shlibpath\$$shlibpath_var\" $finalize_command" fi compile_var= finalize_var= if test -n "$runpath_var"; then if test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done compile_var="$runpath_var=\"$rpath\$$runpath_var\" " fi if test -n "$finalize_perm_rpath"; then # We should set the runpath_var. rpath= for dir in $finalize_perm_rpath; do func_append rpath "$dir:" done finalize_var="$runpath_var=\"$rpath\$$runpath_var\" " fi fi if test yes = "$no_install"; then # We don't need to create a wrapper script. link_command=$compile_var$compile_command$compile_rpath # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output"'%g'` # Delete the old output file. $opt_dry_run || $RM $output # Link the executable and exit func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi exit $EXIT_SUCCESS fi case $hardcode_action,$fast_install in relink,*) # Fast installation is not supported link_command=$compile_var$compile_command$compile_rpath relink_command=$finalize_var$finalize_command$finalize_rpath func_warning "this platform does not like uninstalled shared libraries" func_warning "'$output' will be relinked during installation" ;; *,yes) link_command=$finalize_var$compile_command$finalize_rpath relink_command=`$ECHO "$compile_var$compile_command$compile_rpath" | $SED 's%@OUTPUT@%\$progdir/\$file%g'` ;; *,no) link_command=$compile_var$compile_command$compile_rpath relink_command=$finalize_var$finalize_command$finalize_rpath ;; *,needless) link_command=$finalize_var$compile_command$finalize_rpath relink_command= ;; esac # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output_objdir/$outputname"'%g'` # Delete the old output files. $opt_dry_run || $RM $output $output_objdir/$outputname $output_objdir/lt-$outputname func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output_objdir/$outputname" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output_objdir/$outputname"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Now create the wrapper script. func_verbose "creating $output" # Quote the relink command for shipping. if test -n "$relink_command"; then # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done relink_command="(cd `pwd`; $relink_command)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` fi # Only actually do things if not in dry run mode. $opt_dry_run || { # win32 will think the script is a binary if it has # a .exe suffix, so we strip it off here. case $output in *.exe) func_stripname '' '.exe' "$output" output=$func_stripname_result ;; esac # test for cygwin because mv fails w/o .exe extensions case $host in *cygwin*) exeext=.exe func_stripname '' '.exe' "$outputname" outputname=$func_stripname_result ;; *) exeext= ;; esac case $host in *cygwin* | *mingw* ) func_dirname_and_basename "$output" "" "." output_name=$func_basename_result output_path=$func_dirname_result cwrappersource=$output_path/$objdir/lt-$output_name.c cwrapper=$output_path/$output_name.exe $RM $cwrappersource $cwrapper trap "$RM $cwrappersource $cwrapper; exit $EXIT_FAILURE" 1 2 15 func_emit_cwrapperexe_src > $cwrappersource # The wrapper executable is built using the $host compiler, # because it contains $host paths and files. If cross- # compiling, it, like the target executable, must be # executed on the $host or under an emulation environment. $opt_dry_run || { $LTCC $LTCFLAGS -o $cwrapper $cwrappersource $STRIP $cwrapper } # Now, create the wrapper script for func_source use: func_ltwrapper_scriptname $cwrapper $RM $func_ltwrapper_scriptname_result trap "$RM $func_ltwrapper_scriptname_result; exit $EXIT_FAILURE" 1 2 15 $opt_dry_run || { # note: this script will not be executed, so do not chmod. if test "x$build" = "x$host"; then $cwrapper --lt-dump-script > $func_ltwrapper_scriptname_result else func_emit_wrapper no > $func_ltwrapper_scriptname_result fi } ;; * ) $RM $output trap "$RM $output; exit $EXIT_FAILURE" 1 2 15 func_emit_wrapper no > $output chmod +x $output ;; esac } exit $EXIT_SUCCESS ;; esac # See if we need to build an old-fashioned archive. for oldlib in $oldlibs; do case $build_libtool_libs in convenience) oldobjs="$libobjs_save $symfileobj" addlibs=$convenience build_libtool_libs=no ;; module) oldobjs=$libobjs_save addlibs=$old_convenience build_libtool_libs=no ;; *) oldobjs="$old_deplibs $non_pic_objects" $preload && test -f "$symfileobj" \ && func_append oldobjs " $symfileobj" addlibs=$old_convenience ;; esac if test -n "$addlibs"; then gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $addlibs func_append oldobjs " $func_extract_archives_result" fi # Do each command in the archive commands. if test -n "$old_archive_from_new_cmds" && test yes = "$build_libtool_libs"; then cmds=$old_archive_from_new_cmds else # Add any objects from preloaded convenience libraries if test -n "$dlprefiles"; then gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_extract_archives $gentop $dlprefiles func_append oldobjs " $func_extract_archives_result" fi # POSIX demands no paths to be encoded in archives. We have # to avoid creating archives with duplicate basenames if we # might have to extract them afterwards, e.g., when creating a # static archive out of a convenience library, or when linking # the entirety of a libtool archive into another (currently # not supported by libtool). if (for obj in $oldobjs do func_basename "$obj" $ECHO "$func_basename_result" done | sort | sort -uc >/dev/null 2>&1); then : else echo "copying selected object files to avoid basename conflicts..." gentop=$output_objdir/${outputname}x func_append generated " $gentop" func_mkdir_p "$gentop" save_oldobjs=$oldobjs oldobjs= counter=1 for obj in $save_oldobjs do func_basename "$obj" objbase=$func_basename_result case " $oldobjs " in " ") oldobjs=$obj ;; *[\ /]"$objbase "*) while :; do # Make sure we don't pick an alternate name that also # overlaps. newobj=lt$counter-$objbase func_arith $counter + 1 counter=$func_arith_result case " $oldobjs " in *[\ /]"$newobj "*) ;; *) if test ! -f "$gentop/$newobj"; then break; fi ;; esac done func_show_eval "ln $obj $gentop/$newobj || cp $obj $gentop/$newobj" func_append oldobjs " $gentop/$newobj" ;; *) func_append oldobjs " $obj" ;; esac done fi func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result eval cmds=\"$old_archive_cmds\" func_len " $cmds" len=$func_len_result if test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then cmds=$old_archive_cmds elif test -n "$archiver_list_spec"; then func_verbose "using command file archive linking..." for obj in $oldobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > $output_objdir/$libname.libcmd func_to_tool_file "$output_objdir/$libname.libcmd" oldobjs=" $archiver_list_spec$func_to_tool_file_result" cmds=$old_archive_cmds else # the command line is too long to link in one step, link in parts func_verbose "using piecewise archive linking..." save_RANLIB=$RANLIB RANLIB=: objlist= concat_cmds= save_oldobjs=$oldobjs oldobjs= # Is there a better way of finding the last object in the list? for obj in $save_oldobjs do last_oldobj=$obj done eval test_cmds=\"$old_archive_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 for obj in $save_oldobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result func_append objlist " $obj" if test "$len" -lt "$max_cmd_len"; then : else # the above command should be used before it gets too long oldobjs=$objlist if test "$obj" = "$last_oldobj"; then RANLIB=$save_RANLIB fi test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$old_archive_cmds\" objlist= len=$len0 fi done RANLIB=$save_RANLIB oldobjs=$objlist if test -z "$oldobjs"; then eval cmds=\"\$concat_cmds\" else eval cmds=\"\$concat_cmds~\$old_archive_cmds\" fi fi fi func_execute_cmds "$cmds" 'exit $?' done test -n "$generated" && \ func_show_eval "${RM}r$generated" # Now create the libtool archive. case $output in *.la) old_library= test yes = "$build_old_libs" && old_library=$libname.$libext func_verbose "creating $output" # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done # Quote the link command for shipping. relink_command="(cd `pwd`; $SHELL \"$progpath\" $preserve_args --mode=relink $libtool_args @inst_prefix_dir@)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` if test yes = "$hardcode_automatic"; then relink_command= fi # Only create the output if not a dry run. $opt_dry_run || { for installed in no yes; do if test yes = "$installed"; then if test -z "$install_libdir"; then break fi output=$output_objdir/${outputname}i # Replace all uninstalled libtool libraries with the installed ones newdependency_libs= for deplib in $dependency_libs; do case $deplib in *.la) func_basename "$deplib" name=$func_basename_result func_resolve_sysroot "$deplib" eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $func_resolve_sysroot_result` test -z "$libdir" && \ func_fatal_error "'$deplib' is not a valid libtool archive" func_append newdependency_libs " ${lt_sysroot:+=}$libdir/$name" ;; -L*) func_stripname -L '' "$deplib" func_replace_sysroot "$func_stripname_result" func_append newdependency_libs " -L$func_replace_sysroot_result" ;; -R*) func_stripname -R '' "$deplib" func_replace_sysroot "$func_stripname_result" func_append newdependency_libs " -R$func_replace_sysroot_result" ;; *) func_append newdependency_libs " $deplib" ;; esac done dependency_libs=$newdependency_libs newdlfiles= for lib in $dlfiles; do case $lib in *.la) func_basename "$lib" name=$func_basename_result eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $lib` test -z "$libdir" && \ func_fatal_error "'$lib' is not a valid libtool archive" func_append newdlfiles " ${lt_sysroot:+=}$libdir/$name" ;; *) func_append newdlfiles " $lib" ;; esac done dlfiles=$newdlfiles newdlprefiles= for lib in $dlprefiles; do case $lib in *.la) # Only pass preopened files to the pseudo-archive (for # eventual linking with the app. that links it) if we # didn't already link the preopened objects directly into # the library: func_basename "$lib" name=$func_basename_result eval libdir=`$SED -n -e 's/^libdir=\(.*\)$/\1/p' $lib` test -z "$libdir" && \ func_fatal_error "'$lib' is not a valid libtool archive" func_append newdlprefiles " ${lt_sysroot:+=}$libdir/$name" ;; esac done dlprefiles=$newdlprefiles else newdlfiles= for lib in $dlfiles; do case $lib in [\\/]* | [A-Za-z]:[\\/]*) abs=$lib ;; *) abs=`pwd`"/$lib" ;; esac func_append newdlfiles " $abs" done dlfiles=$newdlfiles newdlprefiles= for lib in $dlprefiles; do case $lib in [\\/]* | [A-Za-z]:[\\/]*) abs=$lib ;; *) abs=`pwd`"/$lib" ;; esac func_append newdlprefiles " $abs" done dlprefiles=$newdlprefiles fi $RM $output # place dlname in correct position for cygwin # In fact, it would be nice if we could use this code for all target # systems that can't hard-code library paths into their executables # and that have no shared library path variable independent of PATH, # but it turns out we can't easily determine that from inspecting # libtool variables, so we have to hard-code the OSs to which it # applies here; at the moment, that means platforms that use the PE # object format with DLL files. See the long comment at the top of # tests/bindir.at for full details. tdlname=$dlname case $host,$output,$installed,$module,$dlname in *cygwin*,*lai,yes,no,*.dll | *mingw*,*lai,yes,no,*.dll | *cegcc*,*lai,yes,no,*.dll) # If a -bindir argument was supplied, place the dll there. if test -n "$bindir"; then func_relative_path "$install_libdir" "$bindir" tdlname=$func_relative_path_result/$dlname else # Otherwise fall back on heuristic. tdlname=../bin/$dlname fi ;; esac $ECHO > $output "\ # $outputname - a libtool library file # Generated by $PROGRAM (GNU $PACKAGE) $VERSION # # Please DO NOT delete this file! # It is necessary for linking the library. # The name that we can dlopen(3). dlname='$tdlname' # Names of this library. library_names='$library_names' # The name of the static archive. old_library='$old_library' # Linker flags that cannot go in dependency_libs. inherited_linker_flags='$new_inherited_linker_flags' # Libraries that this one depends upon. dependency_libs='$dependency_libs' # Names of additional weak libraries provided by this library weak_library_names='$weak_libs' # Version information for $libname. current=$current age=$age revision=$revision # Is this an already installed library? 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Given conflicting # choices, we go for a static library, that is the most portable, # since we can't tell whether shared libraries were disabled because # the user asked for that or because the platform doesn't support # them. This is particularly important on AIX, because we don't # support having both static and shared libraries enabled at the same # time on that platform, so we default to a shared-only configuration. # If a disable-shared tag is given, we'll fallback to a static-only # configuration. But we'll never go from static-only to shared-only. # ### BEGIN LIBTOOL TAG CONFIG: disable-shared build_libtool_libs=no build_old_libs=yes # ### END LIBTOOL TAG CONFIG: disable-shared # ### BEGIN LIBTOOL TAG CONFIG: disable-static build_old_libs=`case $build_libtool_libs in yes) echo no;; *) echo yes;; esac` # ### END LIBTOOL TAG CONFIG: disable-static # Local Variables: # mode:shell-script # sh-indentation:2 # End: libxc-3.0.0/COPYING0000664000175000017500000001672712706113517010611 00000000000000 GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundation, Inc. Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. This version of the GNU Lesser General Public License incorporates the terms and conditions of version 3 of the GNU General Public License, supplemented by the additional permissions listed below. 0. Additional Definitions. As used herein, "this License" refers to version 3 of the GNU Lesser General Public License, and the "GNU GPL" refers to version 3 of the GNU General Public License. "The Library" refers to a covered work governed by this License, other than an Application or a Combined Work as defined below. An "Application" is any work that makes use of an interface provided by the Library, but which is not otherwise based on the Library. Defining a subclass of a class defined by the Library is deemed a mode of using an interface provided by the Library. A "Combined Work" is a work produced by combining or linking an Application with the Library. The particular version of the Library with which the Combined Work was made is also called the "Linked Version". The "Minimal Corresponding Source" for a Combined Work means the Corresponding Source for the Combined Work, excluding any source code for portions of the Combined Work that, considered in isolation, are based on the Application, and not on the Linked Version. The "Corresponding Application Code" for a Combined Work means the object code and/or source code for the Application, including any data and utility programs needed for reproducing the Combined Work from the Application, but excluding the System Libraries of the Combined Work. 1. Exception to Section 3 of the GNU GPL. You may convey a covered work under sections 3 and 4 of this License without being bound by section 3 of the GNU GPL. 2. Conveying Modified Versions. If you modify a copy of the Library, and, in your modifications, a facility refers to a function or data to be supplied by an Application that uses the facility (other than as an argument passed when the facility is invoked), then you may convey a copy of the modified version: a) under this License, provided that you make a good faith effort to ensure that, in the event an Application does not supply the function or data, the facility still operates, and performs whatever part of its purpose remains meaningful, or b) under the GNU GPL, with none of the additional permissions of this License applicable to that copy. 3. Object Code Incorporating Material from Library Header Files. The object code form of an Application may incorporate material from a header file that is part of the Library. You may convey such object code under terms of your choice, provided that, if the incorporated material is not limited to numerical parameters, data structure layouts and accessors, or small macros, inline functions and templates (ten or fewer lines in length), you do both of the following: a) Give prominent notice with each copy of the object code that the Library is used in it and that the Library and its use are covered by this License. b) Accompany the object code with a copy of the GNU GPL and this license document. 4. Combined Works. You may convey a Combined Work under terms of your choice that, taken together, effectively do not restrict modification of the portions of the Library contained in the Combined Work and reverse engineering for debugging such modifications, if you also do each of the following: a) Give prominent notice with each copy of the Combined Work that the Library is used in it and that the Library and its use are covered by this License. b) Accompany the Combined Work with a copy of the GNU GPL and this license document. c) For a Combined Work that displays copyright notices during execution, include the copyright notice for the Library among these notices, as well as a reference directing the user to the copies of the GNU GPL and this license document. d) Do one of the following: 0) Convey the Minimal Corresponding Source under the terms of this License, and the Corresponding Application Code in a form suitable for, and under terms that permit, the user to recombine or relink the Application with a modified version of the Linked Version to produce a modified Combined Work, in the manner specified by section 6 of the GNU GPL for conveying Corresponding Source. 1) Use a suitable shared library mechanism for linking with the Library. 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You may place library facilities that are a work based on the Library side by side in a single library together with other library facilities that are not Applications and are not covered by this License, and convey such a combined library under terms of your choice, if you do both of the following: a) Accompany the combined library with a copy of the same work based on the Library, uncombined with any other library facilities, conveyed under the terms of this License. b) Give prominent notice with the combined library that part of it is a work based on the Library, and explaining where to find the accompanying uncombined form of the same work. 6. Revised Versions of the GNU Lesser General Public License. The Free Software Foundation may publish revised and/or new versions of the GNU Lesser General Public License from time to time. Such new versions will be similar in spirit to the present version, but may differ in detail to address new problems or concerns. Each version is given a distinguishing version number. If the Library as you received it specifies that a certain numbered version of the GNU Lesser General Public License "or any later version" applies to it, you have the option of following the terms and conditions either of that published version or of any later version published by the Free Software Foundation. If the Library as you received it does not specify a version number of the GNU Lesser General Public License, you may choose any version of the GNU Lesser General Public License ever published by the Free Software Foundation. If the Library as you received it specifies that a proxy can decide whether future versions of the GNU Lesser General Public License shall apply, that proxy's public statement of acceptance of any version is permanent authorization for you to choose that version for the Library. libxc-3.0.0/config.h.in0000664000175000017500000000731312706114727011574 00000000000000/* config.h.in. Generated from configure.ac by autoheader. */ /* The C type of a Fortran integer */ #undef CC_FORTRAN_INT /* Define to one of `_getb67', `GETB67', `getb67' for Cray-2 and Cray-YMP systems. This function is required for `alloca.c' support on those systems. */ #undef CRAY_STACKSEG_END /* Define to 1 if using `alloca.c'. */ #undef C_ALLOCA /* compiler supports line-number lines */ #undef F90_ACCEPTS_LINE_NUMBERS /* Define to dummy `main' function (if any) required to link to the Fortran libraries. */ #undef FC_DUMMY_MAIN /* Define if F77 and FC dummy `main' functions are identical. */ #undef FC_DUMMY_MAIN_EQ_F77 /* Define to a macro mangling the given C identifier (in lower and upper case), which must not contain underscores, for linking with Fortran. */ #undef FC_FUNC /* As FC_FUNC, but for C identifiers containing underscores. */ #undef FC_FUNC_ /* The size of a Fortran integer */ #undef FC_INTEGER_SIZE /* Define to 1 if you have `alloca', as a function or macro. */ #undef HAVE_ALLOCA /* Define to 1 if you have and it should be used (not on Ultrix). */ #undef HAVE_ALLOCA_H /* libm includes cbrt */ #undef HAVE_CBRT /* libm includes cbrtf */ #undef HAVE_CBRTF /* Define to 1 if you have the header file. */ #undef HAVE_DLFCN_H /* libm includes feenableexcept */ #undef HAVE_FEENABLEEXCEPT /* Defined if libxc is compiled with fortran support */ #undef HAVE_FORTRAN /* Define to 1 if you have the header file. */ #undef HAVE_INTTYPES_H /* Define to 1 if you have the header file. */ #undef HAVE_MEMORY_H /* libm includes sqrtf */ #undef HAVE_SQRTF /* Define to 1 if you have the header file. */ #undef HAVE_STDINT_H /* Define to 1 if you have the header file. */ #undef HAVE_STDLIB_H /* Define to 1 if you have the header file. */ #undef HAVE_STRINGS_H /* Define to 1 if you have the header file. */ #undef HAVE_STRING_H /* Define to 1 if you have the header file. */ #undef HAVE_SYS_STAT_H /* Define to 1 if you have the header file. */ #undef HAVE_SYS_TYPES_H /* Define to 1 if you have the header file. */ #undef HAVE_UNISTD_H /* compiler supports Fortran 2003 iso_c_binding */ #undef ISO_C_BINDING /* compiler supports long lines */ #undef LONG_LINES /* Define to the sub-directory where libtool stores uninstalled libraries. */ #undef LT_OBJDIR /* Name of package */ #undef PACKAGE /* Define to the address where bug reports for this package should be sent. */ #undef PACKAGE_BUGREPORT /* Define to the full name of this package. */ #undef PACKAGE_NAME /* Define to the full name and version of this package. */ #undef PACKAGE_STRING /* Define to the one symbol short name of this package. */ #undef PACKAGE_TARNAME /* Define to the home page for this package. */ #undef PACKAGE_URL /* Define to the version of this package. */ #undef PACKAGE_VERSION /* The size of `void*', as computed by sizeof. */ #undef SIZEOF_VOIDP /* If using the C implementation of alloca, define if you know the direction of stack growth for your system; otherwise it will be automatically deduced at runtime. STACK_DIRECTION > 0 => grows toward higher addresses STACK_DIRECTION < 0 => grows toward lower addresses STACK_DIRECTION = 0 => direction of growth unknown */ #undef STACK_DIRECTION /* Define to 1 if you have the ANSI C header files. */ #undef STDC_HEADERS /* Version number of package */ #undef VERSION /* Define to `__inline__' or `__inline' if that's what the C compiler calls it, or to nothing if 'inline' is not supported under any name. */ #ifndef __cplusplus #undef inline #endif /* Define to `unsigned int' if does not define. */ #undef size_t libxc-3.0.0/Makefile.am0000664000175000017500000000323712706113517011602 00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA ## 02110-1301, USA. ## ## $Id: Makefile.am 12319 2016-04-20 00:28:01Z dstrubbe $ ACLOCAL_AMFLAGS = -I m4 SUBDIRS = build src testsuite include_HEADERS = xc_version.h EXTRA_DIST = ChangeLog PACKAGING TODO CLEANFILES = *~ *.bak rpm: dist @topdir=`rpmbuild --showrc | @GREP@ ': *_topdir' | cut -f 2`; \ mv -f $(PACKAGE)-$(VERSION).tar.gz $$topdir/SOURCES; \ cp build/$(PACKAGE).spec $$topdir/SPECS; \ rpmbuild -ba $$topdir/SPECS/$(PACKAGE).spec; \ echo "-------------------------------------------------------------"; \ echo " RPMs are built, and are located under:"; \ echo " $$topdir/RPMS/"; \ echo " $$topdir/SRPMS"; \ echo "-------------------------------------------------------------" # scp $(RPM_DIR)/RPMS/*/libxc*.rpm marques@www.tddft.org:/server/www/tddft.org/programs/octopus/download/ libxc-3.0.0/m4/0000775000175000017500000000000012706114747010147 500000000000000libxc-3.0.0/m4/fcflags.m40000664000175000017500000000561712706113517011741 00000000000000## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 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Don't reset it otherwise the implied search dnl # for best performing tool in a list breaks down. $1_max=$ac_count fi # 10*(2^10) chars as input seems more than enough test $ac_count -gt 10 && break done rm -f conftest.in conftest.tmp conftest.nl conftest.out]) ]) # _AC_PATH_PROG_FLAVOR_GNU(PROGRAM-PATH, IF-SUCCESS, [IF-FAILURE]) # ---------------------------------------------------------------- m4_define([_AC_PATH_PROG_FLAVOR_GNU], [# Check for GNU $1 case `"$1" --version 2>&1` in *GNU*) $2;; m4_ifval([$3], [*) $3;; ])esac ])# _AC_PATH_PROG_FLAVOR_GNU libxc-3.0.0/m4/fortran.m40000664000175000017500000001266312706113517012006 00000000000000## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA ## 02110-1301, USA. ## ## $Id: fortran.m4 12319 2016-04-20 00:28:01Z dstrubbe $ ## ################################################ # Check whether the compiler accepts very long lines. # ---------------------------------- AC_DEFUN([ACX_LONG_FORTRAN_LINES], [AC_MSG_CHECKING([whether the compiler accepts very long lines]) AC_COMPILE_IFELSE( AC_LANG_PROGRAM( [], [ write(*, *) '456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678904567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789001234567890123456789045678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890' ]), [acx_long_lines_ok=yes; AC_DEFINE(LONG_LINES, 1, [compiler supports long lines])], [acx_long_lines_ok=no]) AC_SUBST([LONG_LINES], [$acx_long_lines_ok]) AC_MSG_RESULT($acx_long_lines_ok) ]) ################################################ # Check whether the compiler accepts preprocessor "# line-number" lines. # ---------------------------------- AC_DEFUN([ACX_F90_ACCEPTS_LINE_NUMBERS], [ AC_MSG_CHECKING([whether the compiler accepts "line-number" lines cast by the preprocessor]) AC_COMPILE_IFELSE( AC_LANG_PROGRAM( [], [# 1]), [acx_f90_accepts_line_numbers_ok=yes AC_DEFINE(F90_ACCEPTS_LINE_NUMBERS, 1, [compiler supports line-number lines])], [acx_f90_accepts_line_numbers_ok=no]) AC_SUBST(F90_ACCEPTS_LINE_NUMBERS, $acx_f90_accepts_line_numbers_ok) AC_MSG_RESULT($acx_f90_accepts_line_numbers_ok) ] ) ################################################ # Check for the presence of a given function in Fortran. # It substitutes AC_CHECK_FUNC, since the latter # seems to fail with some autotools versions, due to a call to some broken # version of AC_LANG_FUNC_LINK_TRY. AC_DEFUN([ACX_FORTRAN_CHECK_FUNC], [ AC_MSG_CHECKING([for $1]) AC_LANG_PUSH(Fortran)dnl AC_LINK_IFELSE([AC_LANG_CALL([], [$1])], [ acx_fortran_check_func=yes AC_DEFINE_UNQUOTED(AS_TR_CPP([HAVE_$1]),1, [Define if the $1 function can be called from Fortran])], [ acx_fortran_check_func=no ])dnl AC_LANG_POP(Fortran)dnl AC_MSG_RESULT($acx_fortran_check_func) ]) ################################################ # AC_LANG_FUNC_LINK_TRY(Fortran)(FUNCTION) # ---------------------------------- m4_define([AC_LANG_FUNC_LINK_TRY(Fortran)], [AC_LANG_PROGRAM([], [call [$1]])]) ################################################ # Fortran preprocessing # --------------------------- # like built-in AC_EGREP_CPP, only using FCCPP, .F90 file, and regular grep # some cpp's will behave differently on .F90 and on .c files # using $GREP or $EGREP would imply AC_REQUIRE(AC_PROG_GREP) which leads to this warning: # configure.ac:189: *GNU* is m4_require'd but not m4_defun'd AC_DEFUN([ACX_GREP_FCCPP],[ AC_ARG_VAR(FCCPP, [Fortran preprocessor]) echo "$2" > conftest.F90 if (eval "$FCCPP conftest.F90") 2>&5 | grep "$1" >/dev/null 2>&1; then : $3 else $4 fi rm -f conftest* ]) AC_DEFUN([ACX_FCCPP],[ # "gcc -E -x c" means treat the file as if it were C. For some reason, when gcc identifies the source # as Fortran, it will not concatenate tokens in preprocessing, so we must trick it. for FCCPP_base in "$FCCPP" "/lib/cpp" "$CPP" "$CPP -x c" "`which cpp`"; do # cycle if blank if test -z "$FCCPP_base"; then continue fi for FCCPP in "$FCCPP_base" "$FCCPP_base -ansi"; do AC_MSG_CHECKING([whether $FCCPP is usable for Fortran preprocessing]) acx_fpp_ok=yes ACX_GREP_FCCPP([anything], AC_LANG_PROGRAM([],[anything]), [], [acx_fpp_ok=no; AC_MSG_RESULT([preprocessor cannot be run]); break]) # very unlikely that adding -ansi will allow it to be run at all ACX_GREP_FCCPP([hi], AC_LANG_PROGRAM([],[ #define ADD_I(x) x ## i ADD_I(h)]), [], [acx_fpp_ok=no; AC_MSG_RESULT([preprocessor does not concatenate tokens])]) # in Fortran this is string concatenation, must not be stripped # some cpp's (e.g. icc -E -ansi) might actually insert a space between // too which is not acceptable ACX_GREP_FCCPP([rout // ine], AC_LANG_PROGRAM([],[ #define PUSH_SUB(x) x // ine PUSH_SUB(rout)]), [], [acx_fpp_ok=no; AC_MSG_RESULT([preprocessor mangles C++ style comment])]) if test x"$acx_fpp_ok" = xyes; then AC_MSG_RESULT([yes]) break fi done if test x"$acx_fpp_ok" = xyes; then break fi done if test x"$acx_fpp_ok" = xno; then AC_MSG_ERROR([Could not find preprocessor usable for Fortran.]) fi AC_SUBST(FCCPP) ]) libxc-3.0.0/m4/ltsugar.m40000644000175000017500000001044012706113516012000 00000000000000# ltsugar.m4 -- libtool m4 base layer. -*-Autoconf-*- # # Copyright (C) 2004-2005, 2007-2008, 2011-2015 Free Software # Foundation, Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 6 ltsugar.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTSUGAR_VERSION], [m4_if([0.1])]) # lt_join(SEP, ARG1, [ARG2...]) # ----------------------------- # Produce ARG1SEPARG2...SEPARGn, omitting [] arguments and their # associated separator. # Needed until we can rely on m4_join from Autoconf 2.62, since all earlier # versions in m4sugar had bugs. m4_define([lt_join], [m4_if([$#], [1], [], [$#], [2], [[$2]], [m4_if([$2], [], [], [[$2]_])$0([$1], m4_shift(m4_shift($@)))])]) m4_define([_lt_join], [m4_if([$#$2], [2], [], [m4_if([$2], [], [], [[$1$2]])$0([$1], m4_shift(m4_shift($@)))])]) # lt_car(LIST) # lt_cdr(LIST) # ------------ # Manipulate m4 lists. # These macros are necessary as long as will still need to support # Autoconf-2.59, which quotes differently. m4_define([lt_car], [[$1]]) m4_define([lt_cdr], [m4_if([$#], 0, [m4_fatal([$0: cannot be called without arguments])], [$#], 1, [], [m4_dquote(m4_shift($@))])]) m4_define([lt_unquote], $1) # lt_append(MACRO-NAME, STRING, [SEPARATOR]) # ------------------------------------------ # Redefine MACRO-NAME to hold its former content plus 'SEPARATOR''STRING'. # Note that neither SEPARATOR nor STRING are expanded; they are appended # to MACRO-NAME as is (leaving the expansion for when MACRO-NAME is invoked). # No SEPARATOR is output if MACRO-NAME was previously undefined (different # than defined and empty). # # This macro is needed until we can rely on Autoconf 2.62, since earlier # versions of m4sugar mistakenly expanded SEPARATOR but not STRING. m4_define([lt_append], [m4_define([$1], m4_ifdef([$1], [m4_defn([$1])[$3]])[$2])]) # lt_combine(SEP, PREFIX-LIST, INFIX, SUFFIX1, [SUFFIX2...]) # ---------------------------------------------------------- # Produce a SEP delimited list of all paired combinations of elements of # PREFIX-LIST with SUFFIX1 through SUFFIXn. Each element of the list # has the form PREFIXmINFIXSUFFIXn. # Needed until we can rely on m4_combine added in Autoconf 2.62. m4_define([lt_combine], [m4_if(m4_eval([$# > 3]), [1], [m4_pushdef([_Lt_sep], [m4_define([_Lt_sep], m4_defn([lt_car]))])]]dnl [[m4_foreach([_Lt_prefix], [$2], [m4_foreach([_Lt_suffix], ]m4_dquote(m4_dquote(m4_shift(m4_shift(m4_shift($@)))))[, [_Lt_sep([$1])[]m4_defn([_Lt_prefix])[$3]m4_defn([_Lt_suffix])])])])]) # lt_if_append_uniq(MACRO-NAME, VARNAME, [SEPARATOR], [UNIQ], [NOT-UNIQ]) # ----------------------------------------------------------------------- # Iff MACRO-NAME does not yet contain VARNAME, then append it (delimited # by SEPARATOR if supplied) and expand UNIQ, else NOT-UNIQ. m4_define([lt_if_append_uniq], [m4_ifdef([$1], [m4_if(m4_index([$3]m4_defn([$1])[$3], [$3$2$3]), [-1], [lt_append([$1], [$2], [$3])$4], [$5])], [lt_append([$1], [$2], [$3])$4])]) # lt_dict_add(DICT, KEY, VALUE) # ----------------------------- m4_define([lt_dict_add], [m4_define([$1($2)], [$3])]) # lt_dict_add_subkey(DICT, KEY, SUBKEY, VALUE) # -------------------------------------------- m4_define([lt_dict_add_subkey], [m4_define([$1($2:$3)], [$4])]) # lt_dict_fetch(DICT, KEY, [SUBKEY]) # ---------------------------------- m4_define([lt_dict_fetch], [m4_ifval([$3], m4_ifdef([$1($2:$3)], [m4_defn([$1($2:$3)])]), m4_ifdef([$1($2)], [m4_defn([$1($2)])]))]) # lt_if_dict_fetch(DICT, KEY, [SUBKEY], VALUE, IF-TRUE, [IF-FALSE]) # ----------------------------------------------------------------- m4_define([lt_if_dict_fetch], [m4_if(lt_dict_fetch([$1], [$2], [$3]), [$4], [$5], [$6])]) # lt_dict_filter(DICT, [SUBKEY], VALUE, [SEPARATOR], KEY, [...]) # -------------------------------------------------------------- m4_define([lt_dict_filter], [m4_if([$5], [], [], [lt_join(m4_quote(m4_default([$4], [[, ]])), lt_unquote(m4_split(m4_normalize(m4_foreach(_Lt_key, lt_car([m4_shiftn(4, $@)]), [lt_if_dict_fetch([$1], _Lt_key, [$2], [$3], [_Lt_key ])])))))])[]dnl ]) libxc-3.0.0/m4/ltversion.m40000644000175000017500000000127312706113516012350 00000000000000# ltversion.m4 -- version numbers -*- Autoconf -*- # # Copyright (C) 2004, 2011-2015 Free Software Foundation, Inc. # Written by Scott James Remnant, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # @configure_input@ # serial 4179 ltversion.m4 # This file is part of GNU Libtool m4_define([LT_PACKAGE_VERSION], [2.4.6]) m4_define([LT_PACKAGE_REVISION], [2.4.6]) AC_DEFUN([LTVERSION_VERSION], [macro_version='2.4.6' macro_revision='2.4.6' _LT_DECL(, macro_version, 0, [Which release of libtool.m4 was used?]) _LT_DECL(, macro_revision, 0) ]) libxc-3.0.0/m4/fc_iso_c_binding.m40000664000175000017500000000263312706113517013565 00000000000000## Copyright (C) 2008 T. Burnus ## Copyright (C) 2015 M. Oliveira ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU General Public License for more details. ## ## You should have received a copy of the GNU General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA ## 02110-1301, USA. ## ## $Id: fc_iso_c_binding.m4 12319 2016-04-20 00:28:01Z dstrubbe $ ## # # Check for Fortran 2003 iso_c_bindings support # ------------------------------------ AC_DEFUN([ACX_FC_ISO_C_BINDING], [ AC_MSG_CHECKING([for Fortran 2003 iso_c_binding]) testprog="AC_LANG_PROGRAM([],[ use iso_c_binding implicit none type(c_ptr) :: ptr ptr = c_null_ptr if (c_associated(ptr)) stop 3])" acx_iso_c_binding_ok=no AC_LINK_IFELSE($testprog, [acx_iso_c_binding_ok=yes], []) AC_MSG_RESULT([$acx_iso_c_binding_ok]) if test x"$acx_iso_c_binding_ok" = xyes; then AC_DEFINE(ISO_C_BINDING, 1, [compiler supports Fortran 2003 iso_c_binding]) $1 else $2 fi ]) libxc-3.0.0/m4/ltoptions.m40000644000175000017500000003426212706113516012362 00000000000000# Helper functions for option handling. -*- Autoconf -*- # # Copyright (C) 2004-2005, 2007-2009, 2011-2015 Free Software # Foundation, Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 8 ltoptions.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTOPTIONS_VERSION], [m4_if([1])]) # _LT_MANGLE_OPTION(MACRO-NAME, OPTION-NAME) # ------------------------------------------ m4_define([_LT_MANGLE_OPTION], [[_LT_OPTION_]m4_bpatsubst($1__$2, [[^a-zA-Z0-9_]], [_])]) # _LT_SET_OPTION(MACRO-NAME, OPTION-NAME) # --------------------------------------- # Set option OPTION-NAME for macro MACRO-NAME, and if there is a # matching handler defined, dispatch to it. Other OPTION-NAMEs are # saved as a flag. m4_define([_LT_SET_OPTION], [m4_define(_LT_MANGLE_OPTION([$1], [$2]))dnl m4_ifdef(_LT_MANGLE_DEFUN([$1], [$2]), _LT_MANGLE_DEFUN([$1], [$2]), [m4_warning([Unknown $1 option '$2'])])[]dnl ]) # _LT_IF_OPTION(MACRO-NAME, OPTION-NAME, IF-SET, [IF-NOT-SET]) # ------------------------------------------------------------ # Execute IF-SET if OPTION is set, IF-NOT-SET otherwise. m4_define([_LT_IF_OPTION], [m4_ifdef(_LT_MANGLE_OPTION([$1], [$2]), [$3], [$4])]) # _LT_UNLESS_OPTIONS(MACRO-NAME, OPTION-LIST, IF-NOT-SET) # ------------------------------------------------------- # Execute IF-NOT-SET unless all options in OPTION-LIST for MACRO-NAME # are set. m4_define([_LT_UNLESS_OPTIONS], [m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [m4_ifdef(_LT_MANGLE_OPTION([$1], _LT_Option), [m4_define([$0_found])])])[]dnl m4_ifdef([$0_found], [m4_undefine([$0_found])], [$3 ])[]dnl ]) # _LT_SET_OPTIONS(MACRO-NAME, OPTION-LIST) # ---------------------------------------- # OPTION-LIST is a space-separated list of Libtool options associated # with MACRO-NAME. If any OPTION has a matching handler declared with # LT_OPTION_DEFINE, dispatch to that macro; otherwise complain about # the unknown option and exit. m4_defun([_LT_SET_OPTIONS], [# Set options m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [_LT_SET_OPTION([$1], _LT_Option)]) m4_if([$1],[LT_INIT],[ dnl dnl Simply set some default values (i.e off) if boolean options were not dnl specified: _LT_UNLESS_OPTIONS([LT_INIT], [dlopen], [enable_dlopen=no ]) _LT_UNLESS_OPTIONS([LT_INIT], [win32-dll], [enable_win32_dll=no ]) dnl dnl If no reference was made to various pairs of opposing options, then dnl we run the default mode handler for the pair. For example, if neither dnl 'shared' nor 'disable-shared' was passed, we enable building of shared dnl archives by default: _LT_UNLESS_OPTIONS([LT_INIT], [shared disable-shared], [_LT_ENABLE_SHARED]) _LT_UNLESS_OPTIONS([LT_INIT], [static disable-static], [_LT_ENABLE_STATIC]) _LT_UNLESS_OPTIONS([LT_INIT], [pic-only no-pic], [_LT_WITH_PIC]) _LT_UNLESS_OPTIONS([LT_INIT], [fast-install disable-fast-install], [_LT_ENABLE_FAST_INSTALL]) _LT_UNLESS_OPTIONS([LT_INIT], [aix-soname=aix aix-soname=both aix-soname=svr4], [_LT_WITH_AIX_SONAME([aix])]) ]) ])# _LT_SET_OPTIONS ## --------------------------------- ## ## Macros to handle LT_INIT options. ## ## --------------------------------- ## # _LT_MANGLE_DEFUN(MACRO-NAME, OPTION-NAME) # ----------------------------------------- m4_define([_LT_MANGLE_DEFUN], [[_LT_OPTION_DEFUN_]m4_bpatsubst(m4_toupper([$1__$2]), [[^A-Z0-9_]], [_])]) # LT_OPTION_DEFINE(MACRO-NAME, OPTION-NAME, CODE) # ----------------------------------------------- m4_define([LT_OPTION_DEFINE], [m4_define(_LT_MANGLE_DEFUN([$1], [$2]), [$3])[]dnl ])# LT_OPTION_DEFINE # dlopen # ------ LT_OPTION_DEFINE([LT_INIT], [dlopen], [enable_dlopen=yes ]) AU_DEFUN([AC_LIBTOOL_DLOPEN], [_LT_SET_OPTION([LT_INIT], [dlopen]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the 'dlopen' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_DLOPEN], []) # win32-dll # --------- # Declare package support for building win32 dll's. LT_OPTION_DEFINE([LT_INIT], [win32-dll], [enable_win32_dll=yes case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-cegcc*) AC_CHECK_TOOL(AS, as, false) AC_CHECK_TOOL(DLLTOOL, dlltool, false) AC_CHECK_TOOL(OBJDUMP, objdump, false) ;; esac test -z "$AS" && AS=as _LT_DECL([], [AS], [1], [Assembler program])dnl test -z "$DLLTOOL" && DLLTOOL=dlltool _LT_DECL([], [DLLTOOL], [1], [DLL creation program])dnl test -z "$OBJDUMP" && OBJDUMP=objdump _LT_DECL([], [OBJDUMP], [1], [Object dumper program])dnl ])# win32-dll AU_DEFUN([AC_LIBTOOL_WIN32_DLL], [AC_REQUIRE([AC_CANONICAL_HOST])dnl _LT_SET_OPTION([LT_INIT], [win32-dll]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the 'win32-dll' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_WIN32_DLL], []) # _LT_ENABLE_SHARED([DEFAULT]) # ---------------------------- # implement the --enable-shared flag, and supports the 'shared' and # 'disable-shared' LT_INIT options. # DEFAULT is either 'yes' or 'no'. If omitted, it defaults to 'yes'. m4_define([_LT_ENABLE_SHARED], [m4_define([_LT_ENABLE_SHARED_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([shared], [AS_HELP_STRING([--enable-shared@<:@=PKGS@:>@], [build shared libraries @<:@default=]_LT_ENABLE_SHARED_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_shared=yes ;; no) enable_shared=no ;; *) enable_shared=no # Look at the argument we got. We use all the common list separators. lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR, for pkg in $enableval; do IFS=$lt_save_ifs if test "X$pkg" = "X$p"; then enable_shared=yes fi done IFS=$lt_save_ifs ;; esac], [enable_shared=]_LT_ENABLE_SHARED_DEFAULT) _LT_DECL([build_libtool_libs], [enable_shared], [0], [Whether or not to build shared libraries]) ])# _LT_ENABLE_SHARED LT_OPTION_DEFINE([LT_INIT], [shared], [_LT_ENABLE_SHARED([yes])]) LT_OPTION_DEFINE([LT_INIT], [disable-shared], [_LT_ENABLE_SHARED([no])]) # Old names: AC_DEFUN([AC_ENABLE_SHARED], [_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[shared]) ]) AC_DEFUN([AC_DISABLE_SHARED], [_LT_SET_OPTION([LT_INIT], [disable-shared]) ]) AU_DEFUN([AM_ENABLE_SHARED], [AC_ENABLE_SHARED($@)]) AU_DEFUN([AM_DISABLE_SHARED], [AC_DISABLE_SHARED($@)]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_ENABLE_SHARED], []) dnl AC_DEFUN([AM_DISABLE_SHARED], []) # _LT_ENABLE_STATIC([DEFAULT]) # ---------------------------- # implement the --enable-static flag, and support the 'static' and # 'disable-static' LT_INIT options. # DEFAULT is either 'yes' or 'no'. If omitted, it defaults to 'yes'. m4_define([_LT_ENABLE_STATIC], [m4_define([_LT_ENABLE_STATIC_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([static], [AS_HELP_STRING([--enable-static@<:@=PKGS@:>@], [build static libraries @<:@default=]_LT_ENABLE_STATIC_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_static=yes ;; no) enable_static=no ;; *) enable_static=no # Look at the argument we got. We use all the common list separators. lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR, for pkg in $enableval; do IFS=$lt_save_ifs if test "X$pkg" = "X$p"; then enable_static=yes fi done IFS=$lt_save_ifs ;; esac], [enable_static=]_LT_ENABLE_STATIC_DEFAULT) _LT_DECL([build_old_libs], [enable_static], [0], [Whether or not to build static libraries]) ])# _LT_ENABLE_STATIC LT_OPTION_DEFINE([LT_INIT], [static], [_LT_ENABLE_STATIC([yes])]) LT_OPTION_DEFINE([LT_INIT], [disable-static], [_LT_ENABLE_STATIC([no])]) # Old names: AC_DEFUN([AC_ENABLE_STATIC], [_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[static]) ]) AC_DEFUN([AC_DISABLE_STATIC], [_LT_SET_OPTION([LT_INIT], [disable-static]) ]) AU_DEFUN([AM_ENABLE_STATIC], [AC_ENABLE_STATIC($@)]) AU_DEFUN([AM_DISABLE_STATIC], [AC_DISABLE_STATIC($@)]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_ENABLE_STATIC], []) dnl AC_DEFUN([AM_DISABLE_STATIC], []) # _LT_ENABLE_FAST_INSTALL([DEFAULT]) # ---------------------------------- # implement the --enable-fast-install flag, and support the 'fast-install' # and 'disable-fast-install' LT_INIT options. # DEFAULT is either 'yes' or 'no'. If omitted, it defaults to 'yes'. m4_define([_LT_ENABLE_FAST_INSTALL], [m4_define([_LT_ENABLE_FAST_INSTALL_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([fast-install], [AS_HELP_STRING([--enable-fast-install@<:@=PKGS@:>@], [optimize for fast installation @<:@default=]_LT_ENABLE_FAST_INSTALL_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_fast_install=yes ;; no) enable_fast_install=no ;; *) enable_fast_install=no # Look at the argument we got. We use all the common list separators. lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR, for pkg in $enableval; do IFS=$lt_save_ifs if test "X$pkg" = "X$p"; then enable_fast_install=yes fi done IFS=$lt_save_ifs ;; esac], [enable_fast_install=]_LT_ENABLE_FAST_INSTALL_DEFAULT) _LT_DECL([fast_install], [enable_fast_install], [0], [Whether or not to optimize for fast installation])dnl ])# _LT_ENABLE_FAST_INSTALL LT_OPTION_DEFINE([LT_INIT], [fast-install], [_LT_ENABLE_FAST_INSTALL([yes])]) LT_OPTION_DEFINE([LT_INIT], [disable-fast-install], [_LT_ENABLE_FAST_INSTALL([no])]) # Old names: AU_DEFUN([AC_ENABLE_FAST_INSTALL], [_LT_SET_OPTION([LT_INIT], m4_if([$1], [no], [disable-])[fast-install]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the 'fast-install' option into LT_INIT's first parameter.]) ]) AU_DEFUN([AC_DISABLE_FAST_INSTALL], [_LT_SET_OPTION([LT_INIT], [disable-fast-install]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the 'disable-fast-install' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_ENABLE_FAST_INSTALL], []) dnl AC_DEFUN([AM_DISABLE_FAST_INSTALL], []) # _LT_WITH_AIX_SONAME([DEFAULT]) # ---------------------------------- # implement the --with-aix-soname flag, and support the `aix-soname=aix' # and `aix-soname=both' and `aix-soname=svr4' LT_INIT options. DEFAULT # is either `aix', `both' or `svr4'. If omitted, it defaults to `aix'. m4_define([_LT_WITH_AIX_SONAME], [m4_define([_LT_WITH_AIX_SONAME_DEFAULT], [m4_if($1, svr4, svr4, m4_if($1, both, both, aix))])dnl shared_archive_member_spec= case $host,$enable_shared in power*-*-aix[[5-9]]*,yes) AC_MSG_CHECKING([which variant of shared library versioning to provide]) AC_ARG_WITH([aix-soname], [AS_HELP_STRING([--with-aix-soname=aix|svr4|both], [shared library versioning (aka "SONAME") variant to provide on AIX, @<:@default=]_LT_WITH_AIX_SONAME_DEFAULT[@:>@.])], [case $withval in aix|svr4|both) ;; *) AC_MSG_ERROR([Unknown argument to --with-aix-soname]) ;; esac lt_cv_with_aix_soname=$with_aix_soname], [AC_CACHE_VAL([lt_cv_with_aix_soname], [lt_cv_with_aix_soname=]_LT_WITH_AIX_SONAME_DEFAULT) with_aix_soname=$lt_cv_with_aix_soname]) AC_MSG_RESULT([$with_aix_soname]) if test aix != "$with_aix_soname"; then # For the AIX way of multilib, we name the shared archive member # based on the bitwidth used, traditionally 'shr.o' or 'shr_64.o', # and 'shr.imp' or 'shr_64.imp', respectively, for the Import File. # Even when GNU compilers ignore OBJECT_MODE but need '-maix64' flag, # the AIX toolchain works better with OBJECT_MODE set (default 32). if test 64 = "${OBJECT_MODE-32}"; then shared_archive_member_spec=shr_64 else shared_archive_member_spec=shr fi fi ;; *) with_aix_soname=aix ;; esac _LT_DECL([], [shared_archive_member_spec], [0], [Shared archive member basename, for filename based shared library versioning on AIX])dnl ])# _LT_WITH_AIX_SONAME LT_OPTION_DEFINE([LT_INIT], [aix-soname=aix], [_LT_WITH_AIX_SONAME([aix])]) LT_OPTION_DEFINE([LT_INIT], [aix-soname=both], [_LT_WITH_AIX_SONAME([both])]) LT_OPTION_DEFINE([LT_INIT], [aix-soname=svr4], [_LT_WITH_AIX_SONAME([svr4])]) # _LT_WITH_PIC([MODE]) # -------------------- # implement the --with-pic flag, and support the 'pic-only' and 'no-pic' # LT_INIT options. # MODE is either 'yes' or 'no'. If omitted, it defaults to 'both'. m4_define([_LT_WITH_PIC], [AC_ARG_WITH([pic], [AS_HELP_STRING([--with-pic@<:@=PKGS@:>@], [try to use only PIC/non-PIC objects @<:@default=use both@:>@])], [lt_p=${PACKAGE-default} case $withval in yes|no) pic_mode=$withval ;; *) pic_mode=default # Look at the argument we got. We use all the common list separators. lt_save_ifs=$IFS; IFS=$IFS$PATH_SEPARATOR, for lt_pkg in $withval; do IFS=$lt_save_ifs if test "X$lt_pkg" = "X$lt_p"; then pic_mode=yes fi done IFS=$lt_save_ifs ;; esac], [pic_mode=m4_default([$1], [default])]) _LT_DECL([], [pic_mode], [0], [What type of objects to build])dnl ])# _LT_WITH_PIC LT_OPTION_DEFINE([LT_INIT], [pic-only], [_LT_WITH_PIC([yes])]) LT_OPTION_DEFINE([LT_INIT], [no-pic], [_LT_WITH_PIC([no])]) # Old name: AU_DEFUN([AC_LIBTOOL_PICMODE], [_LT_SET_OPTION([LT_INIT], [pic-only]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the 'pic-only' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_PICMODE], []) ## ----------------- ## ## LTDL_INIT Options ## ## ----------------- ## m4_define([_LTDL_MODE], []) LT_OPTION_DEFINE([LTDL_INIT], [nonrecursive], [m4_define([_LTDL_MODE], [nonrecursive])]) LT_OPTION_DEFINE([LTDL_INIT], [recursive], [m4_define([_LTDL_MODE], [recursive])]) LT_OPTION_DEFINE([LTDL_INIT], [subproject], [m4_define([_LTDL_MODE], [subproject])]) m4_define([_LTDL_TYPE], []) LT_OPTION_DEFINE([LTDL_INIT], [installable], [m4_define([_LTDL_TYPE], [installable])]) LT_OPTION_DEFINE([LTDL_INIT], [convenience], [m4_define([_LTDL_TYPE], [convenience])]) libxc-3.0.0/m4/ax_f90_module_extension.m40000664000175000017500000000245712706113517015062 00000000000000dnl @synopsis AX_F90_MODULE_EXTENSION dnl dnl Find Fortran 90 modules file extension. The module extension is dnl stored in the cached variable ax_cv_f90_modext, or "unknown" if the dnl extension cannot be found. dnl dnl @category Fortran dnl @author Luc Maisonobe dnl @version 2005-06-17 dnl @license AllPermissive AC_DEFUN([AX_F90_MODULE_EXTENSION],[ AC_CACHE_CHECK([Fortran 90 modules extension], ax_cv_f90_modext, [AC_LANG_PUSH(Fortran) ax_f90_mod_uppercase=no i=0 while test \( -f tmpdir_$i \) -o \( -d tmpdir_$i \) ; do i=`expr $i + 1` done mkdir tmpdir_$i cd tmpdir_$i AC_COMPILE_IFELSE([module conftest_module contains subroutine conftest_routine write(*,'(a)') 'gotcha!' end subroutine conftest_routine end module conftest_module ], [ dnl prune out 'submodule' file .smod from gcc version 6 and later ax_cv_f90_modext=`ls | grep -v smod | sed -n 's,conftest_module\.,,p'` if test x"$ax_cv_f90_modext" = x ; then dnl Some F90 compilers put module filename in uppercase letters ax_cv_f90_modext=`ls | grep -v SMOD | sed -n 's,CONFTEST_MODULE\.,,p'` if test x"$ax_cv_f90_modext" = x ; then ax_cv_f90_modext=unknown else ax_f90_mod_uppercase=yes fi fi ], [ax_cv_f90_modext=unknown]) cd .. rm -fr tmpdir_$i AC_LANG_POP(Fortran) ])]) libxc-3.0.0/m4/libtool.m40000644000175000017500000112530612706113516011774 00000000000000# libtool.m4 - Configure libtool for the host system. -*-Autoconf-*- # # Copyright (C) 1996-2001, 2003-2015 Free Software Foundation, Inc. # Written by Gordon Matzigkeit, 1996 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. m4_define([_LT_COPYING], [dnl # Copyright (C) 2014 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # GNU Libtool is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of of the License, or # (at your option) any later version. # # As a special exception to the GNU General Public License, if you # distribute this file as part of a program or library that is built # using GNU Libtool, you may include this file under the same # distribution terms that you use for the rest of that program. # # GNU Libtool is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . ]) # serial 58 LT_INIT # LT_PREREQ(VERSION) # ------------------ # Complain and exit if this libtool version is less that VERSION. m4_defun([LT_PREREQ], [m4_if(m4_version_compare(m4_defn([LT_PACKAGE_VERSION]), [$1]), -1, [m4_default([$3], [m4_fatal([Libtool version $1 or higher is required], 63)])], [$2])]) # _LT_CHECK_BUILDDIR # ------------------ # Complain if the absolute build directory name contains unusual characters m4_defun([_LT_CHECK_BUILDDIR], [case `pwd` in *\ * | *\ *) AC_MSG_WARN([Libtool does not cope well with whitespace in `pwd`]) ;; esac ]) # LT_INIT([OPTIONS]) # ------------------ AC_DEFUN([LT_INIT], [AC_PREREQ([2.62])dnl We use AC_PATH_PROGS_FEATURE_CHECK AC_REQUIRE([AC_CONFIG_AUX_DIR_DEFAULT])dnl AC_BEFORE([$0], [LT_LANG])dnl AC_BEFORE([$0], [LT_OUTPUT])dnl AC_BEFORE([$0], [LTDL_INIT])dnl m4_require([_LT_CHECK_BUILDDIR])dnl dnl Autoconf doesn't catch unexpanded LT_ macros by default: m4_pattern_forbid([^_?LT_[A-Z_]+$])dnl m4_pattern_allow([^(_LT_EOF|LT_DLGLOBAL|LT_DLLAZY_OR_NOW|LT_MULTI_MODULE)$])dnl dnl aclocal doesn't pull ltoptions.m4, ltsugar.m4, or ltversion.m4 dnl unless we require an AC_DEFUNed macro: AC_REQUIRE([LTOPTIONS_VERSION])dnl AC_REQUIRE([LTSUGAR_VERSION])dnl AC_REQUIRE([LTVERSION_VERSION])dnl AC_REQUIRE([LTOBSOLETE_VERSION])dnl m4_require([_LT_PROG_LTMAIN])dnl _LT_SHELL_INIT([SHELL=${CONFIG_SHELL-/bin/sh}]) dnl Parse OPTIONS _LT_SET_OPTIONS([$0], [$1]) # This can be used to rebuild libtool when needed LIBTOOL_DEPS=$ltmain # Always use our own libtool. LIBTOOL='$(SHELL) $(top_builddir)/libtool' AC_SUBST(LIBTOOL)dnl _LT_SETUP # Only expand once: m4_define([LT_INIT]) ])# LT_INIT # Old names: AU_ALIAS([AC_PROG_LIBTOOL], [LT_INIT]) AU_ALIAS([AM_PROG_LIBTOOL], [LT_INIT]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_PROG_LIBTOOL], []) dnl AC_DEFUN([AM_PROG_LIBTOOL], []) # _LT_PREPARE_CC_BASENAME # ----------------------- m4_defun([_LT_PREPARE_CC_BASENAME], [ # Calculate cc_basename. Skip known compiler wrappers and cross-prefix. func_cc_basename () { for cc_temp in @S|@*""; do case $cc_temp in compile | *[[\\/]]compile | ccache | *[[\\/]]ccache ) ;; distcc | *[[\\/]]distcc | purify | *[[\\/]]purify ) ;; \-*) ;; *) break;; esac done func_cc_basename_result=`$ECHO "$cc_temp" | $SED "s%.*/%%; s%^$host_alias-%%"` } ])# _LT_PREPARE_CC_BASENAME # _LT_CC_BASENAME(CC) # ------------------- # It would be clearer to call AC_REQUIREs from _LT_PREPARE_CC_BASENAME, # but that macro is also expanded into generated libtool script, which # arranges for $SED and $ECHO to be set by different means. m4_defun([_LT_CC_BASENAME], [m4_require([_LT_PREPARE_CC_BASENAME])dnl AC_REQUIRE([_LT_DECL_SED])dnl AC_REQUIRE([_LT_PROG_ECHO_BACKSLASH])dnl func_cc_basename $1 cc_basename=$func_cc_basename_result ]) # _LT_FILEUTILS_DEFAULTS # ---------------------- # It is okay to use these file commands and assume they have been set # sensibly after 'm4_require([_LT_FILEUTILS_DEFAULTS])'. m4_defun([_LT_FILEUTILS_DEFAULTS], [: ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} ])# _LT_FILEUTILS_DEFAULTS # _LT_SETUP # --------- m4_defun([_LT_SETUP], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_CANONICAL_BUILD])dnl AC_REQUIRE([_LT_PREPARE_SED_QUOTE_VARS])dnl AC_REQUIRE([_LT_PROG_ECHO_BACKSLASH])dnl _LT_DECL([], [PATH_SEPARATOR], [1], [The PATH separator for the build system])dnl dnl _LT_DECL([], [host_alias], [0], [The host system])dnl _LT_DECL([], [host], [0])dnl _LT_DECL([], [host_os], [0])dnl dnl _LT_DECL([], [build_alias], [0], [The build system])dnl _LT_DECL([], [build], [0])dnl _LT_DECL([], [build_os], [0])dnl dnl AC_REQUIRE([AC_PROG_CC])dnl AC_REQUIRE([LT_PATH_LD])dnl AC_REQUIRE([LT_PATH_NM])dnl dnl AC_REQUIRE([AC_PROG_LN_S])dnl test -z "$LN_S" && LN_S="ln -s" _LT_DECL([], [LN_S], [1], [Whether we need soft or hard links])dnl dnl AC_REQUIRE([LT_CMD_MAX_LEN])dnl _LT_DECL([objext], [ac_objext], [0], [Object file suffix (normally "o")])dnl _LT_DECL([], [exeext], [0], [Executable file suffix (normally "")])dnl dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_CHECK_SHELL_FEATURES])dnl m4_require([_LT_PATH_CONVERSION_FUNCTIONS])dnl m4_require([_LT_CMD_RELOAD])dnl m4_require([_LT_CHECK_MAGIC_METHOD])dnl m4_require([_LT_CHECK_SHAREDLIB_FROM_LINKLIB])dnl m4_require([_LT_CMD_OLD_ARCHIVE])dnl m4_require([_LT_CMD_GLOBAL_SYMBOLS])dnl m4_require([_LT_WITH_SYSROOT])dnl m4_require([_LT_CMD_TRUNCATE])dnl _LT_CONFIG_LIBTOOL_INIT([ # See if we are running on zsh, and set the options that allow our # commands through without removal of \ escapes INIT. if test -n "\${ZSH_VERSION+set}"; then setopt NO_GLOB_SUBST fi ]) if test -n "${ZSH_VERSION+set}"; then setopt NO_GLOB_SUBST fi _LT_CHECK_OBJDIR m4_require([_LT_TAG_COMPILER])dnl case $host_os in aix3*) # AIX sometimes has problems with the GCC collect2 program. For some # reason, if we set the COLLECT_NAMES environment variable, the problems # vanish in a puff of smoke. if test set != "${COLLECT_NAMES+set}"; then COLLECT_NAMES= export COLLECT_NAMES fi ;; esac # Global variables: ofile=libtool can_build_shared=yes # All known linkers require a '.a' archive for static linking (except MSVC, # which needs '.lib'). libext=a with_gnu_ld=$lt_cv_prog_gnu_ld old_CC=$CC old_CFLAGS=$CFLAGS # Set sane defaults for various variables test -z "$CC" && CC=cc test -z "$LTCC" && LTCC=$CC test -z "$LTCFLAGS" && LTCFLAGS=$CFLAGS test -z "$LD" && LD=ld test -z "$ac_objext" && ac_objext=o _LT_CC_BASENAME([$compiler]) # Only perform the check for file, if the check method requires it test -z "$MAGIC_CMD" && MAGIC_CMD=file case $deplibs_check_method in file_magic*) if test "$file_magic_cmd" = '$MAGIC_CMD'; then _LT_PATH_MAGIC fi ;; esac # Use C for the default configuration in the libtool script LT_SUPPORTED_TAG([CC]) _LT_LANG_C_CONFIG _LT_LANG_DEFAULT_CONFIG _LT_CONFIG_COMMANDS ])# _LT_SETUP # _LT_PREPARE_SED_QUOTE_VARS # -------------------------- # Define a few sed substitution that help us do robust quoting. m4_defun([_LT_PREPARE_SED_QUOTE_VARS], [# Backslashify metacharacters that are still active within # double-quoted strings. sed_quote_subst='s/\([["`$\\]]\)/\\\1/g' # Same as above, but do not quote variable references. double_quote_subst='s/\([["`\\]]\)/\\\1/g' # Sed substitution to delay expansion of an escaped shell variable in a # double_quote_subst'ed string. delay_variable_subst='s/\\\\\\\\\\\$/\\\\\\$/g' # Sed substitution to delay expansion of an escaped single quote. delay_single_quote_subst='s/'\''/'\'\\\\\\\'\''/g' # Sed substitution to avoid accidental globbing in evaled expressions no_glob_subst='s/\*/\\\*/g' ]) # _LT_PROG_LTMAIN # --------------- # Note that this code is called both from 'configure', and 'config.status' # now that we use AC_CONFIG_COMMANDS to generate libtool. Notably, # 'config.status' has no value for ac_aux_dir unless we are using Automake, # so we pass a copy along to make sure it has a sensible value anyway. m4_defun([_LT_PROG_LTMAIN], [m4_ifdef([AC_REQUIRE_AUX_FILE], [AC_REQUIRE_AUX_FILE([ltmain.sh])])dnl _LT_CONFIG_LIBTOOL_INIT([ac_aux_dir='$ac_aux_dir']) ltmain=$ac_aux_dir/ltmain.sh ])# _LT_PROG_LTMAIN ## ------------------------------------- ## ## Accumulate code for creating libtool. ## ## ------------------------------------- ## # So that we can recreate a full libtool script including additional # tags, we accumulate the chunks of code to send to AC_CONFIG_COMMANDS # in macros and then make a single call at the end using the 'libtool' # label. # _LT_CONFIG_LIBTOOL_INIT([INIT-COMMANDS]) # ---------------------------------------- # Register INIT-COMMANDS to be passed to AC_CONFIG_COMMANDS later. m4_define([_LT_CONFIG_LIBTOOL_INIT], [m4_ifval([$1], [m4_append([_LT_OUTPUT_LIBTOOL_INIT], [$1 ])])]) # Initialize. m4_define([_LT_OUTPUT_LIBTOOL_INIT]) # _LT_CONFIG_LIBTOOL([COMMANDS]) # ------------------------------ # Register COMMANDS to be passed to AC_CONFIG_COMMANDS later. m4_define([_LT_CONFIG_LIBTOOL], [m4_ifval([$1], [m4_append([_LT_OUTPUT_LIBTOOL_COMMANDS], [$1 ])])]) # Initialize. m4_define([_LT_OUTPUT_LIBTOOL_COMMANDS]) # _LT_CONFIG_SAVE_COMMANDS([COMMANDS], [INIT_COMMANDS]) # ----------------------------------------------------- m4_defun([_LT_CONFIG_SAVE_COMMANDS], [_LT_CONFIG_LIBTOOL([$1]) _LT_CONFIG_LIBTOOL_INIT([$2]) ]) # _LT_FORMAT_COMMENT([COMMENT]) # ----------------------------- # Add leading comment marks to the start of each line, and a trailing # full-stop to the whole comment if one is not present already. m4_define([_LT_FORMAT_COMMENT], [m4_ifval([$1], [ m4_bpatsubst([m4_bpatsubst([$1], [^ *], [# ])], [['`$\]], [\\\&])]m4_bmatch([$1], [[!?.]$], [], [.]) )]) ## ------------------------ ## ## FIXME: Eliminate VARNAME ## ## ------------------------ ## # _LT_DECL([CONFIGNAME], VARNAME, VALUE, [DESCRIPTION], [IS-TAGGED?]) # ------------------------------------------------------------------- # CONFIGNAME is the name given to the value in the libtool script. # VARNAME is the (base) name used in the configure script. # VALUE may be 0, 1 or 2 for a computed quote escaped value based on # VARNAME. Any other value will be used directly. m4_define([_LT_DECL], [lt_if_append_uniq([lt_decl_varnames], [$2], [, ], [lt_dict_add_subkey([lt_decl_dict], [$2], [libtool_name], [m4_ifval([$1], [$1], [$2])]) lt_dict_add_subkey([lt_decl_dict], [$2], [value], [$3]) m4_ifval([$4], [lt_dict_add_subkey([lt_decl_dict], [$2], [description], [$4])]) lt_dict_add_subkey([lt_decl_dict], [$2], [tagged?], [m4_ifval([$5], [yes], [no])])]) ]) # _LT_TAGDECL([CONFIGNAME], VARNAME, VALUE, [DESCRIPTION]) # -------------------------------------------------------- m4_define([_LT_TAGDECL], [_LT_DECL([$1], [$2], [$3], [$4], [yes])]) # lt_decl_tag_varnames([SEPARATOR], [VARNAME1...]) # ------------------------------------------------ m4_define([lt_decl_tag_varnames], [_lt_decl_filter([tagged?], [yes], $@)]) # _lt_decl_filter(SUBKEY, VALUE, [SEPARATOR], [VARNAME1..]) # --------------------------------------------------------- m4_define([_lt_decl_filter], [m4_case([$#], [0], [m4_fatal([$0: too few arguments: $#])], [1], [m4_fatal([$0: too few arguments: $#: $1])], [2], [lt_dict_filter([lt_decl_dict], [$1], [$2], [], lt_decl_varnames)], [3], [lt_dict_filter([lt_decl_dict], [$1], [$2], [$3], lt_decl_varnames)], [lt_dict_filter([lt_decl_dict], $@)])[]dnl ]) # lt_decl_quote_varnames([SEPARATOR], [VARNAME1...]) # -------------------------------------------------- m4_define([lt_decl_quote_varnames], [_lt_decl_filter([value], [1], $@)]) # lt_decl_dquote_varnames([SEPARATOR], [VARNAME1...]) # --------------------------------------------------- m4_define([lt_decl_dquote_varnames], [_lt_decl_filter([value], [2], $@)]) # lt_decl_varnames_tagged([SEPARATOR], [VARNAME1...]) # --------------------------------------------------- m4_define([lt_decl_varnames_tagged], [m4_assert([$# <= 2])dnl _$0(m4_quote(m4_default([$1], [[, ]])), m4_ifval([$2], [[$2]], [m4_dquote(lt_decl_tag_varnames)]), m4_split(m4_normalize(m4_quote(_LT_TAGS)), [ ]))]) m4_define([_lt_decl_varnames_tagged], [m4_ifval([$3], [lt_combine([$1], [$2], [_], $3)])]) # lt_decl_all_varnames([SEPARATOR], [VARNAME1...]) # ------------------------------------------------ m4_define([lt_decl_all_varnames], [_$0(m4_quote(m4_default([$1], [[, ]])), m4_if([$2], [], m4_quote(lt_decl_varnames), m4_quote(m4_shift($@))))[]dnl ]) m4_define([_lt_decl_all_varnames], [lt_join($@, lt_decl_varnames_tagged([$1], lt_decl_tag_varnames([[, ]], m4_shift($@))))dnl ]) # _LT_CONFIG_STATUS_DECLARE([VARNAME]) # ------------------------------------ # Quote a variable value, and forward it to 'config.status' so that its # declaration there will have the same value as in 'configure'. VARNAME # must have a single quote delimited value for this to work. m4_define([_LT_CONFIG_STATUS_DECLARE], [$1='`$ECHO "$][$1" | $SED "$delay_single_quote_subst"`']) # _LT_CONFIG_STATUS_DECLARATIONS # ------------------------------ # We delimit libtool config variables with single quotes, so when # we write them to config.status, we have to be sure to quote all # embedded single quotes properly. In configure, this macro expands # each variable declared with _LT_DECL (and _LT_TAGDECL) into: # # ='`$ECHO "$" | $SED "$delay_single_quote_subst"`' m4_defun([_LT_CONFIG_STATUS_DECLARATIONS], [m4_foreach([_lt_var], m4_quote(lt_decl_all_varnames), [m4_n([_LT_CONFIG_STATUS_DECLARE(_lt_var)])])]) # _LT_LIBTOOL_TAGS # ---------------- # Output comment and list of tags supported by the script m4_defun([_LT_LIBTOOL_TAGS], [_LT_FORMAT_COMMENT([The names of the tagged configurations supported by this script])dnl available_tags='_LT_TAGS'dnl ]) # _LT_LIBTOOL_DECLARE(VARNAME, [TAG]) # ----------------------------------- # Extract the dictionary values for VARNAME (optionally with TAG) and # expand to a commented shell variable setting: # # # Some comment about what VAR is for. # visible_name=$lt_internal_name m4_define([_LT_LIBTOOL_DECLARE], [_LT_FORMAT_COMMENT(m4_quote(lt_dict_fetch([lt_decl_dict], [$1], [description])))[]dnl m4_pushdef([_libtool_name], m4_quote(lt_dict_fetch([lt_decl_dict], [$1], [libtool_name])))[]dnl m4_case(m4_quote(lt_dict_fetch([lt_decl_dict], [$1], [value])), [0], [_libtool_name=[$]$1], [1], [_libtool_name=$lt_[]$1], [2], [_libtool_name=$lt_[]$1], [_libtool_name=lt_dict_fetch([lt_decl_dict], [$1], [value])])[]dnl m4_ifval([$2], [_$2])[]m4_popdef([_libtool_name])[]dnl ]) # _LT_LIBTOOL_CONFIG_VARS # ----------------------- # Produce commented declarations of non-tagged libtool config variables # suitable for insertion in the LIBTOOL CONFIG section of the 'libtool' # script. Tagged libtool config variables (even for the LIBTOOL CONFIG # section) are produced by _LT_LIBTOOL_TAG_VARS. m4_defun([_LT_LIBTOOL_CONFIG_VARS], [m4_foreach([_lt_var], m4_quote(_lt_decl_filter([tagged?], [no], [], lt_decl_varnames)), [m4_n([_LT_LIBTOOL_DECLARE(_lt_var)])])]) # _LT_LIBTOOL_TAG_VARS(TAG) # ------------------------- m4_define([_LT_LIBTOOL_TAG_VARS], [m4_foreach([_lt_var], m4_quote(lt_decl_tag_varnames), [m4_n([_LT_LIBTOOL_DECLARE(_lt_var, [$1])])])]) # _LT_TAGVAR(VARNAME, [TAGNAME]) # ------------------------------ m4_define([_LT_TAGVAR], [m4_ifval([$2], [$1_$2], [$1])]) # _LT_CONFIG_COMMANDS # ------------------- # Send accumulated output to $CONFIG_STATUS. Thanks to the lists of # variables for single and double quote escaping we saved from calls # to _LT_DECL, we can put quote escaped variables declarations # into 'config.status', and then the shell code to quote escape them in # for loops in 'config.status'. Finally, any additional code accumulated # from calls to _LT_CONFIG_LIBTOOL_INIT is expanded. m4_defun([_LT_CONFIG_COMMANDS], [AC_PROVIDE_IFELSE([LT_OUTPUT], dnl If the libtool generation code has been placed in $CONFIG_LT, dnl instead of duplicating it all over again into config.status, dnl then we will have config.status run $CONFIG_LT later, so it dnl needs to know what name is stored there: [AC_CONFIG_COMMANDS([libtool], [$SHELL $CONFIG_LT || AS_EXIT(1)], [CONFIG_LT='$CONFIG_LT'])], dnl If the libtool generation code is destined for config.status, dnl expand the accumulated commands and init code now: [AC_CONFIG_COMMANDS([libtool], [_LT_OUTPUT_LIBTOOL_COMMANDS], [_LT_OUTPUT_LIBTOOL_COMMANDS_INIT])]) ])#_LT_CONFIG_COMMANDS # Initialize. m4_define([_LT_OUTPUT_LIBTOOL_COMMANDS_INIT], [ # The HP-UX ksh and POSIX shell print the target directory to stdout # if CDPATH is set. 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Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; os2*) # The test takes a long time on OS/2. lt_cv_sys_max_cmd_len=8192 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[[ ]]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len" && \ test undefined != "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test X`env echo "$teststring$teststring" 2>/dev/null` \ = "X$teststring$teststring"; } >/dev/null 2>&1 && test 17 != "$i" # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac ]) if test -n "$lt_cv_sys_max_cmd_len"; then AC_MSG_RESULT($lt_cv_sys_max_cmd_len) else AC_MSG_RESULT(none) fi max_cmd_len=$lt_cv_sys_max_cmd_len _LT_DECL([], [max_cmd_len], [0], [What is the maximum length of a command?]) ])# LT_CMD_MAX_LEN # Old name: AU_ALIAS([AC_LIBTOOL_SYS_MAX_CMD_LEN], [LT_CMD_MAX_LEN]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_SYS_MAX_CMD_LEN], []) # _LT_HEADER_DLFCN # ---------------- m4_defun([_LT_HEADER_DLFCN], [AC_CHECK_HEADERS([dlfcn.h], [], [], [AC_INCLUDES_DEFAULT])dnl ])# _LT_HEADER_DLFCN # _LT_TRY_DLOPEN_SELF (ACTION-IF-TRUE, ACTION-IF-TRUE-W-USCORE, # ACTION-IF-FALSE, ACTION-IF-CROSS-COMPILING) # ---------------------------------------------------------------- m4_defun([_LT_TRY_DLOPEN_SELF], [m4_require([_LT_HEADER_DLFCN])dnl if test yes = "$cross_compiling"; then : [$4] else lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2 lt_status=$lt_dlunknown cat > conftest.$ac_ext <<_LT_EOF [#line $LINENO "configure" #include "confdefs.h" #if HAVE_DLFCN_H #include #endif #include #ifdef RTLD_GLOBAL # define LT_DLGLOBAL RTLD_GLOBAL #else # ifdef DL_GLOBAL # define LT_DLGLOBAL DL_GLOBAL # else # define LT_DLGLOBAL 0 # endif #endif /* We may have to define LT_DLLAZY_OR_NOW in the command line if we find out it does not work in some platform. */ #ifndef LT_DLLAZY_OR_NOW # ifdef RTLD_LAZY # define LT_DLLAZY_OR_NOW RTLD_LAZY # else # ifdef DL_LAZY # define LT_DLLAZY_OR_NOW DL_LAZY # else # ifdef RTLD_NOW # define LT_DLLAZY_OR_NOW RTLD_NOW # else # ifdef DL_NOW # define LT_DLLAZY_OR_NOW DL_NOW # else # define LT_DLLAZY_OR_NOW 0 # endif # endif # endif # endif #endif /* When -fvisibility=hidden is used, assume the code has been annotated correspondingly for the symbols needed. */ #if defined __GNUC__ && (((__GNUC__ == 3) && (__GNUC_MINOR__ >= 3)) || (__GNUC__ > 3)) int fnord () __attribute__((visibility("default"))); #endif int fnord () { return 42; } int main () { void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW); int status = $lt_dlunknown; if (self) { if (dlsym (self,"fnord")) status = $lt_dlno_uscore; else { if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore; else puts (dlerror ()); } /* dlclose (self); */ } else puts (dlerror ()); return status; }] _LT_EOF if AC_TRY_EVAL(ac_link) && test -s "conftest$ac_exeext" 2>/dev/null; then (./conftest; exit; ) >&AS_MESSAGE_LOG_FD 2>/dev/null lt_status=$? case x$lt_status in x$lt_dlno_uscore) $1 ;; x$lt_dlneed_uscore) $2 ;; x$lt_dlunknown|x*) $3 ;; esac else : # compilation failed $3 fi fi rm -fr conftest* ])# _LT_TRY_DLOPEN_SELF # LT_SYS_DLOPEN_SELF # ------------------ AC_DEFUN([LT_SYS_DLOPEN_SELF], [m4_require([_LT_HEADER_DLFCN])dnl if test yes != "$enable_dlopen"; then enable_dlopen=unknown enable_dlopen_self=unknown enable_dlopen_self_static=unknown else lt_cv_dlopen=no lt_cv_dlopen_libs= case $host_os in beos*) lt_cv_dlopen=load_add_on lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ;; mingw* | pw32* | cegcc*) lt_cv_dlopen=LoadLibrary lt_cv_dlopen_libs= ;; cygwin*) lt_cv_dlopen=dlopen lt_cv_dlopen_libs= ;; darwin*) # if libdl is installed we need to link against it AC_CHECK_LIB([dl], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl],[ lt_cv_dlopen=dyld lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ]) ;; tpf*) # Don't try to run any link tests for TPF. We know it's impossible # because TPF is a cross-compiler, and we know how we open DSOs. lt_cv_dlopen=dlopen lt_cv_dlopen_libs= lt_cv_dlopen_self=no ;; *) AC_CHECK_FUNC([shl_load], [lt_cv_dlopen=shl_load], [AC_CHECK_LIB([dld], [shl_load], [lt_cv_dlopen=shl_load lt_cv_dlopen_libs=-ldld], [AC_CHECK_FUNC([dlopen], [lt_cv_dlopen=dlopen], [AC_CHECK_LIB([dl], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl], [AC_CHECK_LIB([svld], [dlopen], [lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-lsvld], [AC_CHECK_LIB([dld], [dld_link], [lt_cv_dlopen=dld_link lt_cv_dlopen_libs=-ldld]) ]) ]) ]) ]) ]) ;; esac if test no = "$lt_cv_dlopen"; then enable_dlopen=no else enable_dlopen=yes fi case $lt_cv_dlopen in dlopen) save_CPPFLAGS=$CPPFLAGS test yes = "$ac_cv_header_dlfcn_h" && CPPFLAGS="$CPPFLAGS -DHAVE_DLFCN_H" save_LDFLAGS=$LDFLAGS wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $export_dynamic_flag_spec\" save_LIBS=$LIBS LIBS="$lt_cv_dlopen_libs $LIBS" AC_CACHE_CHECK([whether a program can dlopen itself], lt_cv_dlopen_self, [dnl _LT_TRY_DLOPEN_SELF( lt_cv_dlopen_self=yes, lt_cv_dlopen_self=yes, lt_cv_dlopen_self=no, lt_cv_dlopen_self=cross) ]) if test yes = "$lt_cv_dlopen_self"; then wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $lt_prog_compiler_static\" AC_CACHE_CHECK([whether a statically linked program can dlopen itself], lt_cv_dlopen_self_static, [dnl _LT_TRY_DLOPEN_SELF( lt_cv_dlopen_self_static=yes, lt_cv_dlopen_self_static=yes, lt_cv_dlopen_self_static=no, lt_cv_dlopen_self_static=cross) ]) fi CPPFLAGS=$save_CPPFLAGS LDFLAGS=$save_LDFLAGS LIBS=$save_LIBS ;; esac case $lt_cv_dlopen_self in yes|no) enable_dlopen_self=$lt_cv_dlopen_self ;; *) enable_dlopen_self=unknown ;; esac case $lt_cv_dlopen_self_static in yes|no) enable_dlopen_self_static=$lt_cv_dlopen_self_static ;; *) enable_dlopen_self_static=unknown ;; esac fi _LT_DECL([dlopen_support], [enable_dlopen], [0], [Whether dlopen is supported]) _LT_DECL([dlopen_self], [enable_dlopen_self], [0], [Whether dlopen of programs is supported]) _LT_DECL([dlopen_self_static], [enable_dlopen_self_static], [0], [Whether dlopen of statically linked programs is supported]) ])# LT_SYS_DLOPEN_SELF # Old name: AU_ALIAS([AC_LIBTOOL_DLOPEN_SELF], [LT_SYS_DLOPEN_SELF]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_DLOPEN_SELF], []) # _LT_COMPILER_C_O([TAGNAME]) # --------------------------- # Check to see if options -c and -o are simultaneously supported by compiler. # This macro does not hard code the compiler like AC_PROG_CC_C_O. m4_defun([_LT_COMPILER_C_O], [m4_require([_LT_DECL_SED])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_TAG_COMPILER])dnl AC_CACHE_CHECK([if $compiler supports -c -o file.$ac_objext], [_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)=no $RM -r conftest 2>/dev/null mkdir conftest cd conftest mkdir out echo "$lt_simple_compile_test_code" > conftest.$ac_ext lt_compiler_flag="-o out/conftest2.$ac_objext" # Insert the option either (1) after the last *FLAGS variable, or # (2) before a word containing "conftest.", or (3) at the end. # Note that $ac_compile itself does not contain backslashes and begins # with a dollar sign (not a hyphen), so the echo should work correctly. lt_compile=`echo "$ac_compile" | $SED \ -e 's:.*FLAGS}\{0,1\} :&$lt_compiler_flag :; t' \ -e 's: [[^ ]]*conftest\.: $lt_compiler_flag&:; t' \ -e 's:$: $lt_compiler_flag:'` (eval echo "\"\$as_me:$LINENO: $lt_compile\"" >&AS_MESSAGE_LOG_FD) (eval "$lt_compile" 2>out/conftest.err) ac_status=$? cat out/conftest.err >&AS_MESSAGE_LOG_FD echo "$as_me:$LINENO: \$? = $ac_status" >&AS_MESSAGE_LOG_FD if (exit $ac_status) && test -s out/conftest2.$ac_objext then # The compiler can only warn and ignore the option if not recognized # So say no if there are warnings $ECHO "$_lt_compiler_boilerplate" | $SED '/^$/d' > out/conftest.exp $SED '/^$/d; /^ *+/d' out/conftest.err >out/conftest.er2 if test ! -s out/conftest.er2 || diff out/conftest.exp out/conftest.er2 >/dev/null; then _LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)=yes fi fi chmod u+w . 2>&AS_MESSAGE_LOG_FD $RM conftest* # SGI C++ compiler will create directory out/ii_files/ for # template instantiation test -d out/ii_files && $RM out/ii_files/* && rmdir out/ii_files $RM out/* && rmdir out cd .. $RM -r conftest $RM conftest* ]) _LT_TAGDECL([compiler_c_o], [lt_cv_prog_compiler_c_o], [1], [Does compiler simultaneously support -c and -o options?]) ])# _LT_COMPILER_C_O # _LT_COMPILER_FILE_LOCKS([TAGNAME]) # ---------------------------------- # Check to see if we can do hard links to lock some files if needed m4_defun([_LT_COMPILER_FILE_LOCKS], [m4_require([_LT_ENABLE_LOCK])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl _LT_COMPILER_C_O([$1]) hard_links=nottested if test no = "$_LT_TAGVAR(lt_cv_prog_compiler_c_o, $1)" && test no != "$need_locks"; then # do not overwrite the value of need_locks provided by the user AC_MSG_CHECKING([if we can lock with hard links]) hard_links=yes $RM conftest* ln conftest.a conftest.b 2>/dev/null && hard_links=no touch conftest.a ln conftest.a conftest.b 2>&5 || hard_links=no ln conftest.a conftest.b 2>/dev/null && hard_links=no AC_MSG_RESULT([$hard_links]) if test no = "$hard_links"; then AC_MSG_WARN(['$CC' does not support '-c -o', so 'make -j' may be unsafe]) need_locks=warn fi else need_locks=no fi _LT_DECL([], [need_locks], [1], [Must we lock files when doing compilation?]) ])# _LT_COMPILER_FILE_LOCKS # _LT_CHECK_OBJDIR # ---------------- m4_defun([_LT_CHECK_OBJDIR], [AC_CACHE_CHECK([for objdir], [lt_cv_objdir], [rm -f .libs 2>/dev/null mkdir .libs 2>/dev/null if test -d .libs; then lt_cv_objdir=.libs else # MS-DOS does not allow filenames that begin with a dot. lt_cv_objdir=_libs fi rmdir .libs 2>/dev/null]) objdir=$lt_cv_objdir _LT_DECL([], [objdir], [0], [The name of the directory that contains temporary libtool files])dnl m4_pattern_allow([LT_OBJDIR])dnl AC_DEFINE_UNQUOTED([LT_OBJDIR], "$lt_cv_objdir/", [Define to the sub-directory where libtool stores uninstalled libraries.]) ])# _LT_CHECK_OBJDIR # _LT_LINKER_HARDCODE_LIBPATH([TAGNAME]) # -------------------------------------- # Check hardcoding attributes. m4_defun([_LT_LINKER_HARDCODE_LIBPATH], [AC_MSG_CHECKING([how to hardcode library paths into programs]) _LT_TAGVAR(hardcode_action, $1)= if test -n "$_LT_TAGVAR(hardcode_libdir_flag_spec, $1)" || test -n "$_LT_TAGVAR(runpath_var, $1)" || test yes = "$_LT_TAGVAR(hardcode_automatic, $1)"; then # We can hardcode non-existent directories. if test no != "$_LT_TAGVAR(hardcode_direct, $1)" && # If the only mechanism to avoid hardcoding is shlibpath_var, we # have to relink, otherwise we might link with an installed library # when we should be linking with a yet-to-be-installed one ## test no != "$_LT_TAGVAR(hardcode_shlibpath_var, $1)" && test no != "$_LT_TAGVAR(hardcode_minus_L, $1)"; then # Linking always hardcodes the temporary library directory. _LT_TAGVAR(hardcode_action, $1)=relink else # We can link without hardcoding, and we can hardcode nonexisting dirs. _LT_TAGVAR(hardcode_action, $1)=immediate fi else # We cannot hardcode anything, or else we can only hardcode existing # directories. _LT_TAGVAR(hardcode_action, $1)=unsupported fi AC_MSG_RESULT([$_LT_TAGVAR(hardcode_action, $1)]) if test relink = "$_LT_TAGVAR(hardcode_action, $1)" || test yes = "$_LT_TAGVAR(inherit_rpath, $1)"; then # Fast installation is not supported enable_fast_install=no elif test yes = "$shlibpath_overrides_runpath" || test no = "$enable_shared"; then # Fast installation is not necessary enable_fast_install=needless fi _LT_TAGDECL([], [hardcode_action], [0], [How to hardcode a shared library path into an executable]) ])# _LT_LINKER_HARDCODE_LIBPATH # _LT_CMD_STRIPLIB # ---------------- m4_defun([_LT_CMD_STRIPLIB], [m4_require([_LT_DECL_EGREP]) striplib= old_striplib= AC_MSG_CHECKING([whether stripping libraries is possible]) if test -n "$STRIP" && $STRIP -V 2>&1 | $GREP "GNU strip" >/dev/null; then test -z "$old_striplib" && old_striplib="$STRIP --strip-debug" test -z "$striplib" && striplib="$STRIP --strip-unneeded" AC_MSG_RESULT([yes]) else # FIXME - insert some real tests, host_os isn't really good enough case $host_os in darwin*) if test -n "$STRIP"; then striplib="$STRIP -x" old_striplib="$STRIP -S" AC_MSG_RESULT([yes]) else AC_MSG_RESULT([no]) fi ;; *) AC_MSG_RESULT([no]) ;; esac fi _LT_DECL([], [old_striplib], [1], [Commands to strip libraries]) _LT_DECL([], [striplib], [1]) ])# _LT_CMD_STRIPLIB # _LT_PREPARE_MUNGE_PATH_LIST # --------------------------- # Make sure func_munge_path_list() is defined correctly. m4_defun([_LT_PREPARE_MUNGE_PATH_LIST], [[# func_munge_path_list VARIABLE PATH # ----------------------------------- # VARIABLE is name of variable containing _space_ separated list of # directories to be munged by the contents of PATH, which is string # having a format: # "DIR[:DIR]:" # string "DIR[ DIR]" will be prepended to VARIABLE # ":DIR[:DIR]" # string "DIR[ DIR]" will be appended to VARIABLE # "DIRP[:DIRP]::[DIRA:]DIRA" # string "DIRP[ DIRP]" will be prepended to VARIABLE and string # "DIRA[ DIRA]" will be appended to VARIABLE # "DIR[:DIR]" # VARIABLE will be replaced by "DIR[ DIR]" func_munge_path_list () { case x@S|@2 in x) ;; *:) eval @S|@1=\"`$ECHO @S|@2 | $SED 's/:/ /g'` \@S|@@S|@1\" ;; x:*) eval @S|@1=\"\@S|@@S|@1 `$ECHO @S|@2 | $SED 's/:/ /g'`\" ;; *::*) eval @S|@1=\"\@S|@@S|@1\ `$ECHO @S|@2 | $SED -e 's/.*:://' -e 's/:/ /g'`\" eval @S|@1=\"`$ECHO @S|@2 | $SED -e 's/::.*//' -e 's/:/ /g'`\ \@S|@@S|@1\" ;; *) eval @S|@1=\"`$ECHO @S|@2 | $SED 's/:/ /g'`\" ;; esac } ]])# _LT_PREPARE_PATH_LIST # _LT_SYS_DYNAMIC_LINKER([TAG]) # ----------------------------- # PORTME Fill in your ld.so characteristics m4_defun([_LT_SYS_DYNAMIC_LINKER], [AC_REQUIRE([AC_CANONICAL_HOST])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_FILEUTILS_DEFAULTS])dnl m4_require([_LT_DECL_OBJDUMP])dnl m4_require([_LT_DECL_SED])dnl m4_require([_LT_CHECK_SHELL_FEATURES])dnl m4_require([_LT_PREPARE_MUNGE_PATH_LIST])dnl AC_MSG_CHECKING([dynamic linker characteristics]) m4_if([$1], [], [ if test yes = "$GCC"; then case $host_os in darwin*) lt_awk_arg='/^libraries:/,/LR/' ;; *) lt_awk_arg='/^libraries:/' ;; esac case $host_os in mingw* | cegcc*) lt_sed_strip_eq='s|=\([[A-Za-z]]:\)|\1|g' ;; *) lt_sed_strip_eq='s|=/|/|g' ;; esac lt_search_path_spec=`$CC -print-search-dirs | awk $lt_awk_arg | $SED -e "s/^libraries://" -e $lt_sed_strip_eq` case $lt_search_path_spec in *\;*) # if the path contains ";" then we assume it to be the separator # otherwise default to the standard path separator (i.e. ":") - it is # assumed that no part of a normal pathname contains ";" but that should # okay in the real world where ";" in dirpaths is itself problematic. lt_search_path_spec=`$ECHO "$lt_search_path_spec" | $SED 's/;/ /g'` ;; *) lt_search_path_spec=`$ECHO "$lt_search_path_spec" | $SED "s/$PATH_SEPARATOR/ /g"` ;; esac # Ok, now we have the path, separated by spaces, we can step through it # and add multilib dir if necessary... lt_tmp_lt_search_path_spec= lt_multi_os_dir=/`$CC $CPPFLAGS $CFLAGS $LDFLAGS -print-multi-os-directory 2>/dev/null` # ...but if some path component already ends with the multilib dir we assume # that all is fine and trust -print-search-dirs as is (GCC 4.2? or newer). case "$lt_multi_os_dir; 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esac ;; haiku*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no dynamic_linker="$host_os runtime_loader" library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LIBRARY_PATH shlibpath_overrides_runpath=no sys_lib_dlsearch_path_spec='/boot/home/config/lib /boot/common/lib /boot/system/lib' hardcode_into_libs=yes ;; hpux9* | hpux10* | hpux11*) # Give a soname corresponding to the major version so that dld.sl refuses to # link against other versions. version_type=sunos need_lib_prefix=no need_version=no case $host_cpu in ia64*) shrext_cmds='.so' hardcode_into_libs=yes dynamic_linker="$host_os dld.so" shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' if test 32 = "$HPUX_IA64_MODE"; then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" sys_lib_dlsearch_path_spec=/usr/lib/hpux32 else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" sys_lib_dlsearch_path_spec=/usr/lib/hpux64 fi ;; hppa*64*) shrext_cmds='.sl' hardcode_into_libs=yes dynamic_linker="$host_os dld.sl" shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; *) shrext_cmds='.sl' dynamic_linker="$host_os dld.sl" shlibpath_var=SHLIB_PATH shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' ;; esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[[3-9]]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test yes = "$lt_cv_prog_gnu_ld"; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$release$shared_ext $libname$shared_ext' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib$libsuff /lib$libsuff /usr/local/lib$libsuff" sys_lib_dlsearch_path_spec="/usr/lib$libsuff /lib$libsuff" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; linux*android*) version_type=none # Android doesn't support versioned libraries. need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext' soname_spec='$libname$release$shared_ext' finish_cmds= shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes dynamic_linker='Android linker' # Don't embed -rpath directories since the linker doesn't support them. _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' ;; 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*nto* | *qnx*) version_type=qnx need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes dynamic_linker='ldqnx.so' ;; openbsd* | bitrig*) version_type=sunos sys_lib_dlsearch_path_spec=/usr/lib need_lib_prefix=no if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then need_version=no else need_version=yes fi library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes ;; os2*) libname_spec='$name' version_type=windows shrext_cmds=.dll need_version=no need_lib_prefix=no # OS/2 can only load a DLL with a base name of 8 characters or less. soname_spec='`test -n "$os2dllname" && libname="$os2dllname"; v=$($ECHO $release$versuffix | tr -d .-); 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rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; sunos4*) version_type=sunos library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes if test yes = "$with_gnu_ld"; then need_lib_prefix=no fi need_version=yes ;; sysv4 | sysv4.3*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH case $host_vendor in sni) shlibpath_overrides_runpath=no need_lib_prefix=no runpath_var=LD_RUN_PATH ;; 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*) lt_cv_deplibs_check_method='file_magic (s[[0-9]][[0-9]][[0-9]]|PA-RISC[[0-9]]\.[[0-9]]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[[3-9]]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd* | bitrig*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (shared object|dynamic lib) M[[0-9]][[0-9]]* Version [[0-9]]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; os2*) lt_cv_deplibs_check_method=pass_all ;; esac ]) file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[[\1]]\/[[\1]]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown _LT_DECL([], [deplibs_check_method], [1], [Method to check whether dependent libraries are shared objects]) _LT_DECL([], [file_magic_cmd], [1], [Command to use when deplibs_check_method = "file_magic"]) _LT_DECL([], [file_magic_glob], [1], [How to find potential files when deplibs_check_method = "file_magic"]) _LT_DECL([], [want_nocaseglob], [1], [Find potential files using nocaseglob when deplibs_check_method = "file_magic"]) ])# _LT_CHECK_MAGIC_METHOD # LT_PATH_NM # ---------- # find the pathname to a BSD- or MS-compatible name lister AC_DEFUN([LT_PATH_NM], [AC_REQUIRE([AC_PROG_CC])dnl AC_CACHE_CHECK([for BSD- or MS-compatible name lister (nm)], lt_cv_path_NM, [if test -n "$NM"; then # Let the user override the test. lt_cv_path_NM=$NM else lt_nm_to_check=${ac_tool_prefix}nm if test -n "$ac_tool_prefix" && test "$build" = "$host"; then lt_nm_to_check="$lt_nm_to_check nm" fi for lt_tmp_nm in $lt_nm_to_check; do lt_save_ifs=$IFS; IFS=$PATH_SEPARATOR for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do IFS=$lt_save_ifs test -z "$ac_dir" && ac_dir=. tmp_nm=$ac_dir/$lt_tmp_nm if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext"; then # Check to see if the nm accepts a BSD-compat flag. # Adding the 'sed 1q' prevents false positives on HP-UX, which says: # nm: unknown option "B" ignored # Tru64's nm complains that /dev/null is an invalid object file # MSYS converts /dev/null to NUL, MinGW nm treats NUL as empty case $build_os in mingw*) lt_bad_file=conftest.nm/nofile ;; *) lt_bad_file=/dev/null ;; esac case `"$tmp_nm" -B $lt_bad_file 2>&1 | sed '1q'` in *$lt_bad_file* | *'Invalid file or object type'*) lt_cv_path_NM="$tmp_nm -B" break 2 ;; *) case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in */dev/null*) lt_cv_path_NM="$tmp_nm -p" break 2 ;; *) lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but continue # so that we can try to find one that supports BSD flags ;; esac ;; esac fi done IFS=$lt_save_ifs done : ${lt_cv_path_NM=no} fi]) if test no != "$lt_cv_path_NM"; then NM=$lt_cv_path_NM else # Didn't find any BSD compatible name lister, look for dumpbin. if test -n "$DUMPBIN"; then : # Let the user override the test. else AC_CHECK_TOOLS(DUMPBIN, [dumpbin "link -dump"], :) case `$DUMPBIN -symbols -headers /dev/null 2>&1 | sed '1q'` in *COFF*) DUMPBIN="$DUMPBIN -symbols -headers" ;; *) DUMPBIN=: ;; esac fi AC_SUBST([DUMPBIN]) if test : != "$DUMPBIN"; then NM=$DUMPBIN fi fi test -z "$NM" && NM=nm AC_SUBST([NM]) _LT_DECL([], [NM], [1], [A BSD- or MS-compatible name lister])dnl AC_CACHE_CHECK([the name lister ($NM) interface], [lt_cv_nm_interface], [lt_cv_nm_interface="BSD nm" echo "int some_variable = 0;" > conftest.$ac_ext (eval echo "\"\$as_me:$LINENO: $ac_compile\"" >&AS_MESSAGE_LOG_FD) (eval "$ac_compile" 2>conftest.err) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: $NM \\\"conftest.$ac_objext\\\"\"" >&AS_MESSAGE_LOG_FD) (eval "$NM \"conftest.$ac_objext\"" 2>conftest.err > conftest.out) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: output\"" >&AS_MESSAGE_LOG_FD) cat conftest.out >&AS_MESSAGE_LOG_FD if $GREP 'External.*some_variable' conftest.out > /dev/null; then lt_cv_nm_interface="MS dumpbin" fi rm -f conftest*]) ])# LT_PATH_NM # Old names: AU_ALIAS([AM_PROG_NM], [LT_PATH_NM]) AU_ALIAS([AC_PROG_NM], [LT_PATH_NM]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_PROG_NM], []) dnl AC_DEFUN([AC_PROG_NM], []) # _LT_CHECK_SHAREDLIB_FROM_LINKLIB # -------------------------------- # how to determine the name of the shared library # associated with a specific link library. # -- PORTME fill in with the dynamic library characteristics m4_defun([_LT_CHECK_SHAREDLIB_FROM_LINKLIB], [m4_require([_LT_DECL_EGREP]) m4_require([_LT_DECL_OBJDUMP]) m4_require([_LT_DECL_DLLTOOL]) AC_CACHE_CHECK([how to associate runtime and link libraries], lt_cv_sharedlib_from_linklib_cmd, [lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh; # decide which one to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd=$ECHO ;; esac ]) sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO _LT_DECL([], [sharedlib_from_linklib_cmd], [1], [Command to associate shared and link libraries]) ])# _LT_CHECK_SHAREDLIB_FROM_LINKLIB # _LT_PATH_MANIFEST_TOOL # ---------------------- # locate the manifest tool m4_defun([_LT_PATH_MANIFEST_TOOL], [AC_CHECK_TOOL(MANIFEST_TOOL, mt, :) test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt AC_CACHE_CHECK([if $MANIFEST_TOOL is a manifest tool], [lt_cv_path_mainfest_tool], [lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&AS_MESSAGE_LOG_FD $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&AS_MESSAGE_LOG_FD if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest*]) if test yes != "$lt_cv_path_mainfest_tool"; then MANIFEST_TOOL=: fi _LT_DECL([], [MANIFEST_TOOL], [1], [Manifest tool])dnl ])# _LT_PATH_MANIFEST_TOOL # _LT_DLL_DEF_P([FILE]) # --------------------- # True iff FILE is a Windows DLL '.def' file. # Keep in sync with func_dll_def_p in the libtool script AC_DEFUN([_LT_DLL_DEF_P], [dnl test DEF = "`$SED -n dnl -e '\''s/^[[ ]]*//'\'' dnl Strip leading whitespace -e '\''/^\(;.*\)*$/d'\'' dnl Delete empty lines and comments -e '\''s/^\(EXPORTS\|LIBRARY\)\([[ ]].*\)*$/DEF/p'\'' dnl -e q dnl Only consider the first "real" line $1`" dnl ])# _LT_DLL_DEF_P # LT_LIB_M # -------- # check for math library AC_DEFUN([LT_LIB_M], [AC_REQUIRE([AC_CANONICAL_HOST])dnl LIBM= case $host in *-*-beos* | *-*-cegcc* | *-*-cygwin* | *-*-haiku* | *-*-pw32* | *-*-darwin*) # These system don't have libm, or don't need it ;; *-ncr-sysv4.3*) AC_CHECK_LIB(mw, _mwvalidcheckl, LIBM=-lmw) AC_CHECK_LIB(m, cos, LIBM="$LIBM -lm") ;; *) AC_CHECK_LIB(m, cos, LIBM=-lm) ;; esac AC_SUBST([LIBM]) ])# LT_LIB_M # Old name: AU_ALIAS([AC_CHECK_LIBM], [LT_LIB_M]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_CHECK_LIBM], []) # _LT_COMPILER_NO_RTTI([TAGNAME]) # ------------------------------- m4_defun([_LT_COMPILER_NO_RTTI], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)= if test yes = "$GCC"; then case $cc_basename in nvcc*) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -Xcompiler -fno-builtin' ;; *) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -fno-builtin' ;; esac _LT_COMPILER_OPTION([if $compiler supports -fno-rtti -fno-exceptions], lt_cv_prog_compiler_rtti_exceptions, [-fno-rtti -fno-exceptions], [], [_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)="$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1) -fno-rtti -fno-exceptions"]) fi _LT_TAGDECL([no_builtin_flag], [lt_prog_compiler_no_builtin_flag], [1], [Compiler flag to turn off builtin functions]) ])# _LT_COMPILER_NO_RTTI # _LT_CMD_GLOBAL_SYMBOLS # ---------------------- m4_defun([_LT_CMD_GLOBAL_SYMBOLS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_PROG_CC])dnl AC_REQUIRE([AC_PROG_AWK])dnl AC_REQUIRE([LT_PATH_NM])dnl AC_REQUIRE([LT_PATH_LD])dnl m4_require([_LT_DECL_SED])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_TAG_COMPILER])dnl # Check for command to grab the raw symbol name followed by C symbol from nm. AC_MSG_CHECKING([command to parse $NM output from $compiler object]) AC_CACHE_VAL([lt_cv_sys_global_symbol_pipe], [ # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[[BCDEGRST]]' # Regexp to match symbols that can be accessed directly from C. sympat='\([[_A-Za-z]][[_A-Za-z0-9]]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[[BCDT]]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[[ABCDGISTW]]' ;; hpux*) if test ia64 = "$host_cpu"; then symcode='[[ABCDEGRST]]' fi ;; irix* | nonstopux*) symcode='[[BCDEGRST]]' ;; osf*) symcode='[[BCDEGQRST]]' ;; solaris*) symcode='[[BDRT]]' ;; sco3.2v5*) symcode='[[DT]]' ;; sysv4.2uw2*) symcode='[[DT]]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[[ABDT]]' ;; sysv4) symcode='[[DFNSTU]]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[[ABCDGIRSTW]]' ;; esac if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Gets list of data symbols to import. lt_cv_sys_global_symbol_to_import="sed -n -e 's/^I .* \(.*\)$/\1/p'" # Adjust the below global symbol transforms to fixup imported variables. lt_cdecl_hook=" -e 's/^I .* \(.*\)$/extern __declspec(dllimport) char \1;/p'" lt_c_name_hook=" -e 's/^I .* \(.*\)$/ {\"\1\", (void *) 0},/p'" lt_c_name_lib_hook="\ -e 's/^I .* \(lib.*\)$/ {\"\1\", (void *) 0},/p'\ -e 's/^I .* \(.*\)$/ {\"lib\1\", (void *) 0},/p'" else # Disable hooks by default. lt_cv_sys_global_symbol_to_import= lt_cdecl_hook= lt_c_name_hook= lt_c_name_lib_hook= fi # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n"\ $lt_cdecl_hook\ " -e 's/^T .* \(.*\)$/extern int \1();/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n"\ $lt_c_name_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/p'" # Transform an extracted symbol line into symbol name with lib prefix and # symbol address. lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n"\ $lt_c_name_lib_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(lib.*\)$/ {\"\1\", (void *) \&\1},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"lib\1\", (void *) \&\1},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function, # D for any global variable and I for any imported variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK ['"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " /^ *Symbol name *: /{split(\$ 0,sn,\":\"); si=substr(sn[2],2)};"\ " /^ *Type *: code/{print \"T\",si,substr(si,length(prfx))};"\ " /^ *Type *: data/{print \"I\",si,substr(si,length(prfx))};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=\"D\"}; \$ 0~/\(\).*\|/{f=\"T\"};"\ " {split(\$ 0,a,/\||\r/); split(a[2],s)};"\ " s[1]~/^[@?]/{print f,s[1],s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print f,t[1],substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx]" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[[ ]]\($symcode$symcode*\)[[ ]][[ ]]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if AC_TRY_EVAL(ac_compile); then # Now try to grab the symbols. nlist=conftest.nm if AC_TRY_EVAL(NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist) && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT@&t@_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT@&t@_DLSYM_CONST #else # define LT@&t@_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT@&t@_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[[]] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS=conftstm.$ac_objext CFLAGS="$CFLAGS$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)" if AC_TRY_EVAL(ac_link) && test -s conftest$ac_exeext; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot find nm_test_var in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD fi else echo "$progname: failed program was:" >&AS_MESSAGE_LOG_FD cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test yes = "$pipe_works"; then break else lt_cv_sys_global_symbol_pipe= fi done ]) if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then AC_MSG_RESULT(failed) else AC_MSG_RESULT(ok) fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[[@]]FILE' >/dev/null; then nm_file_list_spec='@' fi _LT_DECL([global_symbol_pipe], [lt_cv_sys_global_symbol_pipe], [1], [Take the output of nm and produce a listing of raw symbols and C names]) _LT_DECL([global_symbol_to_cdecl], [lt_cv_sys_global_symbol_to_cdecl], [1], [Transform the output of nm in a proper C declaration]) _LT_DECL([global_symbol_to_import], [lt_cv_sys_global_symbol_to_import], [1], [Transform the output of nm into a list of symbols to manually relocate]) _LT_DECL([global_symbol_to_c_name_address], [lt_cv_sys_global_symbol_to_c_name_address], [1], [Transform the output of nm in a C name address pair]) _LT_DECL([global_symbol_to_c_name_address_lib_prefix], [lt_cv_sys_global_symbol_to_c_name_address_lib_prefix], [1], [Transform the output of nm in a C name address pair when lib prefix is needed]) _LT_DECL([nm_interface], [lt_cv_nm_interface], [1], [The name lister interface]) _LT_DECL([], [nm_file_list_spec], [1], [Specify filename containing input files for $NM]) ]) # _LT_CMD_GLOBAL_SYMBOLS # _LT_COMPILER_PIC([TAGNAME]) # --------------------------- m4_defun([_LT_COMPILER_PIC], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_wl, $1)= _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)= m4_if([$1], [CXX], [ # C++ specific cases for pic, static, wl, etc. if test yes = "$GXX"; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the '-m68020' flag to GCC prevents building anything better, # like '-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; *djgpp*) # DJGPP does not support shared libraries at all _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac else case $host_os in aix[[4-9]]*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; chorus*) case $cc_basename in cxch68*) # Green Hills C++ Compiler # _LT_TAGVAR(lt_prog_compiler_static, $1)="--no_auto_instantiation -u __main -u __premain -u _abort -r $COOL_DIR/lib/libOrb.a $MVME_DIR/lib/CC/libC.a $MVME_DIR/lib/classix/libcx.s.a" ;; esac ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; dgux*) case $cc_basename in ec++*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; ghcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; freebsd* | dragonfly*) # FreeBSD uses GNU C++ ;; hpux9* | hpux10* | hpux11*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' if test ia64 != "$host_cpu"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' fi ;; aCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac ;; *) ;; esac ;; interix*) # This is c89, which is MS Visual C++ (no shared libs) # Anyone wants to do a port? ;; irix5* | irix6* | nonstopux*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' # CC pic flag -KPIC is the default. ;; *) ;; esac ;; linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) case $cc_basename in KCC*) # KAI C++ Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; ecpc* ) # old Intel C++ for x86_64, which still supported -KPIC. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; icpc* ) # Intel C++, used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgCC* | pgcpp*) # Portland Group C++ compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; cxx*) # Compaq C++ # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xlc* | xlC* | bgxl[[cC]]* | mpixl[[cC]]*) # IBM XL 8.0, 9.0 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; esac ;; esac ;; lynxos*) ;; m88k*) ;; mvs*) case $cc_basename in cxx*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-W c,exportall' ;; *) ;; esac ;; netbsd*) ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) case $cc_basename in KCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' ;; RCC*) # Rational C++ 2.4.1 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; cxx*) # Digital/Compaq C++ _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; *) ;; esac ;; psos*) ;; solaris*) case $cc_basename in CC* | sunCC*) # Sun C++ 4.2, 5.x and Centerline C++ _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; gcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' ;; *) ;; esac ;; sunos4*) case $cc_basename in CC*) # Sun C++ 4.x _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; lcc*) # Lucid _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; tandem*) case $cc_basename in NCC*) # NonStop-UX NCC 3.20 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; *) ;; esac ;; vxworks*) ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ], [ if test yes = "$GCC"; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the '-m68020' flag to GCC prevents building anything better, # like '-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; msdosdjgpp*) # Just because we use GCC doesn't mean we suddenly get shared libraries # on systems that don't support them. _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no enable_shared=no ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac case $cc_basename in nvcc*) # Cuda Compiler Driver 2.2 _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Xlinker ' if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)="-Xcompiler $_LT_TAGVAR(lt_prog_compiler_pic, $1)" fi ;; esac else # PORTME Check for flag to pass linker flags through the system compiler. case $host_os in aix*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' if test ia64 = "$host_cpu"; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' case $cc_basename in nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) case $host_os in os2*) _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-static' ;; esac ;; hpux9* | hpux10* | hpux11*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but # not for PA HP-UX. case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac # Is there a better lt_prog_compiler_static that works with the bundled CC? _LT_TAGVAR(lt_prog_compiler_static, $1)='$wl-a ${wl}archive' ;; irix5* | irix6* | nonstopux*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC (with -KPIC) is the default. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) case $cc_basename in # old Intel for x86_64, which still supported -KPIC. ecc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # icc used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. icc* | ifort*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # Lahey Fortran 8.1. lf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='--shared' _LT_TAGVAR(lt_prog_compiler_static, $1)='--static' ;; nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; tcc*) # Fabrice Bellard et al's Tiny C Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group compilers (*not* the Pentium gcc compiler, # which looks to be a dead project) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; ccc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All Alpha code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xl* | bgxl* | bgf* | mpixl*) # IBM XL C 8.0/Fortran 10.1, 11.1 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ Ceres\ Fortran* | *Sun*Fortran*\ [[1-7]].* | *Sun*Fortran*\ 8.[[0-3]]*) # Sun Fortran 8.3 passes all unrecognized flags to the linker _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='' ;; *Sun\ F* | *Sun*Fortran*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; *Sun\ C*) # Sun C 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' ;; *Intel*\ [[CF]]*Compiler*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; *Portland\ Group*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; esac ;; newsos6) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; 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then _LT_TAGVAR(lt_prog_compiler_pic, $1)='-Kconform_pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; unicos*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; uts4*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ]) case $host_os in # For platforms that do not support PIC, -DPIC is meaningless: *djgpp*) _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)="$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])" ;; esac AC_CACHE_CHECK([for $compiler option to produce PIC], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_prog_compiler_pic, $1)]) _LT_TAGVAR(lt_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_cv_prog_compiler_pic, $1) # # Check to make sure the PIC flag actually works. # if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; 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The following line is correct: shared_flag='-G' else if test yes = "$aix_use_runtimelinking"; then shared_flag='$wl-G' else shared_flag='$wl-bM:SRE' fi shared_flag_aix='$wl-bM:SRE' shared_flag_svr4='$wl-G' fi fi _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. _LT_TAGVAR(always_export_symbols, $1)=yes if test aix,yes = "$with_aix_soname,$aix_use_runtimelinking"; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. _LT_TAGVAR(allow_undefined_flag, $1)='-berok' # Determine the default libpath from the value encoded in an # empty executable. _LT_SYS_MODULE_PATH_AIX([$1]) _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-blibpath:$libdir:'"$aix_libpath" _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -o $output_objdir/$soname $libobjs $deplibs $wl'$no_entry_flag' $compiler_flags `if test -n "$allow_undefined_flag"; then func_echo_all "$wl$allow_undefined_flag"; else :; fi` $wl'$exp_sym_flag:\$export_symbols' '$shared_flag else if test ia64 = "$host_cpu"; then _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-R $libdir:/usr/lib:/lib' _LT_TAGVAR(allow_undefined_flag, $1)="-z nodefs" _LT_TAGVAR(archive_expsym_cmds, $1)="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\$wl$no_entry_flag"' $compiler_flags $wl$allow_undefined_flag '"\$wl$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. _LT_SYS_MODULE_PATH_AIX([$1]) _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. _LT_TAGVAR(no_undefined_flag, $1)=' $wl-bernotok' _LT_TAGVAR(allow_undefined_flag, $1)=' $wl-berok' if test yes = "$with_gnu_ld"; then # We only use this code for GNU lds that support --whole-archive. _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive$convenience $wl--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives _LT_TAGVAR(whole_archive_flag_spec, $1)='$convenience' fi _LT_TAGVAR(archive_cmds_need_lc, $1)=yes _LT_TAGVAR(archive_expsym_cmds, $1)='$RM -r $output_objdir/$realname.d~$MKDIR $output_objdir/$realname.d' # -brtl affects multiple linker settings, -berok does not and is overridden later compiler_flags_filtered='`func_echo_all "$compiler_flags " | $SED -e "s%-brtl\\([[, ]]\\)%-berok\\1%g"`' if test svr4 != "$with_aix_soname"; then # This is similar to how AIX traditionally builds its shared libraries. _LT_TAGVAR(archive_expsym_cmds, $1)="$_LT_TAGVAR(archive_expsym_cmds, $1)"'~$CC '$shared_flag_aix' -o $output_objdir/$realname.d/$soname $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$realname.d/$soname' fi if test aix != "$with_aix_soname"; then _LT_TAGVAR(archive_expsym_cmds, $1)="$_LT_TAGVAR(archive_expsym_cmds, $1)"'~$CC '$shared_flag_svr4' -o $output_objdir/$realname.d/$shared_archive_member_spec.o $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$STRIP -e $output_objdir/$realname.d/$shared_archive_member_spec.o~( func_echo_all "#! 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AC_CACHE_CHECK([whether the $host_os linker accepts -exported_symbol], [lt_cv_irix_exported_symbol], [save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS -shared $wl-exported_symbol ${wl}foo $wl-update_registry $wl/dev/null" AC_LINK_IFELSE( [AC_LANG_SOURCE( [AC_LANG_CASE([C], [[int foo (void) { return 0; }]], [C++], [[int foo (void) { return 0; }]], [Fortran 77], [[ subroutine foo end]], [Fortran], [[ subroutine foo end]])])], [lt_cv_irix_exported_symbol=yes], [lt_cv_irix_exported_symbol=no]) LDFLAGS=$save_LDFLAGS]) if test yes = "$lt_cv_irix_exported_symbol"; then _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations $wl-exports_file $wl$export_symbols -o $lib' fi else _LT_TAGVAR(archive_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -exports_file $export_symbols -o $lib' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: _LT_TAGVAR(inherit_rpath, $1)=yes _LT_TAGVAR(link_all_deplibs, $1)=yes ;; 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then _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags $wl-retain-symbols-file,$export_symbols' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl-E' else _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' fi else _LT_TAGVAR(ld_shlibs, $1)=no fi ;; os2*) _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(hardcode_minus_L, $1)=yes _LT_TAGVAR(allow_undefined_flag, $1)=unsupported shrext_cmds=.dll _LT_TAGVAR(archive_cmds, $1)='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ emxexp $libobjs | $SED /"_DLL_InitTerm"/d >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' _LT_TAGVAR(archive_expsym_cmds, $1)='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ prefix_cmds="$SED"~ if test EXPORTS = "`$SED 1q $export_symbols`"; then prefix_cmds="$prefix_cmds -e 1d"; fi~ prefix_cmds="$prefix_cmds -e \"s/^\(.*\)$/_\1/g\""~ cat $export_symbols | $prefix_cmds >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' _LT_TAGVAR(old_archive_From_new_cmds, $1)='emximp -o $output_objdir/${libname}_dll.a $output_objdir/$libname.def' _LT_TAGVAR(enable_shared_with_static_runtimes, $1)=yes ;; osf3*) if test yes = "$GCC"; then _LT_TAGVAR(allow_undefined_flag, $1)=' $wl-expect_unresolved $wl\*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' else _LT_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test yes = "$GCC"; then _LT_TAGVAR(allow_undefined_flag, $1)=' $wl-expect_unresolved $wl\*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $pic_flag $libobjs $deplibs $compiler_flags $wl-msym $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath $wl$libdir' else _LT_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared$allow_undefined_flag $wl-input $wl$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_separator, $1)=: ;; solaris*) _LT_TAGVAR(no_undefined_flag, $1)=' -z defs' if test yes = "$GCC"; then wlarc='$wl' _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $wl-z ${wl}text $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag $wl-z ${wl}text $wl-M $wl$lib.exp $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' _LT_TAGVAR(archive_cmds, $1)='$LD -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='$wl' _LT_TAGVAR(archive_cmds, $1)='$CC -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-R$libdir' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no case $host_os in solaris2.[[0-5]] | solaris2.[[0-5]].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands '-z linker_flag'. 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(KAI) C++ Compiler # KCC will only create a shared library if the output file # ends with ".so" (or ".sl" for HP-UX), so rename the library # to its proper name (with version) after linking. _LT_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\$tempext\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\$tempext\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib $wl-retain-symbols-file,$export_symbols; mv \$templib $lib' # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC $CFLAGS -v conftest.$objext -o libconftest$shared_ext 2>&1 | $GREP "ld"`; rm -f libconftest$shared_ext; list= ; for z in $templist; do case $z in conftest.$objext) list="$list $z";; *.$objext);; *) list="$list $z";;esac; done; func_echo_all "$list"' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' # Archives containing C++ object files must be created using # "CC -Bstatic", where "CC" is the KAI C++ compiler. _LT_TAGVAR(old_archive_cmds, $1)='$CC -Bstatic -o $oldlib $oldobjs' ;; icpc* | ecpc* ) # Intel C++ with_gnu_ld=yes # version 8.0 and above of icpc choke on multiply defined symbols # if we add $predep_objects and $postdep_objects, however 7.1 and # earlier do not add the objects themselves. case `$CC -V 2>&1` in *"Version 7."*) _LT_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; *) # Version 8.0 or newer tmp_idyn= case $host_cpu in ia64*) tmp_idyn=' -i_dynamic';; esac _LT_TAGVAR(archive_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared'"$tmp_idyn"' $libobjs $deplibs $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; esac _LT_TAGVAR(archive_cmds_need_lc, $1)=no _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl-rpath,$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive$convenience $wl--no-whole-archive' ;; pgCC* | pgcpp*) # Portland Group C++ compiler case `$CC -V` in *pgCC\ [[1-5]].* | *pgcpp\ [[1-5]].*) _LT_TAGVAR(prelink_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $objs $libobjs $compile_deplibs~ compile_command="$compile_command `find $tpldir -name \*.o | sort | $NL2SP`"' _LT_TAGVAR(old_archive_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $oldobjs$old_deplibs~ $AR $AR_FLAGS $oldlib$oldobjs$old_deplibs `find $tpldir -name \*.o | sort | $NL2SP`~ $RANLIB $oldlib' _LT_TAGVAR(archive_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $predep_objects $libobjs $deplibs $convenience $postdep_objects~ $CC -shared $pic_flag $predep_objects $libobjs $deplibs `find $tpldir -name \*.o | sort | $NL2SP` $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tpldir=Template.dir~ rm -rf $tpldir~ $CC --prelink_objects --instantiation_dir $tpldir $predep_objects $libobjs $deplibs $convenience $postdep_objects~ $CC -shared $pic_flag $predep_objects $libobjs $deplibs `find $tpldir -name \*.o | sort | $NL2SP` $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; *) # Version 6 and above use weak symbols _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $pic_flag $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname $wl-retain-symbols-file $wl$export_symbols -o $lib' ;; esac _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='$wl--rpath $wl$libdir' _LT_TAGVAR(export_dynamic_flag_spec, $1)='$wl--export-dynamic' _LT_TAGVAR(whole_archive_flag_spec, $1)='$wl--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` $wl--no-whole-archive' ;; cxx*) # Compaq C++ _LT_TAGVAR(archive_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags $wl-soname $wl$soname -o $lib $wl-retain-symbols-file $wl$export_symbols' runpath_var=LD_RUN_PATH _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir' _LT_TAGVAR(hardcode_libdir_separator, $1)=: # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC -shared $CFLAGS -v conftest.$objext 2>&1 | $GREP "ld"`; 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" >&6; } if ${lt_cv_path_NM+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$NM"; then # Let the user override the test. lt_cv_path_NM=$NM else lt_nm_to_check=${ac_tool_prefix}nm if test -n "$ac_tool_prefix" && test "$build" = "$host"; then lt_nm_to_check="$lt_nm_to_check nm" fi for lt_tmp_nm in $lt_nm_to_check; do lt_save_ifs=$IFS; IFS=$PATH_SEPARATOR for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do IFS=$lt_save_ifs test -z "$ac_dir" && ac_dir=. tmp_nm=$ac_dir/$lt_tmp_nm if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext"; then # Check to see if the nm accepts a BSD-compat flag. # Adding the 'sed 1q' prevents false positives on HP-UX, which says: # nm: unknown option "B" ignored # Tru64's nm complains that /dev/null is an invalid object file # MSYS converts /dev/null to NUL, MinGW nm treats NUL as empty case $build_os in mingw*) lt_bad_file=conftest.nm/nofile ;; *) lt_bad_file=/dev/null ;; esac case `"$tmp_nm" -B $lt_bad_file 2>&1 | sed '1q'` in *$lt_bad_file* | *'Invalid file or object type'*) lt_cv_path_NM="$tmp_nm -B" break 2 ;; *) case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in */dev/null*) lt_cv_path_NM="$tmp_nm -p" break 2 ;; *) lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but continue # so that we can try to find one that supports BSD flags ;; esac ;; esac fi done IFS=$lt_save_ifs done : ${lt_cv_path_NM=no} fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_path_NM" >&5 $as_echo "$lt_cv_path_NM" >&6; } if test no != "$lt_cv_path_NM"; then NM=$lt_cv_path_NM else # Didn't find any BSD compatible name lister, look for dumpbin. if test -n "$DUMPBIN"; then : # Let the user override the test. else if test -n "$ac_tool_prefix"; then for ac_prog in dumpbin "link -dump" do # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args. set dummy $ac_tool_prefix$ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DUMPBIN+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DUMPBIN"; then ac_cv_prog_DUMPBIN="$DUMPBIN" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DUMPBIN="$ac_tool_prefix$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DUMPBIN=$ac_cv_prog_DUMPBIN if test -n "$DUMPBIN"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DUMPBIN" >&5 $as_echo "$DUMPBIN" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$DUMPBIN" && break done fi if test -z "$DUMPBIN"; then ac_ct_DUMPBIN=$DUMPBIN for ac_prog in dumpbin "link -dump" do # Extract the first word of "$ac_prog", so it can be a program name with args. set dummy $ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DUMPBIN+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DUMPBIN"; then ac_cv_prog_ac_ct_DUMPBIN="$ac_ct_DUMPBIN" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DUMPBIN="$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DUMPBIN=$ac_cv_prog_ac_ct_DUMPBIN if test -n "$ac_ct_DUMPBIN"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DUMPBIN" >&5 $as_echo "$ac_ct_DUMPBIN" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$ac_ct_DUMPBIN" && break done if test "x$ac_ct_DUMPBIN" = x; then DUMPBIN=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DUMPBIN=$ac_ct_DUMPBIN fi fi case `$DUMPBIN -symbols -headers /dev/null 2>&1 | sed '1q'` in *COFF*) DUMPBIN="$DUMPBIN -symbols -headers" ;; *) DUMPBIN=: ;; esac fi if test : != "$DUMPBIN"; then NM=$DUMPBIN fi fi test -z "$NM" && NM=nm { $as_echo "$as_me:${as_lineno-$LINENO}: checking the name lister ($NM) interface" >&5 $as_echo_n "checking the name lister ($NM) interface... " >&6; } if ${lt_cv_nm_interface+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_nm_interface="BSD nm" echo "int some_variable = 0;" > conftest.$ac_ext (eval echo "\"\$as_me:$LINENO: $ac_compile\"" >&5) (eval "$ac_compile" 2>conftest.err) cat conftest.err >&5 (eval echo "\"\$as_me:$LINENO: $NM \\\"conftest.$ac_objext\\\"\"" >&5) (eval "$NM \"conftest.$ac_objext\"" 2>conftest.err > conftest.out) cat conftest.err >&5 (eval echo "\"\$as_me:$LINENO: output\"" >&5) cat conftest.out >&5 if $GREP 'External.*some_variable' conftest.out > /dev/null; then lt_cv_nm_interface="MS dumpbin" fi rm -f conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_nm_interface" >&5 $as_echo "$lt_cv_nm_interface" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether ln -s works" >&5 $as_echo_n "checking whether ln -s works... " >&6; } LN_S=$as_ln_s if test "$LN_S" = "ln -s"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: yes" >&5 $as_echo "yes" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no, using $LN_S" >&5 $as_echo "no, using $LN_S" >&6; } fi # find the maximum length of command line arguments { $as_echo "$as_me:${as_lineno-$LINENO}: checking the maximum length of command line arguments" >&5 $as_echo_n "checking the maximum length of command line arguments... " >&6; } if ${lt_cv_sys_max_cmd_len+:} false; then : $as_echo_n "(cached) " >&6 else i=0 teststring=ABCD case $build_os in msdosdjgpp*) # On DJGPP, this test can blow up pretty badly due to problems in libc # (any single argument exceeding 2000 bytes causes a buffer overrun # during glob expansion). Even if it were fixed, the result of this # check would be larger than it should be. lt_cv_sys_max_cmd_len=12288; # 12K is about right ;; gnu*) # Under GNU Hurd, this test is not required because there is # no limit to the length of command line arguments. # Libtool will interpret -1 as no limit whatsoever lt_cv_sys_max_cmd_len=-1; ;; cygwin* | mingw* | cegcc*) # On Win9x/ME, this test blows up -- it succeeds, but takes # about 5 minutes as the teststring grows exponentially. # Worse, since 9x/ME are not pre-emptively multitasking, # you end up with a "frozen" computer, even though with patience # the test eventually succeeds (with a max line length of 256k). # Instead, let's just punt: use the minimum linelength reported by # all of the supported platforms: 8192 (on NT/2K/XP). lt_cv_sys_max_cmd_len=8192; ;; mint*) # On MiNT this can take a long time and run out of memory. lt_cv_sys_max_cmd_len=8192; ;; amigaos*) # On AmigaOS with pdksh, this test takes hours, literally. # So we just punt and use a minimum line length of 8192. lt_cv_sys_max_cmd_len=8192; ;; bitrig* | darwin* | dragonfly* | freebsd* | netbsd* | openbsd*) # This has been around since 386BSD, at least. Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; os2*) # The test takes a long time on OS/2. lt_cv_sys_max_cmd_len=8192 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len" && \ test undefined != "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test X`env echo "$teststring$teststring" 2>/dev/null` \ = "X$teststring$teststring"; } >/dev/null 2>&1 && test 17 != "$i" # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac fi if test -n "$lt_cv_sys_max_cmd_len"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sys_max_cmd_len" >&5 $as_echo "$lt_cv_sys_max_cmd_len" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: none" >&5 $as_echo "none" >&6; } fi max_cmd_len=$lt_cv_sys_max_cmd_len : ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then lt_unset=unset else lt_unset=false fi # test EBCDIC or ASCII case `echo X|tr X '\101'` in A) # ASCII based system # \n is not interpreted correctly by Solaris 8 /usr/ucb/tr lt_SP2NL='tr \040 \012' lt_NL2SP='tr \015\012 \040\040' ;; *) # EBCDIC based system lt_SP2NL='tr \100 \n' lt_NL2SP='tr \r\n \100\100' ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to convert $build file names to $host format" >&5 $as_echo_n "checking how to convert $build file names to $host format... " >&6; } if ${lt_cv_to_host_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_w32 ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_cygwin_to_w32 ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_w32 ;; esac ;; *-*-cygwin* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_cygwin ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_noop ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_cygwin ;; esac ;; * ) # unhandled hosts (and "normal" native builds) lt_cv_to_host_file_cmd=func_convert_file_noop ;; esac fi to_host_file_cmd=$lt_cv_to_host_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_host_file_cmd" >&5 $as_echo "$lt_cv_to_host_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to convert $build file names to toolchain format" >&5 $as_echo_n "checking how to convert $build file names to toolchain format... " >&6; } if ${lt_cv_to_tool_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else #assume ordinary cross tools, or native build. lt_cv_to_tool_file_cmd=func_convert_file_noop case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_tool_file_cmd=func_convert_file_msys_to_w32 ;; esac ;; esac fi to_tool_file_cmd=$lt_cv_to_tool_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_tool_file_cmd" >&5 $as_echo "$lt_cv_to_tool_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if ${lt_cv_ld_reload_flag+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in cygwin* | mingw* | pw32* | cegcc*) if test yes != "$GCC"; then reload_cmds=false fi ;; darwin*) if test yes = "$GCC"; then reload_cmds='$LTCC $LTCFLAGS -nostdlib $wl-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if ${lt_cv_deplibs_check_method+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # 'unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # that responds to the $file_magic_cmd with a given extended regex. # If you have 'file' or equivalent on your system and you're not sure # whether 'pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. if ( file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else # Keep this pattern in sync with the one in func_win32_libid. lt_cv_deplibs_check_method='file_magic file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc*) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; haiku*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF[ -][0-9][0-9])(-bit)?( [LM]SB)? shared object( file)?[, -]* PA-RISC [0-9]\.[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9]\.[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd* | bitrig*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; os2*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[\1]\/[\1]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dlltool", so it can be a program name with args. set dummy ${ac_tool_prefix}dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DLLTOOL"; then ac_cv_prog_DLLTOOL="$DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DLLTOOL="${ac_tool_prefix}dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DLLTOOL=$ac_cv_prog_DLLTOOL if test -n "$DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DLLTOOL" >&5 $as_echo "$DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DLLTOOL"; then ac_ct_DLLTOOL=$DLLTOOL # Extract the first word of "dlltool", so it can be a program name with args. set dummy dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DLLTOOL"; then ac_cv_prog_ac_ct_DLLTOOL="$ac_ct_DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DLLTOOL="dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DLLTOOL=$ac_cv_prog_ac_ct_DLLTOOL if test -n "$ac_ct_DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DLLTOOL" >&5 $as_echo "$ac_ct_DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DLLTOOL" = x; then DLLTOOL="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DLLTOOL=$ac_ct_DLLTOOL fi else DLLTOOL="$ac_cv_prog_DLLTOOL" fi test -z "$DLLTOOL" && DLLTOOL=dlltool { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to associate runtime and link libraries" >&5 $as_echo_n "checking how to associate runtime and link libraries... " >&6; } if ${lt_cv_sharedlib_from_linklib_cmd+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh; # decide which one to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd=$ECHO ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sharedlib_from_linklib_cmd" >&5 $as_echo "$lt_cv_sharedlib_from_linklib_cmd" >&6; } sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO if test -n "$ac_tool_prefix"; then for ac_prog in ar do # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args. set dummy $ac_tool_prefix$ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_AR="$ac_tool_prefix$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$AR" && break done fi if test -z "$AR"; then ac_ct_AR=$AR for ac_prog in ar do # Extract the first word of "$ac_prog", so it can be a program name with args. set dummy $ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_AR="$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$ac_ct_AR" && break done if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi fi : ${AR=ar} : ${AR_FLAGS=cru} { $as_echo "$as_me:${as_lineno-$LINENO}: checking for archiver @FILE support" >&5 $as_echo_n "checking for archiver @FILE support... " >&6; } if ${lt_cv_ar_at_file+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ar_at_file=no cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_compile "$LINENO"; then : echo conftest.$ac_objext > conftest.lst lt_ar_try='$AR $AR_FLAGS libconftest.a @conftest.lst >&5' { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test 0 -eq "$ac_status"; then # Ensure the archiver fails upon bogus file names. rm -f conftest.$ac_objext libconftest.a { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test 0 -ne "$ac_status"; then lt_cv_ar_at_file=@ fi fi rm -f conftest.* libconftest.a fi rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ar_at_file" >&5 $as_echo "$lt_cv_ar_at_file" >&6; } if test no = "$lt_cv_ar_at_file"; then archiver_list_spec= else archiver_list_spec=$lt_cv_ar_at_file fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in bitrig* | openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$tool_oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$tool_oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$tool_oldlib" fi case $host_os in darwin*) lock_old_archive_extraction=yes ;; *) lock_old_archive_extraction=no ;; esac # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if ${lt_cv_sys_global_symbol_pipe+:} false; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test ia64 = "$host_cpu"; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Gets list of data symbols to import. lt_cv_sys_global_symbol_to_import="sed -n -e 's/^I .* \(.*\)$/\1/p'" # Adjust the below global symbol transforms to fixup imported variables. lt_cdecl_hook=" -e 's/^I .* \(.*\)$/extern __declspec(dllimport) char \1;/p'" lt_c_name_hook=" -e 's/^I .* \(.*\)$/ {\"\1\", (void *) 0},/p'" lt_c_name_lib_hook="\ -e 's/^I .* \(lib.*\)$/ {\"\1\", (void *) 0},/p'\ -e 's/^I .* \(.*\)$/ {\"lib\1\", (void *) 0},/p'" else # Disable hooks by default. lt_cv_sys_global_symbol_to_import= lt_cdecl_hook= lt_c_name_hook= lt_c_name_lib_hook= fi # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n"\ $lt_cdecl_hook\ " -e 's/^T .* \(.*\)$/extern int \1();/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n"\ $lt_c_name_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/p'" # Transform an extracted symbol line into symbol name with lib prefix and # symbol address. lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n"\ $lt_c_name_lib_hook\ " -e 's/^: \(.*\) .*$/ {\"\1\", (void *) 0},/p'"\ " -e 's/^$symcode$symcode* .* \(lib.*\)$/ {\"\1\", (void *) \&\1},/p'"\ " -e 's/^$symcode$symcode* .* \(.*\)$/ {\"lib\1\", (void *) \&\1},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function, # D for any global variable and I for any imported variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " /^ *Symbol name *: /{split(\$ 0,sn,\":\"); si=substr(sn[2],2)};"\ " /^ *Type *: code/{print \"T\",si,substr(si,length(prfx))};"\ " /^ *Type *: data/{print \"I\",si,substr(si,length(prfx))};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=\"D\"}; \$ 0~/\(\).*\|/{f=\"T\"};"\ " {split(\$ 0,a,/\||\r/); split(a[2],s)};"\ " s[1]~/^[@?]/{print f,s[1],s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print f,t[1],substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist\""; } >&5 (eval $NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined _WIN32 || defined __CYGWIN__ || defined _WIN32_WCE /* DATA imports from DLLs on WIN32 can't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined __osf__ /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* .* \(.*\)$/ {\"\1\", (void *) \&\1},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS=conftstm.$ac_objext CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest$ac_exeext; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test yes = "$pipe_works"; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[@]FILE' >/dev/null; then nm_file_list_spec='@' fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for sysroot" >&5 $as_echo_n "checking for sysroot... " >&6; } # Check whether --with-sysroot was given. if test "${with_sysroot+set}" = set; then : withval=$with_sysroot; else with_sysroot=no fi lt_sysroot= case $with_sysroot in #( yes) if test yes = "$GCC"; then lt_sysroot=`$CC --print-sysroot 2>/dev/null` fi ;; #( /*) lt_sysroot=`echo "$with_sysroot" | sed -e "$sed_quote_subst"` ;; #( no|'') ;; #( *) { $as_echo "$as_me:${as_lineno-$LINENO}: result: $with_sysroot" >&5 $as_echo "$with_sysroot" >&6; } as_fn_error $? "The sysroot must be an absolute path." "$LINENO" 5 ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: ${lt_sysroot:-no}" >&5 $as_echo "${lt_sysroot:-no}" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for a working dd" >&5 $as_echo_n "checking for a working dd... " >&6; } if ${ac_cv_path_lt_DD+:} false; then : $as_echo_n "(cached) " >&6 else printf 0123456789abcdef0123456789abcdef >conftest.i cat conftest.i conftest.i >conftest2.i : ${lt_DD:=$DD} if test -z "$lt_DD"; then ac_path_lt_DD_found=false # Loop through the user's path and test for each of PROGNAME-LIST as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_prog in dd; do for ac_exec_ext in '' $ac_executable_extensions; do ac_path_lt_DD="$as_dir/$ac_prog$ac_exec_ext" as_fn_executable_p "$ac_path_lt_DD" || continue if "$ac_path_lt_DD" bs=32 count=1 conftest.out 2>/dev/null; then cmp -s conftest.i conftest.out \ && ac_cv_path_lt_DD="$ac_path_lt_DD" ac_path_lt_DD_found=: fi $ac_path_lt_DD_found && break 3 done done done IFS=$as_save_IFS if test -z "$ac_cv_path_lt_DD"; then : fi else ac_cv_path_lt_DD=$lt_DD fi rm -f conftest.i conftest2.i conftest.out fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_path_lt_DD" >&5 $as_echo "$ac_cv_path_lt_DD" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to truncate binary pipes" >&5 $as_echo_n "checking how to truncate binary pipes... " >&6; } if ${lt_cv_truncate_bin+:} false; then : $as_echo_n "(cached) " >&6 else printf 0123456789abcdef0123456789abcdef >conftest.i cat conftest.i conftest.i >conftest2.i lt_cv_truncate_bin= if "$ac_cv_path_lt_DD" bs=32 count=1 conftest.out 2>/dev/null; then cmp -s conftest.i conftest.out \ && lt_cv_truncate_bin="$ac_cv_path_lt_DD bs=4096 count=1" fi rm -f conftest.i conftest2.i conftest.out test -z "$lt_cv_truncate_bin" && lt_cv_truncate_bin="$SED -e 4q" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_truncate_bin" >&5 $as_echo "$lt_cv_truncate_bin" >&6; } # Calculate cc_basename. Skip known compiler wrappers and cross-prefix. func_cc_basename () { for cc_temp in $*""; do case $cc_temp in compile | *[\\/]compile | ccache | *[\\/]ccache ) ;; distcc | *[\\/]distcc | purify | *[\\/]purify ) ;; \-*) ;; *) break;; esac done func_cc_basename_result=`$ECHO "$cc_temp" | $SED "s%.*/%%; s%^$host_alias-%%"` } # Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test no = "$enable_libtool_lock" || enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out what ABI is being produced by ac_compile, and set mode # options accordingly. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE=32 ;; *ELF-64*) HPUX_IA64_MODE=64 ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. echo '#line '$LINENO' "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test yes = "$lt_cv_prog_gnu_ld"; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; mips64*-*linux*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. echo '#line '$LINENO' "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then emul=elf case `/usr/bin/file conftest.$ac_objext` in *32-bit*) emul="${emul}32" ;; *64-bit*) emul="${emul}64" ;; esac case `/usr/bin/file conftest.$ac_objext` in *MSB*) emul="${emul}btsmip" ;; *LSB*) emul="${emul}ltsmip" ;; esac case `/usr/bin/file conftest.$ac_objext` in *N32*) emul="${emul}n32" ;; esac LD="${LD-ld} -m $emul" fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. Note that the listed cases only cover the # situations where additional linker options are needed (such as when # doing 32-bit compilation for a host where ld defaults to 64-bit, or # vice versa); the common cases where no linker options are needed do # not appear in the list. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) case `/usr/bin/file conftest.o` in *x86-64*) LD="${LD-ld} -m elf32_x86_64" ;; *) LD="${LD-ld} -m elf_i386" ;; esac ;; powerpc64le-*linux*) LD="${LD-ld} -m elf32lppclinux" ;; powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; powerpcle-*linux*) LD="${LD-ld} -m elf64lppc" ;; powerpc-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS=$CFLAGS CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if ${lt_cv_cc_needs_belf+:} false; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test yes != "$lt_cv_cc_needs_belf"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS=$SAVE_CFLAGS fi ;; *-*solaris*) # Find out what ABI is being produced by ac_compile, and set linker # options accordingly. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) case $host in i?86-*-solaris*|x86_64-*-solaris*) LD="${LD-ld} -m elf_x86_64" ;; sparc*-*-solaris*) LD="${LD-ld} -m elf64_sparc" ;; esac # GNU ld 2.21 introduced _sol2 emulations. Use them if available. if ${LD-ld} -V | grep _sol2 >/dev/null 2>&1; then LD=${LD-ld}_sol2 fi ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks=$enable_libtool_lock if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}mt", so it can be a program name with args. set dummy ${ac_tool_prefix}mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$MANIFEST_TOOL"; then ac_cv_prog_MANIFEST_TOOL="$MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_MANIFEST_TOOL="${ac_tool_prefix}mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi MANIFEST_TOOL=$ac_cv_prog_MANIFEST_TOOL if test -n "$MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $MANIFEST_TOOL" >&5 $as_echo "$MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_MANIFEST_TOOL"; then ac_ct_MANIFEST_TOOL=$MANIFEST_TOOL # Extract the first word of "mt", so it can be a program name with args. set dummy mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_MANIFEST_TOOL"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="$ac_ct_MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_MANIFEST_TOOL=$ac_cv_prog_ac_ct_MANIFEST_TOOL if test -n "$ac_ct_MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_MANIFEST_TOOL" >&5 $as_echo "$ac_ct_MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_MANIFEST_TOOL" = x; then MANIFEST_TOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac MANIFEST_TOOL=$ac_ct_MANIFEST_TOOL fi else MANIFEST_TOOL="$ac_cv_prog_MANIFEST_TOOL" fi test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt { $as_echo "$as_me:${as_lineno-$LINENO}: checking if $MANIFEST_TOOL is a manifest tool" >&5 $as_echo_n "checking if $MANIFEST_TOOL is a manifest tool... " >&6; } if ${lt_cv_path_mainfest_tool+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&5 $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&5 if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_path_mainfest_tool" >&5 $as_echo "$lt_cv_path_mainfest_tool" >&6; } if test yes != "$lt_cv_path_mainfest_tool"; then MANIFEST_TOOL=: fi case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL64+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OTOOL64+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL64"; then ac_cv_prog_ac_ct_OTOOL64="$ac_ct_OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OTOOL64="otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL64=$ac_cv_prog_ac_ct_OTOOL64 if test -n "$ac_ct_OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL64" >&5 $as_echo "$ac_ct_OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL64" = x; then OTOOL64=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL64=$ac_ct_OTOOL64 fi else OTOOL64="$ac_cv_prog_OTOOL64" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -single_module linker flag" >&5 $as_echo_n "checking for -single_module linker flag... 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We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. 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The following line is correct: shared_flag='-G' else if test yes = "$aix_use_runtimelinking"; then shared_flag='$wl-G' else shared_flag='$wl-bM:SRE' fi shared_flag_aix='$wl-bM:SRE' shared_flag_svr4='$wl-G' fi fi export_dynamic_flag_spec='$wl-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols=yes if test aix,yes = "$with_aix_soname,$aix_use_runtimelinking"; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag='-berok' # Determine the default libpath from the value encoded in an # empty executable. if test set = "${lt_cv_aix_libpath+set}"; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath_+:} false; then : $as_echo_n "(cached) " >&6 else cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath_=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=/usr/lib:/lib fi fi aix_libpath=$lt_cv_aix_libpath_ fi hardcode_libdir_flag_spec='$wl-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds='$CC -o $output_objdir/$soname $libobjs $deplibs $wl'$no_entry_flag' $compiler_flags `if test -n "$allow_undefined_flag"; then func_echo_all "$wl$allow_undefined_flag"; else :; fi` $wl'$exp_sym_flag:\$export_symbols' '$shared_flag else if test ia64 = "$host_cpu"; then hardcode_libdir_flag_spec='$wl-R $libdir:/usr/lib:/lib' allow_undefined_flag="-z nodefs" archive_expsym_cmds="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\$wl$no_entry_flag"' $compiler_flags $wl$allow_undefined_flag '"\$wl$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. if test set = "${lt_cv_aix_libpath+set}"; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath_+:} false; then : $as_echo_n "(cached) " >&6 else cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath_=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath_"; then lt_cv_aix_libpath_=/usr/lib:/lib fi fi aix_libpath=$lt_cv_aix_libpath_ fi hardcode_libdir_flag_spec='$wl-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag=' $wl-bernotok' allow_undefined_flag=' $wl-berok' if test yes = "$with_gnu_ld"; then # We only use this code for GNU lds that support --whole-archive. whole_archive_flag_spec='$wl--whole-archive$convenience $wl--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec='$convenience' fi archive_cmds_need_lc=yes archive_expsym_cmds='$RM -r $output_objdir/$realname.d~$MKDIR $output_objdir/$realname.d' # -brtl affects multiple linker settings, -berok does not and is overridden later compiler_flags_filtered='`func_echo_all "$compiler_flags " | $SED -e "s%-brtl\\([, ]\\)%-berok\\1%g"`' if test svr4 != "$with_aix_soname"; then # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds="$archive_expsym_cmds"'~$CC '$shared_flag_aix' -o $output_objdir/$realname.d/$soname $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$realname.d/$soname' fi if test aix != "$with_aix_soname"; then archive_expsym_cmds="$archive_expsym_cmds"'~$CC '$shared_flag_svr4' -o $output_objdir/$realname.d/$shared_archive_member_spec.o $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$STRIP -e $output_objdir/$realname.d/$shared_archive_member_spec.o~( func_echo_all "#! $soname($shared_archive_member_spec.o)"; if test shr_64 = "$shared_archive_member_spec"; then func_echo_all "# 64"; else func_echo_all "# 32"; fi; cat $export_symbols ) > $output_objdir/$realname.d/$shared_archive_member_spec.imp~$AR $AR_FLAGS $output_objdir/$soname $output_objdir/$realname.d/$shared_archive_member_spec.o $output_objdir/$realname.d/$shared_archive_member_spec.imp' else # used by -dlpreopen to get the symbols archive_expsym_cmds="$archive_expsym_cmds"'~$MV $output_objdir/$realname.d/$soname $output_objdir' fi archive_expsym_cmds="$archive_expsym_cmds"'~$RM -r $output_objdir/$realname.d' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' archive_expsym_cmds='' ;; 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dgux*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec='-L$libdir' hardcode_shlibpath_var=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. 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" >&6; } if ${lt_cv_prog_compiler__b+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_prog_compiler__b=no save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS -b" echo "$lt_simple_link_test_code" > conftest.$ac_ext if (eval $ac_link 2>conftest.err) && test -s conftest$ac_exeext; then # The linker can only warn and ignore the option if not recognized # So say no if there are warnings if test -s conftest.err; then # Append any errors to the config.log. cat conftest.err 1>&5 $ECHO "$_lt_linker_boilerplate" | $SED '/^$/d' > conftest.exp $SED '/^$/d; /^ *+/d' conftest.err >conftest.er2 if diff conftest.exp conftest.er2 >/dev/null; then lt_cv_prog_compiler__b=yes fi else lt_cv_prog_compiler__b=yes fi fi $RM -r conftest* LDFLAGS=$save_LDFLAGS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_prog_compiler__b" >&5 $as_echo "$lt_cv_prog_compiler__b" >&6; } if test yes = "$lt_cv_prog_compiler__b"; then archive_cmds='$CC -b $wl+h $wl$soname $wl+b $wl$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi ;; esac fi if test no = "$with_gnu_ld"; then hardcode_libdir_flag_spec='$wl+b $wl$libdir' hardcode_libdir_separator=: case $host_cpu in hppa*64*|ia64*) hardcode_direct=no hardcode_shlibpath_var=no ;; *) hardcode_direct=yes hardcode_direct_absolute=yes export_dynamic_flag_spec='$wl-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test yes = "$GCC"; then archive_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. # This should be the same for all languages, so no per-tag cache variable. { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the $host_os linker accepts -exported_symbol" >&5 $as_echo_n "checking whether the $host_os linker accepts -exported_symbol... " >&6; } if ${lt_cv_irix_exported_symbol+:} false; then : $as_echo_n "(cached) " >&6 else save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS -shared $wl-exported_symbol ${wl}foo $wl-update_registry $wl/dev/null" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int foo (void) { return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_irix_exported_symbol=yes else lt_cv_irix_exported_symbol=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_irix_exported_symbol" >&5 $as_echo "$lt_cv_irix_exported_symbol" >&6; } if test yes = "$lt_cv_irix_exported_symbol"; then archive_expsym_cmds='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations $wl-exports_file $wl$export_symbols -o $lib' fi else archive_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' hardcode_libdir_separator=: inherit_rpath=yes link_all_deplibs=yes ;; linux*) case $cc_basename in tcc*) # Fabrice Bellard et al's Tiny C Compiler ld_shlibs=yes archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' ;; esac ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec='-R$libdir' hardcode_direct=yes hardcode_shlibpath_var=no ;; newsos6) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' hardcode_libdir_separator=: hardcode_shlibpath_var=no ;; *nto* | *qnx*) ;; openbsd* | bitrig*) if test -f /usr/libexec/ld.so; then hardcode_direct=yes hardcode_shlibpath_var=no hardcode_direct_absolute=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags $wl-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec='$wl-rpath,$libdir' export_dynamic_flag_spec='$wl-E' else archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='$wl-rpath,$libdir' fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported shrext_cmds=.dll archive_cmds='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ emxexp $libobjs | $SED /"_DLL_InitTerm"/d >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' archive_expsym_cmds='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ prefix_cmds="$SED"~ if test EXPORTS = "`$SED 1q $export_symbols`"; then prefix_cmds="$prefix_cmds -e 1d"; fi~ prefix_cmds="$prefix_cmds -e \"s/^\(.*\)$/_\1/g\""~ cat $export_symbols | $prefix_cmds >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' old_archive_From_new_cmds='emximp -o $output_objdir/${libname}_dll.a $output_objdir/$libname.def' enable_shared_with_static_runtimes=yes ;; osf3*) if test yes = "$GCC"; then allow_undefined_flag=' $wl-expect_unresolved $wl\*' archive_cmds='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' hardcode_libdir_separator=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test yes = "$GCC"; then allow_undefined_flag=' $wl-expect_unresolved $wl\*' archive_cmds='$CC -shared$allow_undefined_flag $pic_flag $libobjs $deplibs $compiler_flags $wl-msym $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' hardcode_libdir_flag_spec='$wl-rpath $wl$libdir' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared$allow_undefined_flag $wl-input $wl$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec='-rpath $libdir' fi archive_cmds_need_lc='no' hardcode_libdir_separator=: ;; solaris*) no_undefined_flag=' -z defs' if test yes = "$GCC"; then wlarc='$wl' archive_cmds='$CC -shared $pic_flag $wl-z ${wl}text $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag $wl-z ${wl}text $wl-M $wl$lib.exp $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds='$LD -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='$wl' archive_cmds='$CC -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec='-R$libdir' hardcode_shlibpath_var=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands '-z linker_flag'. GCC discards it without '$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test yes = "$GCC"; then whole_archive_flag_spec='$wl-z ${wl}allextract$convenience $wl-z ${wl}defaultextract' else whole_archive_flag_spec='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs=yes ;; sunos4*) if test sequent = "$host_vendor"; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds='$CC -G $wl-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec='-L$libdir' hardcode_direct=yes hardcode_minus_L=yes hardcode_shlibpath_var=no ;; sysv4) case $host_vendor in sni) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds='$CC -r -o $output$reload_objs' hardcode_direct=no ;; motorola) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var=no ;; sysv4.3*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no export_dynamic_flag_spec='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag='$wl-z,text' archive_cmds_need_lc=no hardcode_shlibpath_var=no runpath_var='LD_RUN_PATH' if test yes = "$GCC"; then archive_cmds='$CC -shared $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$CC -G $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -G $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We CANNOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[3-9]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test yes = "$lt_cv_prog_gnu_ld"; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$release$shared_ext $libname$shared_ext' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib$libsuff /lib$libsuff /usr/local/lib$libsuff" sys_lib_dlsearch_path_spec="/usr/lib$libsuff /lib$libsuff" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; linux*android*) version_type=none # Android doesn't support versioned libraries. need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext' soname_spec='$libname$release$shared_ext' finish_cmds= shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes dynamic_linker='Android linker' # Don't embed -rpath directories since the linker doesn't support them. hardcode_libdir_flag_spec='-L$libdir' ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu | gnu*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH if ${lt_cv_shlibpath_overrides_runpath+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_shlibpath_overrides_runpath=no save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; wl=\"$lt_prog_compiler_wl\"; \ LDFLAGS=\"\$LDFLAGS $hardcode_libdir_flag_spec\"" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : if ($OBJDUMP -p conftest$ac_exeext) 2>/dev/null | grep "RUNPATH.*$libdir" >/dev/null; then : lt_cv_shlibpath_overrides_runpath=yes fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS libdir=$save_libdir fi shlibpath_overrides_runpath=$lt_cv_shlibpath_overrides_runpath # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes # Add ABI-specific directories to the system library path. sys_lib_dlsearch_path_spec="/lib64 /usr/lib64 /lib /usr/lib" # Ideally, we could use ldconfig to report *all* directores which are # searched for libraries, however this is still not possible. Aside from not # being certain /sbin/ldconfig is available, command # 'ldconfig -N -X -v | grep ^/' on 64bit Fedora does not report /usr/lib64, # even though it is searched at run-time. Try to do the best guess by # appending ld.so.conf contents (and includes) to the search path. if test -f /etc/ld.so.conf; then lt_ld_extra=`awk '/^include / { system(sprintf("cd /etc; cat %s 2>/dev/null", \$2)); skip = 1; } { if (!skip) print \$0; skip = 0; }' < /etc/ld.so.conf | $SED -e 's/#.*//;/^[ ]*hwcap[ ]/d;s/[:, ]/ /g;s/=[^=]*$//;s/=[^= ]* / /g;s/"//g;/^$/d' | tr '\n' ' '` sys_lib_dlsearch_path_spec="$sys_lib_dlsearch_path_spec $lt_ld_extra" fi # We used to test for /lib/ld.so.1 and disable shared libraries on # powerpc, because MkLinux only supported shared libraries with the # GNU dynamic linker. Since this was broken with cross compilers, # most powerpc-linux boxes support dynamic linking these days and # people can always --disable-shared, the test was removed, and we # assume the GNU/Linux dynamic linker is in use. dynamic_linker='GNU/Linux ld.so' ;; netbsd*) version_type=sunos need_lib_prefix=no need_version=no if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' dynamic_linker='NetBSD (a.out) ld.so' else library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='NetBSD ld.elf_so' fi shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes ;; newsos6) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes ;; *nto* | *qnx*) version_type=qnx need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes dynamic_linker='ldqnx.so' ;; openbsd* | bitrig*) version_type=sunos sys_lib_dlsearch_path_spec=/usr/lib need_lib_prefix=no if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then need_version=no else need_version=yes fi library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/sbin" ldconfig -m $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes ;; os2*) libname_spec='$name' version_type=windows shrext_cmds=.dll need_version=no need_lib_prefix=no # OS/2 can only load a DLL with a base name of 8 characters or less. soname_spec='`test -n "$os2dllname" && libname="$os2dllname"; v=$($ECHO $release$versuffix | tr -d .-); n=$($ECHO $libname | cut -b -$((8 - ${#v})) | tr . _); $ECHO $n$v`$shared_ext' library_names_spec='${libname}_dll.$libext' dynamic_linker='OS/2 ld.exe' shlibpath_var=BEGINLIBPATH sys_lib_search_path_spec="/lib /usr/lib /usr/local/lib" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec postinstall_cmds='base_file=`basename \$file`~ dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\$base_file'\''i; $ECHO \$dlname'\''`~ dldir=$destdir/`dirname \$dlpath`~ test -d \$dldir || mkdir -p \$dldir~ $install_prog $dir/$dlname \$dldir/$dlname~ chmod a+x \$dldir/$dlname~ if test -n '\''$stripme'\'' && test -n '\''$striplib'\''; then eval '\''$striplib \$dldir/$dlname'\'' || exit \$?; fi' postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; $ECHO \$dlname'\''`~ dlpath=$dir/\$dldll~ $RM \$dlpath' ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; sunos4*) version_type=sunos library_names_spec='$libname$release$shared_ext$versuffix $libname$shared_ext$versuffix' finish_cmds='PATH="\$PATH:/usr/etc" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes if test yes = "$with_gnu_ld"; then need_lib_prefix=no fi need_version=yes ;; sysv4 | sysv4.3*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH case $host_vendor in sni) shlibpath_overrides_runpath=no need_lib_prefix=no runpath_var=LD_RUN_PATH ;; siemens) need_lib_prefix=no ;; motorola) need_lib_prefix=no need_version=no shlibpath_overrides_runpath=no sys_lib_search_path_spec='/lib /usr/lib /usr/ccs/lib' ;; esac ;; sysv4*MP*) if test -d /usr/nec; then version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$shared_ext.$versuffix $libname$shared_ext.$major $libname$shared_ext' soname_spec='$libname$shared_ext.$major' shlibpath_var=LD_LIBRARY_PATH fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) version_type=sco need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes if test yes = "$with_gnu_ld"; then sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib' else sys_lib_search_path_spec='/usr/ccs/lib /usr/lib' case $host_os in sco3.2v5*) sys_lib_search_path_spec="$sys_lib_search_path_spec /lib" ;; esac fi sys_lib_dlsearch_path_spec='/usr/lib' ;; tpf*) # TPF is a cross-target only. Preferred cross-host = GNU/Linux. version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; uts4*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LD_LIBRARY_PATH ;; *) dynamic_linker=no ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: $dynamic_linker" >&5 $as_echo "$dynamic_linker" >&6; } test no = "$dynamic_linker" && can_build_shared=no variables_saved_for_relink="PATH $shlibpath_var $runpath_var" if test yes = "$GCC"; then variables_saved_for_relink="$variables_saved_for_relink GCC_EXEC_PREFIX COMPILER_PATH LIBRARY_PATH" fi if test set = "${lt_cv_sys_lib_search_path_spec+set}"; then sys_lib_search_path_spec=$lt_cv_sys_lib_search_path_spec fi if test set = "${lt_cv_sys_lib_dlsearch_path_spec+set}"; then sys_lib_dlsearch_path_spec=$lt_cv_sys_lib_dlsearch_path_spec fi # remember unaugmented sys_lib_dlsearch_path content for libtool script decls... configure_time_dlsearch_path=$sys_lib_dlsearch_path_spec # ... but it needs LT_SYS_LIBRARY_PATH munging for other configure-time code func_munge_path_list sys_lib_dlsearch_path_spec "$LT_SYS_LIBRARY_PATH" # to be used as default LT_SYS_LIBRARY_PATH value in generated libtool configure_time_lt_sys_library_path=$LT_SYS_LIBRARY_PATH { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to hardcode library paths into programs" >&5 $as_echo_n "checking how to hardcode library paths into programs... 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" >&6; } if ${ac_cv_lib_dl_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = xyes; then : lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl else lt_cv_dlopen=dyld lt_cv_dlopen_libs= lt_cv_dlopen_self=yes fi ;; tpf*) # Don't try to run any link tests for TPF. We know it's impossible # because TPF is a cross-compiler, and we know how we open DSOs. lt_cv_dlopen=dlopen lt_cv_dlopen_libs= lt_cv_dlopen_self=no ;; *) ac_fn_c_check_func "$LINENO" "shl_load" "ac_cv_func_shl_load" if test "x$ac_cv_func_shl_load" = xyes; then : lt_cv_dlopen=shl_load else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for shl_load in -ldld" >&5 $as_echo_n "checking for shl_load in -ldld... " >&6; } if ${ac_cv_lib_dld_shl_load+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char shl_load (); int main () { return shl_load (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dld_shl_load=yes else ac_cv_lib_dld_shl_load=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dld_shl_load" >&5 $as_echo "$ac_cv_lib_dld_shl_load" >&6; } if test "x$ac_cv_lib_dld_shl_load" = xyes; then : lt_cv_dlopen=shl_load lt_cv_dlopen_libs=-ldld else ac_fn_c_check_func "$LINENO" "dlopen" "ac_cv_func_dlopen" if test "x$ac_cv_func_dlopen" = xyes; then : lt_cv_dlopen=dlopen else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -ldl" >&5 $as_echo_n "checking for dlopen in -ldl... " >&6; } if ${ac_cv_lib_dl_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = xyes; then : lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-ldl else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -lsvld" >&5 $as_echo_n "checking for dlopen in -lsvld... " >&6; } if ${ac_cv_lib_svld_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-lsvld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_svld_dlopen=yes else ac_cv_lib_svld_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_svld_dlopen" >&5 $as_echo "$ac_cv_lib_svld_dlopen" >&6; } if test "x$ac_cv_lib_svld_dlopen" = xyes; then : lt_cv_dlopen=dlopen lt_cv_dlopen_libs=-lsvld else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dld_link in -ldld" >&5 $as_echo_n "checking for dld_link in -ldld... " >&6; } if ${ac_cv_lib_dld_dld_link+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. 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then lt_cv_aix_libpath__FC=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=/usr/lib:/lib fi fi aix_libpath=$lt_cv_aix_libpath__FC fi hardcode_libdir_flag_spec_FC='$wl-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_FC='$CC -o $output_objdir/$soname $libobjs $deplibs $wl'$no_entry_flag' $compiler_flags `if test -n "$allow_undefined_flag"; then func_echo_all "$wl$allow_undefined_flag"; else :; fi` $wl'$exp_sym_flag:\$export_symbols' '$shared_flag else if test ia64 = "$host_cpu"; then hardcode_libdir_flag_spec_FC='$wl-R $libdir:/usr/lib:/lib' allow_undefined_flag_FC="-z nodefs" archive_expsym_cmds_FC="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\$wl$no_entry_flag"' $compiler_flags $wl$allow_undefined_flag '"\$wl$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. if test set = "${lt_cv_aix_libpath+set}"; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath__FC+:} false; then : $as_echo_n "(cached) " >&6 else cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath__FC=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=/usr/lib:/lib fi fi aix_libpath=$lt_cv_aix_libpath__FC fi hardcode_libdir_flag_spec_FC='$wl-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_FC=' $wl-bernotok' allow_undefined_flag_FC=' $wl-berok' if test yes = "$with_gnu_ld"; then # We only use this code for GNU lds that support --whole-archive. whole_archive_flag_spec_FC='$wl--whole-archive$convenience $wl--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_FC='$convenience' fi archive_cmds_need_lc_FC=yes archive_expsym_cmds_FC='$RM -r $output_objdir/$realname.d~$MKDIR $output_objdir/$realname.d' # -brtl affects multiple linker settings, -berok does not and is overridden later compiler_flags_filtered='`func_echo_all "$compiler_flags " | $SED -e "s%-brtl\\([, ]\\)%-berok\\1%g"`' if test svr4 != "$with_aix_soname"; then # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$CC '$shared_flag_aix' -o $output_objdir/$realname.d/$soname $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$realname.d/$soname' fi if test aix != "$with_aix_soname"; then archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$CC '$shared_flag_svr4' -o $output_objdir/$realname.d/$shared_archive_member_spec.o $libobjs $deplibs $wl-bnoentry '$compiler_flags_filtered'$wl-bE:$export_symbols$allow_undefined_flag~$STRIP -e $output_objdir/$realname.d/$shared_archive_member_spec.o~( func_echo_all "#! $soname($shared_archive_member_spec.o)"; if test shr_64 = "$shared_archive_member_spec"; then func_echo_all "# 64"; else func_echo_all "# 32"; fi; cat $export_symbols ) > $output_objdir/$realname.d/$shared_archive_member_spec.imp~$AR $AR_FLAGS $output_objdir/$soname $output_objdir/$realname.d/$shared_archive_member_spec.o $output_objdir/$realname.d/$shared_archive_member_spec.imp' else # used by -dlpreopen to get the symbols archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$MV $output_objdir/$realname.d/$soname $output_objdir' fi archive_expsym_cmds_FC="$archive_expsym_cmds_FC"'~$RM -r $output_objdir/$realname.d' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags $wl-soname $wl$soname -o $lib' archive_expsym_cmds_FC='' ;; m68k) archive_cmds_FC='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_minus_L_FC=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_FC=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. case $cc_basename in cl*) # Native MSVC hardcode_libdir_flag_spec_FC=' ' allow_undefined_flag_FC=unsupported always_export_symbols_FC=yes file_list_spec_FC='@' # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=.dll # FIXME: Setting linknames here is a bad hack. archive_cmds_FC='$CC -o $output_objdir/$soname $libobjs $compiler_flags $deplibs -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~linknames=' archive_expsym_cmds_FC='if test DEF = "`$SED -n -e '\''s/^[ ]*//'\'' -e '\''/^\(;.*\)*$/d'\'' -e '\''s/^\(EXPORTS\|LIBRARY\)\([ ].*\)*$/DEF/p'\'' -e q $export_symbols`" ; then cp "$export_symbols" "$output_objdir/$soname.def"; echo "$tool_output_objdir$soname.def" > "$output_objdir/$soname.exp"; else $SED -e '\''s/^/-link -EXPORT:/'\'' < $export_symbols > $output_objdir/$soname.exp; fi~ $CC -o $tool_output_objdir$soname $libobjs $compiler_flags $deplibs "@$tool_output_objdir$soname.exp" -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~ linknames=' # The linker will not automatically build a static lib if we build a DLL. # _LT_TAGVAR(old_archive_from_new_cmds, FC)='true' enable_shared_with_static_runtimes_FC=yes exclude_expsyms_FC='_NULL_IMPORT_DESCRIPTOR|_IMPORT_DESCRIPTOR_.*' export_symbols_cmds_FC='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1,DATA/'\'' | $SED -e '\''/^[AITW][ ]/s/.*[ ]//'\'' | sort | uniq > $export_symbols' # Don't use ranlib old_postinstall_cmds_FC='chmod 644 $oldlib' postlink_cmds_FC='lt_outputfile="@OUTPUT@"~ lt_tool_outputfile="@TOOL_OUTPUT@"~ case $lt_outputfile in *.exe|*.EXE) ;; *) lt_outputfile=$lt_outputfile.exe lt_tool_outputfile=$lt_tool_outputfile.exe ;; esac~ if test : != "$MANIFEST_TOOL" && test -f "$lt_outputfile.manifest"; then $MANIFEST_TOOL -manifest "$lt_tool_outputfile.manifest" -outputresource:"$lt_tool_outputfile" || exit 1; $RM "$lt_outputfile.manifest"; fi' ;; *) # Assume MSVC wrapper hardcode_libdir_flag_spec_FC=' ' allow_undefined_flag_FC=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=.dll # FIXME: Setting linknames here is a bad hack. archive_cmds_FC='$CC -o $lib $libobjs $compiler_flags `func_echo_all "$deplibs" | $SED '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_FC='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_FC='lib -OUT:$oldlib$oldobjs$old_deplibs' enable_shared_with_static_runtimes_FC=yes ;; esac ;; darwin* | rhapsody*) archive_cmds_need_lc_FC=no hardcode_direct_FC=no hardcode_automatic_FC=yes hardcode_shlibpath_var_FC=unsupported if test yes = "$lt_cv_ld_force_load"; then whole_archive_flag_spec_FC='`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience $wl-force_load,$conv\"; done; func_echo_all \"$new_convenience\"`' compiler_needs_object_FC=yes else whole_archive_flag_spec_FC='' fi link_all_deplibs_FC=yes allow_undefined_flag_FC=$_lt_dar_allow_undefined case $cc_basename in ifort*|nagfor*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test yes = "$_lt_dar_can_shared"; then output_verbose_link_cmd=func_echo_all archive_cmds_FC="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod$_lt_dsymutil" module_cmds_FC="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags$_lt_dsymutil" archive_expsym_cmds_FC="sed 's|^|_|' < \$export_symbols > \$output_objdir/\$libname-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod$_lt_dar_export_syms$_lt_dsymutil" module_expsym_cmds_FC="sed -e 's|^|_|' < \$export_symbols > \$output_objdir/\$libname-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags$_lt_dar_export_syms$_lt_dsymutil" else ld_shlibs_FC=no fi ;; dgux*) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_shlibpath_var_FC=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2.*) archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes hardcode_minus_L_FC=yes hardcode_shlibpath_var_FC=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; hpux9*) if test yes = "$GCC"; then archive_cmds_FC='$RM $output_objdir/$soname~$CC -shared $pic_flag $wl+b $wl$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test "x$output_objdir/$soname" = "x$lib" || mv $output_objdir/$soname $lib' else archive_cmds_FC='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test "x$output_objdir/$soname" = "x$lib" || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_FC='$wl+b $wl$libdir' hardcode_libdir_separator_FC=: hardcode_direct_FC=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes export_dynamic_flag_spec_FC='$wl-E' ;; hpux10*) if test yes,no = "$GCC,$with_gnu_ld"; then archive_cmds_FC='$CC -shared $pic_flag $wl+h $wl$soname $wl+b $wl$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_FC='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test no = "$with_gnu_ld"; then hardcode_libdir_flag_spec_FC='$wl+b $wl$libdir' hardcode_libdir_separator_FC=: hardcode_direct_FC=yes hardcode_direct_absolute_FC=yes export_dynamic_flag_spec_FC='$wl-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes fi ;; hpux11*) if test yes,no = "$GCC,$with_gnu_ld"; then case $host_cpu in hppa*64*) archive_cmds_FC='$CC -shared $wl+h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_FC='$CC -shared $pic_flag $wl+h $wl$soname $wl+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_FC='$CC -shared $pic_flag $wl+h $wl$soname $wl+b $wl$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_FC='$CC -b $wl+h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_FC='$CC -b $wl+h $wl$soname $wl+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_FC='$CC -b $wl+h $wl$soname $wl+b $wl$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test no = "$with_gnu_ld"; then hardcode_libdir_flag_spec_FC='$wl+b $wl$libdir' hardcode_libdir_separator_FC=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_FC=no hardcode_shlibpath_var_FC=no ;; *) hardcode_direct_FC=yes hardcode_direct_absolute_FC=yes export_dynamic_flag_spec_FC='$wl-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test yes = "$GCC"; then archive_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. # This should be the same for all languages, so no per-tag cache variable. { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the $host_os linker accepts -exported_symbol" >&5 $as_echo_n "checking whether the $host_os linker accepts -exported_symbol... " >&6; } if ${lt_cv_irix_exported_symbol+:} false; then : $as_echo_n "(cached) " >&6 else save_LDFLAGS=$LDFLAGS LDFLAGS="$LDFLAGS -shared $wl-exported_symbol ${wl}foo $wl-update_registry $wl/dev/null" cat > conftest.$ac_ext <<_ACEOF subroutine foo end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_cv_irix_exported_symbol=yes else lt_cv_irix_exported_symbol=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_irix_exported_symbol" >&5 $as_echo "$lt_cv_irix_exported_symbol" >&6; } if test yes = "$lt_cv_irix_exported_symbol"; then archive_expsym_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations $wl-exports_file $wl$export_symbols -o $lib' fi else archive_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_FC='no' hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' hardcode_libdir_separator_FC=: inherit_rpath_FC=yes link_all_deplibs_FC=yes ;; linux*) case $cc_basename in tcc*) # Fabrice Bellard et al's Tiny C Compiler ld_shlibs_FC=yes archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' ;; esac ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_FC='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; newsos6) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' hardcode_libdir_separator_FC=: hardcode_shlibpath_var_FC=no ;; *nto* | *qnx*) ;; openbsd* | bitrig*) if test -f /usr/libexec/ld.so; then hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no hardcode_direct_absolute_FC=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`"; then archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags $wl-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_FC='$wl-rpath,$libdir' export_dynamic_flag_spec_FC='$wl-E' else archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_FC='$wl-rpath,$libdir' fi else ld_shlibs_FC=no fi ;; os2*) hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_minus_L_FC=yes allow_undefined_flag_FC=unsupported shrext_cmds=.dll archive_cmds_FC='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ emxexp $libobjs | $SED /"_DLL_InitTerm"/d >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' archive_expsym_cmds_FC='$ECHO "LIBRARY ${soname%$shared_ext} INITINSTANCE TERMINSTANCE" > $output_objdir/$libname.def~ $ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~ $ECHO "DATA MULTIPLE NONSHARED" >> $output_objdir/$libname.def~ $ECHO EXPORTS >> $output_objdir/$libname.def~ prefix_cmds="$SED"~ if test EXPORTS = "`$SED 1q $export_symbols`"; then prefix_cmds="$prefix_cmds -e 1d"; fi~ prefix_cmds="$prefix_cmds -e \"s/^\(.*\)$/_\1/g\""~ cat $export_symbols | $prefix_cmds >> $output_objdir/$libname.def~ $CC -Zdll -Zcrtdll -o $output_objdir/$soname $libobjs $deplibs $compiler_flags $output_objdir/$libname.def~ emximp -o $lib $output_objdir/$libname.def' old_archive_From_new_cmds_FC='emximp -o $output_objdir/${libname}_dll.a $output_objdir/$libname.def' enable_shared_with_static_runtimes_FC=yes ;; osf3*) if test yes = "$GCC"; then allow_undefined_flag_FC=' $wl-expect_unresolved $wl\*' archive_cmds_FC='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' else allow_undefined_flag_FC=' -expect_unresolved \*' archive_cmds_FC='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' fi archive_cmds_need_lc_FC='no' hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' hardcode_libdir_separator_FC=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test yes = "$GCC"; then allow_undefined_flag_FC=' $wl-expect_unresolved $wl\*' archive_cmds_FC='$CC -shared$allow_undefined_flag $pic_flag $libobjs $deplibs $compiler_flags $wl-msym $wl-soname $wl$soname `test -n "$verstring" && func_echo_all "$wl-set_version $wl$verstring"` $wl-update_registry $wl$output_objdir/so_locations -o $lib' hardcode_libdir_flag_spec_FC='$wl-rpath $wl$libdir' else allow_undefined_flag_FC=' -expect_unresolved \*' archive_cmds_FC='$CC -shared$allow_undefined_flag $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib' archive_expsym_cmds_FC='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared$allow_undefined_flag $wl-input $wl$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry $output_objdir/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_FC='-rpath $libdir' fi archive_cmds_need_lc_FC='no' hardcode_libdir_separator_FC=: ;; solaris*) no_undefined_flag_FC=' -z defs' if test yes = "$GCC"; then wlarc='$wl' archive_cmds_FC='$CC -shared $pic_flag $wl-z ${wl}text $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag $wl-z ${wl}text $wl-M $wl$lib.exp $wl-h $wl$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds_FC='$LD -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds_FC='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='$wl' archive_cmds_FC='$CC -G$allow_undefined_flag -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G$allow_undefined_flag -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_shlibpath_var_FC=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands '-z linker_flag'. GCC discards it without '$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test yes = "$GCC"; then whole_archive_flag_spec_FC='$wl-z ${wl}allextract$convenience $wl-z ${wl}defaultextract' else whole_archive_flag_spec_FC='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs_FC=yes ;; sunos4*) if test sequent = "$host_vendor"; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds_FC='$CC -G $wl-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_FC='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_direct_FC=yes hardcode_minus_L_FC=yes hardcode_shlibpath_var_FC=no ;; sysv4) case $host_vendor in sni) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds_FC='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds_FC='$CC -r -o $output$reload_objs' hardcode_direct_FC=no ;; motorola) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var_FC=no ;; sysv4.3*) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_FC=no export_dynamic_flag_spec_FC='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_FC=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs_FC=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag_FC='$wl-z,text' archive_cmds_need_lc_FC=no hardcode_shlibpath_var_FC=no runpath_var='LD_RUN_PATH' if test yes = "$GCC"; then archive_cmds_FC='$CC -shared $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='$CC -shared $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_FC='$CC -G $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='$CC -G $wl-Bexport:$export_symbols $wl-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We CANNOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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" >&6; } library_names_spec= libname_spec='lib$name' soname_spec= shrext_cmds=.so postinstall_cmds= postuninstall_cmds= finish_cmds= finish_eval= shlibpath_var= shlibpath_overrides_runpath=unknown version_type=none dynamic_linker="$host_os ld.so" sys_lib_dlsearch_path_spec="/lib /usr/lib" need_lib_prefix=unknown hardcode_into_libs=no # when you set need_version to no, make sure it does not cause -set_version # flags to be left without arguments need_version=unknown case $host_os in aix3*) version_type=linux # correct to gnu/linux during the next big refactor library_names_spec='$libname$release$shared_ext$versuffix $libname.a' shlibpath_var=LIBPATH # AIX 3 has no versioning support, so we append a major version to the name. soname_spec='$libname$release$shared_ext$major' ;; aix[4-9]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no hardcode_into_libs=yes if test ia64 = "$host_cpu"; then # AIX 5 supports IA64 library_names_spec='$libname$release$shared_ext$major $libname$release$shared_ext$versuffix $libname$shared_ext' shlibpath_var=LD_LIBRARY_PATH else # With GCC up to 2.95.x, collect2 would create an import file # for dependence libraries. The import file would start with # the line '#! .'. This would cause the generated library to # depend on '.', always an invalid library. This was fixed in # development snapshots of GCC prior to 3.0. case $host_os in aix4 | aix4.[01] | aix4.[01].*) if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)' echo ' yes ' echo '#endif'; } | $CC -E - | $GREP yes > /dev/null; then : else can_build_shared=no fi ;; esac # Using Import Files as archive members, it is possible to support # filename-based versioning of shared library archives on AIX. While # this would work for both with and without runtime linking, it will # prevent static linking of such archives. So we do filename-based # shared library versioning with .so extension only, which is used # when both runtime linking and shared linking is enabled. # Unfortunately, runtime linking may impact performance, so we do # not want this to be the default eventually. Also, we use the # versioned .so libs for executables only if there is the -brtl # linker flag in LDFLAGS as well, or --with-aix-soname=svr4 only. # To allow for filename-based versioning support, we need to create # libNAME.so.V as an archive file, containing: # *) an Import File, referring to the versioned filename of the # archive as well as the shared archive member, telling the # bitwidth (32 or 64) of that shared object, and providing the # list of exported symbols of that shared object, eventually # decorated with the 'weak' keyword # *) the shared object with the F_LOADONLY flag set, to really avoid # it being seen by the linker. # At run time we better use the real file rather than another symlink, # but for link time we create the symlink libNAME.so -> libNAME.so.V case $with_aix_soname,$aix_use_runtimelinking in # AIX (on Power*) has no versioning support, so currently we cannot hardcode correct # soname into executable. Probably we can add versioning support to # collect2, so additional links can be useful in future. aix,yes) # traditional libtool dynamic_linker='AIX unversionable lib.so' # If using run time linking (on AIX 4.2 or later) use lib.so # instead of lib.a to let people know that these are not # typical AIX shared libraries. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' ;; aix,no) # traditional AIX only dynamic_linker='AIX lib.a(lib.so.V)' # We preserve .a as extension for shared libraries through AIX4.2 # and later when we are not doing run time linking. library_names_spec='$libname$release.a $libname.a' soname_spec='$libname$release$shared_ext$major' ;; svr4,*) # full svr4 only dynamic_linker="AIX lib.so.V($shared_archive_member_spec.o)" library_names_spec='$libname$release$shared_ext$major $libname$shared_ext' # We do not specify a path in Import Files, so LIBPATH fires. shlibpath_overrides_runpath=yes ;; *,yes) # both, prefer svr4 dynamic_linker="AIX lib.so.V($shared_archive_member_spec.o), lib.a(lib.so.V)" library_names_spec='$libname$release$shared_ext$major $libname$shared_ext' # unpreferred sharedlib libNAME.a needs extra handling postinstall_cmds='test -n "$linkname" || linkname="$realname"~func_stripname "" ".so" "$linkname"~$install_shared_prog "$dir/$func_stripname_result.$libext" "$destdir/$func_stripname_result.$libext"~test -z "$tstripme" || test -z "$striplib" || $striplib "$destdir/$func_stripname_result.$libext"' postuninstall_cmds='for n in $library_names $old_library; do :; done~func_stripname "" ".so" "$n"~test "$func_stripname_result" = "$n" || func_append rmfiles " $odir/$func_stripname_result.$libext"' # We do not specify a path in Import Files, so LIBPATH fires. shlibpath_overrides_runpath=yes ;; *,no) # both, prefer aix dynamic_linker="AIX lib.a(lib.so.V), lib.so.V($shared_archive_member_spec.o)" library_names_spec='$libname$release.a $libname.a' soname_spec='$libname$release$shared_ext$major' # unpreferred sharedlib libNAME.so.V and symlink libNAME.so need extra handling postinstall_cmds='test -z "$dlname" || $install_shared_prog $dir/$dlname $destdir/$dlname~test -z "$tstripme" || test -z "$striplib" || $striplib $destdir/$dlname~test -n "$linkname" || linkname=$realname~func_stripname "" ".a" "$linkname"~(cd "$destdir" && $LN_S -f $dlname $func_stripname_result.so)' postuninstall_cmds='test -z "$dlname" || func_append rmfiles " $odir/$dlname"~for n in $old_library $library_names; do :; done~func_stripname "" ".a" "$n"~func_append rmfiles " $odir/$func_stripname_result.so"' ;; esac shlibpath_var=LIBPATH fi ;; amigaos*) case $host_cpu in powerpc) # Since July 2007 AmigaOS4 officially supports .so libraries. # When compiling the executable, add -use-dynld -Lsobjs: to the compileline. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' ;; m68k) library_names_spec='$libname.ixlibrary $libname.a' # Create ${libname}_ixlibrary.a entries in /sys/libs. finish_eval='for lib in `ls $libdir/*.ixlibrary 2>/dev/null`; do libname=`func_echo_all "$lib" | $SED '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; $RM /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done' ;; esac ;; beos*) library_names_spec='$libname$shared_ext' dynamic_linker="$host_os ld.so" shlibpath_var=LIBRARY_PATH ;; bsdi[45]*) version_type=linux # correct to gnu/linux during the next big refactor need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib" sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib" # the default ld.so.conf also contains /usr/contrib/lib and # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow # libtool to hard-code these into programs ;; cygwin* | mingw* | pw32* | cegcc*) version_type=windows shrext_cmds=.dll need_version=no need_lib_prefix=no case $GCC,$cc_basename in yes,*) # gcc library_names_spec='$libname.dll.a' # DLL is installed to $(libdir)/../bin by postinstall_cmds postinstall_cmds='base_file=`basename \$file`~ dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\$base_file'\''i; echo \$dlname'\''`~ dldir=$destdir/`dirname \$dlpath`~ test -d \$dldir || mkdir -p \$dldir~ $install_prog $dir/$dlname \$dldir/$dlname~ chmod a+x \$dldir/$dlname~ if test -n '\''$stripme'\'' && test -n '\''$striplib'\''; then eval '\''$striplib \$dldir/$dlname'\'' || exit \$?; fi' postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~ dlpath=$dir/\$dldll~ $RM \$dlpath' shlibpath_overrides_runpath=yes case $host_os in cygwin*) # Cygwin DLLs use 'cyg' prefix rather than 'lib' soname_spec='`echo $libname | sed -e 's/^lib/cyg/'``echo $release | $SED -e 's/[.]/-/g'`$versuffix$shared_ext' ;; mingw* | cegcc*) # MinGW DLLs use traditional 'lib' prefix soname_spec='$libname`echo $release | $SED -e 's/[.]/-/g'`$versuffix$shared_ext' ;; 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esac ;; haiku*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no dynamic_linker="$host_os runtime_loader" library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' shlibpath_var=LIBRARY_PATH shlibpath_overrides_runpath=no sys_lib_dlsearch_path_spec='/boot/home/config/lib /boot/common/lib /boot/system/lib' hardcode_into_libs=yes ;; hpux9* | hpux10* | hpux11*) # Give a soname corresponding to the major version so that dld.sl refuses to # link against other versions. version_type=sunos need_lib_prefix=no need_version=no case $host_cpu in ia64*) shrext_cmds='.so' hardcode_into_libs=yes dynamic_linker="$host_os dld.so" shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' if test 32 = "$HPUX_IA64_MODE"; 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esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[3-9]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$shared_ext' soname_spec='$libname$release$shared_ext$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test yes = "$lt_cv_prog_gnu_ld"; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='$libname$release$shared_ext$major' library_names_spec='$libname$release$shared_ext$versuffix $libname$release$shared_ext$major $libname$release$shared_ext $libname$shared_ext' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; 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"$objdir" | $SED "$delay_single_quote_subst"`' MAGIC_CMD='`$ECHO "$MAGIC_CMD" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag='`$ECHO "$lt_prog_compiler_no_builtin_flag" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic='`$ECHO "$lt_prog_compiler_pic" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl='`$ECHO "$lt_prog_compiler_wl" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static='`$ECHO "$lt_prog_compiler_static" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o='`$ECHO "$lt_cv_prog_compiler_c_o" | $SED "$delay_single_quote_subst"`' need_locks='`$ECHO "$need_locks" | $SED "$delay_single_quote_subst"`' MANIFEST_TOOL='`$ECHO "$MANIFEST_TOOL" | $SED "$delay_single_quote_subst"`' DSYMUTIL='`$ECHO "$DSYMUTIL" | $SED "$delay_single_quote_subst"`' NMEDIT='`$ECHO "$NMEDIT" | $SED "$delay_single_quote_subst"`' LIPO='`$ECHO "$LIPO" | $SED "$delay_single_quote_subst"`' OTOOL='`$ECHO "$OTOOL" | $SED "$delay_single_quote_subst"`' OTOOL64='`$ECHO "$OTOOL64" | $SED "$delay_single_quote_subst"`' libext='`$ECHO "$libext" | $SED "$delay_single_quote_subst"`' shrext_cmds='`$ECHO "$shrext_cmds" | $SED "$delay_single_quote_subst"`' extract_expsyms_cmds='`$ECHO "$extract_expsyms_cmds" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc='`$ECHO "$archive_cmds_need_lc" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes='`$ECHO "$enable_shared_with_static_runtimes" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec='`$ECHO "$export_dynamic_flag_spec" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec='`$ECHO "$whole_archive_flag_spec" | $SED "$delay_single_quote_subst"`' compiler_needs_object='`$ECHO "$compiler_needs_object" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds='`$ECHO "$old_archive_from_new_cmds" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds='`$ECHO "$old_archive_from_expsyms_cmds" | $SED "$delay_single_quote_subst"`' archive_cmds='`$ECHO "$archive_cmds" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds='`$ECHO "$archive_expsym_cmds" | $SED "$delay_single_quote_subst"`' module_cmds='`$ECHO "$module_cmds" | $SED "$delay_single_quote_subst"`' module_expsym_cmds='`$ECHO "$module_expsym_cmds" | $SED "$delay_single_quote_subst"`' with_gnu_ld='`$ECHO "$with_gnu_ld" | $SED "$delay_single_quote_subst"`' allow_undefined_flag='`$ECHO "$allow_undefined_flag" | $SED "$delay_single_quote_subst"`' no_undefined_flag='`$ECHO "$no_undefined_flag" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec='`$ECHO "$hardcode_libdir_flag_spec" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator='`$ECHO "$hardcode_libdir_separator" | $SED "$delay_single_quote_subst"`' hardcode_direct='`$ECHO "$hardcode_direct" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute='`$ECHO "$hardcode_direct_absolute" | $SED "$delay_single_quote_subst"`' hardcode_minus_L='`$ECHO "$hardcode_minus_L" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var='`$ECHO "$hardcode_shlibpath_var" | $SED "$delay_single_quote_subst"`' hardcode_automatic='`$ECHO "$hardcode_automatic" | $SED "$delay_single_quote_subst"`' inherit_rpath='`$ECHO "$inherit_rpath" | $SED "$delay_single_quote_subst"`' link_all_deplibs='`$ECHO "$link_all_deplibs" | $SED "$delay_single_quote_subst"`' always_export_symbols='`$ECHO "$always_export_symbols" | $SED "$delay_single_quote_subst"`' export_symbols_cmds='`$ECHO "$export_symbols_cmds" | $SED "$delay_single_quote_subst"`' exclude_expsyms='`$ECHO "$exclude_expsyms" | $SED "$delay_single_quote_subst"`' include_expsyms='`$ECHO "$include_expsyms" | $SED "$delay_single_quote_subst"`' prelink_cmds='`$ECHO "$prelink_cmds" | $SED "$delay_single_quote_subst"`' postlink_cmds='`$ECHO "$postlink_cmds" | $SED "$delay_single_quote_subst"`' file_list_spec='`$ECHO "$file_list_spec" | $SED "$delay_single_quote_subst"`' variables_saved_for_relink='`$ECHO "$variables_saved_for_relink" | $SED "$delay_single_quote_subst"`' need_lib_prefix='`$ECHO "$need_lib_prefix" | $SED "$delay_single_quote_subst"`' need_version='`$ECHO "$need_version" | $SED "$delay_single_quote_subst"`' version_type='`$ECHO "$version_type" | $SED "$delay_single_quote_subst"`' runpath_var='`$ECHO "$runpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_var='`$ECHO "$shlibpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_overrides_runpath='`$ECHO "$shlibpath_overrides_runpath" | $SED "$delay_single_quote_subst"`' libname_spec='`$ECHO "$libname_spec" | $SED "$delay_single_quote_subst"`' library_names_spec='`$ECHO "$library_names_spec" | $SED "$delay_single_quote_subst"`' soname_spec='`$ECHO "$soname_spec" | $SED "$delay_single_quote_subst"`' install_override_mode='`$ECHO "$install_override_mode" | $SED "$delay_single_quote_subst"`' postinstall_cmds='`$ECHO "$postinstall_cmds" | $SED "$delay_single_quote_subst"`' postuninstall_cmds='`$ECHO "$postuninstall_cmds" | $SED "$delay_single_quote_subst"`' finish_cmds='`$ECHO "$finish_cmds" | $SED "$delay_single_quote_subst"`' finish_eval='`$ECHO "$finish_eval" | $SED "$delay_single_quote_subst"`' hardcode_into_libs='`$ECHO "$hardcode_into_libs" | $SED "$delay_single_quote_subst"`' sys_lib_search_path_spec='`$ECHO "$sys_lib_search_path_spec" | $SED "$delay_single_quote_subst"`' configure_time_dlsearch_path='`$ECHO "$configure_time_dlsearch_path" | $SED "$delay_single_quote_subst"`' configure_time_lt_sys_library_path='`$ECHO "$configure_time_lt_sys_library_path" | $SED "$delay_single_quote_subst"`' hardcode_action='`$ECHO "$hardcode_action" | $SED "$delay_single_quote_subst"`' enable_dlopen='`$ECHO "$enable_dlopen" | $SED "$delay_single_quote_subst"`' enable_dlopen_self='`$ECHO "$enable_dlopen_self" | $SED "$delay_single_quote_subst"`' enable_dlopen_self_static='`$ECHO "$enable_dlopen_self_static" | $SED "$delay_single_quote_subst"`' old_striplib='`$ECHO "$old_striplib" | $SED "$delay_single_quote_subst"`' striplib='`$ECHO "$striplib" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs='`$ECHO "$compiler_lib_search_dirs" | $SED "$delay_single_quote_subst"`' predep_objects='`$ECHO "$predep_objects" | $SED "$delay_single_quote_subst"`' postdep_objects='`$ECHO "$postdep_objects" | $SED "$delay_single_quote_subst"`' predeps='`$ECHO "$predeps" | $SED "$delay_single_quote_subst"`' postdeps='`$ECHO "$postdeps" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path='`$ECHO "$compiler_lib_search_path" | $SED "$delay_single_quote_subst"`' LD_FC='`$ECHO "$LD_FC" | $SED "$delay_single_quote_subst"`' reload_flag_FC='`$ECHO "$reload_flag_FC" | $SED "$delay_single_quote_subst"`' reload_cmds_FC='`$ECHO "$reload_cmds_FC" | $SED "$delay_single_quote_subst"`' old_archive_cmds_FC='`$ECHO "$old_archive_cmds_FC" | $SED "$delay_single_quote_subst"`' compiler_FC='`$ECHO "$compiler_FC" | $SED "$delay_single_quote_subst"`' GCC_FC='`$ECHO "$GCC_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag_FC='`$ECHO "$lt_prog_compiler_no_builtin_flag_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic_FC='`$ECHO "$lt_prog_compiler_pic_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl_FC='`$ECHO "$lt_prog_compiler_wl_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static_FC='`$ECHO "$lt_prog_compiler_static_FC" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o_FC='`$ECHO "$lt_cv_prog_compiler_c_o_FC" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc_FC='`$ECHO "$archive_cmds_need_lc_FC" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes_FC='`$ECHO "$enable_shared_with_static_runtimes_FC" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec_FC='`$ECHO "$export_dynamic_flag_spec_FC" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec_FC='`$ECHO "$whole_archive_flag_spec_FC" | $SED "$delay_single_quote_subst"`' compiler_needs_object_FC='`$ECHO "$compiler_needs_object_FC" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds_FC='`$ECHO "$old_archive_from_new_cmds_FC" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds_FC='`$ECHO "$old_archive_from_expsyms_cmds_FC" | $SED "$delay_single_quote_subst"`' archive_cmds_FC='`$ECHO "$archive_cmds_FC" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds_FC='`$ECHO "$archive_expsym_cmds_FC" | $SED "$delay_single_quote_subst"`' module_cmds_FC='`$ECHO "$module_cmds_FC" | $SED "$delay_single_quote_subst"`' module_expsym_cmds_FC='`$ECHO "$module_expsym_cmds_FC" | $SED "$delay_single_quote_subst"`' with_gnu_ld_FC='`$ECHO "$with_gnu_ld_FC" | $SED "$delay_single_quote_subst"`' allow_undefined_flag_FC='`$ECHO "$allow_undefined_flag_FC" | $SED "$delay_single_quote_subst"`' no_undefined_flag_FC='`$ECHO "$no_undefined_flag_FC" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec_FC='`$ECHO "$hardcode_libdir_flag_spec_FC" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator_FC='`$ECHO "$hardcode_libdir_separator_FC" | $SED "$delay_single_quote_subst"`' hardcode_direct_FC='`$ECHO "$hardcode_direct_FC" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute_FC='`$ECHO "$hardcode_direct_absolute_FC" | $SED "$delay_single_quote_subst"`' hardcode_minus_L_FC='`$ECHO "$hardcode_minus_L_FC" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var_FC='`$ECHO "$hardcode_shlibpath_var_FC" | $SED "$delay_single_quote_subst"`' hardcode_automatic_FC='`$ECHO "$hardcode_automatic_FC" | $SED "$delay_single_quote_subst"`' inherit_rpath_FC='`$ECHO "$inherit_rpath_FC" | $SED "$delay_single_quote_subst"`' link_all_deplibs_FC='`$ECHO "$link_all_deplibs_FC" | $SED "$delay_single_quote_subst"`' always_export_symbols_FC='`$ECHO "$always_export_symbols_FC" | $SED "$delay_single_quote_subst"`' export_symbols_cmds_FC='`$ECHO "$export_symbols_cmds_FC" | $SED "$delay_single_quote_subst"`' exclude_expsyms_FC='`$ECHO "$exclude_expsyms_FC" | $SED "$delay_single_quote_subst"`' include_expsyms_FC='`$ECHO "$include_expsyms_FC" | $SED "$delay_single_quote_subst"`' prelink_cmds_FC='`$ECHO "$prelink_cmds_FC" | $SED "$delay_single_quote_subst"`' postlink_cmds_FC='`$ECHO "$postlink_cmds_FC" | $SED "$delay_single_quote_subst"`' file_list_spec_FC='`$ECHO "$file_list_spec_FC" | $SED "$delay_single_quote_subst"`' hardcode_action_FC='`$ECHO "$hardcode_action_FC" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs_FC='`$ECHO "$compiler_lib_search_dirs_FC" | $SED "$delay_single_quote_subst"`' predep_objects_FC='`$ECHO "$predep_objects_FC" | $SED "$delay_single_quote_subst"`' postdep_objects_FC='`$ECHO "$postdep_objects_FC" | $SED "$delay_single_quote_subst"`' predeps_FC='`$ECHO "$predeps_FC" | $SED "$delay_single_quote_subst"`' postdeps_FC='`$ECHO "$postdeps_FC" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path_FC='`$ECHO "$compiler_lib_search_path_FC" | $SED "$delay_single_quote_subst"`' LTCC='$LTCC' LTCFLAGS='$LTCFLAGS' compiler='$compiler_DEFAULT' # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } # Quote evaled strings. for var in SHELL \ ECHO \ PATH_SEPARATOR \ SED \ GREP \ EGREP \ FGREP \ LD \ NM \ LN_S \ lt_SP2NL \ lt_NL2SP \ reload_flag \ OBJDUMP \ deplibs_check_method \ file_magic_cmd \ file_magic_glob \ want_nocaseglob \ DLLTOOL \ sharedlib_from_linklib_cmd \ AR \ AR_FLAGS \ archiver_list_spec \ STRIP \ RANLIB \ CC \ CFLAGS \ compiler \ lt_cv_sys_global_symbol_pipe \ lt_cv_sys_global_symbol_to_cdecl \ lt_cv_sys_global_symbol_to_import \ lt_cv_sys_global_symbol_to_c_name_address \ lt_cv_sys_global_symbol_to_c_name_address_lib_prefix \ lt_cv_nm_interface \ nm_file_list_spec \ lt_cv_truncate_bin \ lt_prog_compiler_no_builtin_flag \ lt_prog_compiler_pic \ lt_prog_compiler_wl \ lt_prog_compiler_static \ lt_cv_prog_compiler_c_o \ need_locks \ MANIFEST_TOOL \ DSYMUTIL \ NMEDIT \ LIPO \ OTOOL \ OTOOL64 \ shrext_cmds \ export_dynamic_flag_spec \ whole_archive_flag_spec \ compiler_needs_object \ with_gnu_ld \ allow_undefined_flag \ no_undefined_flag \ hardcode_libdir_flag_spec \ hardcode_libdir_separator \ exclude_expsyms \ include_expsyms \ file_list_spec \ variables_saved_for_relink \ libname_spec \ library_names_spec \ soname_spec \ install_override_mode \ finish_eval \ old_striplib \ striplib \ compiler_lib_search_dirs \ predep_objects \ postdep_objects \ predeps \ postdeps \ compiler_lib_search_path \ LD_FC \ reload_flag_FC \ compiler_FC \ lt_prog_compiler_no_builtin_flag_FC \ lt_prog_compiler_pic_FC \ lt_prog_compiler_wl_FC \ lt_prog_compiler_static_FC \ lt_cv_prog_compiler_c_o_FC \ export_dynamic_flag_spec_FC \ whole_archive_flag_spec_FC \ compiler_needs_object_FC \ with_gnu_ld_FC \ allow_undefined_flag_FC \ no_undefined_flag_FC \ hardcode_libdir_flag_spec_FC \ hardcode_libdir_separator_FC \ exclude_expsyms_FC \ include_expsyms_FC \ file_list_spec_FC \ compiler_lib_search_dirs_FC \ predep_objects_FC \ postdep_objects_FC \ predeps_FC \ postdeps_FC \ compiler_lib_search_path_FC; do case \`eval \\\\\$ECHO \\\\""\\\\\$\$var"\\\\"\` in *[\\\\\\\`\\"\\\$]*) eval "lt_\$var=\\\\\\"\\\`\\\$ECHO \\"\\\$\$var\\" | \\\$SED \\"\\\$sed_quote_subst\\"\\\`\\\\\\"" ## exclude from sc_prohibit_nested_quotes ;; *) eval "lt_\$var=\\\\\\"\\\$\$var\\\\\\"" ;; esac done # Double-quote double-evaled strings. for var in reload_cmds \ old_postinstall_cmds \ old_postuninstall_cmds \ old_archive_cmds \ extract_expsyms_cmds \ old_archive_from_new_cmds \ old_archive_from_expsyms_cmds \ archive_cmds \ archive_expsym_cmds \ module_cmds \ module_expsym_cmds \ export_symbols_cmds \ prelink_cmds \ postlink_cmds \ postinstall_cmds \ postuninstall_cmds \ finish_cmds \ sys_lib_search_path_spec \ configure_time_dlsearch_path \ configure_time_lt_sys_library_path \ reload_cmds_FC \ old_archive_cmds_FC \ old_archive_from_new_cmds_FC \ old_archive_from_expsyms_cmds_FC \ 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See the # GNU General Public License for more details. # # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # This file is maintained in Automake, please report # bugs to or send patches to # . nl=' ' # We need space, tab and new line, in precisely that order. Quoting is # there to prevent tools from complaining about whitespace usage. IFS=" "" $nl" file_conv= # func_file_conv build_file lazy # Convert a $build file to $host form and store it in $file # Currently only supports Windows hosts. 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Try '$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: compile [--help] [--version] PROGRAM [ARGS] Wrapper for compilers which do not understand '-c -o'. Remove '-o dest.o' from ARGS, run PROGRAM with the remaining arguments, and rename the output as expected. If you are trying to build a whole package this is not the right script to run: please start by reading the file 'INSTALL'. Report bugs to . EOF exit $? ;; -v | --v*) echo "compile $scriptversion" exit $? ;; cl | *[/\\]cl | cl.exe | *[/\\]cl.exe ) func_cl_wrapper "$@" # Doesn't return... ;; esac ofile= cfile= for arg do if test -n "$eat"; then eat= else case $1 in -o) # configure might choose to run compile as 'compile cc -o foo foo.c'. # So we strip '-o arg' only if arg is an object. eat=1 case $2 in *.o | *.obj) ofile=$2 ;; *) set x "$@" -o "$2" shift ;; esac ;; *.c) cfile=$1 set x "$@" "$1" shift ;; *) set x "$@" "$1" shift ;; esac fi shift done if test -z "$ofile" || test -z "$cfile"; then # If no '-o' option was seen then we might have been invoked from a # pattern rule where we don't need one. That is ok -- this is a # normal compilation that the losing compiler can handle. If no # '.c' file was seen then we are probably linking. That is also # ok. exec "$@" fi # Name of file we expect compiler to create. cofile=`echo "$cfile" | sed 's|^.*[\\/]||; s|^[a-zA-Z]:||; s/\.c$/.o/'` # Create the lock directory. # Note: use '[/\\:.-]' here to ensure that we don't use the same name # that we are using for the .o file. Also, base the name on the expected # object file name, since that is what matters with a parallel build. lockdir=`echo "$cofile" | sed -e 's|[/\\:.-]|_|g'`.d while true; do if mkdir "$lockdir" >/dev/null 2>&1; then break fi sleep 1 done # FIXME: race condition here if user kills between mkdir and trap. trap "rmdir '$lockdir'; exit 1" 1 2 15 # Run the compile. "$@" ret=$? if test -f "$cofile"; then test "$cofile" = "$ofile" || mv "$cofile" "$ofile" elif test -f "${cofile}bj"; then test "${cofile}bj" = "$ofile" || mv "${cofile}bj" "$ofile" fi rmdir "$lockdir" exit $ret # Local Variables: # mode: shell-script # sh-indentation: 2 # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "scriptversion=" # time-stamp-format: "%:y-%02m-%02d.%02H" # time-stamp-time-zone: "UTC" # time-stamp-end: "; # UTC" # End: libxc-3.0.0/PACKAGING0000664000175000017500000000112212706113516010743 00000000000000How to build: Standard ./configure; make; make install Dependencies: None New releases: 2016/04/21 Version 3.0.0 2016/04/21 Version 2.2.3 2016/04/21 Version 2.1.3 2015/02/19 Version 2.2.2 2015/02/19 Version 2.1.2 2014/10/30 Version 2.2.1 2014/10/30 Version 2.1.1 2014/03/21 Version 2.2.0 2014/03/21 Version 2.1.0 2014/02/18 Version 2.0.3 2013/07/10 Version 2.0.2 2013/01/21 Version 2.0.1 2012/11/28 Version 2.0.0 2011/05/12 Version 1.1 2010/07/09 Version 1.0 2009/04/26 Version 1.0-alpha Bugs & Patches: SVN server svn co http://www.tddft.org/svn/octopus/trunk/libxc libxc-3.0.0/xc_version.h0000664000175000017500000000174712706114664012106 00000000000000/* Copyright (C) 2012 M.A.L. Marques, M. Oliveira This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _XC_VERSION_H #define _XC_VERSION_H #ifdef __cplusplus extern "C" { #endif #define XC_VERSION "3.0.0" #define XC_MAJOR_VERSION 3 #define XC_MINOR_VERSION 0 #define XC_MICRO_VERSION 0 #ifdef __cplusplus } #endif #endif libxc-3.0.0/configure.ac0000664000175000017500000001270112706114646012034 00000000000000## Copyright (C) 2002-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA ## 02110-1301, USA. ## ## $Id: configure.ac 12358 2016-04-21 09:12:38Z micael $ AC_INIT([libxc],[3.0.0],[libxc@tddft.org],[libxc],[http://www.tddft.org/programs/Libxc]) AC_CONFIG_SRCDIR([src/xc.h]) AM_INIT_AUTOMAKE AC_CONFIG_HEADERS([config.h]) AC_CONFIG_MACRO_DIR([m4]) # Library versioning (C:R:A == current:revision:age) # See the libtool manual for an explanation of the numbers # # libxc-2.0.0 1:0:0 # libxc-2.0.1 1:1:0 # libxc-2.0.2 1:2:0 # libxc-2.0.3 1:3:0 # libxc-2.1.0 2:0:1 # libxc-2.1.1 2:1:1 # libxc-2.1.2 2:2:1 # libxc-2.1.3 2:3:1 # libxc-2.2.0 3:0:0 # libxc-2.2.1 3:1:0 # libxc-2.2.2 3:2:0 # libxc-2.2.3 3:3:0 # libxc-3.0.0 4:0:0 # # Note that libtool versioning was not used prior to libxc-2.0. # Because of this, we will start counting at 1. # # How to update library version number # ==================================== # # C: increment if the interface has additions, changes, removals. # # R: increment any time the source changes; set to 0 if you # incremented CURRENT # # A: increment if any interfaces have been added; set to 0 if any # interfaces have been removed. removal has precedence over adding, # so set to 0 if both happened. XC_CURRENT=4 XC_REVISION=0 XC_AGE=0 XC_LT_VERSION="${XC_CURRENT}:${XC_REVISION}:${XC_AGE}" AC_SUBST(XC_LT_VERSION) # Split VERSION into XC_VERSION_MAJOR and XC_VERSION_MINOR # Follows AX_SPLIT_VERSION macro from AC-Archive # Rhys Ulerich AC_PROG_SED XC_MAJOR_VERSION=`echo "$VERSION" | $SED 's/\([[^.]][[^.]]*\).*/\1/'` XC_MINOR_VERSION=`echo "$VERSION" | $SED 's/[[^.]][[^.]]*.\([[^.]][[^.]]*\).*/\1/'` XC_MICRO_VERSION=`echo "$VERSION" | $SED 's/[[^.]][[^.]]*.[[^.]][[^.]]*.\(.*\)/\1/'` AC_SUBST(XC_MAJOR_VERSION) AC_SUBST(XC_MINOR_VERSION) AC_SUBST(XC_MICRO_VERSION) # Installation prefix by default AC_PREFIX_DEFAULT([/opt/etsf]) AC_DISABLE_SHARED LT_PREREQ([2.2]) LT_INIT # Checks for programs. AC_PROG_CC AC_LANG_PREPROC AM_PROG_CC_C_O AC_C_INLINE # Checks for header files. AC_HEADER_STDC AC_FUNC_ALLOCA # Checks for typedefs, structures, and compiler characteristics. AC_CHECK_SIZEOF(void*) # Check for presence of some C99 libm functions AC_CHECK_LIB([m],[sqrtf],[AC_DEFINE([HAVE_SQRTF],[1],[libm includes sqrtf])]) AC_CHECK_LIB([m],[cbrt],[AC_DEFINE([HAVE_CBRT],[1],[libm includes cbrt])]) AC_CHECK_LIB([m],[cbrtf],[AC_DEFINE([HAVE_CBRTF],[1],[libm includes cbrtf])]) AC_CHECK_LIB([m],[feenableexcept],[AC_DEFINE([HAVE_FEENABLEEXCEPT],[1],[libm includes feenableexcept])]) dnl build/install fortran bits unless --disable-fortran is used AC_ARG_ENABLE([fortran], AS_HELP_STRING([--disable-fortran], [don't build/install fortran components]), [ac_cv_build_fortran=$enableval], [ac_cv_build_fortran=yes]) AM_CONDITIONAL([ENABLE_FORTRAN], [test $ac_cv_build_fortran = yes]) if test $ac_cv_build_fortran = yes; then HAVE_FORTRAN=1 AC_DEFINE(HAVE_FORTRAN, [1], [Defined if libxc is compiled with fortran support]) dnl try to find out what is the default FORTRAN 90 compiler acx_save_fcflags="${FCFLAGS}" AC_PROG_FC([], [Fortran 90]) if test x"$FC" = x; then AC_MSG_ERROR([could not find Fortran 90 compiler]) fi AC_LANG_PUSH(Fortran) AC_FC_SRCEXT(f90) FCFLAGS="${acx_save_fcflags}" dnl Fortran default flags ACX_FCFLAGS dnl libxc needs the preprocessor. The result goes to FCCPP ACX_FCCPP dnl how Fortran mangles function names AC_FC_WRAPPERS dnl check whether we have or not a compiler that allows for very long lines... ACX_LONG_FORTRAN_LINES dnl check whether the Fortran 90 compiler accepts line markers cast by the preprocessor. ACX_F90_ACCEPTS_LINE_NUMBERS AX_F90_MODULE_EXTENSION dnl Need to know the size of a Fortran integer ACX_FC_INTEGER_SIZE ACX_CC_FORTRAN_INT dnl check whether the Fortran compiler supports Fortran 2003 iso_c_binding ACX_FC_ISO_C_BINDING([ac_cv_build_fortran03=yes], [ac_cv_build_fortran03=no, AC_MSG_WARN([Could not find Fortran 2003 iso_c_binding. Fortran 2003 interface will not be compiled.])]) AC_LANG_POP([Fortran]) else HAVE_FORTRAN=0 fi AC_SUBST(ax_cv_f90_modext) AM_CONDITIONAL(F90_MOD_UPPERCASE, [test x$ax_f90_mod_uppercase = xyes]) AM_CONDITIONAL(COMPILE_FORTRAN, test x${HAVE_FORTRAN} = x1) AM_CONDITIONAL([COMPILE_FORTRAN03], [test x$ac_cv_build_fortran03 = xyes]) dnl should I compile libxc in single precision? AC_ARG_ENABLE([single], AS_HELP_STRING([--enable-single], [compile libxc in single precision]), [ac_cv_single_prec=$enableval], [ac_cv_single_prec=no]) AM_CONDITIONAL(COMPILE_SINGLE, test $ac_cv_single_prec = yes) AC_CONFIG_FILES([Makefile xc_version.h src/Makefile testsuite/Makefile build/Makefile build/libxc.pc build/libxc.spec ]) AC_OUTPUT libxc-3.0.0/INSTALL0000664000175000017500000003661012706113517010600 00000000000000Installation Instructions ************************* Copyright (C) 1994-1996, 1999-2002, 2004-2013 Free Software Foundation, Inc. Copying and distribution of this file, with or without modification, are permitted in any medium without royalty provided the copyright notice and this notice are preserved. This file is offered as-is, without warranty of any kind. Basic Installation ================== Briefly, the shell command `./configure && make && make install' should configure, build, and install this package. The following more-detailed instructions are generic; see the `README' file for instructions specific to this package. Some packages provide this `INSTALL' file but do not implement all of the features documented below. The lack of an optional feature in a given package is not necessarily a bug. More recommendations for GNU packages can be found in *note Makefile Conventions: (standards)Makefile Conventions. The `configure' shell script attempts to guess correct values for various system-dependent variables used during compilation. 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Wp eJ};4a:Z%[Ls9"Rp!! $.iIbJs!ўrKXEj/RkXU%!A k21qe˸B7$Tьe ۽Bn?eذV&FUwFL Fӗ fٹPVFVȵ1 6%Mءd $workdir/$refname.pol_ref bunzip2 -c $srcdir/regression/$refname.unpol.bz2 > $workdir/$refname.unpol_ref $EXEC $builddir/xc-regression $func $srcdir/input/$system $workdir/$refname.pol $workdir/$refname.unpol > /dev/null # Spin-restricted res=$($builddir/xc-error $workdir/$refname.unpol $workdir/$refname.unpol_ref) if [ "x$res" = "x1" ]; then echo -ne "${GREEN} OK " else echo -ne "${RED} FAIL " let fail++ fi # Spin-unrestricted res=$($builddir/xc-error $workdir/$refname.pol $workdir/$refname.pol_ref) if [ "x$res" = "x1" ]; then echo -e " ${GREEN}OK" else echo -e " ${RED}FAIL" let fail++ fi done echo -e "${NC}" exit $fail libxc-3.0.0/testsuite/xc-error.c0000664000175000017500000001227012706113517013501 00000000000000/* Copyright (C) 2014 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include #include "xc_config.h" /* Buffer size */ #define BUFSIZE 4096 /* Max amount of columns in data */ #define MAXCOL 100 /* Legend entry length */ #define LEGLEN 20 #define error_exit() fclose(in); \ fclose(ref); \ exit(1); #define in_line() cp=fgets(buf,BUFSIZE,in); \ if(cp!=buf) { \ fprintf(stderr,"Error reading line from input file.\n"); \ error_exit(); \ } #define ref_line() cp=fgets(buf,BUFSIZE,ref); \ if(cp!=buf) { \ fprintf(stderr,"Error reading line from reference file.\n"); \ error_exit(); \ } FLOAT maxabs(FLOAT x, FLOAT y) { return ABS(x)>ABS(y) ? ABS(x) : ABS(y); } FLOAT error(FLOAT x, FLOAT y) { return ABS(x-y)/(1.0+maxabs(x,y)); } int main(int argc, char **argv) { /* Input file and reference */ FILE *in; FILE *ref; /* Functional IDs */ int fidin, fidref; /* Sizes of input and reference */ int nin, nref; /* Amount of columns read in */ int cin, cref; /* Input buffer */ char buf[BUFSIZE]; char *cp; int cur, nread; /* Loop indices */ int i, j; /* Input and reference data */ FLOAT din[MAXCOL], dref[MAXCOL]; /* Column legends */ char legin[MAXCOL][LEGLEN], legref[MAXCOL][LEGLEN]; /* Maximum difference between input and output */ FLOAT maxdiff[MAXCOL]; if(argc!=3 && argc!=4) { printf("Usage: %s file reference (verbose)\n",argv[0]); return 1; } /* Open files */ in=fopen(argv[1],"r"); if(!in) { fprintf(stderr,"Error opening input file.\n"); exit(1); } ref=fopen(argv[2],"r"); if(!ref) { fprintf(stderr,"Error opening reference file.\n"); exit(1); } /* Read first line: functional id and file length */ in_line(); if(sscanf(buf,"%i %i",&fidin,&nin)!=2) { fprintf(stderr,"Error reading func_id and file size from input file.\n"); error_exit(); } ref_line(); if(sscanf(buf,"%i %i",&fidref,&nref)!=2) { fprintf(stderr,"Error reading func_id and file size from input file.\n"); error_exit(); } if(fidin!=fidref) { fprintf(stderr,"Functional ids %i and %i don't match!\n",fidin,fidref); error_exit(); } if(nin!=nref) { fprintf(stderr,"Sizes of files %i and %i don't match!\n",nin,nref); error_exit(); } /* Read in legends */ in_line(); cin=0; cur=0; while(sscanf(buf+cur,"%s%n",legin[cin],&nread)==1) { cin++; cur+=nread; if(cin==MAXCOL) { fprintf(stderr,"Array overflow. Increase MAXCOL.\n"); error_exit(); } } ref_line(); cref=0; cur=0; while(sscanf(buf+cur,"%s%n",legref[cref],&nread)==1) { cref++; cur+=nread; if(cref==MAXCOL) { fprintf(stderr,"Array overflow. Increase MAXCOL.\n"); error_exit(); } } /* Compare legends */ if(cin != cref) { fprintf(stderr,"Amount if columns doesn't match: input %i, reference %i.\n",cin,cref); error_exit(); } for(i=0;i maxdiff[j]) maxdiff[j]=error(din[j],dref[j]); } fclose(in); fclose(ref); if(argc==4 && atoi(argv[3])) { /* Verbose operation */ for(i=0;imax) max=maxdiff[j]; printf("%i\n",max<=tol); } return 0; } libxc-3.0.0/testsuite/Makefile.am0000664000175000017500000000344212706113517013631 00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA ## 02110-1301, USA. ## ## $Id: Makefile.am 12319 2016-04-20 00:28:01Z dstrubbe $ noinst_PROGRAMS = xc-get_data xc-consistency xc-regression xc-error dist_noinst_SCRIPTS = xc-run_testsuite xc-reference.pl TESTS = xc-run_testsuite TESTS_ENVIRONMENT = buildir=$(top_builddir)/testsuite xc_get_data_SOURCES = xc-get_data.c xc_get_data_LDADD = -L../src/ -lxc -lm xc_get_data_CPPFLAGS = -I$(srcdir)/../src/ -I$(top_builddir)/src xc_consistency_SOURCES = xc-consistency.c xc_consistency_LDADD = -L../src/ -lxc -lm xc_consistency_CPPFLAGS = -I$(srcdir)/../src/ -I$(top_builddir)/src xc_regression_SOURCES = xc-regression.c xc_regression_LDADD = -L../src/ -lxc -lm xc_regression_CPPFLAGS = -I$(srcdir)/../src/ -I$(top_builddir)/src xc_error_SOURCES = xc-error.c xc_error_LDADD = -lm xc_error_CPPFLAGS = -I$(srcdir)/../src/ -I$(top_builddir)/src dist_noinst_DATA = $(srcdir)/df_repo/*.data $(srcdir)/regression/*.pol.bz2 $(srcdir)/regression/*.unpol.bz2 $(srcdir)/input/* CLEANFILES = *~ *.bak libxc-3.0.0/testsuite/df_repo/0000775000175000017500000000000012706114750013270 500000000000000libxc-3.0.0/testsuite/df_repo/gga_xc_b97.data0000664000175000017500000004671512706113517015771 00000000000000 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.321430689469E+01 vrhoa = -0.124990362109E+01 vrhob = -0.124990362109E+01 vsigmaaa = -0.870701549744E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.870701549744E-02 v2rhoa2 = -0.220710593157E+00 v2rhoab = -0.172728400525E-01 v2rhob2 = -0.220710593157E+00 v2rhoasigmaaa = 0.788320330617E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.251895880969E-04 v2rhobsigmaaa = -0.251895880969E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.788320330617E-02 v2sigmaaa2 = 0.154011690757E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.808256334986E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.154011690757E-02 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.323995838121E+01 vrhoa = -0.124110321291E+01 vrhob = -0.124110321291E+01 vsigmaaa = -0.651456037645E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.651456037645E-02 v2rhoa2 = -0.228031755427E+00 v2rhoab = -0.171707807877E-01 v2rhob2 = -0.228031755427E+00 v2rhoasigmaaa = 0.301664203956E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.264287147110E-04 v2rhobsigmaaa = -0.264287147110E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.301664203956E-02 v2sigmaaa2 = 0.107094175324E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.797160685607E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.107094175324E-02 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.285716487370E+01 vrhoa = -0.120729800275E+01 vrhob = -0.120729800275E+01 vsigmaaa = -0.753306490942E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.753306490942E-03 v2rhoa2 = -0.297497575701E+00 v2rhoab = -0.156104205574E-01 v2rhob2 = -0.297497575701E+00 v2rhoasigmaaa = 0.991152719927E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.633489362381E-04 v2rhobsigmaaa = -0.633489362381E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.991152719927E-03 v2sigmaaa2 = -0.584317187982E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.914369190666E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.584317187982E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.731797277815E-01 vrhoa = -0.453550856665E+00 vrhob = -0.453550856665E+00 vsigmaaa = -0.358396766141E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.358396766141E-01 v2rhoa2 = -0.245094535837E+01 v2rhoab = -0.316936204566E+00 v2rhob2 = -0.245094535837E+01 v2rhoasigmaaa = 0.484559490595E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.225599528319E-01 v2rhobsigmaaa = -0.225599528319E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.484559490595E+00 v2sigmaaa2 = -0.117659907502E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.305620587231E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.117659907502E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.332835386118E+05 vrhoa = -0.123049859719E+02 vrhob = -0.123049859719E+02 vsigmaaa = -0.215481650006E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.215481650006E-06 v2rhoa2 = -0.223901688884E-02 v2rhoab = -0.263095280890E-04 v2rhob2 = -0.223901688884E-02 v2rhoasigmaaa = 0.178983422702E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.374499143899E-12 v2rhobsigmaaa = -0.374499143899E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.178983422702E-09 v2sigmaaa2 = 0.219264126357E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.113108131940E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.219264126357E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.332835423178E+05 vrhoa = -0.123049844359E+02 vrhob = -0.123049844359E+02 vsigmaaa = -0.215479763498E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.215479763498E-06 v2rhoa2 = -0.223901903070E-02 v2rhoab = -0.263095207843E-04 v2rhob2 = -0.223901903070E-02 v2rhoasigmaaa = 0.178978953277E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.374500008389E-12 v2rhobsigmaaa = -0.374500008389E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.178978953277E-09 v2sigmaaa2 = 0.219260544343E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.113108064009E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.219260544343E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.293237558821E+05 vrhoa = -0.115866066562E+02 vrhob = -0.115866066562E+02 vsigmaaa = -0.973795876085E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.973795876085E-07 v2rhoa2 = -0.289046541209E-02 v2rhoab = -0.237995402019E-04 v2rhob2 = -0.289046541209E-02 v2rhoasigmaaa = 0.865822971230E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.931184800769E-12 v2rhobsigmaaa = -0.931184800769E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.865822971230E-10 v2sigmaaa2 = -0.103836941586E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.131552533112E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.103836941586E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.284097615296E+00 vrhoa = -0.700983991533E+00 vrhob = -0.700983991533E+00 vsigmaaa = -0.563526841179E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.563526841179E-02 v2rhoa2 = -0.846687917786E+00 v2rhoab = -0.802144866266E-01 v2rhob2 = -0.846687917786E+00 v2rhoasigmaaa = 0.376804719959E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.538909275985E-02 v2rhobsigmaaa = -0.538909275985E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.376804719959E-01 v2sigmaaa2 = -0.448405677496E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.159661238808E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.448405677496E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.300975525154E+07 vrhoa = -0.378300157084E+02 vrhob = -0.378300157084E+02 vsigmaaa = -0.151726414388E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.151726414388E-08 v2rhoa2 = -0.236288227431E-03 v2rhoab = -0.106228461403E-05 v2rhob2 = -0.236288227431E-03 v2rhoasigmaaa = 0.411919803939E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.550625910799E-16 v2rhobsigmaaa = -0.550625910799E-16 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.411919803939E-13 v2sigmaaa2 = 0.116188680642E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.598723607257E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.116188680642E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.263425773888E+07 vrhoa = -0.354875450688E+02 vrhob = -0.354875450688E+02 vsigmaaa = -0.111676536955E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.111676536955E-08 v2rhoa2 = -0.303836246875E-03 v2rhoab = -0.966392039643E-06 v2rhob2 = -0.303836246875E-03 v2rhoasigmaaa = 0.331495319063E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.137766402652E-15 v2rhobsigmaaa = -0.137766402652E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.331495319063E-13 v2sigmaaa2 = -0.985234465619E-24 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.715781038233E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.985234465619E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.140649719651E+00 vrhoa = -0.569841941897E+00 vrhob = -0.569841941897E+00 vsigmaaa = -0.163195197392E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.163195197392E-01 v2rhoa2 = -0.173636618314E+01 v2rhoab = -0.113004330110E+00 v2rhob2 = -0.173636618314E+01 v2rhoasigmaaa = 0.263056373110E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.221447008028E-01 v2rhobsigmaaa = -0.221447008028E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.263056373110E+00 v2sigmaaa2 = -0.476397779650E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.984204171236E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.476397779650E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.402839804520E+01 vrhoa = -0.153291509273E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.284931942724E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.145437004913E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.726834100420E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.403768046967E+01 vrhoa = -0.152914574281E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.261516044966E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.147819054254E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.652160013784E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.342590305416E+01 vrhoa = -0.146203256921E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.307160772065E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.189388799711E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.278805716216E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.211896681798E-01 vrhoa = -0.320646347372E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.766505340463E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.449066756869E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.233114593891E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.598383795793E+03 vrhoa = -0.405111231432E+01 vrhob = -0.402217795062E+01 vsigmaaa = -0.519408363171E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.528209092215E-05 v2rhoa2 = -0.290954595434E-01 v2rhoab = -0.380508082465E-03 v2rhob2 = -0.295345106808E-01 v2rhoasigmaaa = 0.857627443410E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.155021847000E-08 v2rhobsigmaaa = -0.160039379800E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.870944943023E-07 v2sigmaaa2 = -0.212433822467E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.162038918346E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.141280901637E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.225313353525E+03 vrhoa = -0.312184678677E+01 vrhob = -0.306823565376E+01 vsigmaaa = -0.137714367604E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.142288336047E-04 v2rhoa2 = -0.493050932822E-01 v2rhoab = -0.961485362078E-03 v2rhob2 = -0.506606337690E-01 v2rhoasigmaaa = 0.447407968434E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.708802700161E-08 v2rhobsigmaaa = -0.802848142784E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.452774526535E-06 v2sigmaaa2 = 0.151474989091E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.285749516887E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.530257026506E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.102854122496E+00 vrhoa = -0.524920278220E+00 vrhob = -0.459928017285E+00 vsigmaaa = -0.197671636236E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.271960701649E-01 v2rhoa2 = -0.205159366344E+01 v2rhoab = -0.428394271613E+00 v2rhob2 = -0.430400048678E+00 v2rhoasigmaaa = 0.320330843920E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.296964622206E-01 v2rhobsigmaaa = -0.180434156695E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.566697954138E-01 v2sigmaaa2 = -0.503937704775E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.500657094681E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.567873412468E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.377028900611E-01 vrhoa = -0.459721095058E+00 vrhob = -0.363471535561E+00 vsigmaaa = -0.858770626506E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.141504900960E+00 v2rhoa2 = -0.106373335597E+01 v2rhoab = -0.394159162322E+00 v2rhob2 = -0.425467000779E+01 v2rhoasigmaaa = -0.461428675616E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.529383304736E-01 v2rhobsigmaaa = -0.338975312799E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.640531222013E+01 v2sigmaaa2 = 0.438209398775E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.119612148192E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.318814224157E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.285421835533E+03 vrhoa = -0.375516560564E+01 vrhob = -0.373252558776E+01 vsigmaaa = -0.129840896754E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.128826913662E-04 v2rhoa2 = -0.232002594596E-01 v2rhoab = -0.724983291844E-03 v2rhob2 = -0.235344906929E-01 v2rhoasigmaaa = -0.110929317299E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.575398453952E-08 v2rhobsigmaaa = -0.571720833008E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.102852538318E-06 v2sigmaaa2 = 0.806407819389E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.448267849597E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.781487001772E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.216284652854E+03 vrhoa = -0.349453071271E+01 vrhob = -0.349461205919E+01 vsigmaaa = -0.132273736704E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.132828425352E-04 v2rhoa2 = -0.280084397563E-01 v2rhoab = -0.852329072583E-03 v2rhob2 = -0.279607453210E-01 v2rhoasigmaaa = 0.737162778491E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.111504551330E-07 v2rhobsigmaaa = -0.110811629133E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.667321885673E-07 v2sigmaaa2 = 0.555271660744E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.103938329669E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.574999449949E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.969805650982E-01 vrhoa = -0.517150345035E+00 vrhob = -0.470746737631E+00 vsigmaaa = -0.224168143525E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.306624174887E-01 v2rhoa2 = -0.212363725480E+01 v2rhoab = -0.232311042708E+00 v2rhob2 = -0.200682550776E+01 v2rhoasigmaaa = 0.383207068086E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.792395686035E-02 v2rhobsigmaaa = -0.325893565531E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.264682090736E+00 v2sigmaaa2 = -0.656812249261E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.158859789537E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.217608483621E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.226000175814E-01 vrhoa = -0.404256618050E+00 vrhob = -0.325995106885E+00 vsigmaaa = -0.298372909564E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.160842228273E+00 v2rhoa2 = -0.318127613064E+01 v2rhoab = -0.713328558287E+00 v2rhob2 = -0.194399923084E+01 v2rhoasigmaaa = 0.356388978478E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.249625325380E+00 v2rhobsigmaaa = -0.651103824015E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.656167329362E-01 v2sigmaaa2 = -0.126850474272E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.224888382282E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.144766733026E+02 libxc-3.0.0/testsuite/df_repo/gga_c_pw91.data0000664000175000017500000004705312706113517015774 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.277344423214E+00 vrhoa = -0.902549628505E-01 vrhob = -0.902549628505E-01 vsigmaaa = 0.973880560793E-03 vsigmaab = 0.194776112159E-02 vsigmabb = 0.973880560793E-03 v2rhoa2 = 0.129726626281E-01 v2rhoab = -0.182704041173E-01 v2rhob2 = 0.129726626281E-01 v2rhoasigmaaa = -0.381075641669E-03 v2rhoasigmaab = -0.762151283338E-03 v2rhoasigmabb = -0.381075641669E-03 v2rhobsigmaaa = -0.381075641669E-03 v2rhobsigmaab = -0.762151283338E-03 v2rhobsigmabb = -0.381075641669E-03 v2sigmaaa2 = -0.372455307820E-04 v2sigmaaaab = -0.744910615639E-04 v2sigmaaabb = -0.372455307820E-04 v2sigmaab2 = -0.148982123128E-03 v2sigmaabbb = -0.744910615639E-04 v2sigmabb2 = -0.372455307820E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.271390707917E+00 vrhoa = -0.922007758201E-01 vrhob = -0.922007758201E-01 vsigmaaa = 0.799975378309E-03 vsigmaab = 0.159995075662E-02 vsigmabb = 0.799975378309E-03 v2rhoa2 = 0.139081741919E-01 v2rhoab = -0.171188952520E-01 v2rhob2 = 0.139081741919E-01 v2rhoasigmaaa = -0.228201504472E-03 v2rhoasigmaab = -0.456403008945E-03 v2rhoasigmabb = -0.228201504472E-03 v2rhobsigmaaa = -0.228201504472E-03 v2rhobsigmaab = -0.456403008945E-03 v2rhobsigmabb = -0.228201504472E-03 v2sigmaaa2 = -0.169041710688E-04 v2sigmaaaab = -0.338083421376E-04 v2sigmaaabb = -0.169041710688E-04 v2sigmaab2 = -0.676166842752E-04 v2sigmaabbb = -0.338083421376E-04 v2sigmabb2 = -0.169041710688E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.162732206486E+00 vrhoa = -0.100173083518E+00 vrhob = -0.100173083518E+00 vsigmaaa = 0.333461786516E-03 vsigmaab = 0.666923573033E-03 vsigmabb = 0.333461786516E-03 v2rhoa2 = 0.777007069028E-02 v2rhoab = -0.203064959581E-01 v2rhob2 = 0.777007069028E-02 v2rhoasigmaaa = 0.283860923411E-04 v2rhoasigmaab = 0.567721846822E-04 v2rhoasigmabb = 0.283860923411E-04 v2rhobsigmaaa = 0.283860923411E-04 v2rhobsigmaab = 0.567721846822E-04 v2rhobsigmabb = 0.283860923411E-04 v2sigmaaa2 = -0.156828317366E-05 v2sigmaaaab = -0.313656634732E-05 v2sigmaaabb = -0.156828317366E-05 v2sigmaab2 = -0.627313269464E-05 v2sigmaabbb = -0.313656634732E-05 v2sigmabb2 = -0.156828317366E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.395121494518E-02 vrhoa = -0.657432879667E-01 vrhob = -0.657432879667E-01 vsigmaaa = 0.796497509469E-02 vsigmaab = 0.159299501894E-01 vsigmabb = 0.796497509469E-02 v2rhoa2 = -0.202034475850E+00 v2rhoab = -0.457757341212E+00 v2rhob2 = -0.202034475850E+00 v2rhoasigmaaa = 0.575363016683E-01 v2rhoasigmaab = 0.115072603337E+00 v2rhoasigmabb = 0.575363016683E-01 v2rhobsigmaaa = 0.575363016683E-01 v2rhobsigmaab = 0.115072603337E+00 v2rhobsigmabb = 0.575363016683E-01 v2sigmaaa2 = -0.245078603329E-01 v2sigmaaaab = -0.490157206657E-01 v2sigmaaabb = -0.245078603329E-01 v2sigmaab2 = -0.980314413314E-01 v2sigmaabbb = -0.490157206657E-01 v2sigmabb2 = -0.245078603329E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.531561314188E+03 vrhoa = -0.157671673276E+00 vrhob = -0.157671673276E+00 vsigmaaa = 0.901476672206E-07 vsigmaab = 0.180295334441E-06 vsigmabb = 0.901476672206E-07 v2rhoa2 = 0.222159132794E-04 v2rhoab = -0.278289909468E-04 v2rhob2 = 0.222159132794E-04 v2rhoasigmaaa = -0.334157735379E-10 v2rhoasigmaab = -0.668315470758E-10 v2rhoasigmabb = -0.334157735379E-10 v2rhobsigmaaa = -0.334157735379E-10 v2rhobsigmaab = -0.668315470758E-10 v2rhobsigmabb = -0.334157735379E-10 v2sigmaaa2 = -0.891425333515E-16 v2sigmaaaab = -0.178285066703E-15 v2sigmaaabb = -0.891425333515E-16 v2sigmaab2 = -0.356570133406E-15 v2sigmaabbb = -0.178285066703E-15 v2sigmabb2 = -0.891425333515E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.531558213359E+03 vrhoa = -0.157672822650E+00 vrhob = -0.157672822650E+00 vsigmaaa = 0.901446009986E-07 vsigmaab = 0.180289201997E-06 vsigmabb = 0.901446009986E-07 v2rhoa2 = 0.222166054165E-04 v2rhoab = -0.278281924696E-04 v2rhob2 = 0.222166054165E-04 v2rhoasigmaaa = -0.334125757620E-10 v2rhoasigmaab = -0.668251515239E-10 v2rhoasigmabb = -0.334125757620E-10 v2rhobsigmaaa = -0.334125757620E-10 v2rhobsigmaab = -0.668251515239E-10 v2rhobsigmabb = -0.334125757620E-10 v2sigmaaa2 = -0.891375928080E-16 v2sigmaaaab = -0.178275185616E-15 v2sigmaaabb = -0.891375928080E-16 v2sigmaab2 = -0.356550371232E-15 v2sigmaabbb = -0.178275185616E-15 v2sigmabb2 = -0.891375928080E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.241006114605E+03 vrhoa = -0.139542676620E+00 vrhob = -0.139542676620E+00 vsigmaaa = 0.502786520924E-08 vsigmaab = 0.100557304185E-07 vsigmabb = 0.502786520924E-08 v2rhoa2 = -0.192326293278E-05 v2rhoab = -0.346455045398E-04 v2rhob2 = -0.192326293278E-05 v2rhoasigmaaa = 0.139737398346E-11 v2rhoasigmaab = 0.279474796692E-11 v2rhoasigmabb = 0.139737398346E-11 v2rhobsigmaaa = 0.139737398346E-11 v2rhobsigmaab = 0.279474796692E-11 v2rhobsigmabb = 0.139737398346E-11 v2sigmaaa2 = -0.323165021063E-18 v2sigmaaaab = -0.646330042125E-18 v2sigmaaabb = -0.323165021063E-18 v2sigmaab2 = -0.129266008425E-17 v2sigmaabbb = -0.646330042125E-18 v2sigmabb2 = -0.323165021063E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.261508836674E-01 vrhoa = -0.850380343594E-01 vrhob = -0.850380343594E-01 vsigmaaa = 0.532761830491E-02 vsigmaab = 0.106552366098E-01 vsigmabb = 0.532761830491E-02 v2rhoa2 = 0.676821789787E-01 v2rhoab = -0.810397979031E-01 v2rhob2 = 0.676821789787E-01 v2rhoasigmaaa = -0.195075654625E-02 v2rhoasigmaab = -0.390151309250E-02 v2rhoasigmabb = -0.195075654625E-02 v2rhobsigmaaa = -0.195075654625E-02 v2rhobsigmaab = -0.390151309250E-02 v2rhobsigmabb = -0.195075654625E-02 v2sigmaaa2 = -0.231629271760E-02 v2sigmaaaab = -0.463258543520E-02 v2sigmaaabb = -0.231629271760E-02 v2sigmaab2 = -0.926517087040E-02 v2sigmaabbb = -0.463258543520E-02 v2sigmabb2 = -0.231629271760E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.192841197359E+05 vrhoa = -0.192145308961E+00 vrhob = -0.192145308961E+00 vsigmaaa = 0.988605615947E-09 vsigmaab = 0.197721123189E-08 vsigmabb = 0.988605615947E-09 v2rhoa2 = 0.930082983575E-06 v2rhoab = -0.112363497767E-05 v2rhob2 = 0.930082983575E-06 v2rhoasigmaaa = -0.124407912518E-13 v2rhoasigmaab = -0.248815825037E-13 v2rhoasigmabb = -0.124407912518E-13 v2rhobsigmaaa = -0.124407912518E-13 v2rhobsigmaab = -0.248815825037E-13 v2rhobsigmabb = -0.124407912518E-13 v2sigmaaa2 = -0.301785816720E-21 v2sigmaaaab = -0.603571633439E-21 v2sigmaaabb = -0.301785816720E-21 v2sigmaab2 = -0.120714326688E-20 v2sigmaabbb = -0.603571633439E-21 v2sigmabb2 = -0.301785816720E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.787195454507E+04 vrhoa = -0.150389301122E+00 vrhob = -0.150389301122E+00 vsigmaaa = 0.196050117191E-10 vsigmaab = 0.392100234383E-10 vsigmabb = 0.196050117191E-10 v2rhoa2 = -0.111565513161E-06 v2rhoab = -0.126728935652E-05 v2rhob2 = -0.111565513161E-06 v2rhoasigmaaa = 0.201213149017E-15 v2rhoasigmaab = 0.402426298035E-15 v2rhoasigmabb = 0.201213149017E-15 v2rhobsigmaaa = 0.201213149017E-15 v2rhobsigmaab = 0.402426298035E-15 v2rhobsigmabb = 0.201213149017E-15 v2sigmaaa2 = -0.166334791796E-24 v2sigmaaaab = -0.332669583592E-24 v2sigmaaabb = -0.166334791796E-24 v2sigmaab2 = -0.665339167185E-24 v2sigmaabbb = -0.332669583592E-24 v2sigmabb2 = -0.166334791796E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.108821457516E-01 vrhoa = -0.791955558902E-01 vrhob = -0.791955558902E-01 vsigmaaa = 0.710572162850E-02 vsigmaab = 0.142114432570E-01 vsigmabb = 0.710572162850E-02 v2rhoa2 = 0.253769163609E-01 v2rhoab = -0.183037140984E+00 v2rhob2 = 0.253769163609E-01 v2rhoasigmaaa = 0.965999714364E-02 v2rhoasigmaab = 0.193199942873E-01 v2rhoasigmabb = 0.965999714364E-02 v2rhobsigmaaa = 0.965999714364E-02 v2rhobsigmaab = 0.193199942873E-01 v2rhobsigmabb = 0.965999714364E-02 v2sigmaaa2 = -0.813375887491E-02 v2sigmaaaab = -0.162675177498E-01 v2sigmaaabb = -0.813375887491E-02 v2sigmaab2 = -0.325350354996E-01 v2sigmaabbb = -0.162675177498E-01 v2sigmabb2 = -0.813375887491E-02 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149928973101E+00 vrhoa = -0.472554998259E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.743726718647E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130588545113E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.222014011291E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.147519972501E+00 vrhoa = -0.480913103300E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.675729187591E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.829116659026E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.179677466496E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.659226012199E-01 vrhoa = -0.486953252341E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.144302755913E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.711870564589E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.629087409192E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.172759428017E-03 vrhoa = -0.137874762962E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.494345568222E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.683493680484E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.207774437982E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.640006961124E+01 vrhoa = -0.999866513511E-01 vrhob = -0.100372571062E+00 vsigmaaa = 0.184826494395E-06 vsigmaab = 0.369652988790E-06 vsigmabb = 0.184826494395E-06 v2rhoa2 = -0.263846884982E-03 v2rhoab = -0.650432018513E-03 v2rhob2 = -0.265180694533E-03 v2rhoasigmaaa = 0.136557309627E-08 v2rhoasigmaab = 0.273114619254E-08 v2rhoasigmabb = 0.136557309627E-08 v2rhobsigmaaa = 0.137496927033E-08 v2rhobsigmaab = 0.274993854066E-08 v2rhobsigmabb = 0.137496927033E-08 v2sigmaaa2 = -0.100927632053E-13 v2sigmaaaab = -0.201855264106E-13 v2sigmaaabb = -0.100927632053E-13 v2sigmaab2 = -0.403710528212E-13 v2sigmaabbb = -0.201855264106E-13 v2sigmabb2 = -0.100927632053E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.258051271460E+01 vrhoa = -0.917654870253E-01 vrhob = -0.924958459953E-01 vsigmaaa = 0.504340587823E-06 vsigmaab = 0.100868117565E-05 vsigmabb = 0.504340587823E-06 v2rhoa2 = -0.673510067892E-03 v2rhoab = -0.140781632726E-02 v2rhob2 = -0.681437355666E-03 v2rhoasigmaaa = 0.880806595654E-08 v2rhoasigmaab = 0.176161319131E-07 v2rhoasigmabb = 0.880806595654E-08 v2rhobsigmaaa = 0.892599758143E-08 v2rhobsigmaab = 0.178519951629E-07 v2rhobsigmabb = 0.892599758143E-08 v2sigmaaa2 = -0.173276860156E-12 v2sigmaaaab = -0.346553720312E-12 v2sigmaaabb = -0.173276860156E-12 v2sigmaab2 = -0.693107440625E-12 v2sigmaabbb = -0.346553720312E-12 v2sigmabb2 = -0.173276860156E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.475398805591E-02 vrhoa = -0.614930812180E-01 vrhob = -0.682665101239E-01 vsigmaaa = 0.486210103008E-02 vsigmaab = 0.972420206015E-02 vsigmabb = 0.486210103008E-02 v2rhoa2 = -0.180150058142E+00 v2rhoab = -0.388435750226E+00 v2rhob2 = -0.208827666674E+00 v2rhoasigmaaa = 0.288797891283E-01 v2rhoasigmaab = 0.577595782566E-01 v2rhoasigmabb = 0.288797891283E-01 v2rhobsigmaaa = 0.338842245007E-01 v2rhobsigmaab = 0.677684490015E-01 v2rhobsigmabb = 0.338842245007E-01 v2sigmaaa2 = -0.755929074438E-02 v2sigmaaaab = -0.151185814888E-01 v2sigmaaabb = -0.755929074438E-02 v2sigmaab2 = -0.302371629775E-01 v2sigmaabbb = -0.151185814888E-01 v2sigmabb2 = -0.755929074438E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.450106022368E-02 vrhoa = -0.568426120793E-01 vrhob = -0.876498238182E-01 vsigmaaa = 0.531751834129E-01 vsigmaab = 0.106350366826E+00 vsigmabb = 0.531751834129E-01 v2rhoa2 = 0.192611490688E+00 v2rhoab = -0.331153469676E+00 v2rhob2 = 0.645433404561E+00 v2rhoasigmaaa = -0.308498888708E+00 v2rhoasigmaab = -0.616997777417E+00 v2rhoasigmabb = -0.308498888708E+00 v2rhobsigmaaa = -0.129198778272E+00 v2rhobsigmaab = -0.258397556545E+00 v2rhobsigmabb = -0.129198778272E+00 v2sigmaaa2 = -0.119074508391E+01 v2sigmaaaab = -0.238149016782E+01 v2sigmaaabb = -0.119074508391E+01 v2sigmaab2 = -0.476298033563E+01 v2sigmaabbb = -0.238149016782E+01 v2sigmabb2 = -0.119074508391E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.872911626818E+01 vrhoa = -0.132719827372E+00 vrhob = -0.133959465417E+00 vsigmaaa = 0.344083560595E-05 vsigmaab = 0.688167121190E-05 vsigmabb = 0.344083560595E-05 v2rhoa2 = 0.505964577930E-03 v2rhoab = -0.726078033783E-03 v2rhob2 = 0.521227370759E-03 v2rhoasigmaaa = 0.115106405575E-08 v2rhoasigmaab = 0.230212811151E-08 v2rhoasigmabb = 0.115106405575E-08 v2rhobsigmaaa = 0.151586408760E-08 v2rhobsigmaab = 0.303172817520E-08 v2rhobsigmabb = 0.151586408760E-08 v2sigmaaa2 = -0.463769328565E-11 v2sigmaaaab = -0.927538657130E-11 v2sigmaaabb = -0.463769328565E-11 v2sigmaab2 = -0.185507731426E-10 v2sigmaabbb = -0.927538657130E-11 v2sigmabb2 = -0.463769328565E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.638715240205E+01 vrhoa = -0.130151243760E+00 vrhob = -0.130151243760E+00 vsigmaaa = 0.356214344775E-05 vsigmaab = 0.712428689549E-05 vsigmabb = 0.356214344775E-05 v2rhoa2 = 0.429350078205E-03 v2rhoab = -0.992413954431E-03 v2rhob2 = 0.429350078205E-03 v2rhoasigmaaa = 0.140483701399E-07 v2rhoasigmaab = 0.280967402798E-07 v2rhoasigmabb = 0.140483701399E-07 v2rhobsigmaaa = 0.140483701399E-07 v2rhobsigmaab = 0.280967402798E-07 v2rhobsigmabb = 0.140483701399E-07 v2sigmaaa2 = -0.640783905442E-11 v2sigmaaaab = -0.128156781088E-10 v2sigmaaabb = -0.640783905442E-11 v2sigmaab2 = -0.256313562177E-10 v2sigmaabbb = -0.128156781088E-10 v2sigmabb2 = -0.640783905442E-11 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.566491852414E-02 vrhoa = -0.681082463225E-01 vrhob = -0.726308333024E-01 vsigmaaa = 0.680369403563E-02 vsigmaab = 0.136073880713E-01 vsigmabb = 0.680369403563E-02 v2rhoa2 = -0.109303945624E+00 v2rhoab = -0.339659817865E+00 v2rhob2 = -0.117365761801E+00 v2rhoasigmaaa = 0.302762854212E-01 v2rhoasigmaab = 0.605525708424E-01 v2rhoasigmabb = 0.302762854212E-01 v2rhobsigmaaa = 0.340221664665E-01 v2rhobsigmaab = 0.680443329331E-01 v2rhobsigmabb = 0.340221664665E-01 v2sigmaaa2 = -0.128174817765E-01 v2sigmaaaab = -0.256349635531E-01 v2sigmaaabb = -0.128174817765E-01 v2sigmaab2 = -0.512699271061E-01 v2sigmaabbb = -0.256349635531E-01 v2sigmabb2 = -0.128174817765E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.211597767436E-02 vrhoa = -0.596711649572E-01 vrhob = -0.769843756564E-01 vsigmaaa = 0.535412730241E-01 vsigmaab = 0.107082546048E+00 vsigmabb = 0.535412730241E-01 v2rhoa2 = 0.507933219381E-01 v2rhoab = -0.677294674321E+00 v2rhob2 = 0.167846055847E+00 v2rhoasigmaaa = 0.169155786052E+00 v2rhoasigmaab = 0.338311572103E+00 v2rhoasigmabb = 0.169155786052E+00 v2rhobsigmaaa = 0.435630247613E+00 v2rhobsigmaab = 0.871260495226E+00 v2rhobsigmabb = 0.435630247613E+00 v2sigmaaa2 = -0.215562112877E+01 v2sigmaaaab = -0.431124225755E+01 v2sigmaaabb = -0.215562112877E+01 v2sigmaab2 = -0.862248451509E+01 v2sigmaabbb = -0.431124225755E+01 v2sigmabb2 = -0.215562112877E+01 libxc-3.0.0/testsuite/df_repo/gga_x_b88.data0000664000175000017500000004705412706113517015623 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.207006537839E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.207006537839E-02 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.162358068893E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.162358068893E-02 v2sigmaaa2 = 0.253445241319E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.253445241319E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378289713911E+01 vrhoa = -0.147807268065E+01 vrhob = -0.147807268065E+01 vsigmaaa = -0.203114756676E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.203114756676E-02 v2rhoa2 = -0.293917869186E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293917869186E+00 v2rhoasigmaaa = 0.153738619102E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.153738619102E-02 v2sigmaaa2 = 0.208765215311E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.208765215311E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.334570325134E+01 vrhoa = -0.136817307919E+01 vrhob = -0.136817307919E+01 vsigmaaa = -0.185634599412E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.185634599412E-02 v2rhoa2 = -0.371678164240E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.371678164240E+00 v2rhoasigmaaa = 0.105687034683E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.105687034683E-02 v2sigmaaa2 = 0.926898408248E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.926898408248E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.851611545044E-01 vrhoa = -0.501899165865E+00 vrhob = -0.501899165865E+00 vsigmaaa = -0.543404155466E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.543404155466E-01 v2rhoa2 = -0.253321231850E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.253321231850E+01 v2rhoasigmaaa = 0.239754146866E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.239754146866E+00 v2sigmaaa2 = 0.221360010652E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.221360010652E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475322E+05 vrhoa = -0.150923879747E+02 vrhob = -0.150923879747E+02 vsigmaaa = -0.191816494659E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.191816494659E-06 v2rhoa2 = -0.279488666210E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666210E-02 v2rhoasigmaaa = 0.142086292324E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.142086292324E-09 v2sigmaaa2 = 0.201646090402E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.201646090402E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494508312E+05 vrhoa = -0.150923867529E+02 vrhob = -0.150923867529E+02 vsigmaaa = -0.191816321255E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.191816321255E-06 v2rhoa2 = -0.279488824600E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488824600E-02 v2rhoasigmaaa = 0.142085906983E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.142085906983E-09 v2sigmaaa2 = 0.201644008560E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.201644008560E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.362648637930E+05 vrhoa = -0.140333722784E+02 vrhob = -0.140333722784E+02 vsigmaaa = -0.174646643568E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.174646643568E-06 v2rhoa2 = -0.352244394438E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.352244394438E-02 v2rhoasigmaaa = 0.971067113036E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.971067113036E-10 v2sigmaaa2 = 0.785386351399E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.785386351399E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.321148637763E+00 vrhoa = -0.766539815464E+00 vrhob = -0.766539815464E+00 vsigmaaa = -0.198197408319E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.198197408319E-01 v2rhoa2 = -0.117949870779E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.117949870779E+01 v2rhoasigmaaa = 0.685130252745E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.685130252745E-01 v2sigmaaa2 = 0.115351801846E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.115351801846E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980183E+07 vrhoa = -0.466042742267E+02 vrhob = -0.466042742267E+02 vsigmaaa = -0.210967131116E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.210967131116E-08 v2rhoa2 = -0.293108643192E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643192E-03 v2rhoasigmaaa = 0.530734919752E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.530734919752E-13 v2sigmaaa2 = 0.268272614874E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.268272614874E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.328152696735E+07 vrhoa = -0.433514250199E+02 vrhob = -0.433514250199E+02 vsigmaaa = -0.194182330561E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.194182330561E-08 v2rhoa2 = -0.368694289315E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.368694289315E-03 v2rhoasigmaaa = 0.372175421272E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.372175421272E-13 v2sigmaaa2 = 0.108604300970E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.108604300970E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.161367392847E+00 vrhoa = -0.619947650806E+00 vrhob = -0.619947650806E+00 vsigmaaa = -0.341862053361E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.341862053361E-01 v2rhoa2 = -0.179936512300E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.179936512300E+01 v2rhoasigmaaa = 0.148255198864E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.148255198864E+00 v2sigmaaa2 = 0.547109233247E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.547109233247E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.790360507210E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.141061224494E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494752158228E+01 vrhoa = -0.188273473796E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.785719874797E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.180074584533E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.132207800833E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.419401965265E+01 vrhoa = -0.172996985225E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.753968712720E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.231847776994E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.631038474677E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.259998774808E-01 vrhoa = -0.428541964579E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.782798087404E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.312635380295E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.690680500539E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.740814331850E+03 vrhoa = -0.498247046111E+01 vrhob = -0.495532429311E+01 vsigmaaa = -0.678262141094E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.682517937334E-05 v2rhoa2 = -0.270432929879E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.272490060294E-01 v2rhoasigmaaa = 0.426066228043E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.425046982664E-07 v2sigmaaa2 = 0.424725929436E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.432961117719E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.277987329958E+03 vrhoa = -0.385951846654E+01 vrhob = -0.381309494319E+01 vsigmaaa = -0.172434478018E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173712338362E-04 v2rhoa2 = -0.441426807406E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.447245742260E-01 v2rhoasigmaaa = 0.201415922856E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.195961359539E-06 v2sigmaaa2 = 0.700742719647E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.718678968862E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.120208982576E+00 vrhoa = -0.583637510333E+00 vrhob = -0.501672871724E+00 vsigmaaa = -0.379227871606E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.367802205908E-01 v2rhoa2 = -0.199082326261E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.213690115573E+01 v2rhoasigmaaa = 0.160652968405E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.609908850345E-01 v2sigmaaa2 = 0.741970758035E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.737150455275E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.416730804241E-01 vrhoa = -0.522700471817E+00 vrhob = -0.360524872778E+00 vsigmaaa = -0.111846105258E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.249411314940E+00 v2rhoa2 = -0.245380935846E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.517371957290E+01 v2rhoasigmaaa = 0.156984506289E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.418857803825E+01 v2sigmaaa2 = 0.244026452179E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.211148438264E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.343037899309E+03 vrhoa = -0.451375531283E+01 vrhob = -0.448071957650E+01 vsigmaaa = -0.204625762085E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.209266539812E-04 v2rhoa2 = -0.327661718483E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.333090761894E-01 v2rhoasigmaaa = 0.455875527750E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.472402981076E-06 v2sigmaaa2 = 0.153056541719E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.162083837575E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.260133861611E+03 vrhoa = -0.416254426190E+01 vrhob = -0.416322526434E+01 vsigmaaa = -0.262815715798E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.263113502629E-04 v2rhoa2 = -0.391759770307E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.391492164486E-01 v2rhoasigmaaa = 0.680016391145E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.681990700893E-06 v2sigmaaa2 = 0.297024234619E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.298552512045E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112603177863E+00 vrhoa = -0.568498809942E+00 vrhob = -0.520860206545E+00 vsigmaaa = -0.423139064219E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.436372569148E-01 v2rhoa2 = -0.209994430549E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.229642938280E+01 v2rhoasigmaaa = 0.195292854203E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.150061257405E+00 v2sigmaaa2 = 0.103073123098E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.115652366462E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.253983617946E-01 vrhoa = -0.431645138108E+00 vrhob = -0.325991019475E+00 vsigmaaa = -0.175455092294E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.260075409570E+00 v2rhoa2 = -0.374315005133E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.566470285703E+01 v2rhoasigmaaa = 0.291762144791E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.301407606104E+01 v2sigmaaa2 = 0.765442610536E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.248245711494E+02 libxc-3.0.0/testsuite/df_repo/lda_c_vwn.data0000664000175000017500000004705312706113517016010 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.278978177367E+00 vrhoa = -0.907896301530E-01 vrhob = -0.907896301530E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129443214985E-01 v2rhoab = -0.182559901422E-01 v2rhob2 = 0.129443214985E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.278978177367E+00 vrhoa = -0.907896301530E-01 vrhob = -0.907896301530E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129443214985E-01 v2rhoab = -0.182559901422E-01 v2rhob2 = 0.129443214985E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.242883397986E+00 vrhoa = -0.896613951966E-01 vrhob = -0.896613951966E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.144649744464E-01 v2rhoab = -0.204638346911E-01 v2rhob2 = 0.144649744464E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.101483720780E-01 vrhoa = -0.653289336535E-01 vrhob = -0.653289336535E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.171179303519E+00 v2rhoab = -0.263237442473E+00 v2rhob2 = 0.171179303519E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.532741477023E+03 vrhoa = -0.157944671704E+00 vrhob = -0.157944671704E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.223669588268E-04 v2rhoab = -0.279504750065E-04 v2rhob2 = 0.223669588268E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.532741477023E+03 vrhoa = -0.157944671704E+00 vrhob = -0.157944671704E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.223669588268E-04 v2rhoab = -0.279504750065E-04 v2rhob2 = 0.223669588268E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.469795648279E+03 vrhoa = -0.156761418492E+00 vrhob = -0.156761418492E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.249624818738E-04 v2rhoab = -0.312385564000E-04 v2rhob2 = 0.249624818738E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.344300981310E-01 vrhoa = -0.743196778205E-01 vrhob = -0.743196778205E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.673517043262E-01 v2rhoab = -0.999958453856E-01 v2rhob2 = 0.673517043262E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.193016440590E+05 vrhoa = -0.192271893744E+00 vrhob = -0.192271893744E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.934975367062E-06 v2rhoab = -0.112791439004E-05 v2rhob2 = 0.934975367062E-06 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.170016041806E+05 vrhoa = -0.191043581788E+00 vrhob = -0.191043581788E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.104726097228E-05 v2rhoab = -0.126473945017E-05 v2rhob2 = 0.104726097228E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.185432270230E-01 vrhoa = -0.697024933328E-01 vrhob = -0.697024933328E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.108356325631E+00 v2rhoab = -0.163679368941E+00 v2rhob2 = 0.108356325631E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149673920800E+00 vrhoa = -0.471789714951E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130468710291E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149673920800E+00 vrhoa = -0.471789714951E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130468710291E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.126255646553E+00 vrhoa = -0.464766057364E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.151540949651E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.151940115037E-02 vrhoa = -0.297993118612E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.663179036789E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.191815088538E+02 vrhoa = -0.126816376070E+00 vrhob = -0.127719732599E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.386783435451E-03 v2rhoab = -0.511451913589E-03 v2rhob2 = 0.397050991054E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.851077910672E+01 vrhoa = -0.119099058995E+00 vrhob = -0.120906044904E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.756836181702E-03 v2rhoab = -0.102861281830E-02 v2rhob2 = 0.800136175083E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.132928938310E-01 vrhoa = -0.615913447654E-01 vrhob = -0.739125478228E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.963811005993E-01 v2rhoab = -0.210790984367E+00 v2rhob2 = 0.193655360428E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.551636081757E-02 vrhoa = -0.482590171567E-01 vrhob = -0.811494055217E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.864399166736E-01 v2rhoab = -0.417632287561E+00 v2rhob2 = 0.710228207528E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.111786110384E+02 vrhoa = -0.121711427226E+00 vrhob = -0.123144247973E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.605386382334E-03 v2rhoab = -0.814117737252E-03 v2rhob2 = 0.632128050135E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.887177858837E+01 vrhoa = -0.120365709995E+00 vrhob = -0.120365709995E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.751587360250E-03 v2rhoab = -0.992735036010E-03 v2rhob2 = 0.751587360250E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.130284832590E-01 vrhoa = -0.637104594188E-01 vrhob = -0.708674029459E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.114871866539E+00 v2rhoab = -0.215499991137E+00 v2rhob2 = 0.172160006882E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.360439923610E-02 vrhoa = -0.488659901421E-01 vrhob = -0.708954619404E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.164372114971E+00 v2rhoab = -0.574640089589E+00 v2rhob2 = 0.724506769540E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-3.0.0/testsuite/df_repo/gga_xc_hcth_407.data0000664000175000017500000004705312706113517016704 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.432911132609E+01 vrhoa = -0.168144444534E+01 vrhob = -0.168144444534E+01 vsigmaaa = 0.836834892002E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.836834892002E-02 v2rhoa2 = -0.308038826019E+00 v2rhoab = -0.107626565758E-01 v2rhob2 = -0.308038826019E+00 v2rhoasigmaaa = -0.739453940802E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.149152976105E-03 v2rhobsigmaaa = -0.149152976105E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.739453940802E-02 v2sigmaaa2 = -0.256505942948E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.357681866656E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.256505942948E-02 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.430661252967E+01 vrhoa = -0.168781830257E+01 vrhob = -0.168781830257E+01 vsigmaaa = 0.522058635465E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.522058635465E-02 v2rhoa2 = -0.306037655275E+00 v2rhoab = -0.101608410414E-01 v2rhob2 = -0.306037655275E+00 v2rhoasigmaaa = -0.104460236673E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.154540111125E-03 v2rhobsigmaaa = -0.154540111125E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.104460236673E-02 v2sigmaaa2 = -0.130189701917E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.348202681315E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.130189701917E-02 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.357612103208E+01 vrhoa = -0.157348861978E+01 vrhob = -0.157348861978E+01 vsigmaaa = -0.442824716765E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.442824716765E-04 v2rhoa2 = -0.445217533082E+00 v2rhoab = 0.666859190153E-02 v2rhob2 = -0.445217533082E+00 v2rhoasigmaaa = 0.174356919992E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.270283080766E-03 v2rhobsigmaaa = -0.270283080766E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.174356919992E-02 v2sigmaaa2 = -0.240472640403E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.274646850077E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.240472640403E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.897105327570E-01 vrhoa = -0.553677860844E+00 vrhob = -0.553677860844E+00 vsigmaaa = -0.432668188482E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.432668188482E-01 v2rhoa2 = -0.501556164669E+01 v2rhoab = 0.413004581829E-01 v2rhob2 = -0.501556164669E+01 v2rhoasigmaaa = 0.124150653529E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.111016135091E+00 v2rhobsigmaaa = -0.111016135091E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.124150653529E+01 v2sigmaaa2 = -0.212213657533E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.401058930701E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.212213657533E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.445539177730E+05 vrhoa = -0.164668663312E+02 vrhob = -0.164668663312E+02 vsigmaaa = 0.211566256298E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.211566256298E-06 v2rhoa2 = -0.301221020439E-02 v2rhoab = -0.163933906983E-04 v2rhob2 = -0.301221020439E-02 v2rhoasigmaaa = -0.172630445503E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.221749008536E-11 v2rhobsigmaaa = -0.221749008536E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.172630445503E-09 v2sigmaaa2 = -0.375311119843E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.500543280808E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.375311119843E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.445539141343E+05 vrhoa = -0.164668678347E+02 vrhob = -0.164668678347E+02 vsigmaaa = 0.211563033181E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.211563033181E-06 v2rhoa2 = -0.301220816158E-02 v2rhoab = -0.163933474460E-04 v2rhob2 = -0.301220816158E-02 v2rhoasigmaaa = -0.172622819803E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.221749391102E-11 v2rhobsigmaaa = -0.221749391102E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.172622819803E-09 v2sigmaaa2 = -0.375299950844E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.500542696870E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.375299950844E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.374630770863E+05 vrhoa = -0.158249264901E+02 vrhob = -0.158249264901E+02 vsigmaaa = 0.393140680588E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.393140680588E-07 v2rhoa2 = -0.366026987622E-02 v2rhoab = 0.101150683646E-04 v2rhob2 = -0.366026987622E-02 v2rhoasigmaaa = 0.632140896207E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.410357007669E-11 v2rhobsigmaaa = -0.410357007669E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.632140896207E-10 v2sigmaaa2 = -0.151265803666E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.416336685213E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.151265803666E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.353250306229E+00 vrhoa = -0.893551934047E+00 vrhob = -0.893551934047E+00 vsigmaaa = -0.869695078271E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.869695078271E-03 v2rhoa2 = -0.150272458520E+01 v2rhoab = 0.179046903370E-01 v2rhob2 = -0.150272458520E+01 v2rhoasigmaaa = 0.152383821432E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.242727021867E-01 v2rhobsigmaaa = -0.242727021867E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.152383821432E+00 v2sigmaaa2 = -0.463809997487E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.511719902669E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.463809997487E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.402531078351E+07 vrhoa = -0.505882975693E+02 vrhob = -0.505882975693E+02 vsigmaaa = 0.151263216278E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.151263216278E-08 v2rhoa2 = -0.316606646400E-03 v2rhoab = -0.661906462068E-06 v2rhob2 = -0.316606646400E-03 v2rhoasigmaaa = -0.405615028260E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.326037460137E-15 v2rhobsigmaaa = -0.326037460137E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.405615028260E-13 v2sigmaaa2 = -0.208741171926E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.264956262044E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.208741171926E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.337909147033E+07 vrhoa = -0.487284135877E+02 vrhob = -0.487284135877E+02 vsigmaaa = 0.506093187410E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.506093187410E-09 v2rhoa2 = -0.373257908345E-03 v2rhoab = 0.404299144387E-06 v2rhob2 = -0.373257908345E-03 v2rhoasigmaaa = 0.174869711697E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.613163446900E-15 v2rhobsigmaaa = -0.613163446900E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.174869711697E-13 v2sigmaaa2 = -0.191055410311E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.230050348616E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.191055410311E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.173252379143E+00 vrhoa = -0.716621441253E+00 vrhob = -0.716621441253E+00 vsigmaaa = -0.149251531883E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.149251531883E-01 v2rhoa2 = -0.237302943452E+01 v2rhoab = 0.943722038095E-01 v2rhob2 = -0.237302943452E+01 v2rhoasigmaaa = 0.324893770889E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.715275846482E-01 v2rhobsigmaaa = -0.715275846482E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.324893770889E+00 v2sigmaaa2 = -0.559383609901E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.197883864175E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.559383609901E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.552760936356E+01 vrhoa = -0.209404418015E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.291462553996E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195638283478E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.121417105019E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.551835620697E+01 vrhoa = -0.209762920936E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.254099190460E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.193565724277E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.991903280894E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.436864398244E+01 vrhoa = -0.196192637095E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.146894617974E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.267962619460E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.197405478244E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.259110912875E-01 vrhoa = -0.393771825312E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.905956665480E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.898177485960E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.478275332387E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.721113319377E+03 vrhoa = -0.546488887740E+01 vrhob = -0.541607999288E+01 vsigmaaa = -0.259552638494E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.276730355819E-05 v2rhoa2 = -0.478261944820E-01 v2rhoab = 0.279862210625E-03 v2rhob2 = -0.492409744411E-01 v2rhoasigmaaa = 0.164339412901E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.423800677183E-08 v2rhobsigmaaa = -0.427264701102E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.170731767279E-06 v2sigmaaa2 = -0.755055751823E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.229067509281E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.764520553770E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.269292660020E+03 vrhoa = -0.415145662482E+01 vrhob = -0.405017129488E+01 vsigmaaa = -0.889316476121E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.100374042376E-04 v2rhoa2 = -0.876594082715E-01 v2rhoab = 0.383329815310E-03 v2rhob2 = -0.937438974583E-01 v2rhoasigmaaa = 0.965357580533E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.222481484942E-07 v2rhobsigmaaa = -0.229499934912E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.103533715687E-05 v2sigmaaa2 = -0.117912149004E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.362378724273E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.117267004587E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.127243845868E+00 vrhoa = -0.673587057999E+00 vrhob = -0.469361951076E+00 vsigmaaa = -0.173571205268E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.474232650708E-01 v2rhoa2 = -0.291816445225E+01 v2rhoab = -0.279157026409E-01 v2rhob2 = -0.526604303839E+01 v2rhoasigmaaa = 0.457726413430E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.314163785079E-01 v2rhobsigmaaa = -0.701794212013E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.667055244175E+00 v2sigmaaa2 = -0.876335426733E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.119113917791E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.101120206000E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.474948484240E-01 vrhoa = -0.623378712168E+00 vrhob = -0.413907509018E+00 vsigmaaa = 0.124123130444E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.244905584528E+00 v2rhoa2 = -0.269490703187E+01 v2rhoab = -0.366351862605E-01 v2rhob2 = -0.685112984272E+01 v2rhoasigmaaa = 0.208668034130E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.101218125496E+01 v2rhobsigmaaa = -0.102130243578E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.974878742645E+01 v2sigmaaa2 = -0.309654405946E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.274247156923E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.110071494898E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.371431000033E+03 vrhoa = -0.506487953888E+01 vrhob = -0.503155649470E+01 vsigmaaa = 0.110297844121E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.109167771396E-04 v2rhoa2 = -0.332847049132E-01 v2rhoab = -0.240293112937E-03 v2rhob2 = -0.338484493276E-01 v2rhoasigmaaa = 0.732933634801E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.309622934009E-07 v2rhobsigmaaa = -0.305828900415E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.916921311486E-07 v2sigmaaa2 = -0.614148698681E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.178531650028E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.633519542795E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.278968530889E+03 vrhoa = -0.469965704251E+01 vrhob = -0.470006385899E+01 vsigmaaa = 0.103988564379E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.105048974313E-04 v2rhoa2 = -0.404710438077E-01 v2rhoab = -0.125335940099E-03 v2rhob2 = -0.404153570710E-01 v2rhoasigmaaa = 0.352606970965E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.566688328990E-07 v2rhobsigmaaa = -0.564092726600E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.347934072651E-06 v2sigmaaa2 = -0.101685402001E-09 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.389340358557E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.102611728763E-09 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.119047653006E+00 vrhoa = -0.655375713984E+00 vrhob = -0.559484570116E+00 vsigmaaa = -0.209368203431E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.397122681545E-01 v2rhoa2 = -0.309924667359E+01 v2rhoab = 0.276325071797E-01 v2rhob2 = -0.490407596001E+01 v2rhoasigmaaa = 0.563255866059E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.610147329796E-01 v2rhobsigmaaa = -0.807264677538E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.901128256648E+00 v2sigmaaa2 = -0.115318954571E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.200603163508E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.931248762739E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.281073304159E-01 vrhoa = -0.509625446067E+00 vrhob = -0.353591652092E+00 vsigmaaa = -0.299361629577E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.291653961143E+00 v2rhoa2 = -0.477804898328E+01 v2rhoab = -0.111037074892E+00 v2rhob2 = -0.113928998428E+02 v2rhoasigmaaa = 0.634687606016E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.996710931783E+00 v2rhobsigmaaa = -0.137020610521E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.182054726041E+02 v2sigmaaa2 = -0.204428482387E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.289662265916E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.387965366373E+01 libxc-3.0.0/testsuite/df_repo/gga_xc_hcth_147.data0000664000175000017500000004705312706113517016705 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.426985188443E+01 vrhoa = -0.166423359090E+01 vrhob = -0.166423359090E+01 vsigmaaa = 0.681943067190E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.681943067190E-03 v2rhoa2 = -0.309565281480E+00 v2rhoab = -0.990899021381E-02 v2rhob2 = -0.309565281480E+00 v2rhoasigmaaa = -0.192950180722E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.236509024559E-03 v2rhobsigmaaa = -0.236509024559E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.192950180722E-03 v2sigmaaa2 = 0.404191899919E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.535441686040E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.404191899919E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.426659470137E+01 vrhoa = -0.166596702878E+01 vrhob = -0.166596702878E+01 vsigmaaa = 0.117131159198E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.117131159198E-02 v2rhoa2 = -0.307193750110E+00 v2rhoab = -0.895514759908E-02 v2rhob2 = -0.307193750110E+00 v2rhoasigmaaa = -0.113718298139E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.244640965718E-03 v2rhobsigmaaa = -0.244640965718E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.113718298139E-02 v2sigmaaa2 = 0.181763806685E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.524451176027E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.181763806685E-03 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.357433662091E+01 vrhoa = -0.156824489566E+01 vrhob = -0.156824489566E+01 vsigmaaa = -0.114433160907E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.114433160907E-03 v2rhoa2 = -0.442676674028E+00 v2rhoab = 0.205208131550E-01 v2rhob2 = -0.442676674028E+00 v2rhoasigmaaa = 0.165722386865E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.463139996085E-03 v2rhobsigmaaa = -0.463139996085E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.165722386865E-02 v2sigmaaa2 = -0.202907559548E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.496362337495E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.202907559548E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.897622654692E-01 vrhoa = -0.558798735175E+00 vrhob = -0.558798735175E+00 vsigmaaa = -0.417750637662E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.417750637662E-01 v2rhoa2 = -0.465088188192E+01 v2rhoab = -0.406662915152E-01 v2rhob2 = -0.465088188192E+01 v2rhoasigmaaa = 0.120001097278E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.155554787738E+00 v2rhobsigmaaa = -0.155554787738E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.120001097278E+01 v2sigmaaa2 = -0.246626548261E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.862095523344E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.246626548261E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.447206619199E+05 vrhoa = -0.165415581785E+02 vrhob = -0.165415581785E+02 vsigmaaa = 0.123056197647E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.123056197647E-06 v2rhoa2 = -0.303513298353E-02 v2rhoab = -0.150931089213E-04 v2rhob2 = -0.303513298353E-02 v2rhoasigmaaa = -0.857427039445E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.351623166196E-11 v2rhobsigmaaa = -0.351623166196E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.857427039445E-10 v2sigmaaa2 = 0.428466584750E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.749302000468E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.428466584750E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.447206598035E+05 vrhoa = -0.165415589461E+02 vrhob = -0.165415589461E+02 vsigmaaa = 0.123056572541E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.123056572541E-06 v2rhoa2 = -0.303513207143E-02 v2rhoab = -0.150930403369E-04 v2rhob2 = -0.303513207143E-02 v2rhoasigmaaa = -0.857436092411E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.351623738889E-11 v2rhobsigmaaa = -0.351623738889E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.857436092411E-10 v2sigmaaa2 = 0.428448645931E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.749301325135E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.428448645931E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.374672029936E+05 vrhoa = -0.159303168992E+02 vrhob = -0.159303168992E+02 vsigmaaa = 0.560254837797E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.560254837797E-07 v2rhoa2 = -0.381001616383E-02 v2rhoab = 0.305364593554E-04 v2rhob2 = -0.381001616383E-02 v2rhoasigmaaa = 0.824271652892E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.692224695458E-11 v2rhobsigmaaa = -0.692224695458E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.824271652892E-10 v2sigmaaa2 = -0.202063912900E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.733089411926E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.202063912900E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.352776876359E+00 vrhoa = -0.883967939670E+00 vrhob = -0.883967939670E+00 vsigmaaa = -0.386986574925E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.386986574925E-02 v2rhoa2 = -0.145092926073E+01 v2rhoab = 0.736712557814E-01 v2rhob2 = -0.145092926073E+01 v2rhoasigmaaa = 0.130686805928E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.407321390204E-01 v2rhobsigmaaa = -0.407321390204E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.130686805928E+00 v2sigmaaa2 = -0.299742168941E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.895404113925E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.299742168941E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.405007065773E+07 vrhoa = -0.509164371083E+02 vrhob = -0.509164371083E+02 vsigmaaa = 0.143815790509E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.143815790509E-08 v2rhoa2 = -0.319059220792E-03 v2rhoab = -0.609405734684E-06 v2rhob2 = -0.319059220792E-03 v2rhoasigmaaa = -0.353694174693E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.516991371345E-15 v2rhobsigmaaa = -0.516991371345E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.353694174693E-13 v2sigmaaa2 = 0.838662093338E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.396633547719E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.838662093338E-23 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.338051225926E+07 vrhoa = -0.491348160305E+02 vrhob = -0.491348160305E+02 vsigmaaa = 0.740213793805E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.740213793805E-09 v2rhoa2 = -0.389665061547E-03 v2rhoab = 0.122092381953E-05 v2rhob2 = -0.389665061547E-03 v2rhoasigmaaa = 0.254524796099E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.102959686541E-14 v2rhobsigmaaa = -0.102959686541E-14 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.254524796099E-13 v2sigmaaa2 = -0.278046909330E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.401984490719E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.278046909330E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.173477635530E+00 vrhoa = -0.716093584256E+00 vrhob = -0.716093584256E+00 vsigmaaa = -0.153408808412E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.153408808412E-01 v2rhoa2 = -0.243634098323E+01 v2rhoab = 0.266691868158E+00 v2rhob2 = -0.243634098323E+01 v2rhoasigmaaa = 0.357050369445E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.139478997832E+00 v2rhobsigmaaa = -0.139478997832E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.357050369445E+00 v2sigmaaa2 = -0.663961333825E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.437178350932E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.663961333825E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.547546079316E+01 vrhoa = -0.208034265814E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.541574804517E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196330645344E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.186426805698E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.547351908945E+01 vrhoa = -0.208115640299E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.598512539411E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195703492481E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.149505723310E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.435607936411E+01 vrhoa = -0.196324889198E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.179856783265E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.263777784892E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.185291760035E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.262810695952E-01 vrhoa = -0.364318608921E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.108553500954E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.836828112816E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.195227739675E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.722353875313E+03 vrhoa = -0.535263336758E+01 vrhob = -0.529582934030E+01 vsigmaaa = -0.335611166053E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.358431030187E-05 v2rhoa2 = -0.552705092548E-01 v2rhoab = 0.782606445209E-03 v2rhob2 = -0.567755205917E-01 v2rhoasigmaaa = 0.216036856244E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.876157116603E-08 v2rhobsigmaaa = -0.888680967699E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.222702608392E-06 v2sigmaaa2 = -0.101341020914E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.585449914125E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.101519299255E-11 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.270439146850E+03 vrhoa = -0.403843494040E+01 vrhob = -0.392308921945E+01 vsigmaaa = -0.112424734342E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.126732160833E-04 v2rhoa2 = -0.991005653762E-01 v2rhoab = 0.838753225097E-03 v2rhob2 = -0.104356951048E+00 v2rhoasigmaaa = 0.120616334561E-05 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.412917949989E-07 v2rhobsigmaaa = -0.435864824249E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.125739101361E-05 v2sigmaaa2 = -0.149866639028E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.908247682192E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.142905275274E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.126982026444E+00 vrhoa = -0.675618993021E+00 vrhob = -0.520941200385E+00 vsigmaaa = -0.143298104213E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.407483039234E-01 v2rhoa2 = -0.315382011741E+01 v2rhoab = -0.487126012818E+00 v2rhob2 = -0.154322015531E+01 v2rhoasigmaaa = 0.559702155957E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.298615556335E-01 v2rhobsigmaaa = -0.254352625789E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.133235433131E+00 v2sigmaaa2 = -0.143533176927E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.106728606050E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.524215554152E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.473942228003E-01 vrhoa = -0.615891803533E+00 vrhob = -0.403477137965E+00 vsigmaaa = 0.905499154816E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.292651679926E+00 v2rhoa2 = -0.268078486559E+01 v2rhoab = 0.977652439250E-01 v2rhob2 = -0.570830615321E+01 v2rhoasigmaaa = 0.209120333326E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.158897403440E+01 v2rhobsigmaaa = -0.197539815416E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.642083376715E+01 v2sigmaaa2 = -0.257307335332E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.567699947872E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.299886117156E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.371806348776E+03 vrhoa = -0.507883923821E+01 vrhob = -0.504506855586E+01 vsigmaaa = 0.119318329592E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.118137057038E-04 v2rhoa2 = -0.335162659879E-01 v2rhoab = -0.615455281396E-04 v2rhob2 = -0.341545570838E-01 v2rhoasigmaaa = 0.547334189096E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.492250189615E-07 v2rhobsigmaaa = -0.486134709726E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.840879820782E-07 v2sigmaaa2 = -0.573397212444E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.280949920555E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.609924926032E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.279124163618E+03 vrhoa = -0.471110297396E+01 vrhob = -0.471156781006E+01 vsigmaaa = 0.114051579361E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.115156407777E-04 v2rhoa2 = -0.410497447951E-01 v2rhoab = 0.198714221056E-03 v2rhob2 = -0.409935050433E-01 v2rhoasigmaaa = 0.376049675359E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.911535869735E-07 v2rhobsigmaaa = -0.907328751422E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.371719204181E-06 v2sigmaaa2 = -0.103670968347E-09 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.631067747030E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.104675179380E-09 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.119211698040E+00 vrhoa = -0.660964700133E+00 vrhob = -0.565728997509E+00 vsigmaaa = -0.181455100706E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.394819355013E-01 v2rhoa2 = -0.322419793616E+01 v2rhoab = 0.554017546086E-01 v2rhob2 = -0.394342842129E+01 v2rhoasigmaaa = 0.647246195716E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.951267372079E-01 v2rhobsigmaaa = -0.156272909911E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.715392858294E+00 v2sigmaaa2 = -0.174168397070E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.495480835703E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.646826302775E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.281431091510E-01 vrhoa = -0.512067460449E+00 vrhob = -0.375933056590E+00 vsigmaaa = -0.130855019890E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.254644665275E+00 v2rhoa2 = -0.417676161292E+01 v2rhoab = -0.200036656726E+00 v2rhob2 = -0.312524134522E+01 v2rhoasigmaaa = 0.420578822870E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.111178627705E+01 v2rhobsigmaaa = -0.291838425602E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.153623274082E+01 v2sigmaaa2 = -0.148089363711E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.738915174006E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.233259401863E+02 libxc-3.0.0/testsuite/df_repo/gga_x_pbe.data0000664000175000017500000004705312706113517015767 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.165665974842E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.165665974842E-02 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.129934097915E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.129934097915E-02 v2sigmaaa2 = 0.361615443758E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.361615443758E-05 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378154942017E+01 vrhoa = -0.147855914532E+01 vrhob = -0.147855914532E+01 vsigmaaa = -0.165052935245E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.165052935245E-02 v2rhoa2 = -0.293340073168E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293340073168E+00 v2rhoasigmaaa = 0.128494322308E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.128494322308E-02 v2sigmaaa2 = 0.359610088925E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.359610088925E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.332917118617E+01 vrhoa = -0.136704102604E+01 vrhob = -0.136704102604E+01 vsigmaaa = -0.175922831660E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.175922831660E-02 v2rhoa2 = -0.383048644703E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.383048644703E+00 v2rhoasigmaaa = 0.123846484420E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.123846484420E-02 v2sigmaaa2 = 0.508271342885E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.508271342885E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.847500738867E-01 vrhoa = -0.498335317577E+00 vrhob = -0.498335317577E+00 vsigmaaa = -0.545109539268E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.545109539268E-01 v2rhoa2 = -0.229469146464E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.229469146464E+01 v2rhoasigmaaa = 0.154401191219E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.154401191219E+00 v2sigmaaa2 = 0.254715375324E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.254715375324E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475322E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = -0.153509482897E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.153509482897E-06 v2rhoa2 = -0.279488666208E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666208E-02 v2rhoasigmaaa = 0.113710728070E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.113710728070E-09 v2sigmaaa2 = 0.287708461721E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.287708461721E-17 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494501724E+05 vrhoa = -0.150923869969E+02 vrhob = -0.150923869969E+02 vsigmaaa = -0.153509458156E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.153509458156E-06 v2rhoa2 = -0.279488792967E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488792967E-02 v2rhoasigmaaa = 0.113710673089E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.113710673089E-09 v2sigmaaa2 = 0.287708392165E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.287708392165E-17 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.360960910073E+05 vrhoa = -0.140305340798E+02 vrhob = -0.140305340798E+02 vsigmaaa = -0.163703325386E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.163703325386E-06 v2rhoa2 = -0.361179088671E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.361179088671E-02 v2rhoasigmaaa = 0.111691289742E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.111691289742E-09 v2sigmaaa2 = 0.400996995891E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.400996995891E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.319679717401E+00 vrhoa = -0.766494428708E+00 vrhob = -0.766494428708E+00 vsigmaaa = -0.185240091115E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.185240091115E-01 v2rhoa2 = -0.120781973536E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.120781973536E+01 v2rhoasigmaaa = 0.783950736036E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.783950736036E-01 v2sigmaaa2 = 0.578030314073E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.578030314073E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980175E+07 vrhoa = -0.466042742277E+02 vrhob = -0.466042742277E+02 vsigmaaa = -0.168835611841E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.168835611841E-08 v2rhoa2 = -0.293108643147E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643147E-03 v2rhoasigmaaa = 0.424743677402E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.424743677402E-13 v2sigmaaa2 = 0.382771132308E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.382771132308E-23 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.326657718168E+07 vrhoa = -0.433502031071E+02 vrhob = -0.433502031071E+02 vsigmaaa = -0.181368847096E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.181368847096E-08 v2rhoa2 = -0.377435398713E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.377435398713E-03 v2rhoasigmaaa = 0.425352935840E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.425352935840E-13 v2sigmaaa2 = 0.541929951945E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.541929951945E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.160448304498E+00 vrhoa = -0.616293740752E+00 vrhob = -0.616293740752E+00 vsigmaaa = -0.340347075448E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.340347075448E-01 v2rhoa2 = -0.188013619179E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.188013619179E+01 v2rhoasigmaaa = 0.179505894965E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.179505894965E+00 v2sigmaaa2 = 0.432509198788E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.432509198788E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.632520331341E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.201266029008E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494699173727E+01 vrhoa = -0.188293152324E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.631836581688E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179948990030E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.200939766657E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.417440506676E+01 vrhoa = -0.172954529118E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.707320404038E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.237820356120E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.323948969032E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.258503716227E-01 vrhoa = -0.433574571158E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.743604018862E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.182332674956E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.934224897782E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.736865469611E+03 vrhoa = -0.493897932478E+01 vrhob = -0.491161504563E+01 vsigmaaa = -0.685185279408E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.689688466662E-05 v2rhoa2 = -0.273332629968E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.273922219983E-01 v2rhoasigmaaa = 0.455358003173E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.445075229580E-07 v2sigmaaa2 = 0.413408272915E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.427862514991E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.276589791995E+03 vrhoa = -0.382556082420E+01 vrhob = -0.378108116179E+01 vsigmaaa = -0.174145337536E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.175120610339E-04 v2rhoa2 = -0.429564214817E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.424802511645E-01 v2rhoasigmaaa = 0.185237729809E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.161839553501E-06 v2sigmaaa2 = 0.740514207206E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.786563034093E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.119421209325E+00 vrhoa = -0.578832621965E+00 vrhob = -0.517389121001E+00 vsigmaaa = -0.382340404759E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.332973674309E-01 v2rhoa2 = -0.204167554105E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.722156009564E+00 v2rhoasigmaaa = 0.181184032538E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.177031055838E+00 v2sigmaaa2 = 0.685619910117E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.104342795817E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.415413960050E-01 vrhoa = -0.523382772310E+00 vrhob = -0.357399049244E+00 vsigmaaa = -0.975929514687E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.251904684435E+00 v2rhoa2 = -0.245525965200E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.524279284728E+01 v2rhoasigmaaa = 0.155938982496E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.452016269281E+01 v2sigmaaa2 = 0.776664232752E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.203904030316E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.342262372442E+03 vrhoa = -0.451953851009E+01 vrhob = -0.448651692914E+01 vsigmaaa = -0.177274055848E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.181825088154E-04 v2rhoa2 = -0.327443513253E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.333030095027E-01 v2rhoasigmaaa = 0.445584305337E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.464801667902E-06 v2sigmaaa2 = 0.462724606680E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.500476145449E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.259316875633E+03 vrhoa = -0.416761407365E+01 vrhob = -0.416832346828E+01 vsigmaaa = -0.234431309174E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.234541298631E-04 v2rhoa2 = -0.394086605352E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.393741681091E-01 v2rhoasigmaaa = 0.708870190119E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.709919266338E-06 v2sigmaaa2 = 0.109950768377E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.110028156783E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112021068338E+00 vrhoa = -0.563849973546E+00 vrhob = -0.518540640509E+00 vsigmaaa = -0.426508442574E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.433850716387E-01 v2rhoa2 = -0.215582132758E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.193599570809E+01 v2rhoasigmaaa = 0.221089275399E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.555875642118E-01 v2sigmaaa2 = 0.948033727977E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.140057158296E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.252665336863E-01 vrhoa = -0.430778167566E+00 vrhob = -0.326346959743E+00 vsigmaaa = -0.168954851377E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.254284088546E+00 v2rhoa2 = -0.388578815717E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.420071526691E+01 v2rhoasigmaaa = 0.349932953984E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.344308375753E+00 v2sigmaaa2 = 0.467162912424E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.317975451941E+02 libxc-3.0.0/testsuite/df_repo/gga_c_p86.data0000664000175000017500000004705412706113517015612 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.275576598637E+00 vrhoa = -0.898549308454E-01 vrhob = -0.898549308454E-01 vsigmaaa = 0.834140389764E-03 vsigmaab = 0.166828077953E-02 vsigmabb = 0.834140389764E-03 v2rhoa2 = 0.164699121751E-01 v2rhoab = -0.219008166659E-01 v2rhob2 = 0.164699121751E-01 v2rhoasigmaaa = -0.326275462868E-03 v2rhoasigmaab = -0.652550925737E-03 v2rhoasigmabb = -0.326275462868E-03 v2rhobsigmaaa = -0.326275462868E-03 v2rhobsigmaab = -0.652550925737E-03 v2rhobsigmabb = -0.326275462868E-03 v2sigmaaa2 = -0.502496274333E+01 v2sigmaaaab = -0.100499254867E+02 v2sigmaaabb = -0.502496274333E+01 v2sigmaab2 = -0.200998509733E+02 v2sigmaabbb = -0.100499254867E+02 v2sigmabb2 = -0.502496274333E+01 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.270541935453E+00 vrhoa = -0.916176785198E-01 vrhob = -0.916176785198E-01 vsigmaaa = 0.696255856383E-03 vsigmaab = 0.139251171277E-02 vsigmabb = 0.696255856383E-03 v2rhoa2 = 0.172914869726E-01 v2rhoab = -0.205953257607E-01 v2rhob2 = 0.172914869726E-01 v2rhoasigmaaa = -0.228585687716E-03 v2rhoasigmaab = -0.457171375432E-03 v2rhoasigmabb = -0.228585687716E-03 v2rhobsigmaaa = -0.228585687716E-03 v2rhobsigmaab = -0.457171375432E-03 v2rhobsigmabb = -0.228585687716E-03 v2sigmaaa2 = -0.934892441509E-05 v2sigmaaaab = -0.186978488302E-04 v2sigmaaabb = -0.934892441509E-05 v2sigmaab2 = -0.373956976604E-04 v2sigmaabbb = -0.186978488302E-04 v2sigmabb2 = -0.934892441509E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.164692950916E+00 vrhoa = -0.103391393448E+00 vrhob = -0.103391393448E+00 vsigmaaa = 0.356216534176E-03 vsigmaab = 0.712433068352E-03 vsigmabb = 0.356216534176E-03 v2rhoa2 = 0.142073138397E-01 v2rhoab = -0.193927128243E-01 v2rhob2 = 0.142073138397E-01 v2rhoasigmaaa = -0.493923795453E-05 v2rhoasigmaab = -0.987847590906E-05 v2rhoasigmabb = -0.493923795453E-05 v2rhobsigmaaa = -0.493923795453E-05 v2rhobsigmaab = -0.987847590906E-05 v2rhobsigmabb = -0.493923795453E-05 v2sigmaaa2 = -0.136125824414E-05 v2sigmaaaab = -0.272251648828E-05 v2sigmaaabb = -0.136125824414E-05 v2sigmaab2 = -0.544503297656E-05 v2sigmaabbb = -0.272251648828E-05 v2sigmabb2 = -0.136125824414E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.397450460376E-02 vrhoa = -0.746190981909E-01 vrhob = -0.746190981909E-01 vsigmaaa = 0.993263060266E-02 vsigmaab = 0.198652612053E-01 vsigmabb = 0.993263060266E-02 v2rhoa2 = -0.599447216161E-01 v2rhoab = -0.362668624294E+00 v2rhob2 = -0.599447216161E-01 v2rhoasigmaaa = 0.354447185309E-01 v2rhoasigmaab = 0.708894370618E-01 v2rhoasigmabb = 0.354447185309E-01 v2rhobsigmaaa = 0.354447185309E-01 v2rhobsigmaab = 0.708894370618E-01 v2rhobsigmabb = 0.354447185309E-01 v2sigmaaa2 = -0.235335148061E-01 v2sigmaaaab = -0.470670296122E-01 v2sigmaaabb = -0.235335148061E-01 v2sigmaab2 = -0.941340592245E-01 v2sigmaabbb = -0.470670296122E-01 v2sigmabb2 = -0.235335148061E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.534484419341E+03 vrhoa = -0.158618496567E+00 vrhob = -0.158618496567E+00 vsigmaaa = 0.771967614898E-07 vsigmaab = 0.154393522980E-06 vsigmabb = 0.771967614898E-07 v2rhoa2 = 0.310826615503E-04 v2rhoab = -0.367568997506E-04 v2rhob2 = 0.310826615503E-04 v2rhoasigmaaa = -0.286183881794E-10 v2rhoasigmaab = -0.572367763588E-10 v2rhoasigmabb = -0.286183881794E-10 v2rhobsigmaaa = -0.286183881794E-10 v2rhobsigmaab = -0.572367763588E-10 v2rhobsigmabb = -0.286183881794E-10 v2sigmaaa2 = -0.528595633667E-12 v2sigmaaaab = -0.105719126733E-11 v2sigmaaabb = -0.528595633667E-12 v2sigmaab2 = -0.211438253467E-11 v2sigmaabbb = -0.105719126733E-11 v2sigmabb2 = -0.528595633667E-12 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.534481770524E+03 vrhoa = -0.158619476408E+00 vrhob = -0.158619476408E+00 vsigmaaa = 0.769087327316E-07 vsigmaab = 0.153817465463E-06 vsigmabb = 0.769087327316E-07 v2rhoa2 = 0.310831819703E-04 v2rhoab = -0.367561522373E-04 v2rhob2 = 0.310831819703E-04 v2rhoasigmaaa = -0.284185255134E-10 v2rhoasigmaab = -0.568370510268E-10 v2rhoasigmabb = -0.284185255134E-10 v2rhobsigmaaa = -0.284185255134E-10 v2rhobsigmaab = -0.568370510268E-10 v2rhobsigmabb = -0.284185255134E-10 v2sigmaaa2 = -0.421320700353E-14 v2sigmaaaab = -0.842641400705E-14 v2sigmaaabb = -0.421320700353E-14 v2sigmaab2 = -0.168528280141E-13 v2sigmaabbb = -0.842641400705E-14 v2sigmabb2 = -0.421320700353E-14 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.269243249838E+03 vrhoa = -0.102637357895E+00 vrhob = -0.102637357895E+00 vsigmaaa = 0.752165325842E-09 vsigmaab = 0.150433065168E-08 vsigmabb = 0.752165325842E-09 v2rhoa2 = -0.292028677323E-04 v2rhoab = -0.829650113166E-04 v2rhob2 = -0.292028677323E-04 v2rhoasigmaaa = 0.490124188590E-11 v2rhoasigmaab = 0.980248377181E-11 v2rhoasigmabb = 0.490124188590E-11 v2rhobsigmaaa = 0.490124188590E-11 v2rhobsigmaab = 0.980248377181E-11 v2rhobsigmabb = 0.490124188590E-11 v2sigmaaa2 = -0.483781223284E-18 v2sigmaaaab = -0.967562446568E-18 v2sigmaaabb = -0.483781223284E-18 v2sigmaab2 = -0.193512489314E-17 v2sigmaabbb = -0.967562446568E-18 v2sigmabb2 = -0.483781223284E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.267229464823E-01 vrhoa = -0.845518075134E-01 vrhob = -0.845518075134E-01 vsigmaaa = 0.508903498245E-02 vsigmaab = 0.101780699649E-01 vsigmabb = 0.508903498245E-02 v2rhoa2 = 0.926140310853E-01 v2rhoab = -0.789246773515E-01 v2rhob2 = 0.926140310853E-01 v2rhoasigmaaa = -0.470989252647E-02 v2rhoasigmaab = -0.941978505294E-02 v2rhoasigmabb = -0.470989252647E-02 v2rhobsigmaaa = -0.470989252647E-02 v2rhobsigmaab = -0.941978505294E-02 v2rhobsigmabb = -0.470989252647E-02 v2sigmaaa2 = -0.162963280788E-02 v2sigmaaaab = -0.325926561577E-02 v2sigmaaabb = -0.162963280788E-02 v2sigmaab2 = -0.651853123153E-02 v2sigmaabbb = -0.325926561577E-02 v2sigmabb2 = -0.162963280788E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.194053919576E+05 vrhoa = -0.193356585840E+00 vrhob = -0.193356585840E+00 vsigmaaa = 0.845985754531E-09 vsigmaab = 0.169197150906E-08 vsigmabb = 0.845985754531E-09 v2rhoa2 = 0.133301554174E-05 v2rhoab = -0.152755381770E-05 v2rhob2 = 0.133301554174E-05 v2rhoasigmaaa = -0.106445604178E-13 v2rhoasigmaab = -0.212891208356E-13 v2rhoasigmabb = -0.106445604178E-13 v2rhobsigmaaa = -0.106445604178E-13 v2rhobsigmaab = -0.212891208356E-13 v2rhobsigmabb = -0.106445604178E-13 v2sigmaaa2 = -0.268892251090E-18 v2sigmaaaab = -0.537784502180E-18 v2sigmaaabb = -0.268892251090E-18 v2sigmaab2 = -0.107556900436E-17 v2sigmaabbb = -0.537784502180E-18 v2sigmabb2 = -0.268892251090E-18 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.126411706583E+05 vrhoa = -0.756471838962E-01 vrhob = -0.756471838962E-01 vsigmaaa = -0.240534746730E-10 vsigmaab = -0.481069493460E-10 vsigmabb = -0.240534746730E-10 v2rhoa2 = 0.792774897108E-06 v2rhoab = -0.185079999683E-05 v2rhob2 = 0.792774897108E-06 v2rhoasigmaaa = 0.144937327450E-15 v2rhoasigmaab = 0.289874654901E-15 v2rhoasigmabb = 0.144937327450E-15 v2rhobsigmaaa = 0.144937327450E-15 v2rhobsigmaab = 0.289874654901E-15 v2rhobsigmabb = 0.144937327450E-15 v2sigmaaa2 = 0.682593160617E-25 v2sigmaaaab = 0.136518632123E-24 v2sigmaaabb = 0.682593160617E-25 v2sigmaab2 = 0.273037264247E-24 v2sigmaabbb = 0.136518632123E-24 v2sigmabb2 = 0.682593160617E-25 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.112693683420E-01 vrhoa = -0.823095663901E-01 vrhob = -0.823095663901E-01 vsigmaaa = 0.759916679933E-02 vsigmaab = 0.151983335987E-01 vsigmabb = 0.759916679933E-02 v2rhoa2 = 0.946010517007E-01 v2rhoab = -0.144547984448E+00 v2rhob2 = 0.946010517007E-01 v2rhoasigmaaa = -0.870262483792E-03 v2rhoasigmaab = -0.174052496758E-02 v2rhoasigmabb = -0.870262483792E-03 v2rhobsigmaaa = -0.870262483792E-03 v2rhobsigmaab = -0.174052496758E-02 v2rhobsigmabb = -0.870262483792E-03 v2sigmaaa2 = -0.648995677523E-02 v2sigmaaaab = -0.129799135505E-01 v2sigmaaabb = -0.648995677523E-02 v2sigmaab2 = -0.259598271009E-01 v2sigmaabbb = -0.129799135505E-01 v2sigmabb2 = -0.648995677523E-02 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.150623736304E+00 vrhoa = -0.475749572683E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.637019797503E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.134925763778E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.311322322974E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.148627368481E+00 vrhoa = -0.482791781160E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.563242330304E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.918179362576E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.102682884804E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.530337298800E-01 vrhoa = -0.580335324348E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.231451441139E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.460696056760E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.779257939631E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.519030654587E-03 vrhoa = -0.261147874918E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.175603815266E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.116948219733E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.501164144370E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.881112024754E+01 vrhoa = -0.482543333077E-01 vrhob = -0.489974673998E-01 vsigmaaa = -0.551331569711E-07 vsigmaab = -0.110266313942E-06 vsigmabb = -0.551331569711E-07 v2rhoa2 = -0.746279999379E-03 v2rhoab = -0.148488381542E-02 v2rhob2 = -0.737137272306E-03 v2rhoasigmaaa = 0.374688026774E-08 v2rhoasigmaab = 0.749376053547E-08 v2rhoasigmabb = 0.374688026774E-08 v2rhobsigmaaa = 0.374457465017E-08 v2rhobsigmaab = 0.748914930033E-08 v2rhobsigmabb = 0.374457465017E-08 v2sigmaaa2 = -0.117515746318E-13 v2sigmaaaab = -0.235031492637E-13 v2sigmaaabb = -0.117515746318E-13 v2sigmaab2 = -0.470062985273E-13 v2sigmaabbb = -0.235031492637E-13 v2sigmabb2 = -0.117515746318E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.356963343227E+01 vrhoa = -0.433530899660E-01 vrhob = -0.447602011737E-01 vsigmaaa = -0.122488989075E-06 vsigmaab = -0.244977978150E-06 vsigmabb = -0.122488989075E-06 v2rhoa2 = -0.169450157064E-02 v2rhoab = -0.308422706942E-02 v2rhob2 = -0.165896811718E-02 v2rhoasigmaaa = 0.227151852191E-07 v2rhoasigmaab = 0.454303704383E-07 v2rhoasigmabb = 0.227151852191E-07 v2rhobsigmaaa = 0.226922323054E-07 v2rhobsigmaab = 0.453844646108E-07 v2rhobsigmabb = 0.226922323054E-07 v2sigmaaa2 = -0.207808284633E-12 v2sigmaaaab = -0.415616569266E-12 v2sigmaaabb = -0.207808284633E-12 v2sigmaab2 = -0.831233138532E-12 v2sigmaabbb = -0.415616569266E-12 v2sigmabb2 = -0.207808284633E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.459865393257E-02 vrhoa = -0.700052118462E-01 vrhob = -0.782994528720E-01 vsigmaaa = 0.619901785967E-02 vsigmaab = 0.123980357193E-01 vsigmabb = 0.619901785967E-02 v2rhoa2 = -0.910705100797E-01 v2rhoab = -0.343025175419E+00 v2rhob2 = -0.997792874752E-01 v2rhoasigmaaa = 0.216108031263E-01 v2rhoasigmaab = 0.432216062525E-01 v2rhoasigmabb = 0.216108031263E-01 v2rhobsigmaaa = 0.263180175306E-01 v2rhobsigmaab = 0.526360350612E-01 v2rhobsigmabb = 0.263180175306E-01 v2sigmaaa2 = -0.783747224727E-02 v2sigmaaaab = -0.156749444945E-01 v2sigmaaabb = -0.783747224727E-02 v2sigmaab2 = -0.313498889891E-01 v2sigmaabbb = -0.156749444945E-01 v2sigmabb2 = -0.783747224727E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.460734753694E-02 vrhoa = -0.536017333597E-01 vrhob = -0.889420396114E-01 vsigmaaa = 0.459038484126E-01 vsigmaab = 0.918076968253E-01 vsigmabb = 0.459038484126E-01 v2rhoa2 = 0.229638421508E+00 v2rhoab = -0.353542137607E+00 v2rhob2 = 0.736991366799E+00 v2rhoasigmaaa = -0.350102066264E+00 v2rhoasigmaab = -0.700204132528E+00 v2rhoasigmabb = -0.350102066264E+00 v2rhobsigmaaa = -0.164628257846E+00 v2rhobsigmaab = -0.329256515692E+00 v2rhobsigmabb = -0.164628257846E+00 v2sigmaaa2 = -0.772847332877E+00 v2sigmaaaab = -0.154569466575E+01 v2sigmaaabb = -0.772847332877E+00 v2sigmaab2 = -0.309138933151E+01 v2sigmaabbb = -0.154569466575E+01 v2sigmabb2 = -0.772847332877E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.887103892606E+01 vrhoa = -0.136333005296E+00 vrhob = -0.137926985270E+00 vsigmaaa = 0.363840653782E-05 vsigmaab = 0.727681307564E-05 vsigmabb = 0.363840653782E-05 v2rhoa2 = 0.745283378039E-03 v2rhoab = -0.838667017684E-03 v2rhob2 = 0.765562368477E-03 v2rhoasigmaaa = -0.585425105252E-08 v2rhoasigmaab = -0.117085021050E-07 v2rhoasigmabb = -0.585425105252E-08 v2rhobsigmaaa = -0.544179565582E-08 v2rhobsigmaab = -0.108835913116E-07 v2rhobsigmabb = -0.544179565582E-08 v2sigmaaa2 = -0.418551226382E-11 v2sigmaaaab = -0.837102452764E-11 v2sigmaaabb = -0.418551226382E-11 v2sigmaab2 = -0.167420490553E-10 v2sigmaabbb = -0.837102452764E-11 v2sigmabb2 = -0.418551226382E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.645931566117E+01 vrhoa = -0.135034162021E+00 vrhob = -0.135034162021E+00 vsigmaaa = 0.388594292816E-05 vsigmaab = 0.777188585632E-05 vsigmabb = 0.388594292816E-05 v2rhoa2 = 0.707362501623E-03 v2rhoab = -0.112694971484E-02 v2rhob2 = 0.707362501623E-03 v2rhoasigmaaa = 0.749901545667E-08 v2rhoasigmaab = 0.149980309133E-07 v2rhoasigmabb = 0.749901545667E-08 v2rhobsigmaaa = 0.749901545667E-08 v2rhobsigmaab = 0.149980309133E-07 v2rhobsigmabb = 0.749901545667E-08 v2sigmaaa2 = -0.631013973411E-11 v2sigmaaaab = -0.126202794682E-10 v2sigmaaabb = -0.631013973411E-11 v2sigmaab2 = -0.252405589364E-10 v2sigmaabbb = -0.126202794682E-10 v2sigmabb2 = -0.631013973411E-11 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.576134473525E-02 vrhoa = -0.750781317880E-01 vrhob = -0.804035318584E-01 vsigmaaa = 0.814920118229E-02 vsigmaab = 0.162984023646E-01 vsigmabb = 0.814920118229E-02 v2rhoa2 = 0.113019384585E-02 v2rhoab = -0.268950178633E+00 v2rhob2 = 0.266716769984E-03 v2rhoasigmaaa = 0.156483706057E-01 v2rhoasigmaab = 0.312967412114E-01 v2rhoasigmabb = 0.156483706057E-01 v2rhobsigmaaa = 0.193751506127E-01 v2rhobsigmaab = 0.387503012254E-01 v2rhobsigmabb = 0.193751506127E-01 v2sigmaaa2 = -0.118818999163E-01 v2sigmaaaab = -0.237637998326E-01 v2sigmaaabb = -0.118818999163E-01 v2sigmaab2 = -0.475275996652E-01 v2sigmaabbb = -0.237637998326E-01 v2sigmabb2 = -0.118818999163E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.227465804486E-02 vrhoa = -0.607101652780E-01 vrhob = -0.809996785446E-01 vsigmaaa = 0.542965890398E-01 vsigmaab = 0.108593178080E+00 vsigmabb = 0.542965890398E-01 v2rhoa2 = 0.329942643730E+00 v2rhoab = -0.517763280120E+00 v2rhob2 = 0.564642641219E+00 v2rhoasigmaaa = -0.232199446020E+00 v2rhoasigmaab = -0.464398892040E+00 v2rhoasigmabb = -0.232199446020E+00 v2rhobsigmaaa = 0.164136266720E-01 v2rhobsigmaab = 0.328272533439E-01 v2rhobsigmabb = 0.164136266720E-01 v2sigmaaa2 = -0.145741442973E+01 v2sigmaaaab = -0.291482885947E+01 v2sigmaaabb = -0.145741442973E+01 v2sigmaab2 = -0.582965771894E+01 v2sigmaabbb = -0.291482885947E+01 v2sigmabb2 = -0.145741442973E+01 libxc-3.0.0/testsuite/df_repo/gga_c_pbe.data0000664000175000017500000004705412706113517015743 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.277343302026E+00 vrhoa = -0.902545684170E-01 vrhob = -0.902545684170E-01 vsigmaaa = 0.828329874208E-03 vsigmaab = 0.165665974842E-02 vsigmabb = 0.828329874208E-03 v2rhoa2 = 0.129726391337E-01 v2rhoab = -0.182703394917E-01 v2rhob2 = 0.129726391337E-01 v2rhoasigmaaa = -0.324835244787E-03 v2rhoasigmaab = -0.649670489575E-03 v2rhoasigmabb = -0.324835244787E-03 v2rhobsigmaaa = -0.324835244787E-03 v2rhobsigmaab = -0.649670489575E-03 v2rhobsigmabb = -0.324835244787E-03 v2sigmaaa2 = -0.649078703127E-05 v2sigmaaaab = -0.129815740625E-04 v2sigmaaabb = -0.649078703127E-05 v2sigmaab2 = -0.259631481251E-04 v2sigmaabbb = -0.129815740625E-04 v2sigmabb2 = -0.649078703127E-05 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.271855691853E+00 vrhoa = -0.923103473041E-01 vrhob = -0.923103473041E-01 vsigmaaa = 0.786385334368E-03 vsigmaab = 0.157277066874E-02 vsigmabb = 0.786385334368E-03 v2rhoa2 = 0.141731701968E-01 v2rhoab = -0.168480493572E-01 v2rhob2 = 0.141731701968E-01 v2rhoasigmaaa = -0.281023204875E-03 v2rhoasigmaab = -0.562046409750E-03 v2rhoasigmabb = -0.281023204875E-03 v2rhobsigmaaa = -0.281023204875E-03 v2rhobsigmaab = -0.562046409750E-03 v2rhobsigmabb = -0.281023204875E-03 v2sigmaaa2 = -0.586202682069E-05 v2sigmaaaab = -0.117240536414E-04 v2sigmaaabb = -0.586202682069E-05 v2sigmaab2 = -0.234481072827E-04 v2sigmaabbb = -0.117240536414E-04 v2sigmabb2 = -0.586202682069E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.156330536080E+00 vrhoa = -0.102948996370E+00 vrhob = -0.102948996370E+00 vsigmaaa = 0.378004824716E-03 vsigmaab = 0.756009649433E-03 vsigmabb = 0.378004824716E-03 v2rhoa2 = 0.767829363534E-02 v2rhoab = -0.200905483619E-01 v2rhob2 = 0.767829363534E-02 v2rhoasigmaaa = 0.267671090070E-04 v2rhoasigmaab = 0.535342180140E-04 v2rhoasigmabb = 0.267671090070E-04 v2rhobsigmaaa = 0.267671090070E-04 v2rhobsigmaab = 0.535342180140E-04 v2rhobsigmabb = 0.267671090070E-04 v2sigmaaa2 = -0.171987026880E-05 v2sigmaaaab = -0.343974053761E-05 v2sigmaaabb = -0.171987026880E-05 v2sigmaab2 = -0.687948107522E-05 v2sigmaabbb = -0.343974053761E-05 v2sigmabb2 = -0.171987026880E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.353114293615E-02 vrhoa = -0.644123523321E-01 vrhob = -0.644123523321E-01 vsigmaaa = 0.830804942063E-02 vsigmaab = 0.166160988413E-01 vsigmabb = 0.830804942063E-02 v2rhoa2 = -0.294409365638E+00 v2rhoab = -0.534985274786E+00 v2rhob2 = -0.294409365638E+00 v2rhoasigmaaa = 0.746427566937E-01 v2rhoasigmaab = 0.149285513387E+00 v2rhoasigmabb = 0.746427566937E-01 v2rhobsigmaaa = 0.746427566937E-01 v2rhobsigmaab = 0.149285513387E+00 v2rhobsigmabb = 0.746427566937E-01 v2sigmaaa2 = -0.283776069209E-01 v2sigmaaaab = -0.567552138418E-01 v2sigmaaabb = -0.283776069209E-01 v2sigmaab2 = -0.113510427684E+00 v2sigmaabbb = -0.567552138418E-01 v2sigmabb2 = -0.283776069209E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.531558156901E+03 vrhoa = -0.157670707589E+00 vrhob = -0.157670707589E+00 vsigmaaa = 0.767547413336E-07 vsigmaab = 0.153509482667E-06 vsigmabb = 0.767547413336E-07 v2rhoa2 = 0.222158431130E-04 v2rhoab = -0.278288704562E-04 v2rhob2 = 0.222158431130E-04 v2rhoasigmaaa = -0.284276819003E-10 v2rhoasigmaab = -0.568553638007E-10 v2rhoasigmabb = -0.284276819003E-10 v2rhobsigmaaa = -0.284276819003E-10 v2rhobsigmaab = -0.568553638007E-10 v2rhobsigmabb = -0.284276819003E-10 v2sigmaaa2 = -0.526353544028E-16 v2sigmaaaab = -0.105270708806E-15 v2sigmaaabb = -0.526353544028E-16 v2sigmaab2 = -0.210541417611E-15 v2sigmaabbb = -0.105270708806E-15 v2sigmabb2 = -0.526353544028E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.531555516738E+03 vrhoa = -0.157671685407E+00 vrhob = -0.157671685407E+00 vsigmaaa = 0.767529308359E-07 vsigmaab = 0.153505861672E-06 vsigmabb = 0.767529308359E-07 v2rhoa2 = 0.222164315920E-04 v2rhoab = -0.278281914345E-04 v2rhob2 = 0.222164315920E-04 v2rhoasigmaaa = -0.284258379026E-10 v2rhoasigmaab = -0.568516758052E-10 v2rhoasigmabb = -0.284258379026E-10 v2rhobsigmaaa = -0.284258379026E-10 v2rhobsigmaab = -0.568516758052E-10 v2rhobsigmabb = -0.284258379026E-10 v2sigmaaa2 = -0.526328718655E-16 v2sigmaaaab = -0.105265743731E-15 v2sigmaaabb = -0.526328718655E-16 v2sigmaab2 = -0.210531487462E-15 v2sigmaabbb = -0.105265743731E-15 v2sigmabb2 = -0.526328718655E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.204845328577E+03 vrhoa = -0.139570172131E+00 vrhob = -0.139570172131E+00 vsigmaaa = 0.609549582413E-08 vsigmaab = 0.121909916483E-07 vsigmabb = 0.609549582413E-08 v2rhoa2 = -0.845856478622E-05 v2rhoab = -0.379435495181E-04 v2rhob2 = -0.845856478622E-05 v2rhoasigmaaa = 0.183107776239E-11 v2rhoasigmaab = 0.366215552479E-11 v2rhoasigmabb = 0.183107776239E-11 v2rhobsigmaaa = 0.183107776239E-11 v2rhobsigmaab = 0.366215552479E-11 v2rhobsigmabb = 0.183107776239E-11 v2sigmaaa2 = -0.402310862302E-18 v2sigmaaaab = -0.804621724604E-18 v2sigmaaabb = -0.402310862302E-18 v2sigmaab2 = -0.160924344921E-17 v2sigmaabbb = -0.804621724604E-18 v2sigmabb2 = -0.402310862302E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.257202574589E-01 vrhoa = -0.866997760784E-01 vrhob = -0.866997760784E-01 vsigmaaa = 0.582853357983E-02 vsigmaab = 0.116570671597E-01 vsigmabb = 0.582853357983E-02 v2rhoa2 = 0.728321951048E-01 v2rhoab = -0.756102345474E-01 v2rhob2 = 0.728321951048E-01 v2rhoasigmaaa = -0.305698872548E-02 v2rhoasigmaab = -0.611397745095E-02 v2rhoasigmabb = -0.305698872548E-02 v2rhobsigmaaa = -0.305698872548E-02 v2rhobsigmaab = -0.611397745095E-02 v2rhobsigmabb = -0.305698872548E-02 v2sigmaaa2 = -0.233980425019E-02 v2sigmaaaab = -0.467960850038E-02 v2sigmaaabb = -0.233980425019E-02 v2sigmaab2 = -0.935921700077E-02 v2sigmaabbb = -0.467960850038E-02 v2sigmabb2 = -0.233980425019E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.192839940466E+05 vrhoa = -0.192144028270E+00 vrhob = -0.192144028270E+00 vsigmaaa = 0.844177976352E-09 vsigmaab = 0.168835595270E-08 vsigmabb = 0.844177976352E-09 v2rhoa2 = 0.930079636518E-06 v2rhoab = -0.112362987226E-05 v2rhob2 = 0.930079636518E-06 v2rhoasigmaaa = -0.106185890697E-13 v2rhoasigmaab = -0.212371781394E-13 v2rhoasigmabb = -0.106185890697E-13 v2rhobsigmaaa = -0.106185890697E-13 v2rhobsigmaab = -0.212371781394E-13 v2rhobsigmabb = -0.106185890697E-13 v2sigmaaa2 = -0.216237891268E-21 v2sigmaaaab = -0.432475782536E-21 v2sigmaaabb = -0.216237891268E-21 v2sigmaab2 = -0.864951565071E-21 v2sigmaabbb = -0.432475782536E-21 v2sigmabb2 = -0.216237891268E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.621606173598E+04 vrhoa = -0.145186193191E+00 vrhob = -0.145186193191E+00 vsigmaaa = 0.239893933515E-10 vsigmaab = 0.479787867030E-10 vsigmabb = 0.239893933515E-10 v2rhoa2 = -0.415550006172E-06 v2rhoab = -0.137798903649E-05 v2rhob2 = -0.415550006172E-06 v2rhoasigmaaa = 0.270195164309E-15 v2rhoasigmaab = 0.540390328617E-15 v2rhoasigmabb = 0.270195164309E-15 v2rhobsigmaaa = 0.270195164309E-15 v2rhobsigmaab = 0.540390328617E-15 v2rhobsigmabb = 0.270195164309E-15 v2sigmaaa2 = -0.210724100250E-24 v2sigmaaaab = -0.421448200501E-24 v2sigmaaabb = -0.210724100250E-24 v2sigmaab2 = -0.842896401002E-24 v2sigmaabbb = -0.421448200501E-24 v2sigmabb2 = -0.210724100250E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.103495051751E-01 vrhoa = -0.808320886304E-01 vrhob = -0.808320886304E-01 vsigmaaa = 0.782485884453E-02 vsigmaab = 0.156497176891E-01 vsigmabb = 0.782485884453E-02 v2rhoa2 = 0.974468235880E-02 v2rhoab = -0.195273591427E+00 v2rhob2 = 0.974468235880E-02 v2rhoasigmaaa = 0.120240976646E-01 v2rhoasigmaab = 0.240481953292E-01 v2rhoasigmabb = 0.120240976646E-01 v2rhobsigmaaa = 0.120240976646E-01 v2rhobsigmaab = 0.240481953292E-01 v2rhobsigmabb = 0.120240976646E-01 v2sigmaaa2 = -0.914758040599E-02 v2sigmaaaab = -0.182951608120E-01 v2sigmaaabb = -0.914758040599E-02 v2sigmaab2 = -0.365903216240E-01 v2sigmaabbb = -0.182951608120E-01 v2sigmabb2 = -0.914758040599E-02 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149930438056E+00 vrhoa = -0.472559970726E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.632520331340E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130590959396E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.735327076770E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.147821297915E+00 vrhoa = -0.480325520180E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.608456906274E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.815520844173E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.681211100497E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.596933203014E-01 vrhoa = -0.494521116430E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.163547485507E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.918226192391E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.752364152605E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.134201626930E-03 vrhoa = -0.113336793038E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.418957314771E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.639691764043E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.192576380057E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.466827360026E+01 vrhoa = -0.911386831086E-01 vrhob = -0.914525751657E-01 vsigmaaa = 0.195526696493E-06 vsigmaab = 0.391053392985E-06 vsigmabb = 0.195526696493E-06 v2rhoa2 = -0.535201657866E-03 v2rhoab = -0.850604423798E-03 v2rhob2 = -0.538228029079E-03 v2rhoasigmaaa = 0.214289755089E-08 v2rhoasigmaab = 0.428579510177E-08 v2rhoasigmabb = 0.214289755089E-08 v2rhobsigmaaa = 0.215378864780E-08 v2rhobsigmaab = 0.430757729559E-08 v2rhobsigmabb = 0.215378864780E-08 v2sigmaaa2 = -0.128838364018E-13 v2sigmaaaab = -0.257676728036E-13 v2sigmaaabb = -0.128838364018E-13 v2sigmaab2 = -0.515353456071E-13 v2sigmaabbb = -0.257676728036E-13 v2sigmabb2 = -0.128838364018E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.184442072405E+01 vrhoa = -0.814334534280E-01 vrhob = -0.820182123795E-01 vsigmaaa = 0.510839298939E-06 vsigmaab = 0.102167859788E-05 vsigmabb = 0.510839298939E-06 v2rhoa2 = -0.124297349784E-02 v2rhoab = -0.183505806584E-02 v2rhob2 = -0.125767116982E-02 v2rhoasigmaaa = 0.134850158624E-07 v2rhoasigmaab = 0.269700317248E-07 v2rhoasigmabb = 0.134850158624E-07 v2rhobsigmaaa = 0.136189478240E-07 v2rhobsigmaab = 0.272378956480E-07 v2rhobsigmabb = 0.136189478240E-07 v2sigmaaa2 = -0.216571369852E-12 v2sigmaaaab = -0.433142739704E-12 v2sigmaaabb = -0.216571369852E-12 v2sigmaab2 = -0.866285479407E-12 v2sigmaabbb = -0.433142739704E-12 v2sigmabb2 = -0.216571369852E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.416748767197E-02 vrhoa = -0.595487649525E-01 vrhob = -0.658275108773E-01 vsigmaaa = 0.500446791291E-02 vsigmaab = 0.100089358258E-01 vsigmabb = 0.500446791291E-02 v2rhoa2 = -0.254320619062E+00 v2rhoab = -0.454911463637E+00 v2rhob2 = -0.296322781759E+00 v2rhoasigmaaa = 0.376458611019E-01 v2rhoasigmaab = 0.752917222037E-01 v2rhoasigmabb = 0.376458611019E-01 v2rhobsigmaaa = 0.432477759464E-01 v2rhobsigmaab = 0.864955518927E-01 v2rhobsigmabb = 0.432477759464E-01 v2sigmaaa2 = -0.873874773980E-02 v2sigmaaaab = -0.174774954796E-01 v2sigmaaabb = -0.873874773980E-02 v2sigmaab2 = -0.349549909592E-01 v2sigmaabbb = -0.174774954796E-01 v2sigmabb2 = -0.873874773980E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.446674124729E-02 vrhoa = -0.576230218023E-01 vrhob = -0.884299955306E-01 vsigmaaa = 0.565507026894E-01 vsigmaab = 0.113101405379E+00 vsigmabb = 0.565507026894E-01 v2rhoa2 = 0.211475716365E+00 v2rhoab = -0.313442480821E+00 v2rhob2 = 0.661715882717E+00 v2rhoasigmaaa = -0.366634765948E+00 v2rhoasigmaab = -0.733269531896E+00 v2rhoasigmabb = -0.366634765948E+00 v2rhobsigmaaa = -0.183738128575E+00 v2rhobsigmaab = -0.367476257149E+00 v2rhobsigmabb = -0.183738128575E+00 v2sigmaaa2 = -0.113703722438E+01 v2sigmaaaab = -0.227407444876E+01 v2sigmaaabb = -0.113703722438E+01 v2sigmaab2 = -0.454814889752E+01 v2sigmaabbb = -0.227407444876E+01 v2sigmabb2 = -0.113703722438E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.853822762402E+01 vrhoa = -0.136330468738E+00 vrhob = -0.137562342876E+00 vsigmaaa = 0.397018264645E-05 vsigmaab = 0.794036529289E-05 vsigmabb = 0.397018264645E-05 v2rhoa2 = 0.505383535819E-03 v2rhoab = -0.719176570320E-03 v2rhob2 = 0.520080723382E-03 v2rhoasigmaaa = 0.220509385365E-09 v2rhoasigmaab = 0.441018770730E-09 v2rhoasigmabb = 0.220509385365E-09 v2rhobsigmaaa = 0.606911398719E-09 v2rhobsigmaab = 0.121382279744E-08 v2rhobsigmabb = 0.606911398719E-09 v2sigmaaa2 = -0.518845125296E-11 v2sigmaaaab = -0.103769025059E-10 v2sigmaaabb = -0.518845125296E-11 v2sigmaab2 = -0.207538050118E-10 v2sigmaabbb = -0.103769025059E-10 v2sigmabb2 = -0.518845125296E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.615277551535E+01 vrhoa = -0.133907518541E+00 vrhob = -0.133907518541E+00 vsigmaaa = 0.414743637478E-05 vsigmaab = 0.829487274956E-05 vsigmabb = 0.414743637478E-05 v2rhoa2 = 0.435534219905E-03 v2rhoab = -0.969294804880E-03 v2rhob2 = 0.435534219905E-03 v2rhoasigmaaa = 0.125079346911E-07 v2rhoasigmaab = 0.250158693823E-07 v2rhoasigmabb = 0.125079346911E-07 v2rhobsigmaaa = 0.125079346911E-07 v2rhobsigmaab = 0.250158693823E-07 v2rhobsigmabb = 0.125079346911E-07 v2sigmaaa2 = -0.710218297869E-11 v2sigmaaaab = -0.142043659574E-10 v2sigmaaabb = -0.710218297869E-11 v2sigmaab2 = -0.284087319147E-10 v2sigmaabbb = -0.142043659574E-10 v2sigmabb2 = -0.710218297869E-11 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.513978017858E-02 vrhoa = -0.677801008926E-01 vrhob = -0.720903652109E-01 vsigmaaa = 0.723862883206E-02 vsigmaab = 0.144772576641E-01 vsigmabb = 0.723862883206E-02 v2rhoa2 = -0.172744794034E+00 v2rhoab = -0.396171978594E+00 v2rhob2 = -0.188314565988E+00 v2rhoasigmaaa = 0.403167927387E-01 v2rhoasigmaab = 0.806335854774E-01 v2rhoasigmabb = 0.403167927387E-01 v2rhobsigmaaa = 0.445643432070E-01 v2rhobsigmaab = 0.891286864140E-01 v2rhobsigmabb = 0.445643432070E-01 v2sigmaaa2 = -0.149411369506E-01 v2sigmaaaab = -0.298822739012E-01 v2sigmaaabb = -0.149411369506E-01 v2sigmaab2 = -0.597645478025E-01 v2sigmaabbb = -0.298822739012E-01 v2sigmabb2 = -0.149411369506E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.203181802597E-02 vrhoa = -0.608626957301E-01 vrhob = -0.779575998152E-01 vsigmaaa = 0.578479124549E-01 vsigmaab = 0.115695824910E+00 vsigmabb = 0.578479124549E-01 v2rhoa2 = 0.152335258351E-01 v2rhoab = -0.720403954936E+00 v2rhob2 = 0.952448412124E-01 v2rhoasigmaaa = 0.224592118966E+00 v2rhoasigmaab = 0.449184237932E+00 v2rhoasigmabb = 0.224592118966E+00 v2rhobsigmaaa = 0.517340140054E+00 v2rhobsigmaab = 0.103468028011E+01 v2rhobsigmabb = 0.517340140054E+00 v2sigmaaa2 = -0.238365551254E+01 v2sigmaaaab = -0.476731102509E+01 v2sigmaaabb = -0.238365551254E+01 v2sigmaab2 = -0.953462205018E+01 v2sigmaabbb = -0.476731102509E+01 v2sigmabb2 = -0.238365551254E+01 libxc-3.0.0/testsuite/df_repo/gga_c_lyp.data0000664000175000017500000004705412706113517016001 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.179175399535E+00 vrhoa = -0.567254370239E-01 vrhob = -0.567254370239E-01 vsigmaaa = 0.603063052247E-04 vsigmaab = 0.562668577012E-04 vsigmabb = 0.603063052247E-04 v2rhoa2 = 0.133393844920E-01 v2rhoab = -0.152396936370E-01 v2rhob2 = 0.133393844920E-01 v2rhoasigmaaa = -0.139567528486E-03 v2rhoasigmaab = -0.291609267169E-04 v2rhoasigmabb = 0.811155700026E-04 v2rhobsigmaaa = 0.811155700026E-04 v2rhobsigmaab = -0.291609267169E-04 v2rhobsigmabb = -0.139567528486E-03 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.178874704439E+00 vrhoa = -0.568743789287E-01 vrhob = -0.568743789287E-01 vsigmaaa = 0.603063052247E-04 vsigmaab = 0.562668577012E-04 vsigmabb = 0.603063052247E-04 v2rhoa2 = 0.138019299001E-01 v2rhoab = -0.154679607816E-01 v2rhob2 = 0.138019299001E-01 v2rhoasigmaaa = -0.139567528486E-03 v2rhoasigmaab = -0.291609267169E-04 v2rhoasigmabb = 0.811155700026E-04 v2rhobsigmaaa = 0.811155700026E-04 v2rhobsigmaab = -0.291609267169E-04 v2rhobsigmabb = -0.139567528486E-03 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.148704448499E+00 vrhoa = -0.607218516385E-01 vrhob = -0.607218516385E-01 vsigmaaa = 0.741080708899E-04 vsigmaab = 0.701383136250E-04 vsigmabb = 0.741080708899E-04 v2rhoa2 = 0.303235212020E-01 v2rhoab = -0.246964871909E-01 v2rhob2 = 0.303235212020E-01 v2rhoasigmaaa = -0.192341863313E-03 v2rhoasigmaab = -0.411266458866E-04 v2rhoasigmabb = 0.111052541885E-03 v2rhobsigmaaa = 0.111052541885E-03 v2rhobsigmaab = -0.411266458866E-04 v2rhobsigmabb = -0.192341863313E-03 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.465024100803E-02 vrhoa = -0.610987646298E-01 vrhob = -0.610987646298E-01 vsigmaaa = 0.694062751783E-02 vsigmaab = 0.876388739167E-02 vsigmabb = 0.694062751783E-02 v2rhoa2 = 0.939780887292E+00 v2rhoab = -0.498868805878E+00 v2rhob2 = 0.939780887292E+00 v2rhoasigmaaa = -0.228361811495E+00 v2rhoasigmaab = -0.807965355076E-01 v2rhoasigmabb = 0.107205512562E+00 v2rhobsigmaaa = 0.107205512562E+00 v2rhobsigmaab = -0.807965355076E-01 v2rhobsigmabb = -0.228361811495E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.237638430952E+03 vrhoa = -0.665993271139E-01 vrhob = -0.665993271139E-01 vsigmaaa = 0.540555769454E-09 vsigmaab = 0.260773591409E-09 vsigmabb = 0.540555769454E-09 v2rhoa2 = 0.144305866044E-04 v2rhoab = -0.146537621392E-04 v2rhob2 = 0.144305866044E-04 v2rhoasigmaaa = -0.158850198364E-11 v2rhoasigmaab = -0.124882367057E-12 v2rhoasigmabb = 0.108678004324E-11 v2rhobsigmaaa = 0.108678004324E-11 v2rhobsigmaab = -0.124882367057E-12 v2rhobsigmabb = -0.158850198364E-11 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.237638419413E+03 vrhoa = -0.665993325023E-01 vrhob = -0.665993325023E-01 vsigmaaa = 0.540555769454E-09 vsigmaab = 0.260773591409E-09 vsigmabb = 0.540555769454E-09 v2rhoa2 = 0.144306117017E-04 v2rhoab = -0.146537792037E-04 v2rhob2 = 0.144306117017E-04 v2rhoasigmaaa = -0.158850198364E-11 v2rhoasigmaab = -0.124882367057E-12 v2rhoasigmabb = 0.108678004324E-11 v2rhobsigmaaa = 0.108678004324E-11 v2rhobsigmaab = -0.124882367057E-12 v2rhobsigmabb = -0.158850198364E-11 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.204955819468E+03 vrhoa = -0.697313972428E-01 vrhob = -0.697313972428E-01 vsigmaaa = 0.658117255270E-09 vsigmaab = 0.319515846955E-09 vsigmabb = 0.658117255270E-09 v2rhoa2 = 0.328352356048E-04 v2rhoab = -0.277614126197E-04 v2rhob2 = 0.328352356048E-04 v2rhoasigmaaa = -0.217196289305E-11 v2rhoasigmaab = -0.172301824814E-12 v2rhoasigmabb = 0.148472344173E-11 v2rhobsigmaaa = 0.148472344173E-11 v2rhobsigmaab = -0.172301824814E-12 v2rhobsigmabb = -0.217196289305E-11 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.216471443930E-01 vrhoa = -0.526995644881E-01 vrhob = -0.526995644881E-01 vsigmaaa = 0.127229458316E-02 vsigmaab = 0.145290124256E-02 vsigmabb = 0.127229458316E-02 v2rhoa2 = 0.134806861660E+00 v2rhoab = -0.118221268828E+00 v2rhob2 = 0.134806861660E+00 v2rhoasigmaaa = -0.160681338920E-01 v2rhoasigmaab = -0.472571671370E-02 v2rhoasigmabb = 0.827564425842E-02 v2rhobsigmaaa = 0.827564425842E-02 v2rhobsigmaab = -0.472571671370E-02 v2rhobsigmabb = -0.160681338920E-01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.712575807209E+04 vrhoa = -0.674210020682E-01 vrhob = -0.674210020682E-01 vsigmaaa = 0.190814948140E-11 vsigmaab = 0.816481365419E-12 vsigmabb = 0.190814948140E-11 v2rhoa2 = 0.495469678644E-06 v2rhoab = -0.497965254694E-06 v2rhob2 = 0.495469678644E-06 v2rhoasigmaaa = -0.196249114596E-15 v2rhoasigmaab = -0.130135394800E-16 v2rhoasigmabb = 0.136188177073E-15 v2rhobsigmaaa = 0.136188177073E-15 v2rhobsigmaab = -0.130135394800E-16 v2rhobsigmabb = -0.196249114596E-15 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.615255831041E+04 vrhoa = -0.703265205307E-01 vrhob = -0.703265205307E-01 vsigmaaa = 0.233162530668E-11 vsigmaab = 0.100028081622E-11 vsigmabb = 0.233162530668E-11 v2rhoa2 = 0.110943737062E-05 v2rhoab = -0.946187279564E-06 v2rhob2 = 0.110943737062E-05 v2rhoasigmaaa = -0.270252437366E-15 v2rhoasigmaab = -0.179871585341E-16 v2rhoasigmabb = 0.187490309515E-15 v2rhobsigmaaa = 0.187490309515E-15 v2rhobsigmaab = -0.179871585341E-16 v2rhobsigmabb = -0.270252437366E-15 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.106605459023E-01 vrhoa = -0.547299644084E-01 vrhob = -0.547299644084E-01 vsigmaaa = 0.303386607339E-02 vsigmaab = 0.365209975632E-02 vsigmabb = 0.303386607339E-02 v2rhoa2 = 0.346499910453E+00 v2rhoab = -0.239377906462E+00 v2rhob2 = 0.346499910453E+00 v2rhoasigmaaa = -0.624221561613E-01 v2rhoasigmaab = -0.201987433700E-01 v2rhoasigmabb = 0.307385926277E-01 v2rhobsigmaaa = 0.307385926277E-01 v2rhobsigmaab = -0.201987433700E-01 v2rhobsigmabb = -0.624221561613E-01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.903966286601E+01 vrhoa = -0.759264713358E-01 vrhob = -0.784370481382E-01 vsigmaaa = 0.907992031805E-07 vsigmaab = 0.581118313258E-07 vsigmabb = 0.100370432217E-06 v2rhoa2 = 0.141362773226E-02 v2rhoab = -0.105147646057E-02 v2rhob2 = 0.150485268125E-02 v2rhoasigmaaa = -0.565167905921E-08 v2rhoasigmaab = -0.515378386013E-09 v2rhoasigmabb = 0.376492504615E-08 v2rhobsigmaaa = 0.384361243685E-08 v2rhobsigmaab = -0.747058939790E-09 v2rhobsigmabb = -0.588190678666E-08 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.402158795173E+01 vrhoa = -0.762734644914E-01 vrhob = -0.830226435821E-01 vsigmaaa = 0.301052145436E-06 vsigmaab = 0.220298633297E-06 vsigmabb = 0.369624286402E-06 v2rhoa2 = 0.331769729999E-02 v2rhoab = -0.248438749270E-02 v2rhob2 = 0.384280348438E-02 v2rhoasigmaaa = -0.398359773843E-07 v2rhoasigmaab = -0.335415277613E-08 v2rhoasigmabb = 0.263970784129E-07 v2rhobsigmaaa = 0.275886078235E-07 v2rhobsigmaab = -0.685474898360E-08 v2rhobsigmabb = -0.433118929134E-07 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.535812609335E-02 vrhoa = -0.428946532738E-01 vrhob = -0.100396349615E+00 vsigmaaa = 0.178546727213E-02 vsigmaab = 0.678262565697E-02 vsigmabb = 0.827650024238E-02 v2rhoa2 = 0.309477814856E+00 v2rhoab = -0.329371433841E+00 v2rhob2 = 0.162055387526E+01 v2rhoasigmaaa = -0.781343180939E-01 v2rhoasigmaab = -0.432850540037E-02 v2rhoasigmabb = 0.363514849034E-01 v2rhobsigmaaa = 0.732832606483E-01 v2rhobsigmaab = -0.108581862510E+00 v2rhobsigmabb = -0.179156926286E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.303154148293E-02 vrhoa = -0.244020499979E-01 vrhob = -0.783890652209E-01 vsigmaaa = -0.352365411226E-02 vsigmaab = 0.373879285446E-01 vsigmabb = 0.434388664083E-01 v2rhoa2 = 0.202330890903E+00 v2rhoab = -0.536912334084E+00 v2rhob2 = 0.182166278214E+01 v2rhoasigmaaa = -0.992049673308E-01 v2rhoasigmaab = -0.485780496011E-01 v2rhoasigmabb = -0.158164241941E+00 v2rhobsigmaaa = 0.340893479361E+00 v2rhobsigmaab = -0.162192597781E+01 v2rhobsigmabb = -0.154746697775E+01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.608750998131E+01 vrhoa = -0.643435848234E-01 vrhob = -0.656377677365E-01 vsigmaaa = 0.202448437183E-06 vsigmaab = 0.140789565804E-06 vsigmabb = 0.237924154032E-06 v2rhoa2 = 0.644965086508E-03 v2rhoab = -0.630065421347E-03 v2rhob2 = 0.684494690431E-03 v2rhoasigmaaa = -0.207590458741E-07 v2rhoasigmaab = -0.182473154038E-08 v2rhoasigmabb = 0.137746587331E-07 v2rhobsigmaaa = 0.142543841876E-07 v2rhobsigmaab = -0.323521094196E-08 v2rhobsigmabb = -0.221599858116E-07 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.485826625474E+01 vrhoa = -0.653859880589E-01 vrhob = -0.653239498026E-01 vsigmaaa = 0.314305582522E-06 vsigmaab = 0.205017935750E-06 vsigmabb = 0.314305582522E-06 v2rhoa2 = 0.932011907377E-03 v2rhoab = -0.845990806989E-03 v2rhob2 = 0.927946564209E-03 v2rhoasigmaaa = -0.375898792310E-07 v2rhoasigmaab = -0.455264241776E-08 v2rhoasigmabb = 0.244483769850E-07 v2rhobsigmaaa = 0.244483769850E-07 v2rhobsigmaab = -0.455264241776E-08 v2rhobsigmabb = -0.375898792310E-07 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.634688010938E-02 vrhoa = -0.486068357646E-01 vrhob = -0.739949355207E-01 vsigmaaa = 0.305337986175E-02 vsigmaab = 0.641200968640E-02 vsigmabb = 0.698202739086E-02 v2rhoa2 = 0.433585531118E+00 v2rhoab = -0.365108886112E+00 v2rhob2 = 0.100038106732E+01 v2rhoasigmaaa = -0.102735565156E+00 v2rhoasigmaab = -0.181538750084E-01 v2rhoasigmabb = 0.501849138748E-01 v2rhobsigmaaa = 0.732361795124E-01 v2rhobsigmaab = -0.824126803195E-01 v2rhobsigmabb = -0.165270268130E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.172301075975E-02 vrhoa = -0.294822900234E-01 vrhob = -0.766946918598E-01 vsigmaaa = 0.127140367254E-02 vsigmaab = 0.519446045760E-01 vsigmabb = 0.608118658277E-01 v2rhoa2 = 0.427000673980E+00 v2rhoab = -0.671140471911E+00 v2rhob2 = 0.300158916489E+01 v2rhoasigmaaa = -0.631566175836E+00 v2rhoasigmaab = -0.540623931547E-01 v2rhoasigmabb = -0.252818541902E-02 v2rhobsigmaaa = 0.988123041938E+00 v2rhobsigmaab = -0.292607572225E+01 v2rhobsigmabb = -0.333300175870E+01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-3.0.0/testsuite/df_repo/lda_c_pz.data0000664000175000017500000004705312706113517015627 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.275576598637E+00 vrhoa = -0.898549308454E-01 vrhob = -0.898549308454E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.164699121751E-01 v2rhoab = -0.219008166659E-01 v2rhob2 = 0.164699121751E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.275576598637E+00 vrhoa = -0.898549308454E-01 vrhob = -0.898549308454E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.164699121751E-01 v2rhoab = -0.219008166659E-01 v2rhob2 = 0.164699121751E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.239860597689E+00 vrhoa = -0.887018679444E-01 vrhob = -0.887018679444E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.183759264066E-01 v2rhoab = -0.245040566492E-01 v2rhob2 = 0.183759264066E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.101115878931E-01 vrhoa = -0.645883881441E-01 vrhob = -0.645883881441E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.220271586641E+00 v2rhoab = -0.302589888112E+00 v2rhob2 = 0.220271586641E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.534484419511E+03 vrhoa = -0.158618496504E+00 vrhob = -0.158618496504E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.310826615168E-04 v2rhoab = -0.367568997987E-04 v2rhob2 = 0.310826615168E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.534484419511E+03 vrhoa = -0.158618496504E+00 vrhob = -0.158618496504E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.310826615168E-04 v2rhoab = -0.367568997987E-04 v2rhob2 = 0.310826615168E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.471272856619E+03 vrhoa = -0.157415820108E+00 vrhob = -0.157415820108E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.346518058416E-04 v2rhoab = -0.410319530618E-04 v2rhob2 = 0.346518058416E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.340180801304E-01 vrhoa = -0.731839837331E-01 vrhob = -0.731839837331E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.844874748431E-01 v2rhoab = -0.117027949768E+00 v2rhob2 = 0.844874748431E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.194053922825E+05 vrhoa = -0.193356581751E+00 vrhob = -0.193356581751E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.133301546780E-05 v2rhoab = -0.152755392377E-05 v2rhob2 = 0.133301546780E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.170923965495E+05 vrhoa = -0.192117951697E+00 vrhob = -0.192117951697E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.149198951158E-05 v2rhoab = -0.171131903398E-05 v2rhob2 = 0.149198951158E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.183776320888E-01 vrhoa = -0.686130203036E-01 vrhob = -0.686130203036E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.136277830478E+00 v2rhoab = -0.190627548224E+00 v2rhob2 = 0.136277830478E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.150623736304E+00 vrhoa = -0.475749572683E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.134925763779E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.150623736304E+00 vrhoa = -0.475749572683E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.134925763779E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.127013319259E+00 vrhoa = -0.468485924747E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.156717879356E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.153351792183E-02 vrhoa = -0.300428464030E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.653711881171E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.191466615417E+02 vrhoa = -0.126718515579E+00 vrhob = -0.127893872437E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.519837169783E-03 v2rhoab = -0.648951795770E-03 v2rhob2 = 0.533005724246E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.847966726388E+01 vrhoa = -0.118689256817E+00 vrhob = -0.121016447321E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.100782705799E-02 v2rhoab = -0.129204915717E-02 v2rhob2 = 0.106274642401E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.131923893912E-01 vrhoa = -0.594644299138E-01 vrhob = -0.742843103640E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.127234753062E+00 v2rhoab = -0.241546731589E+00 v2rhob2 = 0.244260283475E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.544482721650E-02 vrhoa = -0.454638876967E-01 vrhob = -0.841880179853E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.109439665854E+00 v2rhoab = -0.444292481861E+00 v2rhob2 = 0.783241629952E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.111449390609E+02 vrhoa = -0.121416128339E+00 vrhob = -0.123267881151E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.808656486686E-03 v2rhoab = -0.102614314649E-02 v2rhob2 = 0.842702808700E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.884035822245E+01 vrhoa = -0.120224414500E+00 vrhob = -0.120224414500E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.100004983178E-02 v2rhoab = -0.124763782935E-02 v2rhob2 = 0.100004983178E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.129473179843E-01 vrhoa = -0.620700119522E-01 vrhob = -0.706816901297E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.150018424149E+00 v2rhoab = -0.247369456267E+00 v2rhob2 = 0.219063831018E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.358997585489E-02 vrhoa = -0.468661877874E-01 vrhob = -0.731782746282E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.218577885080E+00 v2rhoab = -0.646538277526E+00 v2rhob2 = 0.867717298846E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-3.0.0/testsuite/df_repo/lda_c_vwn_rpa.data0000664000175000017500000004705312706113517016652 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.349971804373E+00 vrhoa = -0.112182056089E+00 vrhob = -0.112182056089E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.125073604380E-01 v2rhoab = -0.180852441120E-01 v2rhob2 = 0.125073604380E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.349971804373E+00 vrhoa = -0.112182056089E+00 vrhob = -0.112182056089E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.125073604380E-01 v2rhoab = -0.180852441120E-01 v2rhob2 = 0.125073604380E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.305331202145E+00 vrhoa = -0.110996751347E+00 vrhob = -0.110996751347E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.139658271595E-01 v2rhoab = -0.202709357125E-01 v2rhob2 = 0.139658271595E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.135062242445E-01 vrhoa = -0.851221079723E-01 vrhob = -0.851221079723E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.161243063381E+00 v2rhoab = -0.260529910537E+00 v2rhob2 = 0.161243063381E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.616414180105E+03 vrhoa = -0.181382595551E+00 vrhob = -0.181382595551E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.221260868588E-04 v2rhoab = -0.277997242116E-04 v2rhob2 = 0.221260868588E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.616414180105E+03 vrhoa = -0.181382595551E+00 vrhob = -0.181382595551E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.221260868588E-04 v2rhoab = -0.277997242116E-04 v2rhob2 = 0.221260868588E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.544096954988E+03 vrhoa = -0.180180028059E+00 vrhob = -0.180180028059E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.246887796092E-04 v2rhoab = -0.310684502489E-04 v2rhob2 = 0.246887796092E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.447303809292E-01 vrhoa = -0.947616225987E-01 vrhob = -0.947616225987E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.641645280793E-01 v2rhoab = -0.989737282427E-01 v2rhob2 = 0.641645280793E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.218176486145E+05 vrhoa = -0.216110716113E+00 vrhob = -0.216110716113E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.928781952796E-06 v2rhoab = -0.112325680418E-05 v2rhob2 = 0.928781952796E-06 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.192316008832E+05 vrhoa = -0.214872492244E+00 vrhob = -0.214872492244E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.104021134253E-05 v2rhoab = -0.125946873167E-05 v2rhob2 = 0.104021134253E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.243778573127E-01 vrhoa = -0.898249491466E-01 vrhob = -0.898249491466E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.102674048027E+00 v2rhoab = -0.161991045812E+00 v2rhob2 = 0.102674048027E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.226572455226E+00 vrhoa = -0.696300107524E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.141835441525E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.226572455226E+00 vrhoa = -0.696300107524E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.141835441525E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.191943741044E+00 vrhoa = -0.688654324023E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.165186470178E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.263502530841E-02 vrhoa = -0.499022442746E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.795426744938E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.228426570385E+02 vrhoa = -0.149597421494E+00 vrhob = -0.150490334370E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.379966004438E-03 v2rhoab = -0.507893349810E-03 v2rhob2 = 0.390097953941E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.102211380123E+02 vrhoa = -0.141671472141E+00 vrhob = -0.143455382380E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.741686147163E-03 v2rhoab = -0.102100217702E-02 v2rhob2 = 0.784353256853E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.176275882873E-01 vrhoa = -0.816985545468E-01 vrhob = -0.936725006686E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.900615404426E-01 v2rhoab = -0.208635792884E+00 v2rhob2 = 0.184171240319E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.756937583935E-02 vrhoa = -0.681479546460E-01 vrhob = -0.999798510193E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.755043006977E-01 v2rhoab = -0.411777663200E+00 v2rhob2 = 0.674042059170E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.133861697298E+02 vrhoa = -0.144355807714E+00 vrhob = -0.145770933057E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.593780503248E-03 v2rhoab = -0.808216427806E-03 v2rhob2 = 0.620144399044E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.106498319979E+02 vrhoa = -0.142938186954E+00 vrhob = -0.142938186954E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.736748088158E-03 v2rhoab = -0.985412092064E-03 v2rhob2 = 0.736748088158E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.172614567022E-01 vrhoa = -0.837402607886E-01 vrhob = -0.906950168735E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.107869454021E+00 v2rhoab = -0.213289389793E+00 v2rhob2 = 0.163291946501E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.495307468553E-02 vrhoa = -0.683765949187E-01 vrhob = -0.896782469545E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.146529818145E+00 v2rhoab = -0.568495409612E+00 v2rhob2 = 0.684785645919E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-3.0.0/testsuite/df_repo/gga_xc_edf1.data0000664000175000017500000004705312706113517016203 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.410271047495E+01 vrhoa = -0.159316635401E+01 vrhob = -0.159316635401E+01 vsigmaaa = -0.375008733521E-03 vsigmaab = 0.751922016686E-04 vsigmabb = -0.375008733521E-03 v2rhoa2 = -0.286557001073E+00 v2rhoab = -0.150616809336E-01 v2rhob2 = -0.286557001073E+00 v2rhoasigmaaa = 0.170398824729E-03 v2rhoasigmaab = -0.389687448457E-04 v2rhoasigmabb = 0.108792208968E-03 v2rhobsigmaaa = 0.108792208968E-03 v2rhobsigmaab = -0.389687448457E-04 v2rhobsigmabb = 0.170398824729E-03 v2sigmaaa2 = -0.310350597338E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.310350597338E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.410394050371E+01 vrhoa = -0.159266517717E+01 vrhob = -0.159266517717E+01 vsigmaaa = -0.421988604932E-03 vsigmaab = 0.751922016686E-04 vsigmabb = -0.421988604932E-03 v2rhoa2 = -0.287027792883E+00 v2rhoab = -0.153681048228E-01 v2rhob2 = -0.287027792883E+00 v2rhoasigmaaa = 0.273462094370E-03 v2rhoasigmaab = -0.389687448457E-04 v2rhoasigmabb = 0.108792208968E-03 v2rhobsigmaaa = 0.108792208968E-03 v2rhobsigmaab = -0.389687448457E-04 v2rhobsigmabb = 0.273462094370E-03 v2sigmaaa2 = -0.248311168770E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.248311168770E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.353317167215E+01 vrhoa = -0.149437801875E+01 vrhob = -0.149437801875E+01 vsigmaaa = -0.101133587566E-02 vsigmaab = 0.937291761387E-04 vsigmabb = -0.101133587566E-02 v2rhoa2 = -0.370527977942E+00 v2rhoab = -0.270792723659E-01 v2rhob2 = -0.370527977942E+00 v2rhoasigmaaa = 0.113824537120E-02 v2rhoasigmaab = -0.549593870329E-04 v2rhoasigmabb = 0.148957427973E-03 v2rhobsigmaaa = 0.148957427973E-03 v2rhobsigmaab = -0.549593870329E-04 v2rhobsigmabb = 0.113824537120E-02 v2sigmaaa2 = -0.638874542644E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.638874542644E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.892778843038E-01 vrhoa = -0.559742833843E+00 vrhob = -0.559742833843E+00 vsigmaaa = -0.485966591860E-01 vsigmaab = 0.117226935035E-01 vsigmabb = -0.485966591860E-01 v2rhoa2 = -0.289221220665E+01 v2rhoab = -0.589148566953E+00 v2rhob2 = -0.289221220665E+01 v2rhoasigmaaa = 0.543812216100E+00 v2rhoasigmaab = -0.108132011753E+00 v2rhoasigmabb = 0.144351074329E+00 v2rhobsigmaaa = 0.144351074329E+00 v2rhobsigmaab = -0.108132011753E+00 v2rhobsigmabb = 0.543812216100E+00 v2sigmaaa2 = 0.100982248283E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.100982248283E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.422906921230E+05 vrhoa = -0.156380064438E+02 vrhob = -0.156380064438E+02 vsigmaaa = -0.415054723635E-07 vsigmaab = 0.348884492157E-09 vsigmabb = -0.415054723635E-07 v2rhoa2 = -0.286795150729E-02 v2rhoab = -0.137117509373E-04 v2rhob2 = -0.286795150729E-02 v2rhoasigmaaa = 0.291541680912E-10 v2rhoasigmaab = -0.167064055905E-12 v2rhoasigmabb = 0.145502102912E-11 v2rhobsigmaaa = 0.145502102912E-11 v2rhobsigmaab = -0.167064055905E-12 v2rhobsigmabb = 0.291541680912E-10 v2sigmaaa2 = -0.246921126931E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.246921126931E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.422906928338E+05 vrhoa = -0.156380061820E+02 vrhob = -0.156380061820E+02 vsigmaaa = -0.415056847009E-07 vsigmaab = 0.348884492157E-09 vsigmabb = -0.415056847009E-07 v2rhoa2 = -0.286795182240E-02 v2rhoab = -0.137117737851E-04 v2rhob2 = -0.286795182240E-02 v2rhoasigmaaa = 0.291546399502E-10 v2rhoasigmaab = -0.167064055905E-12 v2rhoasigmabb = 0.145502102912E-11 v2rhobsigmaaa = 0.145502102912E-11 v2rhobsigmaab = -0.167064055905E-12 v2rhobsigmabb = 0.291546399502E-10 v2sigmaaa2 = -0.246918248473E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.246918248473E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.367475920699E+05 vrhoa = -0.146846059748E+02 vrhob = -0.146846059748E+02 vsigmaaa = -0.979350136945E-07 vsigmaab = 0.427467436867E-09 vsigmabb = -0.979350136945E-07 v2rhoa2 = -0.373278569101E-02 v2rhoab = -0.305283776962E-04 v2rhob2 = -0.373278569101E-02 v2rhoasigmaaa = 0.115157780815E-09 v2rhoasigmaab = -0.230496105280E-12 v2rhoasigmabb = 0.198781546095E-11 v2rhobsigmaaa = 0.198781546095E-11 v2rhobsigmaab = -0.230496105280E-12 v2rhobsigmabb = 0.115157780815E-09 v2sigmaaa2 = -0.579225104437E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.579225104437E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.348528201524E+00 vrhoa = -0.859930474066E+00 vrhob = -0.859930474066E+00 vsigmaaa = -0.934695675412E-02 vsigmaab = 0.194214246028E-02 vsigmabb = -0.934695675412E-02 v2rhoa2 = -0.110428505896E+01 v2rhoab = -0.127743487136E+00 v2rhob2 = -0.110428505896E+01 v2rhoasigmaaa = 0.599463862758E-01 v2rhoasigmaab = -0.631848376073E-02 v2rhoasigmabb = 0.111212799458E-01 v2rhobsigmaaa = 0.111212799458E-01 v2rhobsigmaab = -0.631848376073E-02 v2rhobsigmabb = 0.599463862758E-01 v2sigmaaa2 = -0.864803214755E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.864803214755E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.382811686671E+07 vrhoa = -0.481262400373E+02 vrhob = -0.481262400373E+02 vsigmaaa = -0.461896925511E-09 vsigmaab = 0.109272959577E-11 vsigmabb = -0.461896925511E-09 v2rhoa2 = -0.301720491838E-03 v2rhoab = -0.463461278156E-06 v2rhob2 = -0.301720491838E-03 v2rhoasigmaaa = 0.114215954616E-13 v2rhoasigmaab = -0.174158796585E-16 v2rhoasigmabb = 0.182313623701E-15 v2rhobsigmaaa = 0.182313623701E-15 v2rhobsigmaab = -0.174158796585E-16 v2rhobsigmabb = 0.114215954616E-13 v2sigmaaa2 = -0.328507119299E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.328507119299E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.331307943410E+07 vrhoa = -0.451993427721E+02 vrhob = -0.451993427721E+02 vsigmaaa = -0.107599496047E-08 vsigmaab = 0.133870527170E-11 vsigmabb = -0.107599496047E-08 v2rhoa2 = -0.391209053170E-03 v2rhoab = -0.103762485730E-05 v2rhob2 = -0.391209053170E-03 v2rhoasigmaaa = 0.436971261297E-13 v2rhoasigmaab = -0.240718018876E-16 v2rhoasigmabb = 0.250991760809E-15 v2rhobsigmaaa = 0.250991760809E-15 v2rhobsigmaab = -0.240718018876E-16 v2rhobsigmabb = 0.436971261297E-13 v2sigmaaa2 = -0.817172852791E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.817172852791E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.172353461024E+00 vrhoa = -0.700377641164E+00 vrhob = -0.700377641164E+00 vsigmaaa = -0.230222675710E-01 vsigmaab = 0.488320477001E-02 vsigmabb = -0.230222675710E-01 v2rhoa2 = -0.185122501238E+01 v2rhoab = -0.270635676763E+00 v2rhob2 = -0.185122501238E+01 v2rhoasigmaaa = 0.218187041468E+00 v2rhoasigmaab = -0.270174234880E-01 v2rhoasigmabb = 0.413453714048E-01 v2rhobsigmaaa = 0.413453714048E-01 v2rhobsigmaab = -0.270174234880E-01 v2rhobsigmabb = 0.218187041468E+00 v2sigmaaa2 = -0.215241600199E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.215241600199E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.509789509065E+01 vrhoa = -0.194205527263E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.174000500197E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.184957645012E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.172733309393E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.509849642856E+01 vrhoa = -0.194181895323E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.179658285830E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.185123202549E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.160473971809E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.422130161843E+01 vrhoa = -0.179997042841E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.428420386263E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.248484507489E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.463133116725E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.259869415408E-01 vrhoa = -0.386326122627E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.976782468783E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.592299606819E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.246181810786E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.742795105176E+03 vrhoa = -0.508080179859E+01 vrhob = -0.504505045377E+01 vsigmaaa = -0.618580218644E-05 vsigmaab = 0.777038321513E-07 vsigmabb = -0.628858953785E-05 v2rhoa2 = -0.367511279195E-01 v2rhoab = -0.128206694872E-02 v2rhob2 = -0.373182961309E-01 v2rhoasigmaaa = 0.106889667804E-06 v2rhoasigmaab = -0.688806082380E-09 v2rhoasigmabb = 0.504219052252E-08 v2rhobsigmaaa = 0.514756229823E-08 v2rhobsigmaab = -0.999062625764E-09 v2rhobsigmabb = 0.108879202266E-06 v2sigmaaa2 = -0.746717609315E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.683602585918E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.279341680172E+03 vrhoa = -0.390174587808E+01 vrhob = -0.383612899924E+01 vsigmaaa = -0.167150538358E-04 vsigmaab = 0.294527623512E-06 vsigmabb = -0.172507596526E-04 v2rhoa2 = -0.623773376902E-01 v2rhoab = -0.306461944353E-02 v2rhob2 = -0.643584502190E-01 v2rhoasigmaaa = 0.560662020455E-06 v2rhoasigmaab = -0.447946015011E-08 v2rhoasigmabb = 0.353575395008E-07 v2rhobsigmaaa = 0.369533180221E-07 v2rhobsigmaab = -0.916787520029E-08 v2rhobsigmabb = 0.575797207196E-06 v2sigmaaa2 = -0.519565624316E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.193709734028E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.125616775264E+00 vrhoa = -0.640325787337E+00 vrhob = -0.557610385659E+00 vsigmaaa = -0.314863093145E-01 vsigmaab = 0.907754936682E-02 vsigmabb = -0.378683587142E-01 v2rhoa2 = -0.237190889915E+01 v2rhoab = -0.378361338247E+00 v2rhob2 = -0.224432066878E+01 v2rhoasigmaaa = 0.296109132807E+00 v2rhoasigmaab = -0.553761611064E-02 v2rhoasigmabb = 0.489515549190E-01 v2rhobsigmaaa = 0.985953221757E-01 v2rhobsigmaab = -0.145737591325E+00 v2rhobsigmabb = 0.216777316134E+00 v2sigmaaa2 = -0.174222846542E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.372167633195E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.456881403986E-01 vrhoa = -0.572964866280E+00 vrhob = -0.452835738619E+00 vsigmaaa = -0.483242338374E-01 vsigmaab = 0.501931062266E-01 vsigmabb = -0.172110361467E+00 v2rhoa2 = -0.224077703855E+01 v2rhoab = -0.612320925253E+00 v2rhob2 = -0.509704880332E+01 v2rhoasigmaaa = 0.951884282957E+00 v2rhoasigmaab = -0.638856483123E-01 v2rhoasigmabb = -0.212695038602E+00 v2rhobsigmaaa = 0.458964850418E+00 v2rhobsigmaab = -0.218291333478E+01 v2rhobsigmabb = 0.904083942009E+01 v2sigmaaa2 = -0.242594653825E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.390666968502E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.357339050138E+03 vrhoa = -0.476259863035E+01 vrhob = -0.473067001703E+01 vsigmaaa = -0.737578865612E-05 vsigmaab = 0.188237222341E-06 vsigmabb = -0.763276970673E-05 v2rhoa2 = -0.323103007023E-01 v2rhoab = -0.637819802370E-03 v2rhob2 = -0.328255645368E-01 v2rhoasigmaaa = 0.267348569870E-06 v2rhoasigmaab = -0.243773176564E-08 v2rhoasigmabb = 0.184494645978E-07 v2rhobsigmaaa = 0.190919197139E-07 v2rhobsigmaab = -0.432672974638E-08 v2rhobsigmabb = 0.284411818013E-06 v2sigmaaa2 = -0.155510273836E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.163245603199E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.270065576063E+03 vrhoa = -0.440741630824E+01 vrhob = -0.440789785393E+01 vsigmaaa = -0.111093800094E-04 vsigmaab = 0.274098306632E-06 vsigmabb = -0.110818542163E-04 v2rhoa2 = -0.388171303377E-01 v2rhoab = -0.879203210839E-03 v2rhob2 = -0.387805060657E-01 v2rhoasigmaaa = 0.514986610988E-06 v2rhoasigmaab = -0.608595614103E-08 v2rhoasigmabb = 0.327469830023E-07 v2rhobsigmaaa = 0.327469830023E-07 v2rhobsigmaab = -0.608595614103E-08 v2rhobsigmabb = 0.513595886417E-06 v2sigmaaa2 = -0.274223191684E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.276297104655E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.118471717102E+00 vrhoa = -0.632289165790E+00 vrhob = -0.585894880541E+00 vsigmaaa = -0.335690880477E-01 vsigmaab = 0.857765665993E-02 vsigmabb = -0.392719146208E-01 v2rhoa2 = -0.235408981991E+01 v2rhoab = -0.424110827134E+00 v2rhob2 = -0.259466598824E+01 v2rhoasigmaaa = 0.346381971285E+00 v2rhoasigmaab = -0.241061046296E-01 v2rhoasigmabb = 0.675603959137E-01 v2rhobsigmaaa = 0.985472547672E-01 v2rhobsigmaab = -0.110524882708E+00 v2rhobsigmabb = 0.371294161194E+00 v2sigmaaa2 = -0.247288161573E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.147703698131E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.272783089874E-01 vrhoa = -0.483657533063E+00 vrhob = -0.395025984018E+00 vsigmaaa = -0.112455284895E+00 vsigmaab = 0.697046280199E-01 vsigmabb = -0.223993537394E+00 v2rhoa2 = -0.373020838410E+01 v2rhoab = -0.735681304479E+00 v2rhob2 = -0.629082330972E+01 v2rhoasigmaaa = 0.351728356071E+01 v2rhoasigmaab = -0.677165871202E-01 v2rhoasigmabb = -0.232630024762E-02 v2rhobsigmaaa = 0.133221901489E+01 v2rhobsigmaab = -0.393983770823E+01 v2rhobsigmabb = 0.930378499478E+01 v2sigmaaa2 = -0.468154042500E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.574825339547E+01 libxc-3.0.0/testsuite/df_repo/lda_c_pw.data0000664000175000017500000004705412706113517015625 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.277344423214E+00 vrhoa = -0.902549628505E-01 vrhob = -0.902549628505E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129726626281E-01 v2rhoab = -0.182704041173E-01 v2rhob2 = 0.129726626281E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.277344423214E+00 vrhoa = -0.902549628505E-01 vrhob = -0.902549628505E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129726626281E-01 v2rhoab = -0.182704041173E-01 v2rhob2 = 0.129726626281E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.241462898291E+00 vrhoa = -0.891299404380E-01 vrhob = -0.891299404380E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.145059415592E-01 v2rhoab = -0.204863569452E-01 v2rhob2 = 0.145059415592E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.101113671262E-01 vrhoa = -0.650048339988E-01 vrhob = -0.650048339988E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.175751480118E+00 v2rhoab = -0.266529931758E+00 v2rhob2 = 0.175751480118E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.531561314386E+03 vrhoa = -0.157671673203E+00 vrhob = -0.157671673203E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.222159132351E-04 v2rhoab = -0.278289909979E-04 v2rhob2 = 0.222159132351E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.531561314386E+03 vrhoa = -0.157671673203E+00 vrhob = -0.157671673203E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.222159132351E-04 v2rhoab = -0.278289909979E-04 v2rhob2 = 0.222159132351E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.468725918030E+03 vrhoa = -0.156482120947E+00 vrhob = -0.156482120947E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.247928300968E-04 v2rhoab = -0.311024951454E-04 v2rhob2 = 0.247928300968E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.342588451589E-01 vrhoa = -0.738873790706E-01 vrhob = -0.738873790706E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.683852603450E-01 v2rhoab = -0.100702257929E+00 v2rhob2 = 0.683852603450E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.192841201155E+05 vrhoa = -0.192145304184E+00 vrhob = -0.192145304184E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.930082885891E-06 v2rhoab = -0.112363509037E-05 v2rhob2 = 0.930082885891E-06 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.169856224473E+05 vrhoa = -0.190913041999E+00 vrhob = -0.190913041999E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.104172392988E-05 v2rhoab = -0.125991007708E-05 v2rhob2 = 0.104172392988E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.184621198143E-01 vrhoa = -0.693213765453E-01 vrhob = -0.693213765453E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.110605987361E+00 v2rhoab = -0.165258291769E+00 v2rhob2 = 0.110605987361E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149928973101E+00 vrhoa = -0.472554998259E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130588545114E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149928973101E+00 vrhoa = -0.472554998259E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130588545114E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.126472591534E+00 vrhoa = -0.465524916146E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.151678898556E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.152273975281E-02 vrhoa = -0.298637012243E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.663743228871E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.191023440920E+02 vrhoa = -0.126372499013E+00 vrhob = -0.127271129487E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.384120963008E-03 v2rhoab = -0.509412484677E-03 v2rhob2 = 0.394340080438E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.847142825874E+01 vrhoa = -0.118619938062E+00 vrhob = -0.120418335387E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.752030427237E-03 v2rhoab = -0.102491320671E-02 v2rhob2 = 0.795162900251E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.132375738405E-01 vrhoa = -0.611512086125E-01 vrhob = -0.736712016385E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.986052917391E-01 v2rhoab = -0.213038819480E+00 v2rhob2 = 0.198254114292E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.549158518524E-02 vrhoa = -0.477671629140E-01 vrhob = -0.812619026651E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.871540234631E-01 v2rhoab = -0.417984495935E+00 v2rhob2 = 0.718548334405E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.111287597560E+02 vrhoa = -0.121243415280E+00 vrhob = -0.122669154804E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.601411544714E-03 v2rhoab = -0.811067153859E-03 v2rhob2 = 0.628041069015E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.883097806026E+01 vrhoa = -0.119884073877E+00 vrhob = -0.119884073877E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.746837382094E-03 v2rhoab = -0.989140543185E-03 v2rhob2 = 0.746837382094E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.129760671683E-01 vrhoa = -0.633067741771E-01 vrhob = -0.705807768412E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.117614926995E+00 v2rhoab = -0.217903575599E+00 v2rhob2 = 0.176334524485E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.359308856987E-02 vrhoa = -0.484278994334E-01 vrhob = -0.709976526103E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.169554677091E+00 v2rhoab = -0.581862691979E+00 v2rhob2 = 0.746101923239E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-3.0.0/testsuite/df_repo/gga_xc_b97_2.data0000664000175000017500000004671512706113517016212 00000000000000 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.334654951114E+01 vrhoa = -0.129756330583E+01 vrhob = -0.129756330583E+01 vsigmaaa = 0.203356118194E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.203356118194E-02 v2rhoa2 = -0.226241408815E+00 v2rhoab = -0.182676452863E-01 v2rhob2 = -0.226241408815E+00 v2rhoasigmaaa = -0.182785462300E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.474141482494E-04 v2rhobsigmaaa = -0.474141482494E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.182785462300E-02 v2sigmaaa2 = -0.350827197415E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.133824873479E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.350827197415E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.334054349145E+01 vrhoa = -0.129969634475E+01 vrhob = -0.129969634475E+01 vsigmaaa = 0.152651092657E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.152651092657E-02 v2rhoa2 = -0.224597150030E+00 v2rhoab = -0.180758873086E-01 v2rhob2 = -0.224597150030E+00 v2rhoasigmaaa = -0.686503839618E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.494661970157E-04 v2rhobsigmaaa = -0.494661970157E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.686503839618E-03 v2sigmaaa2 = -0.254785255524E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.132006587041E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.254785255524E-03 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.283020783585E+01 vrhoa = -0.121867122505E+01 vrhob = -0.121867122505E+01 vsigmaaa = -0.416060868836E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.416060868836E-03 v2rhoa2 = -0.302978446473E+00 v2rhoab = -0.134914247772E-01 v2rhob2 = -0.302978446473E+00 v2rhoasigmaaa = 0.975684257194E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.113114972459E-03 v2rhobsigmaaa = -0.113114972459E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.975684257194E-03 v2sigmaaa2 = -0.922178242744E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.152114240996E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.922178242744E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.712953297989E-01 vrhoa = -0.452170920395E+00 vrhob = -0.452170920395E+00 vsigmaaa = -0.307512563972E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.307512563972E-01 v2rhoa2 = -0.300012958960E+01 v2rhoab = -0.324368296215E+00 v2rhob2 = -0.300012958960E+01 v2rhoasigmaaa = 0.729729058826E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.523277809786E-01 v2rhobsigmaaa = -0.523277809786E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.729729058826E+00 v2sigmaaa2 = -0.144765262785E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.527466468857E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.144765262785E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.341492694189E+05 vrhoa = -0.126166276167E+02 vrhob = -0.126166276167E+02 vsigmaaa = 0.271790342923E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.271790342923E-07 v2rhoa2 = -0.228979334244E-02 v2rhoab = -0.278247888194E-04 v2rhob2 = -0.228979334244E-02 v2rhoasigmaaa = -0.246137881553E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.704916565507E-12 v2rhobsigmaaa = -0.704916565507E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.246137881553E-10 v2sigmaaa2 = -0.540669108804E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.187275753881E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.540669108804E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.341492689514E+05 vrhoa = -0.126166278344E+02 vrhob = -0.126166278344E+02 vsigmaaa = 0.271785709602E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.271785709602E-07 v2rhoa2 = -0.228979303476E-02 v2rhoab = -0.278247750699E-04 v2rhob2 = -0.228979303476E-02 v2rhoasigmaaa = -0.246126951639E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.704917996862E-12 v2rhobsigmaaa = -0.704917996862E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.246126951639E-10 v2sigmaaa2 = -0.540661841336E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.187275642563E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.540661841336E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.293135701544E+05 vrhoa = -0.119728242520E+02 vrhob = -0.119728242520E+02 vsigmaaa = -0.347910836323E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.347910836323E-07 v2rhoa2 = -0.287307721961E-02 v2rhoab = -0.207095023212E-04 v2rhob2 = -0.287307721961E-02 v2rhoasigmaaa = 0.693764416376E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.166133141425E-11 v2rhobsigmaaa = -0.166133141425E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.693764416376E-10 v2sigmaaa2 = -0.650102941218E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.218695382772E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.650102941218E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.280630836242E+00 vrhoa = -0.699212736181E+00 vrhob = -0.699212736181E+00 vsigmaaa = -0.371893747959E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.371893747959E-02 v2rhoa2 = -0.938426340694E+00 v2rhoab = -0.728331742364E-01 v2rhob2 = -0.938426340694E+00 v2rhoasigmaaa = 0.647642064563E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.964652265528E-02 v2rhobsigmaaa = -0.964652265528E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.647642064563E-01 v2sigmaaa2 = -0.152349330052E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.265379313263E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.152349330052E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.308179221255E+07 vrhoa = -0.387245302059E+02 vrhob = -0.387245302059E+02 vsigmaaa = 0.660302728484E-10 vsigmaab = 0.000000000000E+00 vsigmabb = 0.660302728484E-10 v2rhoa2 = -0.241619051515E-03 v2rhoab = -0.112346542070E-05 v2rhob2 = -0.241619051515E-03 v2rhoasigmaaa = -0.236807848312E-14 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.103643848618E-15 v2rhobsigmaaa = -0.103643848618E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.236807848312E-14 v2sigmaaa2 = -0.326637840524E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.991320544270E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.326637840524E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.263836067044E+07 vrhoa = -0.367755393609E+02 vrhob = -0.367755393609E+02 vsigmaaa = -0.373036965257E-09 vsigmaab = 0.000000000000E+00 vsigmabb = -0.373036965257E-09 v2rhoa2 = -0.299265712517E-03 v2rhoab = -0.843586670788E-06 v2rhob2 = -0.299265712517E-03 v2rhoasigmaaa = 0.246011190040E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.245769261360E-15 v2rhobsigmaaa = -0.245769261360E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.246011190040E-13 v2sigmaaa2 = -0.849220321835E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.118968445017E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.849220321835E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.138192666310E+00 vrhoa = -0.570509273216E+00 vrhob = -0.570509273216E+00 vsigmaaa = -0.122857347126E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.122857347126E-01 v2rhoa2 = -0.161785658658E+01 v2rhoab = -0.808357504126E-01 v2rhob2 = -0.161785658658E+01 v2rhoasigmaaa = 0.218110115545E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.399133678697E-01 v2rhobsigmaaa = -0.399133678697E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.218110115545E+00 v2sigmaaa2 = -0.417066032282E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.164814282536E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.417066032282E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.418038878824E+01 vrhoa = -0.158675281989E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.700961218120E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.149247871482E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.166818046950E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.417809892990E+01 vrhoa = -0.158771442133E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.646873616057E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.148621890630E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.151648889817E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.338968277384E+01 vrhoa = -0.148037079510E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.130941748015E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196777996208E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.746992879141E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.207113047071E-01 vrhoa = -0.283511334955E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.884555811863E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.730372913656E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.280300192626E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.582235697295E+03 vrhoa = -0.413300492328E+01 vrhob = -0.409712425677E+01 vsigmaaa = -0.385412061844E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.398447260964E-05 v2rhoa2 = -0.356656612473E-01 v2rhoab = -0.270385252736E-03 v2rhob2 = -0.366419564686E-01 v2rhoasigmaaa = 0.125227314034E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.289882247746E-08 v2rhobsigmaaa = -0.297877911508E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.129614634649E-06 v2sigmaaa2 = -0.405687855888E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.274068863909E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.410408282319E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.218517855592E+03 vrhoa = -0.315144677134E+01 vrhob = -0.307838404544E+01 vsigmaaa = -0.111279284316E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.119525885342E-04 v2rhoa2 = -0.643335334172E-01 v2rhoab = -0.833468570198E-03 v2rhob2 = -0.683613115081E-01 v2rhoasigmaaa = 0.718272745120E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.141663375440E-07 v2rhobsigmaaa = -0.156945665894E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.763766415109E-06 v2sigmaaa2 = -0.641610473457E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.487629191388E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.631823315747E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.100551545376E+00 vrhoa = -0.527793228850E+00 vrhob = -0.431613215933E+00 vsigmaaa = -0.135704869089E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.301033389749E-01 v2rhoa2 = -0.204853887925E+01 v2rhoab = -0.541385678705E+00 v2rhob2 = -0.154042501825E+01 v2rhoasigmaaa = 0.321398875196E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.409644072387E-01 v2rhobsigmaaa = -0.115131756157E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.182100003683E+00 v2sigmaaa2 = -0.734724120260E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.906038433225E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.178683670736E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.373013678572E-01 vrhoa = -0.473435283691E+00 vrhob = -0.361218005149E+00 vsigmaaa = 0.359020337111E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.131562766064E+00 v2rhoa2 = -0.197163572369E+01 v2rhoab = -0.394067363450E+00 v2rhob2 = -0.370899186139E+01 v2rhoasigmaaa = 0.156172632966E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.176766532605E+00 v2rhobsigmaaa = -0.590470328251E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.482372899310E+01 v2sigmaaa2 = -0.164476348552E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.199814672180E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.153004163905E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.288118800455E+03 vrhoa = -0.387190976620E+01 vrhob = -0.384674293206E+01 vsigmaaa = -0.926017812730E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.304958432502E-06 v2rhoa2 = -0.256948221686E-01 v2rhoab = -0.733123919164E-03 v2rhob2 = -0.261082512764E-01 v2rhoasigmaaa = 0.195378863405E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.105014757198E-07 v2rhobsigmaaa = -0.104126275098E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.208542970255E-06 v2sigmaaa2 = -0.333446383368E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.743086872059E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.337634056804E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.217269650543E+03 vrhoa = -0.358742354350E+01 vrhob = -0.358780399244E+01 vsigmaaa = -0.224156645788E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.219670356594E-05 v2rhoa2 = -0.307463012095E-01 v2rhoab = -0.835295229330E-03 v2rhob2 = -0.307208431786E-01 v2rhoasigmaaa = 0.360597817952E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.201387569030E-07 v2rhobsigmaaa = -0.200238092690E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.360137201462E-06 v2sigmaaa2 = -0.428294481895E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.172421451059E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.434505830110E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.947215032653E-01 vrhoa = -0.520331942477E+00 vrhob = -0.465584076796E+00 vsigmaaa = -0.161487029513E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.280975332438E-01 v2rhoa2 = -0.209729480584E+01 v2rhoab = -0.227139588634E+00 v2rhob2 = -0.266112764097E+01 v2rhoasigmaaa = 0.377472761787E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.216289107274E-01 v2rhobsigmaaa = -0.619734366494E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.471758901127E+00 v2sigmaaa2 = -0.909660076372E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.271516902447E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.484173038134E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.221643846362E-01 vrhoa = -0.398051966421E+00 vrhob = -0.323916098220E+00 vsigmaaa = -0.227465906976E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.150020244938E+00 v2rhoa2 = -0.294341508627E+01 v2rhoab = -0.779076273200E+00 v2rhob2 = -0.247003061591E+01 v2rhoasigmaaa = 0.262406095188E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.225315294332E+00 v2rhobsigmaaa = -0.118872618470E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.231832540263E+01 v2sigmaaa2 = -0.916949124493E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.382784516099E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.575406401616E+01 libxc-3.0.0/testsuite/df_repo/hyb_gga_xc_b3lyp.data0000664000175000017500000004705312706113517017257 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.323236848314E+01 vrhoa = -0.125186680903E+01 vrhob = -0.125186680903E+01 vsigmaaa = -0.144159896521E-02 vsigmaab = 0.455761547380E-04 vsigmabb = -0.144159896521E-02 v2rhoa2 = -0.218336878948E+00 v2rhoab = -0.165375839434E-01 v2rhob2 = -0.218336878948E+00 v2rhoasigmaaa = 0.105592839796E-02 v2rhoasigmaab = -0.236203506407E-04 v2rhoasigmabb = 0.657036117021E-04 v2rhobsigmaaa = 0.657036117021E-04 v2rhobsigmaab = -0.236203506407E-04 v2rhobsigmabb = 0.105592839796E-02 v2sigmaaa2 = 0.182480573750E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.182480573750E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.323714327026E+01 vrhoa = -0.125005562910E+01 vrhob = -0.125005562910E+01 vsigmaaa = -0.141357814083E-02 vsigmaab = 0.455761547380E-04 vsigmabb = -0.141357814083E-02 v2rhoa2 = -0.220535209854E+00 v2rhoab = -0.167224803305E-01 v2rhob2 = -0.220535209854E+00 v2rhoasigmaaa = 0.993868359460E-03 v2rhoasigmaab = -0.236203506407E-04 v2rhoasigmabb = 0.657036117021E-04 v2rhobsigmaaa = 0.657036117021E-04 v2rhobsigmaab = -0.236203506407E-04 v2rhobsigmabb = 0.993868359460E-03 v2sigmaaa2 = 0.150310955024E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.150310955024E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.284301452788E+01 vrhoa = -0.116897854637E+01 vrhob = -0.116897854637E+01 vsigmaaa = -0.127654157835E-02 vsigmaab = 0.568120340362E-04 vsigmabb = -0.127654157835E-02 v2rhoa2 = -0.264800968146E+00 v2rhoab = -0.246962380202E-01 v2rhob2 = -0.264800968146E+00 v2rhoasigmaaa = 0.605149740433E-03 v2rhoasigmaab = -0.333125831681E-04 v2rhoasigmabb = 0.899525589269E-04 v2rhobsigmaaa = 0.899525589269E-04 v2rhobsigmaab = -0.333125831681E-04 v2rhobsigmabb = 0.605149740433E-03 v2sigmaaa2 = 0.667366853939E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.667366853939E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.734765385895E-01 vrhoa = -0.471179307798E+00 vrhob = -0.471179307798E+00 vsigmaaa = -0.335031909041E-01 vsigmaab = 0.709874878725E-02 vsigmabb = -0.335031909041E-01 v2rhoa2 = -0.119087356581E+01 v2rhoab = -0.461994975007E+00 v2rhob2 = -0.119087356581E+01 v2rhoasigmaaa = -0.123500815668E-01 v2rhoasigmaab = -0.654451937611E-01 v2rhoasigmabb = 0.868364651756E-01 v2rhobsigmaaa = 0.868364651756E-01 v2rhobsigmaab = -0.654451937611E-01 v2rhobsigmabb = -0.123500815668E-01 v2sigmaaa2 = 0.159379207669E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.159379207669E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.329091638490E+05 vrhoa = -0.121623185279E+02 vrhob = -0.121623185279E+02 vsigmaaa = -0.137670025981E-06 vsigmaab = 0.211226609041E-09 vsigmabb = -0.137670025981E-06 v2rhoa2 = -0.221830902630E-02 v2rhoab = -0.188590666589E-04 v2rhob2 = -0.221830902630E-02 v2rhoasigmaaa = 0.101015443866E-09 v2rhoasigmaab = -0.101154717316E-12 v2rhoasigmabb = 0.880291835026E-12 v2rhobsigmaaa = 0.880291835026E-12 v2rhobsigmaab = -0.101154717316E-12 v2rhobsigmabb = 0.101015443866E-09 v2sigmaaa2 = 0.145185185089E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.145185185089E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.329091662150E+05 vrhoa = -0.121623176525E+02 vrhob = -0.121623176525E+02 vsigmaaa = -0.137669901131E-06 vsigmaab = 0.211226609041E-09 vsigmabb = -0.137669901131E-06 v2rhoa2 = -0.221831014637E-02 v2rhoab = -0.188590804811E-04 v2rhob2 = -0.221831014637E-02 v2rhoasigmaaa = 0.101015166421E-09 v2rhoasigmaab = -0.101154717316E-12 v2rhoasigmabb = 0.880291835026E-12 v2rhobsigmaaa = 0.880291835026E-12 v2rhobsigmaab = -0.101154717316E-12 v2rhobsigmabb = 0.101015166421E-09 v2sigmaaa2 = 0.145183686163E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.145183686163E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.291662692953E+05 vrhoa = -0.113556508147E+02 vrhob = -0.113556508147E+02 vsigmaaa = -0.125212508392E-06 vsigmaab = 0.258807836033E-09 vsigmabb = -0.125212508392E-06 v2rhoa2 = -0.274482776000E-02 v2rhoab = -0.302896659912E-04 v2rhob2 = -0.274482776000E-02 v2rhoasigmaaa = 0.681575421953E-10 v2rhoasigmaab = -0.139564478099E-12 v2rhoasigmabb = 0.120262598780E-11 v2rhobsigmaaa = 0.120262598780E-11 v2rhobsigmaab = -0.139564478099E-12 v2rhobsigmabb = 0.681575421953E-10 v2sigmaaa2 = 0.565478173007E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.565478173007E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.281966570096E+00 vrhoa = -0.675950257463E+00 vrhob = -0.675950257463E+00 vsigmaaa = -0.132396547866E-01 vsigmaab = 0.117685000648E-02 vsigmabb = -0.132396547866E-01 v2rhoa2 = -0.805530438829E+00 v2rhoab = -0.118106298362E+00 v2rhob2 = -0.805530438829E+00 v2rhoasigmaaa = 0.363141897451E-01 v2rhoasigmaab = -0.382783053810E-02 v2rhoasigmabb = 0.670327184932E-02 v2rhobsigmaaa = 0.670327184932E-02 v2rhobsigmaab = -0.382783053810E-02 v2rhobsigmabb = 0.363141897451E-01 v2sigmaaa2 = 0.830532973290E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.830532973290E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.297394905871E+07 vrhoa = -0.373790914295E+02 vrhob = -0.373790914295E+02 vsigmaaa = -0.151741774296E-08 vsigmaab = 0.661349905989E-12 vsigmabb = -0.151741774296E-08 v2rhoa2 = -0.233832366784E-03 v2rhoab = -0.693519389161E-06 v2rhob2 = -0.233832366784E-03 v2rhoasigmaaa = 0.380539524393E-13 v2rhoasigmaab = -0.105409669788E-16 v2rhoasigmabb = 0.110312423429E-15 v2rhobsigmaaa = 0.110312423429E-15 v2rhobsigmaab = -0.105409669788E-16 v2rhobsigmabb = 0.380539524393E-13 v2sigmaaa2 = 0.193156282710E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.193156282710E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.262386652992E+07 vrhoa = -0.348927955181E+02 vrhob = -0.348927955181E+02 vsigmaaa = -0.139622416354E-08 vsigmaab = 0.810227461136E-12 vsigmabb = -0.139622416354E-08 v2rhoa2 = -0.289681929857E-03 v2rhoab = -0.109149292582E-05 v2rhob2 = -0.289681929857E-03 v2rhoasigmaaa = 0.265777258573E-13 v2rhoasigmaab = -0.145695984127E-16 v2rhoasigmabb = 0.151867150707E-15 v2rhobsigmaaa = 0.151867150707E-15 v2rhobsigmaab = -0.145695984127E-16 v2rhobsigmabb = 0.265777258573E-13 v2sigmaaa2 = 0.781950966986E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.781950966986E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.141317331691E+00 vrhoa = -0.560497981293E+00 vrhob = -0.560497981293E+00 vsigmaaa = -0.221566363225E-01 vsigmaab = 0.295820080262E-02 vsigmabb = -0.221566363225E-01 v2rhoa2 = -0.110705643629E+01 v2rhoab = -0.230182661300E+00 v2rhob2 = -0.110705643629E+01 v2rhoasigmaaa = 0.561817966912E-01 v2rhoasigmaab = -0.163609821297E-01 v2rhoasigmabb = 0.248982600284E-01 v2rhobsigmaaa = 0.248982600284E-01 v2rhobsigmaab = -0.163609821297E-01 v2rhobsigmabb = 0.561817966912E-01 v2sigmaaa2 = 0.393918647938E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.393918647938E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.399892263115E+01 vrhoa = -0.152022926953E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.569059565191E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.143793255671E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.101564081636E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.400085169220E+01 vrhoa = -0.151949867012E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.565718309854E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.144275565036E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.951896165997E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.337825554312E+01 vrhoa = -0.140181476241E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.542857473158E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.183150035577E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.454347701768E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.208918715508E-01 vrhoa = -0.356452444497E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.563614622931E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.248689706230E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.497289960388E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.597657791792E+03 vrhoa = -0.410849174687E+01 vrhob = -0.408944405306E+01 vsigmaaa = -0.480994006130E-05 vsigmaab = 0.470705833739E-07 vsigmabb = -0.483282909871E-05 v2rhoa2 = -0.199799370665E-01 v2rhoab = -0.975401299409E-03 v2rhob2 = -0.200660427641E-01 v2rhoasigmaaa = 0.260989083811E-07 v2rhoasigmaab = -0.417456492670E-09 v2rhoasigmabb = 0.304958928738E-08 v2rhobsigmaaa = 0.311332607385E-08 v2rhobsigmaab = -0.605117741230E-09 v2rhobsigmabb = 0.258390382546E-07 v2sigmaaa2 = 0.305802669194E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.311732004758E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.224706205597E+03 vrhoa = -0.320409850337E+01 vrhob = -0.317368254169E+01 vsigmaaa = -0.121714301795E-04 vsigmaab = 0.178441892970E-06 vsigmabb = -0.122078926901E-04 v2rhoa2 = -0.317800393334E-01 v2rhoab = -0.225886606202E-02 v2rhob2 = -0.318134299631E-01 v2rhoasigmaaa = 0.112752322775E-06 v2rhoasigmaab = -0.271686374867E-08 v2rhoasigmabb = 0.213816335145E-07 v2rhobsigmaaa = 0.223467723370E-07 v2rhobsigmaab = -0.555234667672E-08 v2rhobsigmabb = 0.106009545608E-06 v2sigmaaa2 = 0.504534758146E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.517448857581E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.102364834001E+00 vrhoa = -0.520539483697E+00 vrhob = -0.505870943988E+00 vsigmaaa = -0.258581782652E-01 vsigmaab = 0.549392678215E-02 vsigmabb = -0.197777936291E-01 v2rhoa2 = -0.128917089285E+01 v2rhoab = -0.313272349310E+00 v2rhob2 = -0.341042522919E+00 v2rhoasigmaaa = 0.523813395958E-01 v2rhoasigmaab = -0.350608937430E-02 v2rhoasigmabb = 0.294447027718E-01 v2rhobsigmaaa = 0.593594411251E-01 v2rhobsigmaab = -0.879513086335E-01 v2rhobsigmabb = -0.101203673067E+00 v2sigmaaa2 = 0.534218945785E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.530748327798E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.370908948340E-01 vrhoa = -0.451012905270E+00 vrhob = -0.373868193934E+00 vsigmaaa = -0.833833556166E-01 vsigmaab = 0.302842221212E-01 vsigmabb = -0.144390664966E+00 v2rhoa2 = -0.176591577637E+01 v2rhoab = -0.519622735771E+00 v2rhob2 = -0.244487009873E+01 v2rhoasigmaaa = 0.104993242174E+01 v2rhoasigmaab = -0.393482201769E-01 v2rhoasigmabb = -0.128113035972E+00 v2rhobsigmaaa = 0.276123718282E+00 v2rhobsigmaab = -0.131376004203E+01 v2rhobsigmabb = 0.176232793556E+01 v2sigmaaa2 = 0.175699045569E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.152026875550E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.281521772558E+03 vrhoa = -0.369507027847E+01 vrhob = -0.367023184597E+01 vsigmaaa = -0.145690716360E-04 vsigmaab = 0.114039548301E-06 vsigmabb = -0.148744723017E-04 v2rhoa2 = -0.253527345932E-01 v2rhoab = -0.706072438256E-03 v2rhob2 = -0.257381602738E-01 v2rhoasigmaaa = 0.311415552822E-06 v2rhoasigmaab = -0.147803254770E-08 v2rhoasigmabb = 0.111574735738E-07 v2rhobsigmaaa = 0.115460511919E-07 v2rhobsigmaab = -0.262052086299E-08 v2rhobsigmabb = 0.322180557867E-06 v2sigmaaa2 = 0.110200710038E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.116700363054E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.213622104931E+03 vrhoa = -0.341660378816E+01 vrhob = -0.341704385893E+01 vsigmaaa = -0.186681440156E-04 vsigmaab = 0.166064527957E-06 vsigmabb = -0.186895846674E-04 v2rhoa2 = -0.300897507679E-01 v2rhoab = -0.923280211534E-03 v2rhob2 = -0.300737760767E-01 v2rhoasigmaaa = 0.459163999447E-06 v2rhoasigmaab = -0.368764035839E-08 v2rhoasigmabb = 0.198031853578E-07 v2rhobsigmaaa = 0.198031853578E-07 v2rhobsigmaab = -0.368764035839E-08 v2rhobsigmabb = 0.460585502466E-06 v2sigmaaa2 = 0.213857448925E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.214957808672E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.973549787919E-01 vrhoa = -0.513422548189E+00 vrhob = -0.498404166041E+00 vsigmaaa = -0.279927749358E-01 vsigmaab = 0.519372784598E-02 vsigmabb = -0.257633827920E-01 v2rhoa2 = -0.127015732306E+01 v2rhoab = -0.343297185496E+00 v2rhob2 = -0.957526903923E+00 v2rhoasigmaaa = 0.573950472502E-01 v2rhoasigmaab = -0.147046387568E-01 v2rhoasigmabb = 0.406497802386E-01 v2rhobsigmaaa = 0.593213054050E-01 v2rhobsigmaab = -0.667542710588E-01 v2rhobsigmabb = -0.258248118537E-01 v2sigmaaa2 = 0.742126486309E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.832697038526E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.224618905609E-01 vrhoa = -0.383393770852E+00 vrhob = -0.343323903582E+00 vsigmaaa = -0.125297829477E+00 vsigmaab = 0.420751297066E-01 vsigmabb = -0.137996683570E+00 v2rhoa2 = -0.256288375723E+01 v2rhoab = -0.665869909022E+00 v2rhob2 = -0.188075111055E+01 v2rhoasigmaaa = 0.158911884007E+01 v2rhoasigmaab = -0.437905384553E-01 v2rhoasigmabb = -0.204783018941E-02 v2rhobsigmaaa = 0.800379663970E+00 v2rhobsigmaab = -0.237012133502E+01 v2rhobsigmabb = -0.529596660601E+00 v2sigmaaa2 = 0.551118679586E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.178736912276E+02 libxc-3.0.0/testsuite/df_repo/gga_x_ft97_b.data0000664000175000017500000004705412706113517016314 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.143605561175E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.143605561175E-02 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.112631812686E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.112631812686E-02 v2sigmaaa2 = -0.149288641286E-09 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.149288641286E-09 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378080978542E+01 vrhoa = -0.147884106019E+01 vrhob = -0.147884106019E+01 vsigmaaa = -0.143604158771E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.143604158771E-02 v2rhoa2 = -0.292972150379E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.292972150379E+00 v2rhoasigmaaa = 0.112624324247E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.112624324247E-02 v2sigmaaa2 = 0.238076427240E-07 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.238076427240E-07 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.331715455718E+01 vrhoa = -0.136703399474E+01 vrhob = -0.136703399474E+01 vsigmaaa = -0.167589249857E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.167589249857E-02 v2rhoa2 = -0.395466109176E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.395466109176E+00 v2rhoasigmaaa = 0.143251479532E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.143251479532E-02 v2sigmaaa2 = 0.893069120069E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.893069120069E-06 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.852106905695E-01 vrhoa = -0.469984067373E+00 vrhob = -0.469984067373E+00 vsigmaaa = -0.665884878683E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.665884878683E-01 v2rhoa2 = -0.366372661368E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.366372661368E+01 v2rhoasigmaaa = 0.714424943332E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.714424943332E+00 v2sigmaaa2 = 0.111703681307E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.111703681307E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475321E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = -0.133067859703E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.133067859703E-06 v2rhoa2 = -0.279488666207E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666207E-02 v2rhoasigmaaa = 0.985687849651E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.985687849651E-10 v2sigmaaa2 = -0.138333873952E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.138333873952E-13 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494498218E+05 vrhoa = -0.150923871267E+02 vrhob = -0.150923871267E+02 vsigmaaa = -0.133186574384E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.133186574384E-06 v2rhoa2 = -0.279488776135E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488776135E-02 v2rhoasigmaaa = 0.986567217657E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.986567217657E-10 v2sigmaaa2 = -0.137764957633E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.137764957633E-13 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.363433635640E+05 vrhoa = -0.138931847324E+02 vrhob = -0.138931847324E+02 vsigmaaa = -0.202767444177E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.202767444177E-06 v2rhoa2 = -0.387943919205E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.387943919205E-02 v2rhoasigmaaa = 0.159799102049E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.159799102049E-09 v2sigmaaa2 = 0.148829211285E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.148829211285E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.318630276460E+00 vrhoa = -0.767047598725E+00 vrhob = -0.767047598725E+00 vsigmaaa = -0.173943868216E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173943868216E-01 v2rhoa2 = -0.123201989739E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.123201989739E+01 v2rhoasigmaaa = 0.865749660907E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.865749660907E-01 v2sigmaaa2 = 0.914763270162E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.914763270162E-03 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980171E+07 vrhoa = -0.466042742282E+02 vrhob = -0.466042742282E+02 vsigmaaa = -0.147780768222E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147780768222E-08 v2rhoa2 = -0.293108643124E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643124E-03 v2rhoasigmaaa = 0.371775517540E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.371775517540E-13 v2sigmaaa2 = -0.145350140041E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.145350140041E-15 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.328784912915E+07 vrhoa = -0.429506798203E+02 vrhob = -0.429506798203E+02 vsigmaaa = -0.223988116852E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.223988116852E-08 v2rhoa2 = -0.403860117718E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.403860117718E-03 v2rhoasigmaaa = 0.603172306456E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.603172306456E-13 v2sigmaaa2 = 0.196032405831E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.196032405831E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.159853974372E+00 vrhoa = -0.610201561906E+00 vrhob = -0.610201561906E+00 vsigmaaa = -0.352478486399E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.352478486399E-01 v2rhoa2 = -0.215400804748E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.215400804748E+01 v2rhoasigmaaa = 0.280548486202E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.280548486202E+00 v2sigmaaa2 = 0.115191962996E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.115191962996E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.548292654683E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.569990916614E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494670652606E+01 vrhoa = -0.188303929003E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.548292703294E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179878155887E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.704950734383E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.416031985465E+01 vrhoa = -0.173051807935E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.666642360632E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.243285204532E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.526773997267E-07 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.264716252566E-01 vrhoa = -0.380886132581E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.105351899065E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.477536020320E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.566889970142E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.746707225313E+03 vrhoa = -0.474243528961E+01 vrhob = -0.470586596742E+01 vsigmaaa = -0.916664705595E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.928097585160E-05 v2rhoa2 = -0.363153367898E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.368237398844E-01 v2rhoasigmaaa = 0.113653473803E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.114994739857E-06 v2sigmaaa2 = 0.106803693788E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.118387227367E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.278380966422E+03 vrhoa = -0.366163660538E+01 vrhob = -0.359394800454E+01 vsigmaaa = -0.215092265851E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.220464217027E-04 v2rhoa2 = -0.611473693278E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.630468092866E-01 v2rhoasigmaaa = 0.554234394848E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.563108455074E-06 v2sigmaaa2 = 0.198146496386E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.236133877605E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.121241538666E+00 vrhoa = -0.566439926860E+00 vrhob = -0.434688057577E+00 vsigmaaa = -0.417888746850E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.511487718710E-01 v2rhoa2 = -0.256235594967E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.315194116477E+01 v2rhoasigmaaa = 0.360732413901E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.263417713761E+00 v2sigmaaa2 = 0.220582103560E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.735914956203E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.414803112349E-01 vrhoa = -0.523999095094E+00 vrhob = -0.348035925848E+00 vsigmaaa = -0.872785064391E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.280395158845E+00 v2rhoa2 = -0.244714614042E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.681116359183E+01 v2rhoasigmaaa = 0.148271651753E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.990980167503E+01 v2sigmaaa2 = 0.658036694552E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.694337079244E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.341798671981E+03 vrhoa = -0.452422714112E+01 vrhob = -0.449131412032E+01 vsigmaaa = -0.159723466327E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.164061070977E-04 v2rhoa2 = -0.326341212154E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.331963763824E-01 v2rhoasigmaaa = 0.423780501604E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.443961107001E-06 v2sigmaaa2 = -0.119007301890E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.118683108753E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.258800512911E+03 vrhoa = -0.417287099243E+01 vrhob = -0.417357788112E+01 vsigmaaa = -0.214434667879E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.214425676217E-04 v2rhoa2 = -0.394160770240E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.393759231804E-01 v2rhoasigmaaa = 0.706840458625E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.706936770222E-06 v2sigmaaa2 = -0.895025851836E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.903315004135E-12 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112354675304E+00 vrhoa = -0.552035803953E+00 vrhob = -0.481501885869E+00 vsigmaaa = -0.465309056912E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.549692654252E-01 v2rhoa2 = -0.269650306789E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.340717510246E+01 v2rhoasigmaaa = 0.436151357232E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.482723792920E+00 v2sigmaaa2 = 0.303220102088E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.670177842211E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.253226784785E-01 vrhoa = -0.430145824650E+00 vrhob = -0.296152188022E+00 vsigmaaa = -0.164171878994E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.338316339007E+00 v2rhoa2 = -0.409198933099E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.859533102439E+01 v2rhoasigmaaa = 0.432338693071E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.106249280141E+02 v2sigmaaa2 = 0.927168405887E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.169632851834E+02 libxc-3.0.0/testsuite/df_repo/lda_x.data0000664000175000017500000004705312706113517015143 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.319555819038E+01 vrhoa = -0.142024808461E+01 vrhob = -0.142024808461E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.315610685470E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.315610685470E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.728453690414E-01 vrhoa = -0.551858856374E+00 vrhob = -0.551858856374E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.209037445596E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.209037445596E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475320E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.279488666200E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666200E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494475320E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.279488666200E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666200E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.348271841145E+05 vrhoa = -0.145113267144E+02 vrhob = -0.145113267144E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.302319306550E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.302319306550E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.308832394647E+00 vrhoa = -0.791877934993E+00 vrhob = -0.791877934993E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.101522812179E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.101522812179E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980143E+07 vrhoa = -0.466042742318E+02 vrhob = -0.466042742318E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.293108642967E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108642967E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.315661921284E+07 vrhoa = -0.447747406077E+02 vrhob = -0.447747406077E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.317551351828E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.317551351828E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.148324672136E+00 vrhoa = -0.659220765051E+00 vrhob = -0.659220765051E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.146493503345E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.146493503345E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.402615103023E+01 vrhoa = -0.178940045788E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.198822273098E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.208913119508E-01 vrhoa = -0.480260044845E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.276011520026E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.657615683804E+03 vrhoa = -0.539020244480E+01 vrhob = -0.536820137364E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.219113920520E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.220913636775E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.241948147838E+03 vrhoa = -0.420747936684E+01 vrhob = -0.417120618800E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.359613621097E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.365895279649E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.101616142698E+00 vrhoa = -0.628513933519E+00 vrhob = -0.566119777958E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.161157418851E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.198638518582E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.400731073431E-01 vrhoa = -0.530109182127E+00 vrhob = -0.389751405963E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.226542385525E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.419087533293E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.338253135027E+03 vrhoa = -0.457078149734E+01 vrhob = -0.454010418713E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.304718766489E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.308850624975E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.254588260307E+03 vrhoa = -0.424313767179E+01 vrhob = -0.424313767179E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.353594805982E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.353594805982E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.982681500273E-01 vrhoa = -0.611966348389E+00 vrhob = -0.575882382297E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.169990652330E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.191960794099E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.230346081831E-01 vrhoa = -0.450900660715E+00 vrhob = -0.362783167860E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.313125458830E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.483710890480E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-3.0.0/testsuite/df_repo/gga_x_pw91.data0000664000175000017500000004705412706113517016022 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.932043387995E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.932043387995E-03 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.731014421969E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.731014421969E-03 v2sigmaaa2 = -0.898210267526E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.898210267526E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378095444846E+01 vrhoa = -0.147778591928E+01 vrhob = -0.147778591928E+01 vsigmaaa = -0.185299327723E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.185299327723E-02 v2rhoa2 = -0.295642969077E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.295642969077E+00 v2rhoasigmaaa = 0.220538404493E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.220538404493E-02 v2sigmaaa2 = -0.282020994133E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.282020994133E-03 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.334524619161E+01 vrhoa = -0.136875736984E+01 vrhob = -0.136875736984E+01 vsigmaaa = -0.184404242682E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.184404242682E-02 v2rhoa2 = -0.369823738710E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.369823738710E+00 v2rhoasigmaaa = 0.102586616094E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.102586616094E-02 v2sigmaaa2 = 0.958254160782E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.958254160782E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.849656692562E-01 vrhoa = -0.505975525936E+00 vrhob = -0.505975525936E+00 vsigmaaa = -0.522324707834E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.522324707834E-01 v2rhoa2 = -0.232075764416E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.232075764416E+01 v2rhoasigmaaa = 0.153311051900E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.153311051900E+00 v2sigmaaa2 = 0.242034145736E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.242034145736E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475321E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = -0.863650482950E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.863650482950E-07 v2rhoa2 = -0.279488666205E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666205E-02 v2rhoasigmaaa = 0.639741104304E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.639741104304E-10 v2sigmaaa2 = -0.714634007138E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.714634007138E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494490175E+05 vrhoa = -0.150923874246E+02 vrhob = -0.150923874246E+02 vsigmaaa = -0.863711936127E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.863711936127E-07 v2rhoa2 = -0.279488737536E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488737536E-02 v2rhoasigmaaa = 0.639877664823E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.639877664823E-10 v2sigmaaa2 = -0.714601070507E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.714601070507E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.362611022960E+05 vrhoa = -0.140378983689E+02 vrhob = -0.140378983689E+02 vsigmaaa = -0.173658527748E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173658527748E-06 v2rhoa2 = -0.350892583997E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.350892583997E-02 v2rhoasigmaaa = 0.947616778029E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.947616778029E-10 v2sigmaaa2 = 0.810061005198E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.810061005198E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.321117679152E+00 vrhoa = -0.766769287958E+00 vrhob = -0.766769287958E+00 vsigmaaa = -0.197121936150E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.197121936150E-01 v2rhoa2 = -0.117527513839E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.117527513839E+01 v2rhoasigmaaa = 0.669398749951E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.669398749951E-01 v2sigmaaa2 = 0.118909249839E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.118909249839E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980161E+07 vrhoa = -0.466042742295E+02 vrhob = -0.466042742295E+02 vsigmaaa = -0.949875983759E-09 vsigmaab = 0.000000000000E+00 vsigmabb = -0.949875983759E-09 v2rhoa2 = -0.293108643068E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643068E-03 v2rhoasigmaaa = 0.238962557561E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.238962557561E-13 v2sigmaaa2 = -0.950758452942E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.950758452942E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.328121581863E+07 vrhoa = -0.433641861522E+02 vrhob = -0.433641861522E+02 vsigmaaa = -0.193138530087E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.193138530087E-08 v2rhoa2 = -0.367394498371E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.367394498371E-03 v2rhoasigmaaa = 0.363725780955E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.363725780955E-13 v2sigmaaa2 = 0.111939986725E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.111939986725E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.161281959179E+00 vrhoa = -0.621017974954E+00 vrhob = -0.621017974954E+00 vsigmaaa = -0.336764293971E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.336764293971E-01 v2rhoa2 = -0.176594570925E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.176594570925E+01 v2rhoasigmaaa = 0.135669995475E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.135669995475E+00 v2sigmaaa2 = 0.575423590814E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.575423590814E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.355858463490E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.499921164542E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494631332487E+01 vrhoa = -0.188301001743E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.501768985932E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.180074077999E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.364530853359E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.419357531760E+01 vrhoa = -0.173053997913E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.749650911390E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.230939937528E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.650972931765E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.258584951104E-01 vrhoa = -0.437338372420E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.727050628737E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.244260746620E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.788626837062E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.739934270280E+03 vrhoa = -0.500194130392E+01 vrhob = -0.497593413511E+01 vsigmaaa = -0.661655297347E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.665149614704E-05 v2rhoa2 = -0.259426653786E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.260706018375E-01 v2rhoasigmaaa = 0.352029178373E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.346740334540E-07 v2sigmaaa2 = 0.454242196579E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.463780470889E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.277508827319E+03 vrhoa = -0.388082848748E+01 vrhob = -0.383766691652E+01 vsigmaaa = -0.167197684376E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.167896719939E-04 v2rhoa2 = -0.416220420890E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.417483248081E-01 v2rhoasigmaaa = 0.152615808168E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.140494224330E-06 v2sigmaaa2 = 0.756528151156E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.779608939054E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.119728770337E+00 vrhoa = -0.585486559894E+00 vrhob = -0.517319511766E+00 vsigmaaa = -0.371067307505E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.333018097938E-01 v2rhoa2 = -0.192471177532E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.140195266234E+01 v2rhoasigmaaa = 0.137625860400E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.669107971583E-01 v2sigmaaa2 = 0.789606978716E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.865209183894E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.416606610942E-01 vrhoa = -0.522604353726E+00 vrhob = -0.361889021397E+00 vsigmaaa = -0.112405560440E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.243425146968E+00 v2rhoa2 = -0.243569484671E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.496966001653E+01 v2rhoasigmaaa = 0.144354391474E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.348226944932E+01 v2sigmaaa2 = 0.340954163757E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.225642197599E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.343023093496E+03 vrhoa = -0.451226856998E+01 vrhob = -0.447953235217E+01 vsigmaaa = -0.206793144210E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.210943591227E-04 v2rhoa2 = -0.324555796871E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.330212301202E-01 v2rhoasigmaaa = 0.404623162590E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.425668722158E-06 v2sigmaaa2 = 0.250270264720E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.247774253789E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.260126309305E+03 vrhoa = -0.416275280459E+01 vrhob = -0.416341719698E+01 vsigmaaa = -0.262307773024E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.262628334268E-04 v2rhoa2 = -0.390699445174E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.390404185225E-01 v2rhoasigmaaa = 0.663687547341E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.665093145052E-06 v2sigmaaa2 = 0.319199539502E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.321940769142E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112397017484E+00 vrhoa = -0.570266857493E+00 vrhob = -0.526312948559E+00 vsigmaaa = -0.414136182087E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.416437885637E-01 v2rhoa2 = -0.203144459871E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.204737952263E+01 v2rhoasigmaaa = 0.167763747962E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.784829537759E-01 v2sigmaaa2 = 0.109645337051E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.127705596537E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.253628097987E-01 vrhoa = -0.431923798174E+00 vrhob = -0.330648852409E+00 vsigmaaa = -0.173983322535E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.245517135909E+00 v2rhoa2 = -0.371564332659E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.481847641292E+01 v2rhoasigmaaa = 0.280241415366E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.937099956078E+00 v2sigmaaa2 = 0.794526228298E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.277983550893E+02 libxc-3.0.0/testsuite/df_repo/gga_xc_b97_1.data0000664000175000017500000004671512706113517016211 00000000000000 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.312832568140E+01 vrhoa = -0.121690541305E+01 vrhob = -0.121690541305E+01 vsigmaaa = -0.100399536632E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.100399536632E-01 v2rhoa2 = -0.214536247161E+00 v2rhoab = -0.174608242404E-01 v2rhob2 = -0.214536247161E+00 v2rhoasigmaaa = 0.909025783282E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.265872039526E-04 v2rhobsigmaaa = -0.265872039526E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.909025783282E-02 v2sigmaaa2 = 0.178043409318E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.948034520398E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.178043409318E-02 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.315789200487E+01 vrhoa = -0.120676732119E+01 vrhob = -0.120676732119E+01 vsigmaaa = -0.750503620383E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.750503620383E-02 v2rhoa2 = -0.222938593952E+00 v2rhoab = -0.173529222845E-01 v2rhob2 = -0.222938593952E+00 v2rhoasigmaaa = 0.346318176127E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.280404161778E-04 v2rhobsigmaaa = -0.280404161778E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.346318176127E-02 v2sigmaaa2 = 0.123840841708E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.934922314118E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.123840841708E-02 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.280122880144E+01 vrhoa = -0.117956375094E+01 vrhob = -0.117956375094E+01 vsigmaaa = -0.800163391873E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.800163391873E-03 v2rhoa2 = -0.292163963549E+00 v2rhoab = -0.155709222034E-01 v2rhob2 = -0.292163963549E+00 v2rhoasigmaaa = 0.101889939003E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.700396269497E-04 v2rhobsigmaaa = -0.700396269497E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.101889939003E-02 v2sigmaaa2 = -0.583524276110E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.106876571795E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.583524276110E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.718407332534E-01 vrhoa = -0.446325133650E+00 vrhob = -0.446325133650E+00 vsigmaaa = -0.349798471321E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.349798471321E-01 v2rhoa2 = -0.216116225846E+01 v2rhoab = -0.356664217787E+00 v2rhob2 = -0.216116225846E+01 v2rhoasigmaaa = 0.399884763528E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.186984490590E-01 v2rhobsigmaaa = -0.186984490590E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.399884763528E+00 v2sigmaaa2 = 0.712955256126E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.347357634486E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.712955256126E-02 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.324521835647E+05 vrhoa = -0.119986308725E+02 vrhob = -0.119986308725E+02 vsigmaaa = -0.246915467734E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.246915467734E-06 v2rhoa2 = -0.218293471525E-02 v2rhoab = -0.265958605773E-04 v2rhob2 = -0.218293471525E-02 v2rhoasigmaaa = 0.205246310613E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.395277806083E-12 v2rhobsigmaaa = -0.395277806083E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.205246310613E-09 v2sigmaaa2 = 0.253922742748E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.132668819253E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.253922742748E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.324521878114E+05 vrhoa = -0.119986291109E+02 vrhob = -0.119986291109E+02 vsigmaaa = -0.246913283015E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.246913283015E-06 v2rhoa2 = -0.218293717240E-02 v2rhoab = -0.265958528674E-04 v2rhob2 = -0.218293717240E-02 v2rhoasigmaaa = 0.205241135381E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.395278820076E-12 v2rhobsigmaaa = -0.395278820076E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.205241135381E-09 v2sigmaaa2 = 0.253918604490E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.132668738976E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.253918604490E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.287181980307E+05 vrhoa = -0.112744809449E+02 vrhob = -0.112744809449E+02 vsigmaaa = -0.107105699267E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.107105699267E-06 v2rhoa2 = -0.285257801594E-02 v2rhoab = -0.237248611115E-04 v2rhob2 = -0.285257801594E-02 v2rhoasigmaaa = 0.912426804471E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.103024818554E-11 v2rhobsigmaaa = -0.103024818554E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.912426804471E-10 v2sigmaaa2 = -0.516977868651E-18 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.153846342996E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.516977868651E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.278599054128E+00 vrhoa = -0.686442624007E+00 vrhob = -0.686442624007E+00 vsigmaaa = -0.580571734957E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.580571734957E-02 v2rhoa2 = -0.819768524076E+00 v2rhoab = -0.802320062166E-01 v2rhob2 = -0.819768524076E+00 v2rhoasigmaaa = 0.361488479843E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.594591394367E-02 v2rhobsigmaaa = -0.594591394367E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.361488479843E-01 v2sigmaaa2 = -0.402317304883E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.186741617991E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.402317304883E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.293532064808E+07 vrhoa = -0.368957405871E+02 vrhob = -0.368957405871E+02 vsigmaaa = -0.173019183681E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173019183681E-08 v2rhoa2 = -0.230441211597E-03 v2rhoab = -0.107384569545E-05 v2rhob2 = -0.230441211597E-03 v2rhoasigmaaa = 0.470137481962E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.581176767990E-16 v2rhobsigmaaa = -0.581176767990E-16 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.470137481962E-13 v2sigmaaa2 = 0.134988294027E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.702265634409E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.134988294027E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.257916052470E+07 vrhoa = -0.345152953253E+02 vrhob = -0.345152953253E+02 vsigmaaa = -0.123279011100E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.123279011100E-08 v2rhoa2 = -0.300165721130E-03 v2rhoab = -0.963325888063E-06 v2rhob2 = -0.300165721130E-03 v2rhoasigmaaa = 0.351499640706E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.152433182784E-15 v2rhobsigmaaa = -0.152433182784E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.351499640706E-13 v2sigmaaa2 = -0.222135813014E-24 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.837208407229E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.222135813014E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.138035126924E+00 vrhoa = -0.557828495819E+00 vrhob = -0.557828495819E+00 vsigmaaa = -0.165681306559E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.165681306559E-01 v2rhoa2 = -0.170018315928E+01 v2rhoab = -0.113873975887E+00 v2rhob2 = -0.170018315928E+01 v2rhoasigmaaa = 0.263647924088E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.242906472012E-01 v2rhobsigmaaa = -0.242906472012E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.263647924088E+00 v2sigmaaa2 = -0.487443175028E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.114478199072E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.487443175028E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.391633636807E+01 vrhoa = -0.149112910862E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.328678292843E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.141750332201E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.840299085946E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.392704289078E+01 vrhoa = -0.148678050195E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.301605851914E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.144498266919E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.754032075773E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.335380641208E+01 vrhoa = -0.142561845802E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.332793535392E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.186366124360E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.263206044080E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.208827482628E-01 vrhoa = -0.311624077131E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.777710644914E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.420412784365E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.295520734113E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.589421566154E+03 vrhoa = -0.393642849482E+01 vrhob = -0.390859395500E+01 vsigmaaa = -0.545772168417E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.554242621426E-05 v2rhoa2 = -0.280568360218E-01 v2rhoab = -0.405370536486E-03 v2rhob2 = -0.284222855750E-01 v2rhoasigmaaa = 0.825516585585E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.164615317273E-08 v2rhobsigmaaa = -0.170662304491E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.834939667850E-07 v2sigmaaa2 = 0.225224688659E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.187066630180E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.314017300670E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.222140373007E+03 vrhoa = -0.303653930163E+01 vrhob = -0.298589553368E+01 vsigmaaa = -0.143255582671E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147456283407E-04 v2rhoa2 = -0.469336647195E-01 v2rhoab = -0.106349512094E-02 v2rhob2 = -0.478880580375E-01 v2rhoasigmaaa = 0.420323479049E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.705381952685E-08 v2rhobsigmaaa = -0.817189771836E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.419973560009E-06 v2sigmaaa2 = 0.915989049218E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.327645904343E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.134648643849E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.100835011256E+00 vrhoa = -0.512830248996E+00 vrhob = -0.464589214466E+00 vsigmaaa = -0.197666044769E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.248490695040E-01 v2rhoa2 = -0.198123304745E+01 v2rhoab = -0.494438847835E+00 v2rhob2 = 0.277674953108E+00 v2rhoasigmaaa = 0.310520086067E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.390854677254E-01 v2rhobsigmaaa = 0.230337337582E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.158141563936E+00 v2sigmaaa2 = -0.498790831187E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.547276473162E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.645119035857E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.369523332640E-01 vrhoa = -0.448012336265E+00 vrhob = -0.358233143589E+00 vsigmaaa = -0.972541193828E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.137323022891E+00 v2rhoa2 = -0.903203590016E+00 v2rhoab = -0.409791077214E+00 v2rhob2 = -0.378677620428E+01 v2rhoasigmaaa = -0.540361574980E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.158955937027E-01 v2rhobsigmaaa = -0.382448679335E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.532410185357E+01 v2sigmaaa2 = 0.508701617857E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.139380015420E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.114059942270E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.279016013089E+03 vrhoa = -0.365864521472E+01 vrhob = -0.363685328006E+01 vsigmaaa = -0.146463030072E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.145123212043E-04 v2rhoa2 = -0.223646085559E-01 v2rhoab = -0.730564232170E-03 v2rhob2 = -0.226853726928E-01 v2rhoasigmaaa = -0.143977544024E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.624389697441E-08 v2rhobsigmaaa = -0.621525379269E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.135904777044E-06 v2sigmaaa2 = 0.941696803336E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.525334477526E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.913647444686E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.211593869025E+03 vrhoa = -0.340647365897E+01 vrhob = -0.340653252022E+01 vsigmaaa = -0.147129784976E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147792635880E-04 v2rhoa2 = -0.271018607063E-01 v2rhoab = -0.856789135223E-03 v2rhob2 = -0.270500609987E-01 v2rhoasigmaaa = 0.506264169864E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.122095881286E-07 v2rhobsigmaaa = -0.121284261343E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.427432995854E-07 v2sigmaaa2 = 0.663662442578E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.121742991521E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.686510680313E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.952046150814E-01 vrhoa = -0.506217965758E+00 vrhob = -0.464894398560E+00 vsigmaaa = -0.224231703510E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.297364236063E-01 v2rhoa2 = -0.204102496098E+01 v2rhoab = -0.256875625600E+00 v2rhob2 = -0.165521590713E+01 v2rhoasigmaaa = 0.369601684037E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.488318891851E-02 v2rhobsigmaaa = -0.340705477668E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.187902398037E+00 v2sigmaaa2 = -0.641918954882E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.181931902162E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.347092043431E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.221447108929E-01 vrhoa = -0.396378943321E+00 vrhob = -0.326538824980E+00 vsigmaaa = -0.264639827171E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.144678049892E+00 v2rhoa2 = -0.313621413064E+01 v2rhoab = -0.785373708088E+00 v2rhob2 = -0.353191365040E+00 v2rhoasigmaaa = 0.365776937952E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.390252548108E+00 v2rhobsigmaaa = -0.706328139980E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.321749638206E+01 v2sigmaaa2 = -0.138277289570E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.258372320451E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.183010304921E+02 libxc-3.0.0/testsuite/df_repo/gga_xc_hcth_120.data0000664000175000017500000004705312706113517016674 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.426126956109E+01 vrhoa = -0.166178483841E+01 vrhob = -0.166178483841E+01 vsigmaaa = 0.150613213141E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.150613213141E-02 v2rhoa2 = -0.310204756744E+00 v2rhoab = -0.940432511128E-02 v2rhob2 = -0.310204756744E+00 v2rhoasigmaaa = -0.963907895726E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.233649192057E-03 v2rhobsigmaaa = -0.233649192057E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.963907895726E-03 v2sigmaaa2 = -0.236908843951E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.478569072105E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.236908843951E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.425663464193E+01 vrhoa = -0.166333196873E+01 vrhob = -0.166333196873E+01 vsigmaaa = 0.126196278300E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.126196278300E-02 v2rhoa2 = -0.309456564131E+00 v2rhoab = -0.846291626299E-02 v2rhob2 = -0.309456564131E+00 v2rhoasigmaaa = -0.517849594147E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.240938042393E-03 v2rhobsigmaaa = -0.240938042393E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.517849594147E-03 v2sigmaaa2 = -0.870617454726E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.469724317807E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.870617454726E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.357190813258E+01 vrhoa = -0.156690197272E+01 vrhob = -0.156690197272E+01 vsigmaaa = -0.132239344235E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.132239344235E-03 v2rhoa2 = -0.449045373243E+00 v2rhoab = 0.213241857584E-01 v2rhob2 = -0.449045373243E+00 v2rhoasigmaaa = 0.173621941019E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.458759891749E-03 v2rhobsigmaaa = -0.458759891749E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.173621941019E-02 v2sigmaaa2 = -0.211466221361E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.473005594009E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.211466221361E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.897250553352E-01 vrhoa = -0.556447041616E+00 vrhob = -0.556447041616E+00 vsigmaaa = -0.426704389429E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.426704389429E-01 v2rhoa2 = -0.465736583962E+01 v2rhoab = 0.135541275032E+00 v2rhob2 = -0.465736583962E+01 v2rhoasigmaaa = 0.120318163510E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.222889516862E+00 v2rhobsigmaaa = -0.222889516862E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.120318163510E+01 v2sigmaaa2 = -0.241065969021E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.110771457230E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.241065969021E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.447503408588E+05 vrhoa = -0.165545055220E+02 vrhob = -0.165545055220E+02 vsigmaaa = 0.129503489268E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.129503489268E-06 v2rhoa2 = -0.303947628557E-02 v2rhoab = -0.143244165320E-04 v2rhob2 = -0.303947628557E-02 v2rhoasigmaaa = -0.928068908086E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.347371390341E-11 v2rhobsigmaaa = -0.347371390341E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.928068908086E-10 v2sigmaaa2 = -0.473881930182E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.669713943538E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.473881930182E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.447503386315E+05 vrhoa = -0.165545063499E+02 vrhob = -0.165545063499E+02 vsigmaaa = 0.129503087522E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.129503087522E-06 v2rhoa2 = -0.303947527741E-02 v2rhoab = -0.143243487769E-04 v2rhob2 = -0.303947527741E-02 v2rhoasigmaaa = -0.928059547893E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.347371902206E-11 v2rhobsigmaaa = -0.347371902206E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.928059547893E-10 v2sigmaaa2 = -0.473866583959E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.669713400505E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.473866583959E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.375418866358E+05 vrhoa = -0.159434504855E+02 vrhob = -0.159434504855E+02 vsigmaaa = 0.528086242806E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.528086242806E-07 v2rhoa2 = -0.379776296469E-02 v2rhoab = 0.314112007173E-04 v2rhob2 = -0.379776296469E-02 v2rhoasigmaaa = 0.796172632466E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.681208180622E-11 v2rhobsigmaaa = -0.681208180622E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.796172632466E-10 v2sigmaaa2 = -0.193055664534E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.692375389520E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.193055664534E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.352012041857E+00 vrhoa = -0.882745411656E+00 vrhob = -0.882745411656E+00 vsigmaaa = -0.384078165354E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.384078165354E-02 v2rhoa2 = -0.147282162954E+01 v2rhoab = 0.764724202649E-01 v2rhob2 = -0.147282162954E+01 v2rhoasigmaaa = 0.136580135032E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.400849895858E-01 v2rhobsigmaaa = -0.400849895858E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.136580135032E+00 v2sigmaaa2 = -0.319164014974E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.843863285689E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.319164014974E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.405421897288E+07 vrhoa = -0.509711364154E+02 vrhob = -0.509711364154E+02 vsigmaaa = 0.140823797252E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.140823797252E-08 v2rhoa2 = -0.319485007747E-03 v2rhoab = -0.578368686265E-06 v2rhob2 = -0.319485007747E-03 v2rhoasigmaaa = -0.349737835737E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.510739987256E-15 v2rhobsigmaaa = -0.510739987256E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.349737835737E-13 v2sigmaaa2 = -0.384178853205E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.354504615292E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.384178853205E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.338838896734E+07 vrhoa = -0.491820600781E+02 vrhob = -0.491820600781E+02 vsigmaaa = 0.699581092806E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.699581092806E-09 v2rhoa2 = -0.387837312019E-03 v2rhoab = 0.125265317400E-05 v2rhob2 = -0.387837312019E-03 v2rhoasigmaaa = 0.240814826820E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.101139444126E-14 v2rhobsigmaaa = -0.101139444126E-14 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.240814826820E-13 v2sigmaaa2 = -0.262669890509E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.378666813879E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.262669890509E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.173151339802E+00 vrhoa = -0.712150126394E+00 vrhob = -0.712150126394E+00 vsigmaaa = -0.164103012298E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.164103012298E-01 v2rhoa2 = -0.250068041682E+01 v2rhoab = 0.301045711529E+00 v2rhob2 = -0.250068041682E+01 v2rhoasigmaaa = 0.375369427712E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.147171632151E+00 v2rhobsigmaaa = -0.147171632151E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.375369427712E+00 v2sigmaaa2 = -0.674234996383E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.448743929541E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.674234996383E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.547132966537E+01 vrhoa = -0.207948936753E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.800197255739E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196482805406E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.115887007028E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.546866991710E+01 vrhoa = -0.208051879368E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.766010288846E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195817998441E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.867303316821E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.435787455477E+01 vrhoa = -0.196517908241E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.182160675746E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.263988345335E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.186537409761E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.262467344760E-01 vrhoa = -0.358687806576E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.110982852409E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.869578925994E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.243424657490E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.723747385517E+03 vrhoa = -0.536197693040E+01 vrhob = -0.530462077679E+01 vsigmaaa = -0.337553695705E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.360628860243E-05 v2rhoa2 = -0.555196959130E-01 v2rhoab = 0.104561012330E-02 v2rhob2 = -0.571059786468E-01 v2rhoasigmaaa = 0.216924927011E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.101847708443E-07 v2rhobsigmaaa = -0.103192807398E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.224072009309E-06 v2sigmaaa2 = -0.101440475949E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.657448076634E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.101875651601E-11 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.270927867747E+03 vrhoa = -0.404418901898E+01 vrhob = -0.392657858626E+01 vsigmaaa = -0.113059881099E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.127726913696E-04 v2rhoa2 = -0.100148983151E+00 v2rhoab = 0.151394073909E-02 v2rhob2 = -0.105868777740E+00 v2rhoasigmaaa = 0.122253664566E-05 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.524313068177E-07 v2rhobsigmaaa = -0.550724559100E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.128132535724E-05 v2sigmaaa2 = -0.152116239088E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.108851306076E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.146126907412E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.127035726763E+00 vrhoa = -0.676650708272E+00 vrhob = -0.519658938923E+00 vsigmaaa = -0.139252218808E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.412480855065E-01 v2rhoa2 = -0.312335597986E+01 v2rhoab = -0.400810700887E+00 v2rhob2 = -0.901746796853E+00 v2rhoasigmaaa = 0.551288660561E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.137662644184E-01 v2rhobsigmaaa = -0.626629020315E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.375020296119E-01 v2sigmaaa2 = -0.142832128092E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.170792459778E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.679995197696E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.472759178368E-01 vrhoa = -0.613477003462E+00 vrhob = -0.394871884745E+00 vsigmaaa = 0.794544324953E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.315264772245E+00 v2rhoa2 = -0.256180818722E+01 v2rhoab = 0.150216952973E+00 v2rhob2 = -0.634084034742E+01 v2rhoasigmaaa = 0.123846001149E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.173169630779E+01 v2rhobsigmaaa = -0.201502878911E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.817324252934E+01 v2sigmaaa2 = -0.180584724060E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.567892302537E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.291097543902E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.371990034529E+03 vrhoa = -0.507547232140E+01 vrhob = -0.504195268396E+01 vsigmaaa = 0.107348018415E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.106699712128E-04 v2rhoa2 = -0.332636053644E-01 v2rhoab = -0.448911372907E-04 v2rhob2 = -0.338721776951E-01 v2rhoasigmaaa = 0.484992557043E-08 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.479787747776E-07 v2rhobsigmaaa = -0.473293473146E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.300002329430E-07 v2sigmaaa2 = -0.430129560606E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.255409086340E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.464257625100E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.279322337147E+03 vrhoa = -0.471066613655E+01 vrhob = -0.471106313561E+01 vsigmaaa = 0.106608025918E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.107569590189E-04 v2rhoa2 = -0.406782667755E-01 v2rhoab = 0.216313978120E-03 v2rhob2 = -0.406183299053E-01 v2rhoasigmaaa = 0.311205395139E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.887407260867E-07 v2rhobsigmaaa = -0.883544104569E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.305680754753E-06 v2sigmaaa2 = -0.900615893372E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.579473444563E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.906618479122E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.119156082214E+00 vrhoa = -0.659443087533E+00 vrhob = -0.560370112465E+00 vsigmaaa = -0.186523701196E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.409692907690E-01 v2rhoa2 = -0.322859554260E+01 v2rhoab = 0.176717595534E+00 v2rhob2 = -0.397058371560E+01 v2rhoasigmaaa = 0.647232376791E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.127010643416E+00 v2rhobsigmaaa = -0.198407926134E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.721378653207E+00 v2sigmaaa2 = -0.170646210670E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.600010972713E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.590682367509E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.281104267181E-01 vrhoa = -0.511841920566E+00 vrhob = -0.368079155413E+00 vsigmaaa = -0.116907802800E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.273021560284E+00 v2rhoa2 = -0.428547298124E+01 v2rhoab = 0.412141289988E-02 v2rhob2 = -0.277267473501E+01 v2rhoasigmaaa = 0.462108392831E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.158060389347E+01 v2rhobsigmaaa = -0.354578033150E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.650166579519E+00 v2sigmaaa2 = -0.165323136101E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.870046499599E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.284287727521E+02 libxc-3.0.0/testsuite/df_repo/gga_xc_hcth_93.data0000664000175000017500000004705312706113517016625 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.426183502856E+01 vrhoa = -0.166232660647E+01 vrhob = -0.166232660647E+01 vsigmaaa = 0.112801359159E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.112801359159E-02 v2rhoa2 = -0.306600170285E+00 v2rhoab = -0.133369199751E-01 v2rhob2 = -0.306600170285E+00 v2rhoasigmaaa = -0.739529602307E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.113047000726E-03 v2rhobsigmaaa = -0.113047000726E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.739529602307E-03 v2sigmaaa2 = -0.271603541107E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.225327168974E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.271603541107E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.425802985156E+01 vrhoa = -0.166376331486E+01 vrhob = -0.166376331486E+01 vsigmaaa = 0.111796673488E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.111796673488E-02 v2rhoa2 = -0.305092543558E+00 v2rhoab = -0.128815389739E-01 v2rhob2 = -0.305092543558E+00 v2rhoasigmaaa = -0.740607378614E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.116485588479E-03 v2rhobsigmaaa = -0.116485588479E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.740607378614E-03 v2sigmaaa2 = 0.103229323196E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.221481985791E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.103229323196E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.356705319001E+01 vrhoa = -0.157380190683E+01 vrhob = -0.157380190683E+01 vsigmaaa = -0.596739702854E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.596739702854E-05 v2rhoa2 = -0.427612659000E+00 v2rhoab = 0.684755783987E-03 v2rhob2 = -0.427612659000E+00 v2rhoasigmaaa = 0.148448513819E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.225134022014E-03 v2rhobsigmaaa = -0.225134022014E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.148448513819E-02 v2sigmaaa2 = -0.206835676652E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.232918758649E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.206835676652E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.890495584473E-01 vrhoa = -0.544642875548E+00 vrhob = -0.544642875548E+00 vsigmaaa = -0.457174363667E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.457174363667E-01 v2rhoa2 = -0.488490804700E+01 v2rhoab = -0.228893913486E-01 v2rhob2 = -0.488490804700E+01 v2rhoasigmaaa = 0.126318550023E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.132745497976E+00 v2rhobsigmaaa = -0.132745497976E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.126318550023E+01 v2sigmaaa2 = -0.234864343728E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.675438346398E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.234864343728E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.448027736363E+05 vrhoa = -0.165747411950E+02 vrhob = -0.165747411950E+02 vsigmaaa = 0.122656405696E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.122656405696E-06 v2rhoa2 = -0.303773196098E-02 v2rhoab = -0.203144398726E-04 v2rhob2 = -0.303773196098E-02 v2rhoasigmaaa = -0.886074410839E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.168069461188E-11 v2rhobsigmaaa = -0.168069461188E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.886074410839E-10 v2sigmaaa2 = -0.186479577969E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.315324904421E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.186479577969E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.448027715268E+05 vrhoa = -0.165747419714E+02 vrhob = -0.165747419714E+02 vsigmaaa = 0.122656248048E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.122656248048E-06 v2rhoa2 = -0.303773099159E-02 v2rhoab = -0.203144070905E-04 v2rhob2 = -0.303773099159E-02 v2rhoasigmaaa = -0.886070879227E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.168069702192E-11 v2rhobsigmaaa = -0.168069702192E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.886070879227E-10 v2sigmaaa2 = -0.186475496558E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.315324668463E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.186475496558E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.376027361257E+05 vrhoa = -0.159530964843E+02 vrhob = -0.159530964843E+02 vsigmaaa = 0.499653496536E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.499653496536E-07 v2rhoa2 = -0.380550483444E-02 v2rhoab = 0.484146859610E-06 v2rhob2 = -0.380550483444E-02 v2rhoasigmaaa = 0.824134553702E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.332952675534E-11 v2rhobsigmaaa = -0.332952675534E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.824134553702E-10 v2sigmaaa2 = -0.196726960197E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.338798045620E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.196726960197E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.351221009652E+00 vrhoa = -0.888121877052E+00 vrhob = -0.888121877052E+00 vsigmaaa = -0.147229756841E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147229756841E-02 v2rhoa2 = -0.134940814291E+01 v2rhoab = -0.108123594480E-01 v2rhob2 = -0.134940814291E+01 v2rhoasigmaaa = 0.102656027402E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.195734608747E-01 v2rhobsigmaaa = -0.195734608747E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.102656027402E+00 v2sigmaaa2 = -0.280342735949E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.412301704699E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.280342735949E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.405960372963E+07 vrhoa = -0.510399672925E+02 vrhob = -0.510399672925E+02 vsigmaaa = 0.137440710662E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.137440710662E-08 v2rhoa2 = -0.319698379167E-03 v2rhoab = -0.820224399619E-06 v2rhob2 = -0.319698379167E-03 v2rhoasigmaaa = -0.342414050472E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.247112447506E-15 v2rhobsigmaaa = -0.247112447506E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.342414050472E-13 v2sigmaaa2 = -0.242876811647E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.166913254564E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.242876811647E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.339496253738E+07 vrhoa = -0.491931435255E+02 vrhob = -0.491931435255E+02 vsigmaaa = 0.648277989884E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.648277989884E-09 v2rhoa2 = -0.391607160600E-03 v2rhoab = 0.902620715289E-08 v2rhob2 = -0.391607160600E-03 v2rhoasigmaaa = 0.266150650852E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.493771595655E-15 v2rhobsigmaaa = -0.493771595655E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.266150650852E-13 v2sigmaaa2 = -0.270936859522E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.184950665683E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.270936859522E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.171916422170E+00 vrhoa = -0.713628199022E+00 vrhob = -0.713628199022E+00 vsigmaaa = -0.144169056592E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.144169056592E-01 v2rhoa2 = -0.251950313836E+01 v2rhoab = 0.758251991343E-01 v2rhob2 = -0.251950313836E+01 v2rhoasigmaaa = 0.389423518238E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.751679973516E-01 v2rhobsigmaaa = -0.751679973516E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.389423518238E+00 v2sigmaaa2 = -0.840797973397E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.232970614926E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.840797973397E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.543907597540E+01 vrhoa = -0.206983403049E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.557115573848E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196415920834E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.157974405718E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.543718939135E+01 vrhoa = -0.207055597598E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.553036007636E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195935090970E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.878476728920E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.434938858930E+01 vrhoa = -0.195569726015E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.142246104866E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.260209510633E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.165108737393E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.260656445211E-01 vrhoa = -0.365166873568E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.106513084771E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.819172365319E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.173619601252E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.725379115965E+03 vrhoa = -0.534614963159E+01 vrhob = -0.529038256257E+01 vsigmaaa = -0.358005117459E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.380056446753E-05 v2rhoa2 = -0.547126219394E-01 v2rhoab = 0.331851582522E-03 v2rhob2 = -0.561612374075E-01 v2rhoasigmaaa = 0.211812533725E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.550352582102E-08 v2rhobsigmaaa = -0.558043849973E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.218122282394E-06 v2sigmaaa2 = -0.962162060193E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.364084856597E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.962755909353E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.271499130108E+03 vrhoa = -0.403050062341E+01 vrhob = -0.391760261739E+01 vsigmaaa = -0.117891187316E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.131606478805E-04 v2rhoa2 = -0.976555990047E-01 v2rhoab = 0.410901913852E-03 v2rhob2 = -0.102701021106E+00 v2rhoasigmaaa = 0.117376271770E-05 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.296010716633E-07 v2rhobsigmaaa = -0.311641736390E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.122140816601E-05 v2sigmaaa2 = -0.139823022321E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.631643128415E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.132804820251E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.126306410966E+00 vrhoa = -0.665248513940E+00 vrhob = -0.494790254792E+00 vsigmaaa = -0.169820789182E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.444715522815E-01 v2rhoa2 = -0.321934092349E+01 v2rhoab = -0.306214337751E+00 v2rhob2 = -0.235046602502E+01 v2rhoasigmaaa = 0.575272114659E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.619670865786E-02 v2rhobsigmaaa = -0.465088582248E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.240484241604E+00 v2sigmaaa2 = -0.136114020029E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.120567968744E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.494006571666E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.467550215963E-01 vrhoa = -0.604812590905E+00 vrhob = -0.413805622597E+00 vsigmaaa = 0.578789203445E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.240453086688E+00 v2rhoa2 = -0.252163647108E+01 v2rhoab = -0.124967183765E+00 v2rhob2 = -0.741841255320E+01 v2rhoasigmaaa = 0.104875139561E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.850997001294E+00 v2rhobsigmaaa = -0.101836891441E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.124868933343E+02 v2sigmaaa2 = -0.140939691804E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.289447742971E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.900853676292E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.372353595742E+03 vrhoa = -0.508055573091E+01 vrhob = -0.504781046793E+01 vsigmaaa = 0.107154101887E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.107131591854E-04 v2rhoa2 = -0.328807830078E-01 v2rhoab = -0.411751824651E-03 v2rhob2 = -0.334389244752E-01 v2rhoasigmaaa = -0.303373964272E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.231718695007E-07 v2rhobsigmaaa = -0.228533807090E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.107933923937E-07 v2sigmaaa2 = -0.399282165365E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.121680895464E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.430192218415E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.279578389357E+03 vrhoa = -0.471709650708E+01 vrhob = -0.471736061868E+01 vsigmaaa = 0.108895229339E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.109752202727E-04 v2rhoa2 = -0.398525328883E-01 v2rhoab = -0.370354586162E-03 v2rhob2 = -0.398026080843E-01 v2rhoasigmaaa = 0.223838195745E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.429325168784E-07 v2rhobsigmaaa = -0.427471799530E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.218692512984E-06 v2sigmaaa2 = -0.826593898471E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.278005388095E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.831754765126E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.118202281299E+00 vrhoa = -0.649626721795E+00 vrhob = -0.550880566949E+00 vsigmaaa = -0.208103108865E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.422571437775E-01 v2rhoa2 = -0.335614626485E+01 v2rhoab = 0.677450262331E-02 v2rhob2 = -0.435762103327E+01 v2rhoasigmaaa = 0.687584936504E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.712070704012E-01 v2rhobsigmaaa = -0.113628430335E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.807149241077E+00 v2sigmaaa2 = -0.173908645103E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.350767969911E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.730972322203E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.277807919403E-01 vrhoa = -0.504997712086E+00 vrhob = -0.359292808905E+00 vsigmaaa = -0.217551104209E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.279077046902E+00 v2rhoa2 = -0.421574010719E+01 v2rhoab = -0.262905164821E+00 v2rhob2 = -0.652587072204E+01 v2rhoasigmaaa = 0.429705676606E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.819589539779E+00 v2rhobsigmaaa = -0.199692351190E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.867796631002E+01 v2sigmaaa2 = -0.139733659282E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.498509436820E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.118695103645E+02 libxc-3.0.0/testsuite/xc-regression.c0000664000175000017500000003711112706113517014531 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques Copyright (C) 2014 Susi Lehtola This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include #include /* Buffer size (line length) for file reads */ #define BUFSIZE 1024 typedef struct { /* Amount of data points */ int n; /* Input: density, gradient, laplacian and kinetic energy density */ FLOAT *rho; FLOAT *sigma; FLOAT *lapl; FLOAT *tau; /* Output: energy density and potentials for density, gradient, laplacian and tau */ FLOAT *zk; FLOAT *vrho; FLOAT *vsigma; FLOAT *vlapl; FLOAT *vtau; /* ... and second derivatives */ FLOAT *v2rho2; FLOAT *v2tau2; FLOAT *v2lapl2; FLOAT *v2rhotau; FLOAT *v2rholapl; FLOAT *v2lapltau; FLOAT *v2sigma2; FLOAT *v2rhosigma; FLOAT *v2sigmatau; FLOAT *v2sigmalapl; /* ... and third derivatives */ FLOAT *v3rho3; } values_t; void allocate_memory(values_t *data, int nspin) { switch(nspin) { case(XC_UNPOLARIZED): data->rho=calloc(data->n,sizeof(FLOAT)); data->sigma=calloc(data->n,sizeof(FLOAT)); data->lapl=calloc(data->n,sizeof(FLOAT)); data->tau=calloc(data->n,sizeof(FLOAT)); data->zk=calloc(data->n,sizeof(FLOAT)); data->vrho=calloc(data->n,sizeof(FLOAT)); data->vsigma=calloc(data->n,sizeof(FLOAT)); data->vlapl=calloc(data->n,sizeof(FLOAT)); data->vtau=calloc(data->n,sizeof(FLOAT)); data->v2rho2=calloc(data->n,sizeof(FLOAT)); data->v2tau2=calloc(data->n,sizeof(FLOAT)); data->v2lapl2=calloc(data->n,sizeof(FLOAT)); data->v2rhotau=calloc(data->n,sizeof(FLOAT)); data->v2rholapl=calloc(data->n,sizeof(FLOAT)); data->v2lapltau=calloc(data->n,sizeof(FLOAT)); data->v2sigma2=calloc(data->n,sizeof(FLOAT)); data->v2rhosigma=calloc(data->n,sizeof(FLOAT)); data->v2sigmatau=calloc(data->n,sizeof(FLOAT)); data->v2sigmalapl=calloc(data->n,sizeof(FLOAT)); data->v3rho3=calloc(data->n,sizeof(FLOAT)); break; case(XC_POLARIZED): data->rho=calloc(2*data->n,sizeof(FLOAT)); data->sigma=calloc(3*data->n,sizeof(FLOAT)); data->lapl=calloc(2*data->n,sizeof(FLOAT)); data->tau=calloc(2*data->n,sizeof(FLOAT)); data->zk=calloc(data->n,sizeof(FLOAT)); data->vrho=calloc(2*data->n,sizeof(FLOAT)); data->vsigma=calloc(3*data->n,sizeof(FLOAT)); data->vlapl=calloc(2*data->n,sizeof(FLOAT)); data->vtau=calloc(2*data->n,sizeof(FLOAT)); data->v2rho2=calloc(3*data->n,sizeof(FLOAT)); data->v2tau2=calloc(3*data->n,sizeof(FLOAT)); data->v2lapl2=calloc(3*data->n,sizeof(FLOAT)); data->v2rhotau=calloc(4*data->n,sizeof(FLOAT)); data->v2rholapl=calloc(4*data->n,sizeof(FLOAT)); data->v2lapltau=calloc(4*data->n,sizeof(FLOAT)); data->v2sigma2=calloc(6*data->n,sizeof(FLOAT)); data->v2rhosigma=calloc(6*data->n,sizeof(FLOAT)); data->v2sigmatau=calloc(6*data->n,sizeof(FLOAT)); data->v2sigmalapl=calloc(6*data->n,sizeof(FLOAT)); data->v3rho3=calloc(4*data->n,sizeof(FLOAT)); break; default: fprintf(stderr,"nspin = %i not recognized.\n",nspin); exit(2); } } void free_memory(values_t val) { free(val.rho); free(val.sigma); free(val.lapl); free(val.tau); free(val.zk); free(val.vrho); free(val.vsigma); free(val.vlapl); free(val.vtau); free(val.v2rho2); free(val.v2tau2); free(val.v2lapl2); free(val.v2rhotau); free(val.v2rholapl); free(val.v2lapltau); free(val.v2sigma2); free(val.v2rhosigma); free(val.v2sigmatau); free(val.v2sigmalapl); free(val.v3rho3); } values_t read_data(const char *file, int nspin) { /* Format string */ #ifdef SINGLE_PRECISION static const char fmt[]="%f %f %f %f %f %f %f %f %f"; #else static const char fmt[]="%lf %lf %lf %lf %lf %lf %lf %lf %lf"; #endif /* Data buffer */ char buf[BUFSIZE]; char *cp; /* Input data file */ FILE *in; /* Loop index */ int i; /* Amount of points succesfully read */ int nsucc; /* Returned data */ values_t data; /* Helper variables */ FLOAT rhoa, rhob; FLOAT sigmaaa, sigmaab, sigmabb; FLOAT lapla, laplb; FLOAT taua, taub; /* Open file */ in=fopen(file,"r"); if(!in) { fprintf(stderr,"Error opening input file %s.\n",file); exit(3); } /* Read amount of data points */ cp=fgets(buf,BUFSIZE,in); if(cp!=buf) { fprintf(stderr,"Error reading amount of data points.\n"); exit(5); } nsucc=sscanf(buf,"%i",&data.n); if(nsucc!=1) { fprintf(stderr,"Error reading amount of input data points.\n"); exit(4); } /* Allocate memory */ allocate_memory(&data,nspin); for(i=0;iflags; family=func.info->family; /* Set helpers */ zk = (flags & XC_FLAGS_HAVE_EXC) ? d.zk : NULL; vrho = (flags & XC_FLAGS_HAVE_VXC) ? d.vrho : NULL; v2rho2 = (flags & XC_FLAGS_HAVE_FXC) ? d.v2rho2 : NULL; v3rho3 = (flags & XC_FLAGS_HAVE_KXC) ? d.v3rho3 : NULL; /* Evaluate xc functional */ switch(family) { case XC_FAMILY_LDA: XC(lda)(&func, d.n, d.rho, zk, vrho, v2rho2, v3rho3); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: XC(gga)(&func, d.n, d.rho, d.sigma, zk, vrho, d.vsigma, \ v2rho2, d.v2rhosigma, d.v2sigma2, NULL, NULL, NULL, NULL); break; case XC_FAMILY_MGGA: case XC_FAMILY_HYB_MGGA: XC(mgga)(&func, d.n, d.rho, d.sigma, d.lapl, d.tau, zk, vrho, d.vsigma, d.vlapl, d.vtau, \ v2rho2, d.v2sigma2, d.v2lapl2, d.v2tau2, d.v2rhosigma, d.v2rholapl, d.v2rhotau, \ d.v2sigmalapl, d.v2sigmatau, d.v2lapltau); break; default: fprintf(stderr,"Support for family %i not implemented.\n",family); free_memory(d); exit(1); } /* Open output file */ fname = (nspin==XC_POLARIZED) ? argv[3] : argv[4]; out = fopen(fname,"w"); if(!out) { fprintf(stderr,"Error opening output file %s.\n",fname); free_memory(d); exit(1); } /* Functional id and amount of lines in output */ fprintf(out,"%i %i\n",func_id,d.n); /* energy */ if(flags & XC_FLAGS_HAVE_EXC) fprintf(out,sfmt,"zk"); /* LDA part */ if(nspin==XC_POLARIZED) { /* first order derivatives */ if(flags & XC_FLAGS_HAVE_VXC) { fprintf(out,sfmt2,"vrho(a)","vrho(b)"); if(family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) fprintf(out,sfmt3,"vsigma(aa)","vsigma(ab)","vsigma(bb)"); if(family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) { fprintf(out,sfmt2,"vlapl(a)","vlapl(b)"); fprintf(out,sfmt2,"vtau(a)","vtau(b)"); } } /* second-order derivatives */ if(flags & XC_FLAGS_HAVE_FXC) { fprintf(out,sfmt3,"v2rho(aa)","v2rho(ab)","v2rho(bb)"); if(family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) { fprintf(out,sfmt3,"v2sigma2(aa-aa)","v2sigma2(aa-ab)","v2sigma2(aa-bb)"); fprintf(out,sfmt3,"v2sigma2(ab-ab)","v2sigma2(ab-bb)","v2sigma2(bb-bb)"); fprintf(out,sfmt3,"v2rho(a)sigma(aa)","v2rho(a)sigma(ab)","v2rho(a)sigma(bb)"); fprintf(out,sfmt3,"v2rho(b)sigma(aa)","v2rho(b)sigma(ab)","v2rho(b)sigma(bb)"); } if(family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) { fprintf(out,sfmt3,"v2lapl2(aa)","v2lapl2(ab)","v2lapl2(bb)"); fprintf(out,sfmt3,"v2tau2(aa)","v2tau2(ab)","v2tau2(bb)"); fprintf(out,sfmt3,"v2rholapl(aa)","v2rholapl(ab)","v2rholapl(bb)"); fprintf(out,sfmt3,"v2rhotau(aa)","v2rhotau(ab)","v2rhotau(bb)"); fprintf(out,sfmt3,"v2lapltau(aa)","v2lapltau(ab)","v2lapltau(bb)"); fprintf(out,sfmt3,"v2sigma(aa)tau(a)","v2sigma(aa)tau(b)","v2sigma(ab)tau(a)"); fprintf(out,sfmt3,"v2sigma(ab)tau(b)","v2sigma(bb)tau(a)","v2sigma(bb)tau(b)"); fprintf(out,sfmt3,"v2sigma(aa)lapl(a)","v2sigma(aa)lapl(b)","v2sigma(ab)lapl(a)"); fprintf(out,sfmt3,"v2sigma(ab)lapl(b)","v2sigma(bb)lapl(a)","v2sigma(bb)lapl(b)"); } } /* third-order derivatives ... to be done */ fprintf(out,"\n"); } else { /* first order derivatives */ if(flags & XC_FLAGS_HAVE_VXC) { fprintf(out,sfmt,"vrho"); if(family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) fprintf(out,sfmt,"vsigma"); if(family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) { fprintf(out,sfmt,"vlapl"); fprintf(out,sfmt,"vtau"); } } /* second-order derivatives */ if(flags & XC_FLAGS_HAVE_FXC) { fprintf(out,sfmt,"v2rho"); if(family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) { fprintf(out,sfmt,"v2sigma2"); fprintf(out,sfmt,"v2rhosigma"); } if(family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) { fprintf(out,sfmt,"v2lapl2"); fprintf(out,sfmt,"v2tau2"); fprintf(out,sfmt,"v2rholapl"); fprintf(out,sfmt,"v2rhotau"); fprintf(out,sfmt,"v2lapltau"); fprintf(out,sfmt,"v2sigmatau"); fprintf(out,sfmt,"v2sigmalapl"); } } /* third-order derivatives ... to be done */ fprintf(out,"\n"); } /* Loop over data points */ for(i=0;i=$mpol; $pol--){ $cmd1 = "$exec_cmd ".$constants{"$opt_f"}; $cmd2 = " ".$data{"rhoa"}." ".$data{"rhob"}; $cmd2 .= " ".$data{"sigmaaa"}." ".$data{"sigmaab"}." ".$data{"sigmabb"}; `$cmd1 $pol $cmd2 >$tmp_file`; open DATA2, "<$tmp_file"; my %data2; data_read(*DATA2, \%data2) || die "Could not read data file '$tmp_file'"; close DATA2; @cmp = ("zk", "vrhoa", "vsigmaaa"); if($data2{"v2rhoa2"} != 0.0){ push @cmp, ("v2rhoa2", "v2rhoasigmaaa", "v2sigmaaa2"); } if($pol == 1){ my $tmp = $data{"vsigmaaa"}; $data{"vsigmaaa"} = ($data{"vsigmaaa"} + $data{"vsigmaab"} + $data{"vsigmabb"})/4.0; if($data2{"v2rhoa2"} != 0.0){ #print $data{"v2rhoa2"}, "\n"; $data{"v2rhoa2"} = ($data{"v2rhoa2"} + $data{"v2rhoab"} + $data{"v2rhobb"})/2.0; #print $data{"v2rhoa2"}, "\n"; } $ok = cmp_data(\%data, \%data2, \@cmp); $data{"vsigmaaa"} = $tmp; }else{ if($data{"rhob"} != 0.0){ # compare both up and down channels push @cmp, ("vrhob", "vsigmaab", "vsigmabb"); if($data2{"v2rhoa2"} != 0.0){ push @cmp, ("v2rhoab", "v2rhob2", "v2rhoasigmaab", "v2rhoasigmabb", "v2rhobsigmaaa", "v2rhobsigmaab", "v2rhobsigmabb", "v2sigmaaaab", "v2sigmaaabb", "v2sigmaab2", "v2sigmaabbb", "v2sigmabb2"); } } $ok = cmp_data(\%data, \%data2, \@cmp); } } $ok && $test_ok++; } close DATA; unlink $tmp_file; exit ($ntest - $test_ok); ########################################### sub usage { print <. EndOfUsage exit 0; } ########################################### sub read_xc_h { my $c = shift; open FILE, "<$top_builddir/src/xc_funcs.h"; while($_ = ){ if(/^#define +(\S*) +(\S*)/){ my $name = $1; my $value = $2; $name =~ s/^XC_(.*)/\L$1\E/; $$c{$name} = $value; } } close FILE; } ########################################### sub data_read { my ($FILE, $data) = @_; while( ($line = <$FILE>) && !($line =~ /rhoa/) ){} $line || return 0; $line =~ / rhoa= (\S*) rhob= (\S*) sigmaaa= (\S*) sigmaab= (\S*) sigmabb= (\S*)/; $$data{"rhoa"} = $1; $$data{"rhob"} = $2; $$data{"sigmaaa"} = $3; $$data{"sigmaab"} = $4; $$data{"sigmabb"} = $5; my $n = 0; while($n++ < 24){ $line = <$FILE> || return 0; $line =~ /\s*(\S*)\s*=\s*(\S*)/; $$data{$1} = $2; } return 1; } sub cmp_data { my ($d1, $d2, $what) = @_; my $tol = 1e-10, $all_ok; $all_ok = 1; foreach $var (@$what){ $ok = (abs($$d1{$var}) < 1e-15 && abs($$d2{$var}) < 1e-15); if(!$ok){ $ok = (abs($$d1{$var} - $$d2{$var}) <= $tol*abs($$d1{$var})); } if(!$ok){ print "$var mismatch: ", $$d1{$var}, " != ", $$d2{$var}, "\n"; } $all_ok = $all_ok && $ok; } return $all_ok; } libxc-3.0.0/testsuite/xc-consistency.c0000664000175000017500000003142112706113517014710 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include static double xc_trial_points[][5] = { /* rhoa rhob sigmaaa sigmaab sigmabb */ {0.17E+01, 0.17E+01, 0.81E-11, 0.81E-11, 0.81E-11}, {0.17E+01, 0.17E+01, 0.17E+01, 0.17E+01, 0.17E+01}, {0.15E+01, 0.15E+01, 0.36E+02, 0.36E+02, 0.36E+02}, {0.88E-01, 0.88E-01, 0.87E-01, 0.87E-01, 0.87E-01}, {0.18E+04, 0.18E+04, 0.55E+00, 0.55E+00, 0.55E+00}, {0.18E+04, 0.18E+04, 0.86E+04, 0.86E+04, 0.86E+04}, {0.16E+04, 0.16E+04, 0.37E+10, 0.37E+10, 0.37E+10}, {0.26E+00, 0.26E+00, 0.28E+00, 0.28E+00, 0.28E+00}, {0.53E+05, 0.53E+05, 0.96E+05, 0.96E+05, 0.96E+05}, {0.47E+05, 0.47E+05, 0.29E+14, 0.29E+14, 0.29E+14}, {0.15E+00, 0.15E+00, 0.16E+00, 0.16E+00, 0.16E+00}, {0.35E+01, 0.00E+00, 0.46E-10, 0.00E+00, 0.00E+00}, {0.35E+01, 0.00E+00, 0.34E+01, 0.00E+00, 0.00E+00}, {0.30E+01, 0.00E+00, 0.20E+03, 0.00E+00, 0.00E+00}, {0.58E-01, 0.00E+00, 0.47E-01, 0.00E+00, 0.00E+00}, {0.82E+02, 0.81E+02, 0.49E+07, 0.49E+07, 0.49E+07}, {0.39E+02, 0.38E+02, 0.81E+06, 0.82E+06, 0.82E+06}, {0.13E+00, 0.95E-01, 0.15E+00, 0.18E+00, 0.22E+00}, {0.78E-01, 0.31E-01, 0.41E-02, 0.38E-02, 0.36E-02}, {0.50E+02, 0.49E+02, 0.11E+06, 0.11E+06, 0.11E+06}, {0.40E+02, 0.40E+02, 0.99E+05, 0.98E+05, 0.98E+05}, {0.12E+00, 0.10E+00, 0.12E+00, 0.13E+00, 0.14E+00}, {0.48E-01, 0.25E-01, 0.46E-02, 0.44E-02, 0.41E-02}, {0.0, 0.0, 0.0, 0.0, 0.0} }; int nspin; void get_val(double point[5], double val[5]) { if(nspin == 1){ val[0] = point[0] + point[1]; val[1] = 0; val[2] = point[2] + 2*point[3] + point[4]; val[3] = 0; val[4] = 0; }else{ int i; for(i=0; i<5; i++){ val[i] = point[i]; } } } double get_point(xc_func_type *func, double point[5], double *e, double der[5], int which) { switch(func->info->family) { case XC_FAMILY_LDA: xc_lda_exc_vxc(func, 1, &(point[0]), e, &(der[0])); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: xc_gga_exc_vxc(func, 1, &(point[0]), &(point[2]), e, &(der[0]), &(der[2])); break; } if(which == 0) return (*e)*(point[0] + point[1]); else return der[which-1]; } void get_vxc(xc_func_type *func, double point[5], double *e, double der[5]) { get_point(func, point, e, der, 0); } void get_fxc(xc_func_type *func, double point[5], double der[5][5]) { double v2rho[3], v2rhosigma[6], v2sigma[6]; int i, j; for(i=0; i<5; i++) for(j=0; j<5; j++) der[i][j] = 0.0; for(i=0; i<3; i++) v2rho[i] = 0.0; for(i=0; i<6; i++){ v2rhosigma[i] = 0.0; v2sigma[i] = 0.0; } switch(func->info->family) { case XC_FAMILY_LDA: xc_lda_fxc(func, 1, &(point[0]), v2rho); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: xc_gga_fxc(func, 1, &(point[0]), &(point[2]), v2rho, v2rhosigma, v2sigma); break; } der[0][0] = v2rho[0]; der[0][1] = der[1][0] = v2rho[1]; der[1][1] = v2rho[2]; der[0][2] = der[2][0] = v2rhosigma[0]; der[0][3] = der[3][0] = v2rhosigma[1]; der[0][4] = der[4][0] = v2rhosigma[2]; der[1][2] = der[2][1] = v2rhosigma[3]; der[1][3] = der[3][1] = v2rhosigma[4]; der[1][4] = der[4][1] = v2rhosigma[5]; der[2][2] = v2sigma[0]; der[2][3] = der[3][2] = v2sigma[1]; der[2][4] = der[4][2] = v2sigma[2]; der[3][3] = v2sigma[3]; der[3][4] = der[4][3] = v2sigma[4]; der[4][4] = v2sigma[5]; } void first_derivative(xc_func_type *func, double point[5], double der[5], int which) { int i; for(i=0; i<5; i++){ const double delta = 5e-10; double dd, p[5], v[5]; int j; if(nspin==1 && (i!=0 && i!=2)){ der[i] = 0.0; continue; } dd = point[i]*delta; if(dd < delta) dd = delta; for(j=0; j<5; j++) p[j] = point[j]; if(point[i]>=3.0*dd){ /* centered difference */ double e, em1, em2, ep1, ep2; p[i] = point[i] + dd; ep1 = get_point(func, p, &e, v, which); p[i] = point[i] + 2*dd; ep2 = get_point(func, p, &e, v, which); p[i] = point[i] - dd; /* backward point */ em1 = get_point(func, p, &e, v, which); p[i] = point[i] - 2*dd; /* backward point */ em2 = get_point(func, p, &e, v, which); der[i] = 1.0/2.0*(ep1 - em1); der[i] += 1.0/12.0*(em2 - 2*em1 + 2*ep1 - ep2); der[i] /= dd; }else{ /* we use a 5 point forward difference */ double e, e1, e2, e3, e4, e5; p[i] = point[i]; e1 = get_point(func, p, &e, v, which); p[i] = point[i] + dd; e2 = get_point(func, p, &e, v, which); p[i] = point[i] + 2.0*dd; e3 = get_point(func, p, &e, v, which); p[i] = point[i] + 3.0*dd; e4 = get_point(func, p, &e, v, which); p[i] = point[i] + 4.0*dd; e5 = get_point(func, p, &e, v, which); der[i] = (-e1 + e2); der[i] -= 1.0/2.0*( e1 - 2*e2 + e3); der[i] += 1.0/3.0*(-e1 + 3*e2 - 3*e3 + e4); der[i] -= 1.0/4.0*( e1 - 4*e2 + 6*e3 - 4*e4 + e5); der[i] /= dd; } } } void second_derivatives(xc_func_type *func, double point[5], double der[5][5]) { int i; for(i=0; i<5; i++){ first_derivative(func, point, der[i], i+1); } } void print_error(char *type, char *what, double diff, xc_func_type *func, double *p) { static char *red="\033[31;1m", *norm="\033[0m"; char *color; color = (diff > 5e-4) ? red : norm; printf("%s error %s: %s%g%s\n", type, what, color, diff, norm); if(func == NULL) return; printf(" point (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", p[0], p[1], p[2], p[3], p[4]); if(strcmp(what, "vrho")==0 || strcmp(what, "vsig")==0){ double e, v_an[5], v_fd[5]; int j; for(j=0; j<5; j++) v_fd[j] = v_an[j] = 0.0; get_vxc(func, p, &e, v_an); first_derivative(func, p, v_fd, 0); if(strcmp(what, "vrho") == 0){ printf(" analyt (% 8.2e, % 8.2e)\n", v_an[0], v_an[1]); printf(" fd (% 8.2e, % 8.2e)\n", v_fd[0], v_fd[1]); } if(strcmp(what, "vsig") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e)\n", v_an[2], v_an[3], v_an[4]); printf(" fd (% 8.2e, % 8.2e, % 8.2e)\n", v_fd[2], v_fd[3], v_fd[4]); } } if(strcmp(what, "v2rho2")==0 || strcmp(what, "v2rhosig")==0 || strcmp(what, "v2sig2")==0){ double f_an[5][5], f_fd[5][5]; get_fxc(func, p, f_an); second_derivatives(func, p, f_fd); if(strcmp(what, "v2rho2") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e)\n", f_an[0][0], f_an[0][1], f_an[1][1]); printf(" fd (% 8.2e, % 8.2e, % 8.2e)\n", f_fd[0][0], f_fd[0][1], f_fd[1][1]); } if(strcmp(what, "v2rhosig") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_an[2][0], f_an[3][0], f_an[4][0], f_an[2][1], f_an[3][1], f_an[4][1]); printf(" fd (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_fd[2][0], f_fd[3][0], f_fd[4][0], f_fd[2][1], f_fd[3][1], f_fd[4][1]); } if(strcmp(what, "v2sig2") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_an[2][2], f_an[3][2], f_an[4][2], f_an[3][3], f_an[4][3], f_an[4][4]); printf(" fd (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_fd[2][2], f_fd[3][2], f_fd[4][2], f_fd[3][3], f_fd[4][3], f_fd[4][4]); } } } #if defined(HAVE_FEENABLEEXCEPT) #define _GNU_SOURCE /* See feature_test_macros(7) */ #include #endif void test_functional(int functional) { xc_func_type func; const xc_func_info_type *info; int i, j, k, p_max[6][5]; double max_diff[6][5], avg_diff[6][5], val[5]; #if defined(HAVE_FEENABLEEXCEPT) feenableexcept(FE_INVALID | FE_OVERFLOW); #endif /* initialize functional */ if(xc_func_init(&func, functional, nspin) != 0){ fprintf(stderr, "Functional '%d' not found\n", functional); exit(1); } info = func.info; if(functional == XC_LDA_C_2D_PRM) xc_lda_c_2d_prm_set_params(&func, 10.0); for(k=0; k<6; k++) for(j=0; j<5; j++){ avg_diff[k][j] = 0.0; p_max[k][j] = 0; max_diff[k][j] = -1.0; } for(i=0; xc_trial_points[i][0]!=0.0; i++){ double e, v_fd[5], f_fd[5][5], v_an[5], f_an[5][5]; for(j=0; j<5; j++) v_fd[j] = v_an[j] = 0.0; get_val(xc_trial_points[i], val); /* first, get the analytic gradients */ get_vxc(&func, val, &e, v_an); /* now get the numerical gradients */ first_derivative(&func, val, v_fd, 0); if(info->flags & XC_FLAGS_HAVE_FXC){ /* initialize */ for(k=0; k<5; k++) for(j=0; j<5; j++) f_an[k][j] = f_fd[k][j] = 0.0; /* now get the second derivatives */ second_derivatives(&func, val, f_fd); get_fxc(&func, val, f_an); } /* make statistics */ for(j=0; j<5; j++){ double diff = fabs(v_an[j] - v_fd[j]); /* do not test in case of spin unpolarized or if spin down is zero */ if((nspin==1 || val[1]==0.0) && (j!=0 && j!=2)) continue; avg_diff[0][j] += diff; if(diff > max_diff[0][j]){ max_diff[0][j] = diff; p_max[0][j] = i; } if(info->flags & XC_FLAGS_HAVE_FXC){ for(k=0; k<5; k++){ /* do not test in case of spin unpolarized or if spin down is zero */ if((nspin==1 || val[1]==0.0) && (k!=0 && k!=2)) continue; diff = fabs(f_an[k][j] - f_fd[k][j]); avg_diff[k+1][j] += diff; if(diff > max_diff[k+1][j]){ max_diff[k+1][j] = diff; p_max[k+1][j] = i; } } } } } for(k=0; k<6; k++) for(j=0; j<5; j++){ avg_diff[k][j] /= i; } /* print statistics */ { double diff; printf("Functional: %s\n", info->name); print_error("Avg.", "vrho", (avg_diff[0][0] + avg_diff[0][1])/2.0, NULL, NULL); j = (max_diff[0][0] > max_diff[0][1]) ? 0 : 1; get_val(xc_trial_points[p_max[0][j]], val); print_error("Max.", "vrho", max_diff[0][j], &func, val); if(info->family > XC_FAMILY_LDA){ print_error("Avg.", "vsig", (avg_diff[0][2] + avg_diff[0][3] + avg_diff[0][4])/3.0, NULL, NULL); j = (max_diff[0][2] > max_diff[0][3]) ? 2 : 3; j = (max_diff[0][j] > max_diff[0][4]) ? j : 4; get_val(xc_trial_points[p_max[0][j]], val); print_error("Max.", "vsig", max_diff[0][j], &func, val); } if(info->flags & XC_FLAGS_HAVE_FXC){ diff = avg_diff[1][0] + avg_diff[1][1] + avg_diff[2][1]; diff = diff/3.0; print_error("Avg.", "v2rho2", diff, NULL, NULL); if(max_diff[1][0] > max_diff[1][1]) {i=1; j=0;} else {i=1; j=1;} if(max_diff[2][1] > max_diff[i][j]) {i=2; j=1;} get_val(xc_trial_points[p_max[i][j]], val); print_error("Max.", "v2rho2", max_diff[i][j], &func, val); if(info->family > XC_FAMILY_LDA){ diff = avg_diff[3][0] + avg_diff[4][0] + avg_diff[5][0] + avg_diff[3][1] + avg_diff[4][1] + avg_diff[5][1]; diff = diff/6.0; print_error("Avg.", "v2rhosig", diff, NULL, NULL); if(max_diff[3][0] > max_diff[4][0]) {i=3; j=0;} else {i=4; j=0;} if(max_diff[5][0] > max_diff[i][j]) {i=5; j=0;} if(max_diff[3][1] > max_diff[i][j]) {i=3; j=1;} if(max_diff[4][1] > max_diff[i][j]) {i=4; j=1;} if(max_diff[5][1] > max_diff[i][j]) {i=5; j=1;} get_val(xc_trial_points[p_max[i][j]], val); print_error("Max.", "v2rhosig", max_diff[i][j], &func, val); diff = avg_diff[3][2] + avg_diff[4][2] + avg_diff[5][2] + avg_diff[4][3] + avg_diff[5][3] + avg_diff[5][4]; diff = diff/6.0; print_error("Avg.", "v2sig2", diff, NULL, NULL); if(max_diff[3][2] > max_diff[4][2]) {i=3; j=2;} else {i=4; j=2;} if(max_diff[5][2] > max_diff[i][j]) {i=5; j=2;} if(max_diff[4][3] > max_diff[i][j]) {i=4; j=3;} if(max_diff[5][3] > max_diff[i][j]) {i=5; j=3;} if(max_diff[5][4] > max_diff[i][j]) {i=5; j=4;} get_val(xc_trial_points[p_max[i][j]], val); print_error("Max.", "v2sig2", max_diff[i][j], &func, val); } } } xc_func_end(&func); } /*----------------------------------------------------------*/ int main(int argc, char *argv[]) { if(argc != 2){ printf("Usage:\n%s funct\n", argv[0]); return 1; } printf("------------------------\nNspin = 1\n"); nspin = 1; test_functional(atoi(argv[1])); printf("------------------------\nNspin = 2\n"); nspin = 2; test_functional(atoi(argv[1])); return 0; } libxc-3.0.0/testsuite/xc-get_data.c0000664000175000017500000002000212706113517014110 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include /* xc_config.h needs to be included to use FLOAT and related macros*/ #include "xc_config.h" typedef struct { int functional; int nspin; /* Input */ double rho[2]; /* rhoa, rhob */ double sigma[3]; /* sigmaaa, sigmaab, sigmabb */ double lapl[2]; /* lapla, laplb */ double tau[2]; /* taua, taub */ /* Energy */ double zk; /* energy density per unit particle */ /* First derivatives */ double vrho[2]; /* vrhoa, vrhob */ double vsigma[3]; /* vsigmaaa, vsigmaab, vsigmabb */ double vlapl[2]; /* vlapla, vlaplb */ double vtau[2]; /* vtaua, vtaub */ /* Second derivatives */ double v2rho2[3]; /* v2rhoa2, v2rhoab, v2rhob2 */ double v2rhosigma[6]; /* v2rhoasigmaaa, v2rhoasigmaab, v2rhoasigmabb v2rhobsigmaaa, v2rhobsigmaab, v2rhobsigmabb */ double v2rholapl[3]; /* */ double v2rhotau[3]; /* */ double v2sigma2[6]; /* v2sigmaaa2, v2sigmaaaab, v2sigmaaabb v2sigmaab2, v2sigmaabbb, v2sigmabb2 */ double v2sigmalapl[6]; /* v2sigmaaalapla, v2sigmaaalaplb, v2sigmaablapla, v2sigmaablaplb, v2sigmabblapla, v2sigmabblaplb */ double v2sigmatau[6]; /* v2sigmaaataua, v2sigmaaataub, v2sigmaabtaua, v2sigmaabtaub, v2sigmabbtaua, v2sigmabbtaub */ double v2lapl2[3]; /* v2lapla2, v2laplab, v2laplb2 */ double v2lapltau[3]; /* */ double v2tau2[3]; /* v2taua2, v2tauab, v2taub2 */ /* Third derivatives */ double v3rho3[4]; /* v3rhoaaa, v3rhoaab, v3rhoabb, v3rhobbb */ } xc_values_type; /*----------------------------------------------------------*/ void init_values(xc_values_type *xc_values, char *argv[]) { int i; xc_values->functional = atoi(argv[1]); xc_values->nspin = atoi(argv[2]); xc_values->rho[0] = atof(argv[3]); xc_values->rho[1] = atof(argv[4]); xc_values->sigma[0] = atof(argv[5]); xc_values->sigma[1] = atof(argv[6]); xc_values->sigma[2] = atof(argv[7]); xc_values->lapl[0] = atof(argv[8]); xc_values->lapl[1] = atof(argv[9]); xc_values->tau[0] = atof(argv[10]); xc_values->tau[1] = atof(argv[11]); xc_values->zk = 0; for(i=0; i<2; i++){ xc_values->vrho[i] = 0; xc_values->vlapl[i] = 0; xc_values->vtau[i] = 0; } for(i=0; i<3; i++){ xc_values->vsigma[i] = 0; xc_values->v2rho2[i] = 0; xc_values->v2lapl2[i] = 0; xc_values->v2tau2[i] = 0; xc_values->v2rholapl[i] = 0; xc_values->v2rhotau[i] = 0; xc_values->v2lapltau[i] = 0; } for(i=0; i<4; i++){ xc_values->v3rho3[i] = 0; } for(i=0; i<6; i++){ xc_values->v2rhosigma[i] = 0; xc_values->v2sigma2[i] = 0; xc_values->v2sigmalapl[i] = 0; xc_values->v2sigmatau[i] = 0; } } /*----------------------------------------------------------*/ void print_values(xc_values_type *xc) { /*int family = xc_family_from_id(xc->functional, NULL, NULL);*/ printf(" rhoa= %#0.2E rhob= %#0.2E sigmaaa= %#0.2E sigmaab= %#0.2E sigmabb= %#0.2E lapla= %#0.2E laplb= %#0.2E taua= %#0.2E taub= %#0.2E\n\n", xc->rho[0], xc->rho[1], xc->sigma[0], xc->sigma[1], xc->sigma[2], xc->lapl[0], xc->lapl[1], xc->tau[0], xc->tau[1]); printf(" zk = %#19.12E\n\n", xc->zk); printf(" vrhoa = %#19.12E\n" " vrhob = %#19.12E\n" " vsigmaaa = %#19.12E\n" " vsigmaab = %#19.12E\n" " vsigmabb = %#19.12E\n" " vlapla = %#19.12E\n" " vlaplb = %#19.12E\n" " vtaua = %#19.12E\n" " vtaub = %#19.12E\n\n", xc->vrho[0], xc->vrho[1], xc->vsigma[0], xc->vsigma[1], xc->vsigma[2], xc->vlapl[0], xc->vlapl[1], xc->vtau[0], xc->vtau[1]); printf(" v2rhoa2 = %#19.12E\n" " v2rhoab = %#19.12E\n" " v2rhob2 = %#19.12E\n" " v2rhoasigmaaa = %#19.12E\n" " v2rhoasigmaab = %#19.12E\n" " v2rhoasigmabb = %#19.12E\n" " v2rhobsigmaaa = %#19.12E\n" " v2rhobsigmaab = %#19.12E\n" " v2rhobsigmabb = %#19.12E\n" " v2sigmaaa2 = %#19.12E\n" " v2sigmaaaab = %#19.12E\n" " v2sigmaaabb = %#19.12E\n" " v2sigmaab2 = %#19.12E\n" " v2sigmaabbb = %#19.12E\n" " v2sigmabb2 = %#19.12E\n\n", xc->v2rho2[0], xc->v2rho2[1], xc->v2rho2[2], xc->v2rhosigma[0], xc->v2rhosigma[1], xc->v2rhosigma[2], xc->v2rhosigma[3], xc->v2rhosigma[4], xc->v2rhosigma[5], xc->v2sigma2[0], xc->v2sigma2[1], xc->v2sigma2[2], xc->v2sigma2[3], xc->v2sigma2[4], xc->v2sigma2[5] ); printf(" v3rhoa3 = %#19.12E\n" " v2rhoaab = %#19.12E\n" " v2rhoabb = %#19.12E\n" " v2rhob3 = %#19.12E\n\n", xc->v3rho3[0], xc->v3rho3[1], xc->v3rho3[2], xc->v3rho3[3] ); } /*----------------------------------------------------------*/ int main(int argc, char *argv[]) { xc_values_type xc; xc_func_type func; const xc_func_info_type *info; FLOAT *pzk = NULL; FLOAT *pvrho = NULL; FLOAT *pvsigma = NULL; FLOAT *pvlapl = NULL; FLOAT *pvtau = NULL; FLOAT *pv2rho2 = NULL; FLOAT *pv2rhosigma = NULL; FLOAT *pv2rholapl = NULL; FLOAT *pv2rhotau = NULL; FLOAT *pv2sigma2 = NULL; FLOAT *pv2sigmalapl = NULL; FLOAT *pv2sigmatau = NULL; FLOAT *pv2lapl2 = NULL; FLOAT *pv2lapltau = NULL; FLOAT *pv2tau2 = NULL; FLOAT *pv3rho3 = NULL; if(argc != 12){ printf("Usage:\n%s funct pol rhoa rhob sigmaaa sigmaab sigmabb lapla laplb taua taub\n", argv[0]); return 1; } init_values(&xc, argv); if(xc.nspin == 1){ xc.rho[0] += xc.rho[1]; xc.sigma[0] += 2.0*xc.sigma[1] + xc.sigma[2]; xc.lapl[0] += xc.lapl[1]; xc.tau[0] += xc.tau[1]; } if(xc_func_init(&func, xc.functional, xc.nspin) != 0){ fprintf(stderr, "Functional '%d' not found\n", xc.functional); exit(1); } info = func.info; if(info->flags & XC_FLAGS_HAVE_EXC){ pzk = &xc.zk; } if(info->flags & XC_FLAGS_HAVE_VXC){ pvrho = xc.vrho; pvsigma = xc.vsigma; pvlapl = xc.vlapl; pvtau = xc.vtau; } if(info->flags & XC_FLAGS_HAVE_FXC){ pv2rho2 = xc.v2rho2; pv2rhosigma = xc.v2rhosigma; pv2rholapl = xc.v2rholapl; pv2rhotau = xc.v2rhotau; pv2sigma2 = xc.v2sigma2; pv2sigmalapl = xc.v2sigmalapl; pv2sigmatau = xc.v2sigmatau; pv2lapl2 = xc.v2lapl2; pv2lapltau = xc.v2lapltau; pv2tau2 = xc.v2tau2; } if(info->flags & XC_FLAGS_HAVE_KXC){ pv3rho3 = xc.v3rho3; } switch(func.info->family) { case XC_FAMILY_LDA: xc_lda(&func, 1, xc.rho, pzk, pvrho, pv2rho2, pv3rho3); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: xc_gga(&func, 1, xc.rho, xc.sigma, pzk, pvrho, pvsigma, pv2rho2, pv2rhosigma, pv2sigma2, NULL, NULL, NULL, NULL); break; case XC_FAMILY_MGGA: case XC_FAMILY_HYB_MGGA: xc_mgga(&func, 1, xc.rho, xc.sigma, xc.lapl, xc.tau, pzk, pvrho, pvsigma, pvlapl, pvtau, pv2rho2, pv2sigma2, pv2lapl2, pv2tau2, pv2rhosigma, pv2rholapl, pv2rhotau, pv2sigmalapl, pv2sigmatau, pv2lapltau); 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Contents: H: Hydrogen atom (spin unrestricted) Li: Lithium atom (spin unrestricted) BrOH: Bromuous acid, RHF/un-aug-cc-pVQZ calculation with relativistic effects at DKH2 level of theory BrOH+: Same as above, but cation at UHF level of theory The files contain 13 columns of data in the format rhoa rhob sigmaaa sigmaab sigmabb lapla laplb taua taub for the spin up and spin down densities, the dot products of the gradients, the Laplacians of the densities and the kinetic energy densities. The first line contains the number of data rows. libxc-3.0.0/build/0000775000175000017500000000000012706114747010726 500000000000000libxc-3.0.0/build/libxc.pc.in0000664000175000017500000000040112706113517012665 00000000000000prefix=@prefix@ exec_prefix=@exec_prefix@ libdir=@libdir@ includedir=@includedir@ Name: libxc Description: Library of exchange and correlation functionals to be used in DFT codes Requires: Version: @VERSION@ Libs: -L${libdir} -lxc Cflags: -I${includedir} libxc-3.0.0/build/Makefile.am0000664000175000017500000000204312706113517012673 00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 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# UTC # Copyright (C) 1999-2014 Free Software Foundation, Inc. # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2, or (at your option) # any later version. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Alexandre Oliva . case $1 in '') echo "$0: No command. Try '$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: depcomp [--help] [--version] PROGRAM [ARGS] Run PROGRAMS ARGS to compile a file, generating dependencies as side-effects. Environment variables: depmode Dependency tracking mode. source Source file read by 'PROGRAMS ARGS'. object Object file output by 'PROGRAMS ARGS'. DEPDIR directory where to store dependencies. depfile Dependency file to output. tmpdepfile Temporary file to use when outputting dependencies. libtool Whether libtool is used (yes/no). Report bugs to . EOF exit $? ;; -v | --v*) echo "depcomp $scriptversion" exit $? ;; esac # Get the directory component of the given path, and save it in the # global variables '$dir'. Note that this directory component will # be either empty or ending with a '/' character. This is deliberate. set_dir_from () { case $1 in */*) dir=`echo "$1" | sed -e 's|/[^/]*$|/|'`;; *) dir=;; esac } # Get the suffix-stripped basename of the given path, and save it the # global variable '$base'. set_base_from () { base=`echo "$1" | sed -e 's|^.*/||' -e 's/\.[^.]*$//'` } # If no dependency file was actually created by the compiler invocation, # we still have to create a dummy depfile, to avoid errors with the # Makefile "include basename.Plo" scheme. make_dummy_depfile () { echo "#dummy" > "$depfile" } # Factor out some common post-processing of the generated depfile. # Requires the auxiliary global variable '$tmpdepfile' to be set. aix_post_process_depfile () { # If the compiler actually managed to produce a dependency file, # post-process it. if test -f "$tmpdepfile"; then # Each line is of the form 'foo.o: dependency.h'. # Do two passes, one to just change these to # $object: dependency.h # and one to simply output # dependency.h: # which is needed to avoid the deleted-header problem. { sed -e "s,^.*\.[$lower]*:,$object:," < "$tmpdepfile" sed -e "s,^.*\.[$lower]*:[$tab ]*,," -e 's,$,:,' < "$tmpdepfile" } > "$depfile" rm -f "$tmpdepfile" else make_dummy_depfile fi } # A tabulation character. tab=' ' # A newline character. nl=' ' # Character ranges might be problematic outside the C locale. # These definitions help. upper=ABCDEFGHIJKLMNOPQRSTUVWXYZ lower=abcdefghijklmnopqrstuvwxyz digits=0123456789 alpha=${upper}${lower} if test -z "$depmode" || test -z "$source" || test -z "$object"; then echo "depcomp: Variables source, object and depmode must be set" 1>&2 exit 1 fi # Dependencies for sub/bar.o or sub/bar.obj go into sub/.deps/bar.Po. depfile=${depfile-`echo "$object" | sed 's|[^\\/]*$|'${DEPDIR-.deps}'/&|;s|\.\([^.]*\)$|.P\1|;s|Pobj$|Po|'`} tmpdepfile=${tmpdepfile-`echo "$depfile" | sed 's/\.\([^.]*\)$/.T\1/'`} rm -f "$tmpdepfile" # Avoid interferences from the environment. gccflag= dashmflag= # Some modes work just like other modes, but use different flags. We # parameterize here, but still list the modes in the big case below, # to make depend.m4 easier to write. Note that we *cannot* use a case # here, because this file can only contain one case statement. if test "$depmode" = hp; then # HP compiler uses -M and no extra arg. gccflag=-M depmode=gcc fi if test "$depmode" = dashXmstdout; then # This is just like dashmstdout with a different argument. dashmflag=-xM depmode=dashmstdout fi cygpath_u="cygpath -u -f -" if test "$depmode" = msvcmsys; then # This is just like msvisualcpp but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvisualcpp fi if test "$depmode" = msvc7msys; then # This is just like msvc7 but w/o cygpath translation. # Just convert the backslash-escaped backslashes to single forward # slashes to satisfy depend.m4 cygpath_u='sed s,\\\\,/,g' depmode=msvc7 fi if test "$depmode" = xlc; then # IBM C/C++ Compilers xlc/xlC can output gcc-like dependency information. gccflag=-qmakedep=gcc,-MF depmode=gcc fi case "$depmode" in gcc3) ## gcc 3 implements dependency tracking that does exactly what ## we want. Yay! Note: for some reason libtool 1.4 doesn't like ## it if -MD -MP comes after the -MF stuff. Hmm. ## Unfortunately, FreeBSD c89 acceptance of flags depends upon ## the command line argument order; so add the flags where they ## appear in depend2.am. Note that the slowdown incurred here ## affects only configure: in makefiles, %FASTDEP% shortcuts this. for arg do case $arg in -c) set fnord "$@" -MT "$object" -MD -MP -MF "$tmpdepfile" "$arg" ;; *) set fnord "$@" "$arg" ;; esac shift # fnord shift # $arg done "$@" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi mv "$tmpdepfile" "$depfile" ;; gcc) ## Note that this doesn't just cater to obsosete pre-3.x GCC compilers. ## but also to in-use compilers like IMB xlc/xlC and the HP C compiler. ## (see the conditional assignment to $gccflag above). ## There are various ways to get dependency output from gcc. Here's ## why we pick this rather obscure method: ## - Don't want to use -MD because we'd like the dependencies to end ## up in a subdir. Having to rename by hand is ugly. ## (We might end up doing this anyway to support other compilers.) ## - The DEPENDENCIES_OUTPUT environment variable makes gcc act like ## -MM, not -M (despite what the docs say). Also, it might not be ## supported by the other compilers which use the 'gcc' depmode. ## - Using -M directly means running the compiler twice (even worse ## than renaming). if test -z "$gccflag"; then gccflag=-MD, fi "$@" -Wp,"$gccflag$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" echo "$object : \\" > "$depfile" # The second -e expression handles DOS-style file names with drive # letters. sed -e 's/^[^:]*: / /' \ -e 's/^['$alpha']:\/[^:]*: / /' < "$tmpdepfile" >> "$depfile" ## This next piece of magic avoids the "deleted header file" problem. ## The problem is that when a header file which appears in a .P file ## is deleted, the dependency causes make to die (because there is ## typically no way to rebuild the header). We avoid this by adding ## dummy dependencies for each header file. Too bad gcc doesn't do ## this for us directly. ## Some versions of gcc put a space before the ':'. On the theory ## that the space means something, we add a space to the output as ## well. hp depmode also adds that space, but also prefixes the VPATH ## to the object. Take care to not repeat it in the output. ## Some versions of the HPUX 10.20 sed can't process this invocation ## correctly. Breaking it into two sed invocations is a workaround. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^\\$//' -e '/^$/d' -e "s|.*$object$||" -e '/:$/d' \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. 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We also remove comment lines; # the IRIX cc adds comments like '#:fec' to the end of the # dependency line. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' \ | tr "$nl" ' ' >> "$depfile" echo >> "$depfile" # The second pass generates a dummy entry for each header file. tr ' ' "$nl" < "$tmpdepfile" \ | sed -e 's/^.*\.o://' -e 's/#.*$//' -e '/^$/ d' -e 's/$/:/' \ >> "$depfile" else make_dummy_depfile fi rm -f "$tmpdepfile" ;; xlc) # This case exists only to let depend.m4 do its work. It works by # looking at the text of this script. This case will never be run, # since it is checked for above. exit 1 ;; aix) # The C for AIX Compiler uses -M and outputs the dependencies # in a .u file. In older versions, this file always lives in the # current directory. Also, the AIX compiler puts '$object:' at the # start of each line; $object doesn't have directory information. # Version 6 uses the directory in both cases. set_dir_from "$object" set_base_from "$object" if test "$libtool" = yes; then tmpdepfile1=$dir$base.u tmpdepfile2=$base.u tmpdepfile3=$dir.libs/$base.u "$@" -Wc,-M else tmpdepfile1=$dir$base.u tmpdepfile2=$dir$base.u tmpdepfile3=$dir$base.u "$@" -M fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" exit $stat fi for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" "$tmpdepfile3" do test -f "$tmpdepfile" && break done aix_post_process_depfile ;; tcc) # tcc (Tiny C Compiler) understand '-MD -MF file' since version 0.9.26 # FIXME: That version still under development at the moment of writing. # Make that this statement remains true also for stable, released # versions. # It will wrap lines (doesn't matter whether long or short) with a # trailing '\', as in: # # foo.o : \ # foo.c \ # foo.h \ # # It will put a trailing '\' even on the last line, and will use leading # spaces rather than leading tabs (at least since its commit 0394caf7 # "Emit spaces for -MD"). "$@" -MD -MF "$tmpdepfile" stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each non-empty line is of the form 'foo.o : \' or ' dep.h \'. # We have to change lines of the first kind to '$object: \'. sed -e "s|.*:|$object :|" < "$tmpdepfile" > "$depfile" # And for each line of the second kind, we have to emit a 'dep.h:' # dummy dependency, to avoid the deleted-header problem. sed -n -e 's|^ *\(.*\) *\\$|\1:|p' < "$tmpdepfile" >> "$depfile" rm -f "$tmpdepfile" ;; ## The order of this option in the case statement is important, since the ## shell code in configure will try each of these formats in the order ## listed in this file. A plain '-MD' option would be understood by many ## compilers, so we must ensure this comes after the gcc and icc options. pgcc) # Portland's C compiler understands '-MD'. # Will always output deps to 'file.d' where file is the root name of the # source file under compilation, even if file resides in a subdirectory. # The object file name does not affect the name of the '.d' file. # pgcc 10.2 will output # foo.o: sub/foo.c sub/foo.h # and will wrap long lines using '\' : # foo.o: sub/foo.c ... \ # sub/foo.h ... \ # ... set_dir_from "$object" # Use the source, not the object, to determine the base name, since # that's sadly what pgcc will do too. set_base_from "$source" tmpdepfile=$base.d # For projects that build the same source file twice into different object # files, the pgcc approach of using the *source* file root name can cause # problems in parallel builds. Use a locking strategy to avoid stomping on # the same $tmpdepfile. lockdir=$base.d-lock trap " echo '$0: caught signal, cleaning up...' >&2 rmdir '$lockdir' exit 1 " 1 2 13 15 numtries=100 i=$numtries while test $i -gt 0; do # mkdir is a portable test-and-set. if mkdir "$lockdir" 2>/dev/null; then # This process acquired the lock. "$@" -MD stat=$? # Release the lock. rmdir "$lockdir" break else # If the lock is being held by a different process, wait # until the winning process is done or we timeout. while test -d "$lockdir" && test $i -gt 0; do sleep 1 i=`expr $i - 1` done fi i=`expr $i - 1` done trap - 1 2 13 15 if test $i -le 0; then echo "$0: failed to acquire lock after $numtries attempts" >&2 echo "$0: check lockdir '$lockdir'" >&2 exit 1 fi if test $stat -ne 0; then rm -f "$tmpdepfile" exit $stat fi rm -f "$depfile" # Each line is of the form `foo.o: dependent.h', # or `foo.o: dep1.h dep2.h \', or ` dep3.h dep4.h \'. # Do two passes, one to just change these to # `$object: dependent.h' and one to simply `dependent.h:'. sed "s,^[^:]*:,$object :," < "$tmpdepfile" > "$depfile" # Some versions of the HPUX 10.20 sed can't process this invocation # correctly. Breaking it into two sed invocations is a workaround. sed 's,^[^:]*: \(.*\)$,\1,;s/^\\$//;/^$/d;/:$/d' < "$tmpdepfile" \ | sed -e 's/$/ :/' >> "$depfile" rm -f "$tmpdepfile" ;; hp2) # The "hp" stanza above does not work with aCC (C++) and HP's ia64 # compilers, which have integrated preprocessors. The correct option # to use with these is +Maked; it writes dependencies to a file named # 'foo.d', which lands next to the object file, wherever that # happens to be. # Much of this is similar to the tru64 case; see comments there. set_dir_from "$object" set_base_from "$object" if test "$libtool" = yes; then tmpdepfile1=$dir$base.d tmpdepfile2=$dir.libs/$base.d "$@" -Wc,+Maked else tmpdepfile1=$dir$base.d tmpdepfile2=$dir$base.d "$@" +Maked fi stat=$? if test $stat -ne 0; then rm -f "$tmpdepfile1" "$tmpdepfile2" exit $stat fi for tmpdepfile in "$tmpdepfile1" "$tmpdepfile2" do test -f "$tmpdepfile" && break done if test -f "$tmpdepfile"; then sed -e "s,^.*\.[$lower]*:,$object:," "$tmpdepfile" > "$depfile" # Add 'dependent.h:' lines. sed -ne '2,${ s/^ *// s/ \\*$// s/$/:/ p }' "$tmpdepfile" >> "$depfile" else make_dummy_depfile fi rm -f "$tmpdepfile" "$tmpdepfile2" ;; tru64) # The Tru64 compiler uses -MD to generate dependencies as a side # effect. 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\ mv -f $(PACKAGE)-$(VERSION).tar.gz $$topdir/SOURCES; \ cp build/$(PACKAGE).spec $$topdir/SPECS; \ rpmbuild -ba $$topdir/SPECS/$(PACKAGE).spec; \ echo "-------------------------------------------------------------"; \ echo " RPMs are built, and are located under:"; \ echo " $$topdir/RPMS/"; \ echo " $$topdir/SRPMS"; \ echo "-------------------------------------------------------------" # scp $(RPM_DIR)/RPMS/*/libxc*.rpm marques@www.tddft.org:/server/www/tddft.org/programs/octopus/download/ # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: libxc-3.0.0/TODO0000664000175000017500000001105012706113517010226 00000000000000Improve existing functionals: *) Add XC_FLAGS_STABLE or XC_FLAGS_DEVELOPMENT to all functionals in libxc. Add functionals: LDA: *) McWeeny c (cited in JCP 69, 1177) R. McWeeny, in The New World of Quantum Chemistry, edited by B. Pullman and R. Parr (Reidel, Boston, 1976), p. 3. *) Handler x (JCP 61, 4824) *) Rae self-energy correction to x (CPL 18, 574 (1973)) *) ZLP x (Phys. Rev. A, 47 (1993), p. 918) and k (Chem. Phys. Lett. 232, 31) *) Proynov-Kong c [Phys. Rev. A 79, 014103 (2009)] http://journals.aps.org/pra/abstract/10.1103/PhysRevA.79.014103 GGAs: *) D.J. Tozer, N.C. Handy, Recent advances in density functional theory, Vol.2 *) functionals of Della Salla (http://www.theory-nnl.it/software.php) *) Liu and Parr (http://pra.aps.org/abstract/PRA/v55/i3/p1792_1) *) http://dx.doi.org/10.1063/1.3243845 *) df-LB94, df-revLB94 http://dx.doi.org/10.1103/PhysRevA.83.012509 *) Lambda-LB94, Q-LB94, Q-revLB94 http://dx.doi.org/10.1063/1.3684261 *) BMK (Boese-Martin for kinetics) http://scitation.aip.org/content/aip/journal/jcp/121/8/10.1063/1.1774975 *) Gilbert and Gill c [CPL 312, 511 (1999)] http://www.sciencedirect.com/science/article/pii/S0009261499008362 *) BNL (Baer-Neuhauser-Livshits) [Phys. Rev. Lett. 94, 043002 (2005) and Phys. Chem. Chem. Phys. 9, 2932 (2007)] http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.94.043002 and http://pubs.rsc.org/en/content/articlelanding/2007/cp/b617919c *) zvPBEint and zvPBEsol http://scitation.aip.org/content/aip/journal/jcp/137/19/10.1063/1.4766324 *) GAPc and GAPloc http://pubs.acs.org/doi/full/10.1021/ct500073b *) B97GGA-1 and B97-1b (A.J.Cohen,N.C.Handy, Chem.Phys.Lett., 316,160 (2000)) This is a different version of B97-1!!! *) B98-1, and VS98-1 (A.J.Cohen,N.C.Handy, Chem.Phys.Lett., 316,160 (2000)) mGGAs: *) SCAN (http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.115.036402 and http://arxiv.org/pdf/1504.03028v1.pdf) *) ISM (http://scitation.aip.org/content/aip/journal/jcp/116/15/10.1063/1.1462618) *) tau-HTCH *) KCIS, B0KCIS, B1KCIS http://jcp.aip.org/resource/1/jcpsa6/v117/i23/p10465_s1 *) regTPSS http://pubs.acs.org/doi/abs/10.1021/ct300269u *) LAP class of functionals [70] *) Perdew-Constantin laplacian-level KED functional http://link.aps.org/doi/10.1103/PhysRevB.75.155109 *) Alternative parametrizations of the TB09 functional http://dx.doi.org/10.1103/PhysRevB.85.155109 *) MCY1 and MCY2 http://dx.doi.org/10.1063/1.2179072 *) http://www.sciencedirect.com/science/article/pii/S0009261412007117 *) spin-polarized Colle-Salvetti -type correlation http://www.sciencedirect.com/science/article/pii/S0009261497002017 *) B94 [A. D. Becke, Int. J. Quantum Chem. Symp. 28, 625 (1994) and E. Proynov, Z. Gan, and J. Kong, Chem. Phys. Lett. 455, 103 (2008)] *) PK06 [E. Proynov and J. Kong, J. Chem. Theory Comput. 3, 746 (2007)] *) tau-HCTH correlation hybrids: *) http://arxiv.org/abs/1205.4999 (versions of HSE) *) http://link.aip.org/link/doi/10.1063/1.3524336 (HSE_sol) *) doi:10.1021/ct800530u (LR-omegaPBE08) *) http://arxiv.org/abs/1211.0387 *) (CAM-)S12g / (CAM-)S12h http://www.sciencedirect.com/science/article/pii/S0009261413008221 *) HISS http://scitation.aip.org/content/aip/journal/jcp/127/22/10.1063/1.2822021 [*two* range separation constants!) *) hAPBE DOI: 10.1021/ct500902p hybrid meta: *) TPSS1KCIS http://pubs.rsc.org/en/content/articlelanding/2005/cp/b416937a *) MPWKCIS1K MPW1KCIS http://pubs.acs.org/doi/pdf/10.1021/jp045141s *) PBE1KCIS http://pubs.acs.org/doi/pdf/10.1021/ct049851d *) b1b95 (54, 60) *) tpsslyp1w (1w class of functionals) *) HSEsol [L. Schimka, J. Harl and G. Kresse, JCP 134, 024116 (2011)] *) tau-HCTH hybrid check also "local" hybrids? V. V. Karasiev, J. Mol. Struct. (THEOCHEM), 493, 21 (1999). V. V. Karasiev and E. V. Ludeña, Phys. Rev. A 65, 062510 (2002). V. V. Karasiev and E. V. Ludeña, Phys. Rev. A 65, 032515 (2002). 54: Becke, A. D. Phys. ReV. A 1988, 38, 3098. 60: Becke, A. D. J. Chem. Phys. 1996, 104, 1040. 67: Rey, J.; Savin, A. Int. J. Quantum Chem. 1998, 69, 581. 68: Kreiger, J. B.; Chen, J.; Iafrate, G. J.; Savin, A. In Electronic Correlations and Materials Properties; Gonis, A., Kioussis, N., Eds; Plenum: New York, 1999; p 463. 69: Toulouse, J.; Savin, A.; Adamo, C. J. Chem. Phys. 2002, 117, 1441. 70: http://dx.doi.org/10.1016/0009-2614(94)01189-3 http://dx.doi.org/10.1002/qua.560560808 http://dx.doi.org/10.1002/(SICI)1097-461X(1997)64:4<427::AID-QUA5>3.0.CO;2-Y http://link.aip.org/link/doi/10.1063/1.1321309 http://dx.doi.org/10.1021/ct600372t libxc-3.0.0/NEWS0000664000175000017500000000116012706113516010235 00000000000000*) 2016/04/21 - release of libxc-3.0.0 *) 2016/04/21 - release of libxc-2.2.3 *) 2016/04/21 - release of libxc-2.1.3 *) 2015/02/19 - release of libxc-2.2.2 *) 2015/02/19 - release of libxc-2.1.2 *) 2014/10/30 - release of libxc-2.2.1 *) 2014/10/30 - release of libxc-2.1.1 *) 2014/03/21 - release of libxc-2.2.0 *) 2014/03/21 - release of libxc-2.1.0 *) 2014/02/18 - release of libxc-2.0.3 *) 2013/07/10 - release of libxc-2.0.2 *) 2013/01/21 - release of libxc-2.0.1 *) 2012/11/28 - release of libxc-2.0.0 *) 2011/05/12 - release of libxc-1.1 *) 2010/07/09 - release of libxc-1.0 *) 2009/03/31 - release of libxc-1.0-alpha libxc-3.0.0/README0000664000175000017500000000552012706113517010423 00000000000000This library implements many of the standard xc functionals in the market. For more information, please check the manual at http://www.tddft.org/programs/Libxc INSTALLATION ============ To install the library, just use the standard procedure: ./configure --prefix=PATH/TO/LIBXC make make check make install INFORMATION FOR DEVELOPERS ========================== The distribution is organized in the following way: ./ ./build Fedora spec files ./m4 m4 scripts used by configure.ac, and libxc.m4 use by other projects linking libxc. ./src source files ./testsuite regression tests Furthermore, the most important contents of the src directory are: xc.h - main header file with all external definitions util.h - header file with internal definitions *f90 *.F90 xc_f.c - Fortran 90 interface string_f.h xc_funcs.h - automatically generated file with the list of functionals funcs_*.c - automatically generated files with the functional definitions functionals.c - generic interface to simplify access to the different families lda.c gga.c mgga.c - interface to the different families of functionals special_functions.c - implementation of a series of special functions lda_*.c - definition of the different LDA functionals work_lda.c - code that simplifies the implementation of LDAs gga_*.c - definition of the different GGA functionals work_gga_x.c - code that simplifies the implementation of exchange GGAs work_gga_c.c - code that simplifies the implementation of some correlation GGAs work_gga_becke.c - code that simplifies the implementation of some correlation GGAs mgga_*.c - definition of the different meta-GGA functionals work_mgga_x.c - code that simplifies the implementation of exchange meta-GGAs work_mgga_c.c - code that simplifies the implementation of some correlation meta-GGAs hyb_gga_*.c - definition of the different hybrid-GGA functionals ------------------------------------------------------------------------------- Notes: *) Most functionals use the framework contained in a work_*.c file. This simplifies tremendously the implementation of the different functionals. The work_*.c is included in the gga_*.c through a preprocessor directive *) Some files contain more than one functional, as similar functionals are usually grouped together. Therefore, the best way to find where a functional is implemented is by looking at its keyword in xc_funcs.h and using grep to find the correct file. *) The files where the functionals are defined are named as family_type_name.c, where: family - functional family (lda, gga, hyb_gga, or mgga) type - type of functional (x, c, xc, or k) name - name of the functional or class of functionals

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