pax_global_header00006660000000000000000000000064134371477760014535gustar00rootroot0000000000000052 comment=c45ee4310327089aab3e1379c7fc158a510ec6ec libxc-4.3.4/000077500000000000000000000000001343714777600126465ustar00rootroot00000000000000libxc-4.3.4/.codecov.yml000066400000000000000000000004601343714777600150710ustar00rootroot00000000000000coverage: status: project: default: off automake: flags: automake cmake: flags: cmake python: target: 90% flags: python flags: python: paths: - pylibxc/ cmake: paths: - src/ automake: paths: - src/ libxc-4.3.4/.gitignore000066400000000000000000000027011343714777600146360ustar00rootroot00000000000000# Files found in several places *~ Makefile Makefile.in *.a *.o *.lo *.la *.dylib *.so *.swp # / /*.log /config.status /config.guess /config.sub /config.h /stamp-h1 /aclocal.m4 /autom4te.cache /autogen* /.deps /*.bak /configure /config.h.in /build-aux /test.x_debug /depcomp /compile /missing /install-sh /ltmain.sh /libtool /xc_version.h /test-driver /bin /include /lib # /build/ /build/libxc.pc /build/libxcf90.pc /build/libxcf03.pc /build/libxc.spec /objdir/* # /m4/ /m4/ltsugar.m4 /m4/libtool.m4 /m4/lt~obsolete.m4 /m4/ltoptions.m4 /m4/ltversion.m4 # /src/ /src/.deps /src/*.mod /src/funcs_mgga.c /src/funcs_lda.c /src/funcs_gga.c /src/funcs_lca.c /src/funcs_hyb_gga.c /src/funcs_hyb_mgga.c /src/xc_funcs.h /src/xc_set_params.h /src/libxc_set_par_inc.f90 /src/libxc_set_params_inc.f03 /src/xc_f_inc.c /src/libxc_funcs.f90 /src/libxc.f90 /src/.libs /src/funcs_key.c /src/xc-info /src/genwiki /src/libxcf03.f90 /src/libxc_inc.f03 /src/libxc_docs.txt /src/xc-threshold # /testsuite/ /testsuite/.deps /testsuite/xc-get_data /testsuite/xc-consistency /testsuite/xc-regression /testsuite/xc-error /testsuite/xc-auto /testsuite/.libs /testsuite/test-suite.log /testsuite/xc-run_testsuite.log /testsuite/xc-run_testsuite.trs # Python # Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] # Distribution / packaging .Python env/ build/temp.* develop-eggs/ dist/ downloads/ eggs/ lib/ lib64/ parts/ sdist/ var/ *.egg-info/ .installed.cfg *.egg .coverage .cache/ libxc-4.3.4/AUTHORS000066400000000000000000000003641343714777600137210ustar00rootroot00000000000000The current main developers of libxc are * Miguel A. L. Marques (marques@tddft.org) * Micael Oliveira * Susi Lehtola Previous contributors to libxc include * Xavier Andrade * Tobias Burnus * Georg Madsen (XC_GGA_X_PBEA) * David Strubbe libxc-4.3.4/CMakeLists.txt000066400000000000000000000277631343714777600154250ustar00rootroot00000000000000cmake_policy(SET CMP0048 NEW) # project_VERSION* variables populated from project(... VERSION x.x.x) string project(Libxc VERSION 4.3.4 LANGUAGES C) set(Libxc_AUTHORS "Miguel A.L. Marques and others") set(Libxc_DESCRIPTION "Exchange-correlation functionals for density-functional theory") set(Libxc_EMAIL "libxc@tddft.org") set(Libxc_URL "http://www.tddft.org/programs/Libxc") set(Libxc_LICENSE "Mozilla Public License, version 2.0 (MPL-2.0)") cmake_minimum_required(VERSION 3.0) list(APPEND CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake) ################################### Options #################################### include(psi4OptionsTools) option_with_default(CMAKE_BUILD_TYPE "Build type" Release) option_with_print(BUILD_SHARED_LIBS "Build final library as shared, not static" OFF) option_with_print(BUILD_TESTING "Compile the testing infrastructure" ON) option_with_default(BUILD_FPIC "Libraries will be compiled with position independent code" ON) if((${BUILD_SHARED_LIBS}) AND NOT ${BUILD_FPIC}) message(FATAL_ERROR "BUILD_SHARED_LIBS ON and BUILD_FPIC OFF are incompatible, as shared library requires position independent code") endif() option_with_default(NAMESPACE_INSTALL_INCLUDEDIR "Location within CMAKE_INSTALL_INCLUDEDIR to which headers are installed. Psi4 wants namespace (e.g., /libxc)" /) option_with_print(ENABLE_GENERIC "Enable mostly static linking in shared library" OFF) option_with_flags(ENABLE_XHOST "Enable processor-specific optimization" ON "-xHost" "-march=native") option_with_print(ENABLE_FORTRAN "Build Fortran 90 interface" OFF) option_with_print(ENABLE_FORTRAN03 "Build Fortran 2003 interface" OFF) ######################### Process & Validate Options ########################### include(autocmake_safeguards) include(custom_static_library) ################################# Main Project ################################# include(GNUInstallDirs) include(CMakePackageConfigHelpers) set(PN ${PROJECT_NAME}) # link -lm only if necessary find_package(StandardMathLibraryC) # check if cbrt exists and declare HAVE_CBRT if it does check_c_source_compiles ( "#include int main() { return (int)(cbrt(0.8)); }" HAVE_CBRT) if (HAVE_CBRT) add_definitions (-DHAVE_CBRT) endif (HAVE_CBRT) # <<< Build >>> # repurpose xc_version from Make for CMake set(VERSION ${PROJECT_VERSION}) set(XC_MAJOR_VERSION ${PROJECT_VERSION_MAJOR}) set(XC_MINOR_VERSION ${PROJECT_VERSION_MINOR}) set(XC_MICRO_VERSION ${PROJECT_VERSION_PATCH}) configure_file(xc_version.h.in xc_version.h @ONLY) # create dummy config.h configure_file(config.h.cmake.in config.h @ONLY) configure_file(cmake/libxc.pc.in libxc.pc @ONLY) # extract project soversion from source file(STRINGS "configure.ac" _libxc_configure_ac REGEX "XC_(CURRENT|REVISION|AGE)=") foreach(ver ${_libxc_configure_ac}) if (ver MATCHES "XC_(CURRENT|REVISION|AGE)=+([^ ]+)$") set(XC_${CMAKE_MATCH_1} "${CMAKE_MATCH_2}" CACHE INTERNAL "") endif() endforeach() set(${PROJECT_NAME}_SOVERSION ${XC_CURRENT}:${XC_REVISION}:${XC_AGE}) math(EXPR ${PROJECT_NAME}_SOMAJOR "${XC_CURRENT} - ${XC_AGE}") message(STATUS "Libxc SO Full ${${PROJECT_NAME}_SOVERSION} Major ${${PROJECT_NAME}_SOMAJOR}") set(raw_sources_list bessel.c expint_e1.c func_info.c functionals.c gga.c gga_c_am05.c gga_c_bcgp.c gga_c_bmk.c gga_c_cs1.c gga_c_ft97.c gga_c_gapc.c gga_c_gaploc.c gga_c_hcth_a.c gga_c_lm.c gga_c_lyp.c gga_c_op_b88.c gga_c_op_g96.c gga_c_op_pbe.c gga_c_op_pw91.c gga_c_op_xalpha.c gga_c_optc.c gga_c_p86.c gga_c_pbe.c gga_c_pbeloc.c gga_c_pw91.c gga_c_q2d.c gga_c_regtpss.c gga_c_revtca.c gga_c_scan_e0.c gga_c_sg4.c gga_c_sogga11.c gga_c_tca.c gga_c_w94.c gga_c_wi.c gga_c_wl.c gga_c_zpbeint.c gga_c_zvpbeint.c gga_k_dk.c gga_k_meyer.c gga_k_ol1.c gga_k_ol2.c gga_k_pearson.c gga_k_tflw.c gga_k_thakkar.c gga_k_exp4.c gga_x_2d_b86.c gga_x_2d_b86_mgc.c gga_x_2d_b88.c gga_x_2d_pbe.c gga_x_airy.c gga_x_ak13.c gga_x_am05.c gga_x_b86.c gga_x_b88.c gga_x_bayesian.c gga_x_beefvdw.c gga_x_bpccac.c gga_x_c09x.c gga_x_cap.c gga_x_chachiyo.c gga_x_dk87.c gga_x_ev93.c gga_x_ft97.c gga_x_g96.c gga_x_gg99.c gga_x_hcth_a.c gga_x_herman.c gga_x_hjs.c gga_x_hjs_b88_v2.c gga_x_htbs.c gga_x_ityh.c gga_x_kt.c gga_x_lag.c gga_x_lb.c gga_x_lg93.c gga_x_lv_rpw86.c gga_x_mpbe.c gga_x_n12.c gga_x_optx.c gga_x_pbe.c gga_x_pbea.c gga_x_pbeint.c gga_x_pbepow.c gga_x_pbetrans.c gga_x_pw86.c gga_x_pw91.c gga_x_q2d.c gga_x_rge2.c gga_x_rpbe.c gga_x_sfat.c gga_x_sg4.c gga_x_sogga11.c gga_x_ssb_sw.c gga_x_vmt.c gga_x_vmt84.c gga_x_wc.c gga_x_wpbeh.c gga_xc_1w.c gga_xc_b97.c gga_xc_edf1.c gga_xc_oblyp_d.c gga_xc_th1.c gga_xc_th2.c gga_xc_th3.c gga_xc_vv10.c hyb_gga_xc_b1wc.c hyb_gga_xc_b3lyp.c hyb_gga_xc_cam_b3lyp.c hyb_gga_xc_camy_b3lyp.c hyb_gga_xc_camy_blyp.c hyb_gga_xc_edf2.c hyb_gga_xc_hse.c hyb_gga_xc_lcy_blyp.c hyb_gga_xc_lcy_pbe.c hyb_gga_xc_o3lyp.c hyb_gga_xc_pbeh.c hyb_gga_xc_wb97.c hyb_mgga_x_dldf.c hyb_mgga_x_m05.c hyb_mgga_x_mvsh.c hyb_mgga_xc_b88b95.c hyb_mgga_xc_kcis.c hyb_mgga_xc_tpssh.c hyb_mgga_xc_wb97mv.c integrate.c lda.c lda_c_1d_csc.c lda_c_1d_loos.c lda_c_2d_amgb.c lda_c_2d_prm.c lda_c_chachiyo.c lda_c_gombas.c lda_c_hl.c lda_c_lp96.c lda_c_ml1.c lda_c_pk09.c lda_c_pw.c lda_c_pz.c lda_c_rc04.c lda_c_rpa.c lda_c_vwn.c lda_c_vwn_1.c lda_c_vwn_2.c lda_c_vwn_3.c lda_c_vwn_4.c lda_c_vwn_rpa.c lda_c_wigner.c lda_c_gk72.c lda_k_tf.c lda_k_zlp.c lda_x.c lda_x_1d.c lda_x_2d.c lda_x_erf.c lda_x_rel.c lda_xc_1d_ehwlrg.c lda_xc_ksdt.c lda_xc_teter93.c lda_xc_zlp.c mgga.c mgga_c_b88.c mgga_c_bc95.c mgga_c_cs.c mgga_c_kcis.c mgga_xc_lp90.c mgga_c_m05.c mgga_c_m06l.c mgga_c_m08.c mgga_c_pkzb.c mgga_c_revscan.c mgga_c_revtpss.c mgga_c_scan.c mgga_c_tpss.c mgga_c_tpssloc.c mgga_c_vsxc.c mgga_k_pc07.c mgga_x_2d_prhg07.c mgga_x_br89.c mgga_x_br89_explicit.c mgga_x_gvt4.c mgga_x_gx.c mgga_x_lta.c mgga_x_m06l.c mgga_x_m08.c mgga_x_m11.c mgga_x_m11_l.c mgga_x_mbeef.c mgga_x_mbeefvdw.c mgga_x_mk00.c mgga_x_mn12.c mgga_x_ms.c mgga_x_mvs.c mgga_x_pbe_gx.c mgga_x_pkzb.c mgga_x_sa_tpss.c mgga_x_scan.c mgga_x_tau_hcth.c mgga_x_tm.c mgga_x_tpss.c mgga_x_vt84.c mgga_xc_b97mv.c mgga_xc_cc06.c mgga_xc_hle17.c mgga_xc_otpss_d.c mgga_xc_zlp.c mgga_xc_b98.c mix_func.c references.c special_functions.c util.c version.c ) set(src_prefix "src/") string(REGEX REPLACE "([^;]+)" "${src_prefix}\\1" sources_list "${raw_sources_list}") set(raw_sources_list_f90 src/xc_f.c src/libxc_master.F90 gen_funcidx/libxc_funcs.f90 ) set(raw_sources_list_f03 src/libxc_master.F03 ) # when headers namespaced, xc_version include in xc.h needs to be local, not # system to be found file(READ ${src_prefix}xc.h _src_contents) string(REPLACE "" "\"xc_version.h\"" _quoted_src "${_src_contents}") file(WRITE ${PROJECT_BINARY_DIR}/${src_prefix}xc.h "${_quoted_src}") # STATIC/SHARED on below governed by BUILD_SHARED_LIBS add_library(xc ${sources_list}) target_link_libraries(xc INTERFACE ${STANDARD_MATH_LIBRARY}) set_target_properties(xc PROPERTIES POSITION_INDEPENDENT_CODE ${BUILD_FPIC} COMPILE_FLAGS "-std=c99" SOVERSION ${${PROJECT_NAME}_SOMAJOR}) if(${BUILD_SHARED_LIBS}) target_link_libraries(xc PRIVATE ${LIBC_INTERJECT}) if(APPLE) set_target_properties(xc PROPERTIES LINK_FLAGS "-undefined dynamic_lookup") endif() endif() if(ENABLE_FORTRAN OR ENABLE_FORTRAN03) enable_language(Fortran) include(FortranCInterface) # This is needed for the mangling add_definitions(-DHAVE_FORTRAN) add_library(xcf90 ${raw_sources_list_f90}) target_link_libraries(xcf90 xc) set_target_properties(xcf90 PROPERTIES POSITION_INDEPENDENT_CODE ${BUILD_FPIC}) target_compile_definitions(xcf90 PUBLIC CC_FORTRAN_INT=int ) FortranCInterface_HEADER(Libxc_MANGLE.h MACRO_NAMESPACE "FC_FUNC_" SYMBOL_NAMESPACE "FC_FUNC_") if(ENABLE_FORTRAN03) set(CMAKE_Fortran_SOURCE_FILE_EXTENSIONS ${CMAKE_Fortran_SOURCE_FILE_EXTENSIONS} "f03;F03") set_source_files_properties(${raw_sources_list_f03} PROPERTIES LANGUAGE Fortran) add_library(xcf03 ${raw_sources_list_f03}) target_link_libraries(xcf03 xc) set_target_properties(xcf03 PROPERTIES POSITION_INDEPENDENT_CODE ${BUILD_FPIC}) endif() endif() # run get_funcs.pl to generate headers for xc inclusion find_package(Perl REQUIRED) set(gen_dir "${PROJECT_BINARY_DIR}/gen_funcidx") execute_process( COMMAND ${CMAKE_COMMAND} -E make_directory ${gen_dir} TIMEOUT 5 WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}) execute_process( COMMAND ${PERL_EXECUTABLE} scripts/get_funcs.pl ${src_prefix} ${gen_dir} TIMEOUT 60 WORKING_DIRECTORY ${PROJECT_SOURCE_DIR}) add_executable(xc-info "${src_prefix}/xc-info.c") target_link_libraries(xc-info xc) add_executable(xc-threshold "${src_prefix}/xc-threshold.c") target_link_libraries(xc-threshold xc) include_directories(${PROJECT_SOURCE_DIR}/${src_prefix} # for util.h ${PROJECT_BINARY_DIR}/${src_prefix} # for xc.h ${PROJECT_BINARY_DIR} # for xc_version.h, config.h ${gen_dir}) # for xc_funcs.h if(BUILD_TESTING) find_program(BZip2_EXECUTABLE NAMES bzip2 DOC "Path to zipping utility") if(BZip2_EXECUTABLE) enable_testing () add_subdirectory(testsuite) else() message(FATAL_ERROR "Install `bzip2` command to enable tests") endif() endif() # <<< Install >>> # by default, headers NOT namespace protected install(FILES ${PROJECT_BINARY_DIR}/${src_prefix}/xc.h ${gen_dir}/xc_funcs.h ${PROJECT_BINARY_DIR}/xc_version.h ${PROJECT_SOURCE_DIR}/${src_prefix}/xc_funcs_removed.h DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}${NAMESPACE_INSTALL_INCLUDEDIR}) install(TARGETS xc xc-info xc-threshold EXPORT "${PN}Targets" RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}) if(ENABLE_FORTRAN OR ENABLE_FORTRAN03) install(TARGETS xcf90 EXPORT "${PN}Targets" RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES "${PROJECT_BINARY_DIR}/libxc_funcs_m.mod" "${PROJECT_BINARY_DIR}/xc_f90_lib_m.mod" "${PROJECT_BINARY_DIR}/xc_f90_types_m.mod" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}${NAMESPACE_INSTALL_INCLUDEDIR}) if(ENABLE_FORTRAN03) install(TARGETS xcf03 EXPORT "${PN}Targets" RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR} ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR} LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}) install(FILES "${PROJECT_BINARY_DIR}/xc_f03_lib_m.mod" DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}${NAMESPACE_INSTALL_INCLUDEDIR}) endif() endif() # <<< Export Interface >>> target_compile_definitions(xc INTERFACE USING_${PN}) target_include_directories(xc INTERFACE $) # <<< Export Config >>> # GNUInstallDirs "DATADIR" wrong here; CMake search path wants "share". set(CMAKECONFIG_INSTALL_DIR "share/cmake/${PN}") configure_package_config_file(cmake/${PN}Config.cmake.in "${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake" INSTALL_DESTINATION ${CMAKECONFIG_INSTALL_DIR}) write_basic_package_version_file(${CMAKE_CURRENT_BINARY_DIR}/${PN}ConfigVersion.cmake VERSION ${${PN}_VERSION} COMPATIBILITY AnyNewerVersion) install(FILES ${CMAKE_CURRENT_BINARY_DIR}/${PN}Config.cmake ${CMAKE_CURRENT_BINARY_DIR}/${PN}ConfigVersion.cmake DESTINATION ${CMAKECONFIG_INSTALL_DIR}) install(EXPORT "${PN}Targets" NAMESPACE "${PN}::" DESTINATION ${CMAKECONFIG_INSTALL_DIR}) install(FILES ${PROJECT_BINARY_DIR}/libxc.pc DESTINATION ${CMAKE_INSTALL_LIBDIR}/pkgconfig/) libxc-4.3.4/COPYING000066400000000000000000000405261343714777600137100ustar00rootroot00000000000000Mozilla Public License Version 2.0 ================================== 1. Definitions -------------- 1.1. "Contributor" means each individual or legal entity that creates, contributes to the creation of, or owns Covered Software. 1.2. "Contributor Version" means the combination of the Contributions of others (if any) used by a Contributor and that particular Contributor's Contribution. 1.3. "Contribution" means Covered Software of a particular Contributor. 1.4. "Covered Software" means Source Code Form to which the initial Contributor has attached the notice in Exhibit A, the Executable Form of such Source Code Form, and Modifications of such Source Code Form, in each case including portions thereof. 1.5. "Incompatible With Secondary Licenses" means (a) that the initial Contributor has attached the notice described in Exhibit B to the Covered Software; or (b) that the Covered Software was made available under the terms of version 1.1 or earlier of the License, but not also under the terms of a Secondary License. 1.6. "Executable Form" means any form of the work other than Source Code Form. 1.7. "Larger Work" means a work that combines Covered Software with other material, in a separate file or files, that is not Covered Software. 1.8. "License" means this document. 1.9. "Licensable" means having the right to grant, to the maximum extent possible, whether at the time of the initial grant or subsequently, any and all of the rights conveyed by this License. 1.10. "Modifications" means any of the following: (a) any file in Source Code Form that results from an addition to, deletion from, or modification of the contents of Covered Software; or (b) any new file in Source Code Form that contains any Covered Software. 1.11. "Patent Claims" of a Contributor means any patent claim(s), including without limitation, method, process, and apparatus claims, in any patent Licensable by such Contributor that would be infringed, but for the grant of the License, by the making, using, selling, offering for sale, having made, import, or transfer of either its Contributions or its Contributor Version. 1.12. "Secondary License" means either the GNU General Public License, Version 2.0, the GNU Lesser General Public License, Version 2.1, the GNU Affero General Public License, Version 3.0, or any later versions of those licenses. 1.13. "Source Code Form" means the form of the work preferred for making modifications. 1.14. "You" (or "Your") means an individual or a legal entity exercising rights under this License. For legal entities, "You" includes any entity that controls, is controlled by, or is under common control with You. For purposes of this definition, "control" means (a) the power, direct or indirect, to cause the direction or management of such entity, whether by contract or otherwise, or (b) ownership of more than fifty percent (50%) of the outstanding shares or beneficial ownership of such entity. 2. License Grants and Conditions -------------------------------- 2.1. Grants Each Contributor hereby grants You a world-wide, royalty-free, non-exclusive license: (a) under intellectual property rights (other than patent or trademark) Licensable by such Contributor to use, reproduce, make available, modify, display, perform, distribute, and otherwise exploit its Contributions, either on an unmodified basis, with Modifications, or as part of a Larger Work; and (b) under Patent Claims of such Contributor to make, use, sell, offer for sale, have made, import, and otherwise transfer either its Contributions or its Contributor Version. 2.2. Effective Date The licenses granted in Section 2.1 with respect to any Contribution become effective for each Contribution on the date the Contributor first distributes such Contribution. 2.3. Limitations on Grant Scope The licenses granted in this Section 2 are the only rights granted under this License. No additional rights or licenses will be implied from the distribution or licensing of Covered Software under this License. Notwithstanding Section 2.1(b) above, no patent license is granted by a Contributor: (a) for any code that a Contributor has removed from Covered Software; or (b) for infringements caused by: (i) Your and any other third party's modifications of Covered Software, or (ii) the combination of its Contributions with other software (except as part of its Contributor Version); or (c) under Patent Claims infringed by Covered Software in the absence of its Contributions. This License does not grant any rights in the trademarks, service marks, or logos of any Contributor (except as may be necessary to comply with the notice requirements in Section 3.4). 2.4. Subsequent Licenses No Contributor makes additional grants as a result of Your choice to distribute the Covered Software under a subsequent version of this License (see Section 10.2) or under the terms of a Secondary License (if permitted under the terms of Section 3.3). 2.5. Representation Each Contributor represents that the Contributor believes its Contributions are its original creation(s) or it has sufficient rights to grant the rights to its Contributions conveyed by this License. 2.6. Fair Use This License is not intended to limit any rights You have under applicable copyright doctrines of fair use, fair dealing, or other equivalents. 2.7. Conditions Sections 3.1, 3.2, 3.3, and 3.4 are conditions of the licenses granted in Section 2.1. 3. Responsibilities ------------------- 3.1. Distribution of Source Form All distribution of Covered Software in Source Code Form, including any Modifications that You create or to which You contribute, must be under the terms of this License. You must inform recipients that the Source Code Form of the Covered Software is governed by the terms of this License, and how they can obtain a copy of this License. You may not attempt to alter or restrict the recipients' rights in the Source Code Form. 3.2. Distribution of Executable Form If You distribute Covered Software in Executable Form then: (a) such Covered Software must also be made available in Source Code Form, as described in Section 3.1, and You must inform recipients of the Executable Form how they can obtain a copy of such Source Code Form by reasonable means in a timely manner, at a charge no more than the cost of distribution to the recipient; and (b) You may distribute such Executable Form under the terms of this License, or sublicense it under different terms, provided that the license for the Executable Form does not attempt to limit or alter the recipients' rights in the Source Code Form under this License. 3.3. Distribution of a Larger Work You may create and distribute a Larger Work under terms of Your choice, provided that You also comply with the requirements of this License for the Covered Software. If the Larger Work is a combination of Covered Software with a work governed by one or more Secondary Licenses, and the Covered Software is not Incompatible With Secondary Licenses, this License permits You to additionally distribute such Covered Software under the terms of such Secondary License(s), so that the recipient of the Larger Work may, at their option, further distribute the Covered Software under the terms of either this License or such Secondary License(s). 3.4. Notices You may not remove or alter the substance of any license notices (including copyright notices, patent notices, disclaimers of warranty, or limitations of liability) contained within the Source Code Form of the Covered Software, except that You may alter any license notices to the extent required to remedy known factual inaccuracies. 3.5. Application of Additional Terms You may choose to offer, and to charge a fee for, warranty, support, indemnity or liability obligations to one or more recipients of Covered Software. However, You may do so only on Your own behalf, and not on behalf of any Contributor. You must make it absolutely clear that any such warranty, support, indemnity, or liability obligation is offered by You alone, and You hereby agree to indemnify every Contributor for any liability incurred by such Contributor as a result of warranty, support, indemnity or liability terms You offer. You may include additional disclaimers of warranty and limitations of liability specific to any jurisdiction. 4. Inability to Comply Due to Statute or Regulation --------------------------------------------------- If it is impossible for You to comply with any of the terms of this License with respect to some or all of the Covered Software due to statute, judicial order, or regulation then You must: (a) comply with the terms of this License to the maximum extent possible; and (b) describe the limitations and the code they affect. Such description must be placed in a text file included with all distributions of the Covered Software under this License. Except to the extent prohibited by statute or regulation, such description must be sufficiently detailed for a recipient of ordinary skill to be able to understand it. 5. Termination -------------- 5.1. The rights granted under this License will terminate automatically if You fail to comply with any of its terms. However, if You become compliant, then the rights granted under this License from a particular Contributor are reinstated (a) provisionally, unless and until such Contributor explicitly and finally terminates Your grants, and (b) on an ongoing basis, if such Contributor fails to notify You of the non-compliance by some reasonable means prior to 60 days after You have come back into compliance. Moreover, Your grants from a particular Contributor are reinstated on an ongoing basis if such Contributor notifies You of the non-compliance by some reasonable means, this is the first time You have received notice of non-compliance with this License from such Contributor, and You become compliant prior to 30 days after Your receipt of the notice. 5.2. If You initiate litigation against any entity by asserting a patent infringement claim (excluding declaratory judgment actions, counter-claims, and cross-claims) alleging that a Contributor Version directly or indirectly infringes any patent, then the rights granted to You by any and all Contributors for the Covered Software under Section 2.1 of this License shall terminate. 5.3. In the event of termination under Sections 5.1 or 5.2 above, all end user license agreements (excluding distributors and resellers) which have been validly granted by You or Your distributors under this License prior to termination shall survive termination. ************************************************************************ * * * 6. Disclaimer of Warranty * * ------------------------- * * * * Covered Software is provided under this License on an "as is" * * basis, without warranty of any kind, either expressed, implied, or * * statutory, including, without limitation, warranties that the * * Covered Software is free of defects, merchantable, fit for a * * particular purpose or non-infringing. The entire risk as to the * * quality and performance of the Covered Software is with You. * * Should any Covered Software prove defective in any respect, You * * (not any Contributor) assume the cost of any necessary servicing, * * repair, or correction. This disclaimer of warranty constitutes an * * essential part of this License. No use of any Covered Software is * * authorized under this License except under this disclaimer. * * * ************************************************************************ ************************************************************************ * * * 7. Limitation of Liability * * -------------------------- * * * * Under no circumstances and under no legal theory, whether tort * * (including negligence), contract, or otherwise, shall any * * Contributor, or anyone who distributes Covered Software as * * permitted above, be liable to You for any direct, indirect, * * special, incidental, or consequential damages of any character * * including, without limitation, damages for lost profits, loss of * * goodwill, work stoppage, computer failure or malfunction, or any * * and all other commercial damages or losses, even if such party * * shall have been informed of the possibility of such damages. This * * limitation of liability shall not apply to liability for death or * * personal injury resulting from such party's negligence to the * * extent applicable law prohibits such limitation. Some * * jurisdictions do not allow the exclusion or limitation of * * incidental or consequential damages, so this exclusion and * * limitation may not apply to You. * * * ************************************************************************ 8. Litigation ------------- Any litigation relating to this License may be brought only in the courts of a jurisdiction where the defendant maintains its principal place of business and such litigation shall be governed by laws of that jurisdiction, without reference to its conflict-of-law provisions. Nothing in this Section shall prevent a party's ability to bring cross-claims or counter-claims. 9. Miscellaneous ---------------- This License represents the complete agreement concerning the subject matter hereof. If any provision of this License is held to be unenforceable, such provision shall be reformed only to the extent necessary to make it enforceable. Any law or regulation which provides that the language of a contract shall be construed against the drafter shall not be used to construe this License against a Contributor. 10. Versions of the License --------------------------- 10.1. New Versions Mozilla Foundation is the license steward. Except as provided in Section 10.3, no one other than the license steward has the right to modify or publish new versions of this License. Each version will be given a distinguishing version number. 10.2. Effect of New Versions You may distribute the Covered Software under the terms of the version of the License under which You originally received the Covered Software, or under the terms of any subsequent version published by the license steward. 10.3. Modified Versions If you create software not governed by this License, and you want to create a new license for such software, you may create and use a modified version of this License if you rename the license and remove any references to the name of the license steward (except to note that such modified license differs from this License). 10.4. Distributing Source Code Form that is Incompatible With Secondary Licenses If You choose to distribute Source Code Form that is Incompatible With Secondary Licenses under the terms of this version of the License, the notice described in Exhibit B of this License must be attached. Exhibit A - Source Code Form License Notice ------------------------------------------- This Source Code Form is subject to the terms of the Mozilla Public License, v. 2.0. If a copy of the MPL was not distributed with this file, You can obtain one at http://mozilla.org/MPL/2.0/. If it is not possible or desirable to put the notice in a particular file, then You may include the notice in a location (such as a LICENSE file in a relevant directory) where a recipient would be likely to look for such a notice. You may add additional accurate notices of copyright ownership. Exhibit B - "Incompatible With Secondary Licenses" Notice --------------------------------------------------------- This Source Code Form is "Incompatible With Secondary Licenses", as defined by the Mozilla Public License, v. 2.0. libxc-4.3.4/ChangeLog000066400000000000000000000405431343714777600144260ustar00rootroot00000000000000## [4.3.4] - 2019-03-04 ### Fixed - Bug in XC_HYB_GGA_XC_CAM_QTP_01. Functional erroneously had 81% LYP and 19% VWN5, whereas it is supposed to have 80% LYP and 20% VWN5 correlation. ## Changed - Authors list. ## [4.3.3] - 2019-02-11 ### Fixed - Missing pylibxc/version.py file from tarball. - Incompatible code with Python 3 in setup.py. ## [4.3.2] - 2019-02-07 ### Added - Check for bzip2 utility in CMake builds. ### Fixed - Incorrect version number in Python interfaces. - CMake build of Fortran interfaces. The build was failing due to non-existent file. - NaN issues in MGGA_X_TM. ### Changed - Handling of version number in Python interfaces. ## [4.3.1] - 2019-02-05 ### Fixed - Inclusion of xc_mgga_c_pkzb_set_params function in the public API, as this function does not exist anymore. ## [4.3.0] - 2019-01-30 ### Added - Several set_params functions to the API. These functions were removed from the API in version 4.0.0 and will be removed again in version 5.0.0, where they will be replaced by a more generic API. ### Fixed - Several issues that prevented compilation on Windows. - Inclusion of config.h in the xc.h header file. - Incorrect SOVERSION with CMake builds. - Use of non-POSIX function `strdup`. - Installation of Fortran module files with CMake. - Installation of pkg-config `.pc` file with CMake. ### Deprecated - Fortran 90 bindings. These are replaced by the Fortran 2003 bindings and should be removed in version 5.0.0. ## [4.2.3] - 2018-07-02 ### Added - Installation of a libxc.pc file by CMake. - Versioned shared library when buildbing with CMake. ### Fixed - Timeout when generating the xc_func.h file with CMake. ## [4.2.2] - 2018-06-25 ### Added - Missing testsuite/CMakeLists.txt file from the tarball. ## [4.2.1] - 2018-06-06 ### Added - Compilation of Fortran interfaces with CMake. ## [4.2.0] - 2018-06-04 ### Added - GGA functionals: X_CHACHIYO, K_EXP4, K_PBE3, K_PBE4. - HYB_MGGA: XC_B98. - pkgconfig files for the Fortran interfaces. - Missing regression tests for MGGA_X_BR89_EXPLICIT and LDA_C_GK72. ## [4.1.1] - 2018-05-08 ### Fixed - Missing python and CMake files from the tarball. ## [4.1.0] - 2018-05-07 ### Added - LDA functionals: C_GK72, C_KARASIEV, K_LP96. - MGGA functionals: X_BR89_EXPLICIT, X_REVSCAN, C_SCAN_VV10, C_REVSCAN, C_REVSCAN_VV10. - HYB_MGGA functionals: X_REVSCAN0. - Optional Python interface. - Functions to get the list of available functionals to the Fortran interfaces. ### Changed - License from LGPL to the Mozilla Public License 2 (MPL2). - CPP for Fortran sources macro, so that `cpp -C -freestanding` is used instead of `cpp -ansi`. - XC_LDA_C_LP_A and XC_LDA_C_LP_A to XC_LDA_XC_LP_A and XC_LDA_XC_LP_A, as they are exchange-correlation functionals, keeping the old constant for backward compatibility. ### Fixed - Bug in GGA_X_PBEPOW ## [4.0.5] - 2018-05-04 ### Fixed - Compilation with the PGI compiler. - Compilation with GCC 6.3.0 on Power8. - NaNs returned by MGGA_X_TM for large densities. - Small bug in maple2C script. - Bug in MGGA_X_MVS. This also affected HYB_MGGA_X_MVSH. ### Changed - Improved documentation for range-separation parameters. ## [4.0.4] - 2018-01-17 ### Fixed - Incorrect XC_CORRELATION flag in the XC_LDA_K_ZLP, XC_LDA_X_RAE, and XC_GGA_XC_HLE16 functionals. - Incorrect XC_EXCHANGE flag in the XC_GGA_C_SG4, XC_GGA_C_PBE_MOL, and XC_GGA_C_TM_PBE functionals. - Incorrect XC_EXCHANGE_CORRELATION flag in the XC_MGGA_C_SCAN_RVV10 functional. - Incorrect XC_FAMILY_MGGA family in the HYB_MGGA_XC_B0KCIS functional. ## [4.0.3] - 2017-11-20 ### Fixed - Generation of libxc_docs.txt file. ### Added - Missing C to Fortran interface for `xc_f90_nlc_coef`. ## [3.0.1] - 2017-11-20 ### Fixed - Added missing MGGA_C_SCAN implementation (fix crash in 3.0.0). - Uninitialized cam_omega, cam_alpha, and cam_beta parameters for LDA functionals. - Flags defined in the Fortran 90 interface. - Several references. - Bugs in MGGA_X_MK00 and GGA_X_B86_R. - Behavior for small tau in MGGA_XC_B97M_V and HYB_MGGA_XC_wB97M_V. - Incorrect exchange mixing for HYB_GGA_X_CAP0. - Description of several functionals. ### Added - Missing C to Fortran interface for `xc_f90_nlc_coef`. - Missing interfaces for the set_params functions in the Fortran 90 interface. ## [4.0.2] - 2017-11-03 ### Fixed - Range-separation parameter in HSE functionals was not accessible through the `xc_func_set_ext_params` function. - Incorrect XC_CORRELATION flags in the XC_LDA_XC_1D_EHWLRG functionals. - Example programs. - Inconsistencies in the README files concerning the different build systems. ## [4.0.1] - 2017-09-28 ### Added - XC_FLAGS_DEVELOPMENT flag to XC_MGGA_C_KCIS, XC_HYB_MGGA_XC_B0KCIS, XC_HYB_MGGA_XC_MPW1KCIS, XC_HYB_MGGA_XC_MPWKCIS1K, XC_HYB_MGGA_XC_PBE1KCIS, and XC_HYB_MGGA_XC_TPSS1KCIS. ### Removed - XC_FLAGS_DEVELOPMENT flag from MGGA_C_SCAN. ### Fixed - Name of several Minnesota functionals to reflect the new interface. - Missing braces in initialization of XC_MGGA_X_MN12_L, XC_HYB_MGGA_X_MN12_SX, XC_MGGA_X_MN15_L, and XC_HYB_MGGA_X_MN15. ## [4.0.0] - 2017-09-24 ### Added - LDA functionals: C_CHACHIYO, C_PK09, X_REL, XC_GDSMFB. - GGA functionals: X_EB88, X_BEEFVDW, C_PBE_MOL, C_BMK, C_TAU_HCTH, C_HYB_TAU_HCTH, XC_BEEFVDW, K_ABSP3, K_ABSP4. - HYB_GGA functionals: XC_LC_WPBE, XC_PBE_MOL0, XC_PBE_SOL0, XC_PBEB0, XC_PBE_MOLB0, XC_HSE12, XC_HSE12S, XC_HSE12, XC_HSE_SOL, XC_KMLYP. - MGGA functionals: X_BMK, X_B00, C_SCAN, C_SCAN_RVV10, C_REVM06_L. - HYB_MGGA functionals: X_TAU_HCTH. - New generic function `xc_func_set_ext_params` to set external parameters. This replaces the functional specific functions `xc_*_set_par`. - CMake based build system. It is not intended to replace the Autotools based build system, but rather to make it easier to integrate Libxc in projects that use CMake. - New interface to hybrid Minnesota exchange functionals HYB_MGGA_X_M05, HYB_MGGA_X_M05_2X, HYB_MGGA_X_M06_2X, HYB_MGGA_X_M06_HF, HYB_MGGA_X_M06, HYB_MGGA_X_M08_SO, HYB_MGGA_X_M08_HF, HYB_MGGA_X_M11. - Function `xc_func_set_dens_threshold` to set the threshold for small densities. All quantities are evaluated to zero when the density is smaller than this threshold. - New utility `xc-threshold` to evaluate the behavior of a given functional in the limit of small densities for a variety of test cases. This is particularly useful in choosing the appropriate density threshold to be set by `xc_func_set_dens_threshold`. - File **KNOWN_ISSUES** with a list of issues affecting some functionals that we are aware of. - XC_FLAGS_NEEDS_LAPLACIAN flag to signal MGGA functionals that depend on the laplacian of the density. - New **xc_funcs_removed.h** header file containing the ID's of removed functionals for backward compatibility. - Several missing functions and flags from the Fortran interfaces. - Functions to get the list of available functionals (`xc_number_of_functionals`, `xc_maximum_name_length`, `xc_available_functional_numbers`, and `xc_available_functional_names`). ### Changed - All functionals have been reimplemented using Maple to generate the corresponding C code. - Updated default density thresholds for all functionals. - Tests from the test suite are now separated by the derivative order (exc, vxc, and fxc). This allows to more easily identify the reason for failed tests and to set different tolerances for the different quantities. - Split LDA_X into LDA_X and LDA_X_REL (see added functionals above). This replaces the external parameter that allowed to choose between the relativistic and non-relativistic versions of the functional. - GGA_X_BGCP and GGA_C_BGCP to GGA_X_BCGP and GGA_C_BCGP, respectively, keeping the old constants for backward compatibility. - MGGA_C_CC06 to MGGA_XC_CC06, as the functional includes an exchange part, keeping the old constant for backward compatibility. ### Removed - Helper functionals that could be used in error instead of the true hybrid functional: MGGA_X_M05, MGGA_X_M05_2X, MGGA_X_M06_2X, MGGA_X_M06_HF, MGGA_X_M06, MGGA_X_M08_SO, MGGA_X_M08_HF, MGGA_X_M11. - Exchange-correlation functional wrappers: HYB_MGGA_XC_M05, HYB_MGGA_XC_M05_2X, HYB_MGGA_XC_M06_2X, HYB_MGGA_XC_M06_HF, HYB_MGGA_XC_M06, HYB_MGGA_XC_M08_SO, HYB_MGGA_XC_M08_HF, HYB_MGGA_XC_M11. Replaced by e.g. the combination HYB_MGGA_X_M11+MGGA_C_M11. - Functional specific functions `xc_*_set_par` to set external parameters. - Single precision version. ### Fixed - Bug in HYB_GGA_XC_CAP0. ## [3.0.0] - 2016-04-21 ### Added - Micro version number to version function and version header file. - Version_string function, which returns the version number in the following format: `major.minor.micro` - Fortran 2003 interface using the iso_c_bindings module. - lda_vxc_fxc, gga_vxc_fxc, and mgga_vxc_fxc functions to Fortran 90 interface. - LDA functionals: XC_ZLP, XC_KSDT. - GGA functionals: X_LAMBDA_LO_N, X_LAMBDA_CH_N, X_LAMBDA_OC2_N, X_EV93, C_BGCP, X_BGCP, X_GAM, X_PBEFE, X_HCTH_A, C_GAM, C_PBEFE, C_OP_PW91, X_CAP. - HYB_GGA functionals: XC_B3LYPs, XC_LRC_WPBEH, XC_LRC_WPBE, XC_WB97, XC_WB97X, XC_WB97X_V, XC_CAMY_B3LYP, XC_LC_VV10, XC_HPBEINT, XC_EDF2, XC_B3LYP5, XC_LCY_PBE, XC_LCY_BLYP, XC_CAP0. - MGGA functionals: X_MBEEF, X_MBEEFVDW, X_MVS, X_SCAN, C_TPSSLOC, C_DLDF, X_MN15_L, C_MN15_L, C_MN15 XC_ZLP, XC_B97M_V. - HYB_MGGA functionals: X_DLDF, X_MVSH, X_SCAN0, X_MN15, XC_M08_HX, XC_M08_SO, XC_WB97M_V, XC_B97_1p. ### Changed - GGA_XC_HCTH_A to GGA_C_HCTH_A, as it does not include exchange (it uses a different form for exchange than the other functionals from the HCTH family), keeping the old constant for backward compatibility. - GGA_C_VPBE to GGA_C_regTPSS, as that is the name used in the paper, keeping the old constant for backward compatibility. ### Removed * Helper functionals that can be used in error instead of the true hybrid functional: GGA_XC_B97, GGA_XC_B97_1, GGA_XC_B97_2, GGA_XC_B97_K, GGA_XC_B97_3, GGA_XC_SB98_1a, GGA_XC_SB98_1b, GGA_XC_SB98_1c, GGA_XC_SB98_2a, GGA_XC_SB98_2b, GGA_XC_SB98_2c, GGA_XC_WB97, GGA_XC_WB97X, GGA_XC_WB97X_V, GGA_C_WB97X_D, MGGA_X_MN12_SX. ### Fixed - Incorrect family for XC_HYB_MGGA_X_MS2H, which was incorrectly defined as a normal MGGA (XC_MGGA_X_MS2H). - Bugs in GGA_C_HCTH_A, GGA_XC_TH_FL, GGA_XC_TH_FC, GGA_XC_TH_FCFO, GGA_XC_TH_FCO, GGA_XC_TH1, GGA_XC_TH2, GGA_XC_TH3, GGA_XC_TH4, MGGA_X_M11, MGGA_X_M11_L, HYB_MGGA_X_MS2H. ## [2.1.3] and [2.2.3] - 2016-04-21 ### Fixed - Bugs in GGA_X_N12, GGA_C_N12, GGA_C_N12_SX, all the GGA_X_HJS_*, GGA_X_VMT84_GE, HYB_GGA_X_N12_SX, all the HYB_GGA_XC_HJS_*, HYB_GGA_XC_O3LYP, HYB_GGA_XC_X3LYP. - Bugs in second derivatives of GGA_X_B88, GGA_X_OPTB88_VDW, GGA_X_MB88, GGA_K_LLP, GGA_K_FR_B88, GGA_K_THAKKAR. - Build with gcc 6. ## [2.1.2] and [2.2.2] - 2015-02-19 ### Fixed - Bug in unpolarized version of GGA_X_LB and GGA_X_LBM. - Bugs in MGGA_C_REVTPSS, MGGA_C_M08_HX, MGGA_C_M08_SO, MGGA_C_M11, MGGA_C_M11_L. - Missing variable initialization that could cause Libxc to return wrong mixing parameters for all HYB_GGA and HYB_MGGA. ## [2.1.1] and [2.2.1] - 2014-10-30 ### Fixed - Several bugs in the build system. - Bugs in GGA_X_SOGGA11, HYB_GGA_X_SOGGA11_X, HYB_GGA_XC_CAM_B3LYP, HYB_GGA_XC_TUNED_CAM_B3LYP. ## [2.2.0] - 2014-03-21 ### Changed - Fortran bindings are now in a separate library (libxcf90). ## [2.1.0] - 2014-03-21 ### Added - New testsuite. - xc_f90_functional_get_name and xc_f90_functional_get_number Fortran wrappers. - GGA functionals: C_VPBE, C_PBEINT, C_ZPBESOL, C_ZPBEINT, C_Q2D, C_N12, C_N12_SX, X_LV_RPW86, X_N12, X_VMT_GE, X_VMT_PBE, X_VMT84_PBE, X_VMT84_GE, X_PBEINT, X_PBE_TCA, X_SFAT, X_AK13, X_PBE_MOL, X_Q2D, XC_OBLYP_D, XC_OPWLYP_D, XC_OPBE_D, K_MEYER, K_REVAPBE, K_APBEINT, K_REVAPBEINT, K_TFVW. - MGGA functionals: C_M08_HX, C_M08_SO, C_M11, C_M11_L, C_MN12_L, C_MN12_SX, C_CC06, X_MS0, X_MS1, X_MS2, X_MS2H, C_REVTPSS, X_MN12_L, X_MN12_SX, X_MK00, X_MK00B, X_BLOC, X_MODTPSS, XC_OTPSS_D, XC_TPSSLYP1W. - HYB_GGA functionals: X_N12_SX, XC_MPWLYP1M, XC_REVB3LYP. - HYB_MGGA functionals: X_M11, X_M11_L, XC_CAMY_BLYP, XC_PWB6K, XC_PW6B95, XC_HYB_MGGA_XC_REVTPSSH, XC_HYB_MGGA_XC_TPSSH. - Kxc for the following functionals GGA functionals: X_B86, X_B88, X_OPTB88_VDW, X_MB88, X_PBE, X_PBE_R, X_PBE_SOL, X_XPBE, X_PBE_JSJR, X_PBEK1_VDW, X_RGE2, X_APBE, X_PBEINT, X_PBE_TCA, X_WC, X_G96, X_RPBE, X_HTBS, X_PW86, X_PW91, X_AIRY, X_LAG, X_B86_MGC, X_BPCCAC, X_BAYESIAN, X_C09X, X_AM05, X_LG93, X_DK87_R1, X_DK87_R2, X_LV_RPW86, X_OPTX, X_SOGGA11, X_SSB_SW, X_VMT_PBE, X_VMT_GE, X_VMT84_PBE, X_VMT84_PBE, K_LLP, K_FR_B88, K_THAKKAR, K_APBE, K_REVAPBE, K_TW1, K_TW2, K_TW3, K_TW4, K_APBEINT, K_REVAPBEINT. - Kxc for HYB_GGA_X_SOGGA11_X. ### Changed - GGA_K_ABSR(1,2) to GGA_K_ABSP(1,2), keeping the old constants for backward compatibility. ## [2.0.3] - 2014-02-18 ### Fixed - Bugs in GGA_X_PBEA, MGGA_X_BR89, MGGA_X_BJ06, MGGA_X_TB09, MGGA_X_RPP09. - Bug affecting second and third derivatives with spin-polarization of LDA_XC_TETER93. - Non-initialized variable in the MGGA correlations, which could sometimes cause problems. ## [2.0.2] - 2013-07-10 ### Fixed - Bug in GGA_C_C09X. * Non-initialized variables in LDA exchange that could sometimes cause problems. * Some other small bugs. ## [2.0.1] - 2013-01-21 ### Fixed - Bug in all the B97-like GGA functionals. - Bugs in MGGA_C_TPSS, MGGA_C_PKZB, MGGA_C_VSXC, MGGA_C_BC95. - Numerical problems in the following functionals: GGA_C_WL, GGA_X_HJS, MGGA_C_OPTC, MGGA_C_TPSS, MGGA_C_PKZB. ## [2.0.0] - 2012-11-28 ### Added - Function and header file to get version number. - LDA functionals: C_VWN1, C_VWN2, C_VWN3, C_VWN4, C_RC04. - GGA functionals: C_OP, C_FT97, C_SPBE, X_SSB_SW, X_SSB, X_SSB_D, XC_HCTH_A, XC_B97_GGA1, XC_HCTH_P14, XC_HCTH_P76, XC_HCTH_407P, X_BPCCAC, C_LTA, C_revLTA, X_HJS. - HYB_GGA functionals: XC_TUNED_CAM_B3LYP, XC_BHANDH, XC_CAM-B3LYP, XC_HSE - MGGA: C_BC95, X_PKZB, C_PKZB, X_M05, C_M05, X_M05_2X, C_M05_2X, X_M06, C_M06, X_M06-L, C_M06-L, XC_M06-HF, C_M06-HF, X_M06-2x, C_M06-2x, X_M08_HX, X_M08_SO. - HYB_MGGA functionals: XC_M05, XC_M05_2X, XC_BX88B95, XC_BX86B95, XC_PWX86B95, XC_BB1K, XC_MPW1B95, XC_MPWB1K, XC_X1B95, XC_XB1K. ### Changed - Definition of tau in the metaGGAs. Now tau is the exact kinetic energy density (with the factor 1/2 included). - Default interpolation of LDA_C_VWN. - xc_hyb_gga_exx_coef function to xc_hyb_exx_coef. ### Fixed - Several bugs. ## [1.2.0] - 2012-03-22 ### Added - GGA functionals: C_SOGGA11, X_SOGGA11, X_C09X, XC_TH1, XC_TH2, XC_TH3, XC_TH4, C_LM (spin-polarized), C_WI0, X_SOGGA, XC_MOHLYP, XC_MOHLYP2, X_AIRY, X_HTBS, etc. - fxc to GGA_C_WI, GGA_C_WL, GGA_C_AM05, GGA_C_LYP, LDA_C_1D_CSC, etc. - Regression tests. ### Changed - xc_gga_exx_coef function to xc_hyb_gga_exx_coef. ### Removed - LCA functionals. ### Fixed - Several bugs. ## [1.1.0] - 2011-05-12 ### Added - New framework for GGA_C to make easier introducing new functionals. - fxc to several metaGGAs. - LDA functionals: C_GOMBAS, K_LP, K_TF - GGA functionals: X_APBE, X_MB88, X_OL2, X_HERMAN, C_APBE, C_WL, K_THAKKAR, K_TW1, K_TW2, K_TW3, K_TW4, K_APBE, K_LC94, K_PERDEW, K_VSK, K_VJKS, K_ERNZERHOF, K_DK, K_OL2, K_OL1, K_FR_PW86, K_FR_B88, K_LLP, K_PEARSON, K_VW, K_GE2, K_GOLDEN, K_YT65, K_BALTIN, K_LIEB, K_ABSR1, K_ABSR2, K_GR, K_LUDENA, K_GP85. - MGGA functionals: X_2D_PRHG07, X_2D_PRHG07_PRP10. ### Fixed - Many bugs. - Several functionals when the input density is zero. ## [1.0.0] - 2010-07-09 ### Added - LDA fucntionals: X, X_2D, X_1D, C_WIGNER, C_RPA, C_HL, C_GL, C_XALPHA, C_VWN, C_VWN_RPA, C_PZ, C_PZ_MOD, C_OB_PZ, C_PW, C_PW_MOD, C_OB_PW, C_2D_AMGB, C_2D_PRM, C_vBH, C_1D_CSC, C_ML1, C_ML2, XC_TETER93. - GGA functionals: X_PBE, X_PBE_R, X_B86, X_B86_R, X_B86_MGC, X_B88, X_G96, X_PW86, X_PW91, X_OPTX, X_DK87_R1, X_DK87_R2, X_LG93, X_FT97_A, X_FT97_B, X_PBE_SOL, X_RPBE, X_WC, X_mPW91, X_AM05, X_PBEA, X_MPBE, X_XPBE, X_2D_B86_MGC, X_BAYESIAN, X_PBE_JSJR, X_2D_B88, X_2D_B86, X_2D_PBE, X_OPTB88_VDW, X_PBEK1_VDW, X_OPTPBE_VDW, X_RGE2, C_PBE, C_LYP, C_P86, C_PBE_SOL, C_PW91, C_AM05, C_XPBE, C_LM, C_PBE_JRGX, C_RGE2, XC_LB, XC_HCTH_93, XC_HCTH_120, XC_HCTH_147, XC_HCTH_407, XC_EDF1, XC_XLYP, XC_B97, XC_B97_1, XC_B97_2, XC_B97_D, XC_B97_K, XC_B97_3, XC_PBE1W, XC_MPWLYP1W, XC_PBELYP1W, XC_SB98_1a, XC_SB98_1b, XC_SB98_1c, XC_SB98_2a, XC_SB98_2b, XC_SB98_2c, XC_B3PW91. - HYB_GGA functionals: XC_B3LYP, XC_B3P86, XC_O3LYP, XC_mPW1K, XC_PBEH, XC_B97, XC_B97_1, XC_B97_2, XC_X3LYP, XC_B1WC, XC_B97_K, XC_B97_3, XC_mPW3PW, XC_B1LYP, XC_B1PW91, XC_mPW1PW, XC_mPW3LYP, XC_SB98_1a, XC_SB98_1b, XC_SB98_1c, XC_SB98_2a, XC_SB98_2b, XC_SB98_2c. - MGGA functionals: X_LTA, X_TPSS, X_M06L, X_GVT4, X_TAU_HCTH, X_BR89, X_BJ06, X_TB09, X_RPP09, C_TPSS, C_VSXC. - LCA functionals: OMC, LCH. libxc-4.3.4/Doxyfile000066400000000000000000001776351343714777600143770ustar00rootroot00000000000000# Doxyfile 1.6.3 # This file describes the settings to be used by the documentation system # doxygen (www.doxygen.org) for a project # # All text after a hash (#) is considered a comment and will be ignored # The format is: # TAG = value [value, ...] # For lists items can also be appended using: # TAG += value [value, ...] # Values that contain spaces should be placed between quotes (" ") #--------------------------------------------------------------------------- # Project related configuration options #--------------------------------------------------------------------------- # This tag specifies the encoding used for all characters in the config file # that follow. The default is UTF-8 which is also the encoding used for all # text before the first occurrence of this tag. Doxygen uses libiconv (or the # iconv built into libc) for the transcoding. See # http://www.gnu.org/software/libiconv for the list of possible encodings. DOXYFILE_ENCODING = UTF-8 # The PROJECT_NAME tag is a single word (or a sequence of words surrounded # by quotes) that should identify the project. PROJECT_NAME = Libxc # The PROJECT_NUMBER tag can be used to enter a project or revision number. # This could be handy for archiving the generated documentation or # if some version control system is used. PROJECT_NUMBER = # The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) # base path where the generated documentation will be put. # If a relative path is entered, it will be relative to the location # where doxygen was started. If left blank the current directory will be used. OUTPUT_DIRECTORY = doc # If the CREATE_SUBDIRS tag is set to YES, then doxygen will create # 4096 sub-directories (in 2 levels) under the output directory of each output # format and will distribute the generated files over these directories. # Enabling this option can be useful when feeding doxygen a huge amount of # source files, where putting all generated files in the same directory would # otherwise cause performance problems for the file system. CREATE_SUBDIRS = NO # The OUTPUT_LANGUAGE tag is used to specify the language in which all # documentation generated by doxygen is written. Doxygen will use this # information to generate all constant output in the proper language. # The default language is English, other supported languages are: # Afrikaans, Arabic, Brazilian, Catalan, Chinese, Chinese-Traditional, # Croatian, Czech, Danish, Dutch, Esperanto, Farsi, Finnish, French, German, # Greek, Hungarian, Italian, Japanese, Japanese-en (Japanese with English # messages), Korean, Korean-en, Lithuanian, Norwegian, Macedonian, Persian, # Polish, Portuguese, Romanian, Russian, Serbian, Serbian-Cyrilic, Slovak, # Slovene, Spanish, Swedish, Ukrainian, and Vietnamese. OUTPUT_LANGUAGE = English # If the BRIEF_MEMBER_DESC tag is set to YES (the default) Doxygen will # include brief member descriptions after the members that are listed in # the file and class documentation (similar to JavaDoc). # Set to NO to disable this. BRIEF_MEMBER_DESC = YES # If the REPEAT_BRIEF tag is set to YES (the default) Doxygen will prepend # the brief description of a member or function before the detailed description. # Note: if both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the # brief descriptions will be completely suppressed. REPEAT_BRIEF = YES # This tag implements a quasi-intelligent brief description abbreviator # that is used to form the text in various listings. Each string # in this list, if found as the leading text of the brief description, will be # stripped from the text and the result after processing the whole list, is # used as the annotated text. Otherwise, the brief description is used as-is. # If left blank, the following values are used ("$name" is automatically # replaced with the name of the entity): "The $name class" "The $name widget" # "The $name file" "is" "provides" "specifies" "contains" # "represents" "a" "an" "the" ABBREVIATE_BRIEF = # If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then # Doxygen will generate a detailed section even if there is only a brief # description. ALWAYS_DETAILED_SEC = NO # If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all # inherited members of a class in the documentation of that class as if those # members were ordinary class members. Constructors, destructors and assignment # operators of the base classes will not be shown. INLINE_INHERITED_MEMB = NO # If the FULL_PATH_NAMES tag is set to YES then Doxygen will prepend the full # path before files name in the file list and in the header files. If set # to NO the shortest path that makes the file name unique will be used. FULL_PATH_NAMES = YES # If the FULL_PATH_NAMES tag is set to YES then the STRIP_FROM_PATH tag # can be used to strip a user-defined part of the path. Stripping is # only done if one of the specified strings matches the left-hand part of # the path. The tag can be used to show relative paths in the file list. # If left blank the directory from which doxygen is run is used as the # path to strip. STRIP_FROM_PATH = # The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of # the path mentioned in the documentation of a class, which tells # the reader which header file to include in order to use a class. # If left blank only the name of the header file containing the class # definition is used. Otherwise one should specify the include paths that # are normally passed to the compiler using the -I flag. STRIP_FROM_INC_PATH = # If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter # (but less readable) file names. This can be useful is your file systems # doesn't support long names like on DOS, Mac, or CD-ROM. SHORT_NAMES = NO # If the JAVADOC_AUTOBRIEF tag is set to YES then Doxygen # will interpret the first line (until the first dot) of a JavaDoc-style # comment as the brief description. If set to NO, the JavaDoc # comments will behave just like regular Qt-style comments # (thus requiring an explicit @brief command for a brief description.) JAVADOC_AUTOBRIEF = YES # If the QT_AUTOBRIEF tag is set to YES then Doxygen will # interpret the first line (until the first dot) of a Qt-style # comment as the brief description. If set to NO, the comments # will behave just like regular Qt-style comments (thus requiring # an explicit \brief command for a brief description.) QT_AUTOBRIEF = NO # The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make Doxygen # treat a multi-line C++ special comment block (i.e. a block of //! or /// # comments) as a brief description. This used to be the default behaviour. # The new default is to treat a multi-line C++ comment block as a detailed # description. Set this tag to YES if you prefer the old behaviour instead. MULTILINE_CPP_IS_BRIEF = NO # If the INHERIT_DOCS tag is set to YES (the default) then an undocumented # member inherits the documentation from any documented member that it # re-implements. INHERIT_DOCS = YES # If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce # a new page for each member. If set to NO, the documentation of a member will # be part of the file/class/namespace that contains it. SEPARATE_MEMBER_PAGES = NO # The TAB_SIZE tag can be used to set the number of spaces in a tab. # Doxygen uses this value to replace tabs by spaces in code fragments. TAB_SIZE = 8 # This tag can be used to specify a number of aliases that acts # as commands in the documentation. An alias has the form "name=value". # For example adding "sideeffect=\par Side Effects:\n" will allow you to # put the command \sideeffect (or @sideeffect) in the documentation, which # will result in a user-defined paragraph with heading "Side Effects:". # You can put \n's in the value part of an alias to insert newlines. ALIASES = # Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C # sources only. Doxygen will then generate output that is more tailored for C. # For instance, some of the names that are used will be different. The list # of all members will be omitted, etc. OPTIMIZE_OUTPUT_FOR_C = YES # Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java # sources only. Doxygen will then generate output that is more tailored for # Java. For instance, namespaces will be presented as packages, qualified # scopes will look different, etc. OPTIMIZE_OUTPUT_JAVA = NO # Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran # sources only. Doxygen will then generate output that is more tailored for # Fortran. OPTIMIZE_FOR_FORTRAN = NO # Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL # sources. Doxygen will then generate output that is tailored for # VHDL. OPTIMIZE_OUTPUT_VHDL = NO # Doxygen selects the parser to use depending on the extension of the files it parses. # With this tag you can assign which parser to use for a given extension. # Doxygen has a built-in mapping, but you can override or extend it using this tag. # The format is ext=language, where ext is a file extension, and language is one of # the parsers supported by doxygen: IDL, Java, Javascript, C#, C, C++, D, PHP, # Objective-C, Python, Fortran, VHDL, C, C++. For instance to make doxygen treat # .inc files as Fortran files (default is PHP), and .f files as C (default is Fortran), # use: inc=Fortran f=C. Note that for custom extensions you also need to set FILE_PATTERNS otherwise the files are not read by doxygen. EXTENSION_MAPPING = # If you use STL classes (i.e. std::string, std::vector, etc.) but do not want # to include (a tag file for) the STL sources as input, then you should # set this tag to YES in order to let doxygen match functions declarations and # definitions whose arguments contain STL classes (e.g. func(std::string); v.s. # func(std::string) {}). This also make the inheritance and collaboration # diagrams that involve STL classes more complete and accurate. BUILTIN_STL_SUPPORT = NO # If you use Microsoft's C++/CLI language, you should set this option to YES to # enable parsing support. CPP_CLI_SUPPORT = NO # Set the SIP_SUPPORT tag to YES if your project consists of sip sources only. # Doxygen will parse them like normal C++ but will assume all classes use public # instead of private inheritance when no explicit protection keyword is present. SIP_SUPPORT = NO # For Microsoft's IDL there are propget and propput attributes to indicate getter # and setter methods for a property. Setting this option to YES (the default) # will make doxygen to replace the get and set methods by a property in the # documentation. This will only work if the methods are indeed getting or # setting a simple type. If this is not the case, or you want to show the # methods anyway, you should set this option to NO. IDL_PROPERTY_SUPPORT = YES # If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC # tag is set to YES, then doxygen will reuse the documentation of the first # member in the group (if any) for the other members of the group. By default # all members of a group must be documented explicitly. DISTRIBUTE_GROUP_DOC = NO # Set the SUBGROUPING tag to YES (the default) to allow class member groups of # the same type (for instance a group of public functions) to be put as a # subgroup of that type (e.g. under the Public Functions section). Set it to # NO to prevent subgrouping. Alternatively, this can be done per class using # the \nosubgrouping command. SUBGROUPING = YES # When TYPEDEF_HIDES_STRUCT is enabled, a typedef of a struct, union, or enum # is documented as struct, union, or enum with the name of the typedef. So # typedef struct TypeS {} TypeT, will appear in the documentation as a struct # with name TypeT. When disabled the typedef will appear as a member of a file, # namespace, or class. And the struct will be named TypeS. This can typically # be useful for C code in case the coding convention dictates that all compound # types are typedef'ed and only the typedef is referenced, never the tag name. TYPEDEF_HIDES_STRUCT = NO # The SYMBOL_CACHE_SIZE determines the size of the internal cache use to # determine which symbols to keep in memory and which to flush to disk. # When the cache is full, less often used symbols will be written to disk. # For small to medium size projects (<1000 input files) the default value is # probably good enough. For larger projects a too small cache size can cause # doxygen to be busy swapping symbols to and from disk most of the time # causing a significant performance penality. # If the system has enough physical memory increasing the cache will improve the # performance by keeping more symbols in memory. Note that the value works on # a logarithmic scale so increasing the size by one will rougly double the # memory usage. The cache size is given by this formula: # 2^(16+SYMBOL_CACHE_SIZE). The valid range is 0..9, the default is 0, # corresponding to a cache size of 2^16 = 65536 symbols SYMBOL_CACHE_SIZE = 0 #--------------------------------------------------------------------------- # Build related configuration options #--------------------------------------------------------------------------- # If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in # documentation are documented, even if no documentation was available. # Private class members and static file members will be hidden unless # the EXTRACT_PRIVATE and EXTRACT_STATIC tags are set to YES EXTRACT_ALL = YES # If the EXTRACT_PRIVATE tag is set to YES all private members of a class # will be included in the documentation. EXTRACT_PRIVATE = YES # If the EXTRACT_STATIC tag is set to YES all static members of a file # will be included in the documentation. EXTRACT_STATIC = YES # If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) # defined locally in source files will be included in the documentation. # If set to NO only classes defined in header files are included. EXTRACT_LOCAL_CLASSES = YES # This flag is only useful for Objective-C code. When set to YES local # methods, which are defined in the implementation section but not in # the interface are included in the documentation. # If set to NO (the default) only methods in the interface are included. EXTRACT_LOCAL_METHODS = YES # If this flag is set to YES, the members of anonymous namespaces will be # extracted and appear in the documentation as a namespace called # 'anonymous_namespace{file}', where file will be replaced with the base # name of the file that contains the anonymous namespace. By default # anonymous namespace are hidden. EXTRACT_ANON_NSPACES = YES # If the HIDE_UNDOC_MEMBERS tag is set to YES, Doxygen will hide all # undocumented members of documented classes, files or namespaces. # If set to NO (the default) these members will be included in the # various overviews, but no documentation section is generated. # This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_MEMBERS = NO # If the HIDE_UNDOC_CLASSES tag is set to YES, Doxygen will hide all # undocumented classes that are normally visible in the class hierarchy. # If set to NO (the default) these classes will be included in the various # overviews. This option has no effect if EXTRACT_ALL is enabled. HIDE_UNDOC_CLASSES = NO # If the HIDE_FRIEND_COMPOUNDS tag is set to YES, Doxygen will hide all # friend (class|struct|union) declarations. # If set to NO (the default) these declarations will be included in the # documentation. HIDE_FRIEND_COMPOUNDS = NO # If the HIDE_IN_BODY_DOCS tag is set to YES, Doxygen will hide any # documentation blocks found inside the body of a function. # If set to NO (the default) these blocks will be appended to the # function's detailed documentation block. HIDE_IN_BODY_DOCS = NO # The INTERNAL_DOCS tag determines if documentation # that is typed after a \internal command is included. If the tag is set # to NO (the default) then the documentation will be excluded. # Set it to YES to include the internal documentation. INTERNAL_DOCS = NO # If the CASE_SENSE_NAMES tag is set to NO then Doxygen will only generate # file names in lower-case letters. If set to YES upper-case letters are also # allowed. This is useful if you have classes or files whose names only differ # in case and if your file system supports case sensitive file names. Windows # and Mac users are advised to set this option to NO. CASE_SENSE_NAMES = YES # If the HIDE_SCOPE_NAMES tag is set to NO (the default) then Doxygen # will show members with their full class and namespace scopes in the # documentation. If set to YES the scope will be hidden. HIDE_SCOPE_NAMES = NO # If the SHOW_INCLUDE_FILES tag is set to YES (the default) then Doxygen # will put a list of the files that are included by a file in the documentation # of that file. SHOW_INCLUDE_FILES = YES # If the FORCE_LOCAL_INCLUDES tag is set to YES then Doxygen # will list include files with double quotes in the documentation # rather than with sharp brackets. FORCE_LOCAL_INCLUDES = NO # If the INLINE_INFO tag is set to YES (the default) then a tag [inline] # is inserted in the documentation for inline members. INLINE_INFO = YES # If the SORT_MEMBER_DOCS tag is set to YES (the default) then doxygen # will sort the (detailed) documentation of file and class members # alphabetically by member name. If set to NO the members will appear in # declaration order. SORT_MEMBER_DOCS = YES # If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the # brief documentation of file, namespace and class members alphabetically # by member name. If set to NO (the default) the members will appear in # declaration order. SORT_BRIEF_DOCS = NO # If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the (brief and detailed) documentation of class members so that constructors and destructors are listed first. If set to NO (the default) the constructors will appear in the respective orders defined by SORT_MEMBER_DOCS and SORT_BRIEF_DOCS. This tag will be ignored for brief docs if SORT_BRIEF_DOCS is set to NO and ignored for detailed docs if SORT_MEMBER_DOCS is set to NO. SORT_MEMBERS_CTORS_1ST = NO # If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the # hierarchy of group names into alphabetical order. If set to NO (the default) # the group names will appear in their defined order. SORT_GROUP_NAMES = NO # If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be # sorted by fully-qualified names, including namespaces. If set to # NO (the default), the class list will be sorted only by class name, # not including the namespace part. # Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES. # Note: This option applies only to the class list, not to the # alphabetical list. SORT_BY_SCOPE_NAME = NO # The GENERATE_TODOLIST tag can be used to enable (YES) or # disable (NO) the todo list. This list is created by putting \todo # commands in the documentation. GENERATE_TODOLIST = YES # The GENERATE_TESTLIST tag can be used to enable (YES) or # disable (NO) the test list. This list is created by putting \test # commands in the documentation. GENERATE_TESTLIST = YES # The GENERATE_BUGLIST tag can be used to enable (YES) or # disable (NO) the bug list. This list is created by putting \bug # commands in the documentation. GENERATE_BUGLIST = YES # The GENERATE_DEPRECATEDLIST tag can be used to enable (YES) or # disable (NO) the deprecated list. This list is created by putting # \deprecated commands in the documentation. GENERATE_DEPRECATEDLIST= YES # The ENABLED_SECTIONS tag can be used to enable conditional # documentation sections, marked by \if sectionname ... \endif. ENABLED_SECTIONS = # The MAX_INITIALIZER_LINES tag determines the maximum number of lines # the initial value of a variable or define consists of for it to appear in # the documentation. If the initializer consists of more lines than specified # here it will be hidden. Use a value of 0 to hide initializers completely. # The appearance of the initializer of individual variables and defines in the # documentation can be controlled using \showinitializer or \hideinitializer # command in the documentation regardless of this setting. MAX_INITIALIZER_LINES = 30 # Set the SHOW_USED_FILES tag to NO to disable the list of files generated # at the bottom of the documentation of classes and structs. If set to YES the # list will mention the files that were used to generate the documentation. SHOW_USED_FILES = YES # If the sources in your project are distributed over multiple directories # then setting the SHOW_DIRECTORIES tag to YES will show the directory hierarchy # in the documentation. The default is NO. SHOW_DIRECTORIES = NO # Set the SHOW_FILES tag to NO to disable the generation of the Files page. # This will remove the Files entry from the Quick Index and from the # Folder Tree View (if specified). The default is YES. SHOW_FILES = YES # Set the SHOW_NAMESPACES tag to NO to disable the generation of the # Namespaces page. # This will remove the Namespaces entry from the Quick Index # and from the Folder Tree View (if specified). The default is YES. SHOW_NAMESPACES = YES # The FILE_VERSION_FILTER tag can be used to specify a program or script that # doxygen should invoke to get the current version for each file (typically from # the version control system). Doxygen will invoke the program by executing (via # popen()) the command , where is the value of # the FILE_VERSION_FILTER tag, and is the name of an input file # provided by doxygen. Whatever the program writes to standard output # is used as the file version. See the manual for examples. FILE_VERSION_FILTER = # The LAYOUT_FILE tag can be used to specify a layout file which will be parsed by # doxygen. The layout file controls the global structure of the generated output files # in an output format independent way. The create the layout file that represents # doxygen's defaults, run doxygen with the -l option. You can optionally specify a # file name after the option, if omitted DoxygenLayout.xml will be used as the name # of the layout file. LAYOUT_FILE = #--------------------------------------------------------------------------- # configuration options related to warning and progress messages #--------------------------------------------------------------------------- # The QUIET tag can be used to turn on/off the messages that are generated # by doxygen. Possible values are YES and NO. If left blank NO is used. QUIET = NO # The WARNINGS tag can be used to turn on/off the warning messages that are # generated by doxygen. Possible values are YES and NO. If left blank # NO is used. WARNINGS = YES # If WARN_IF_UNDOCUMENTED is set to YES, then doxygen will generate warnings # for undocumented members. If EXTRACT_ALL is set to YES then this flag will # automatically be disabled. WARN_IF_UNDOCUMENTED = YES # If WARN_IF_DOC_ERROR is set to YES, doxygen will generate warnings for # potential errors in the documentation, such as not documenting some # parameters in a documented function, or documenting parameters that # don't exist or using markup commands wrongly. WARN_IF_DOC_ERROR = YES # This WARN_NO_PARAMDOC option can be abled to get warnings for # functions that are documented, but have no documentation for their parameters # or return value. If set to NO (the default) doxygen will only warn about # wrong or incomplete parameter documentation, but not about the absence of # documentation. WARN_NO_PARAMDOC = NO # The WARN_FORMAT tag determines the format of the warning messages that # doxygen can produce. The string should contain the $file, $line, and $text # tags, which will be replaced by the file and line number from which the # warning originated and the warning text. Optionally the format may contain # $version, which will be replaced by the version of the file (if it could # be obtained via FILE_VERSION_FILTER) WARN_FORMAT = "$file:$line: $text" # The WARN_LOGFILE tag can be used to specify a file to which warning # and error messages should be written. If left blank the output is written # to stderr. WARN_LOGFILE = #--------------------------------------------------------------------------- # configuration options related to the input files #--------------------------------------------------------------------------- # The INPUT tag can be used to specify the files and/or directories that contain # documented source files. You may enter file names like "myfile.cpp" or # directories like "/usr/src/myproject". Separate the files or directories # with spaces. INPUT = src doc # This tag can be used to specify the character encoding of the source files # that doxygen parses. Internally doxygen uses the UTF-8 encoding, which is # also the default input encoding. Doxygen uses libiconv (or the iconv built # into libc) for the transcoding. See http://www.gnu.org/software/libiconv for # the list of possible encodings. INPUT_ENCODING = UTF-8 # If the value of the INPUT tag contains directories, you can use the # FILE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank the following patterns are tested: # *.c *.cc *.cxx *.cpp *.c++ *.java *.ii *.ixx *.ipp *.i++ *.inl *.h *.hh *.hxx # *.hpp *.h++ *.idl *.odl *.cs *.php *.php3 *.inc *.m *.mm *.py *.f90 FILE_PATTERNS = *.c *.h *.txt # The RECURSIVE tag can be used to turn specify whether or not subdirectories # should be searched for input files as well. Possible values are YES and NO. # If left blank NO is used. RECURSIVE = YES # The EXCLUDE tag can be used to specify files and/or directories that should # excluded from the INPUT source files. This way you can easily exclude a # subdirectory from a directory tree whose root is specified with the INPUT tag. EXCLUDE = # The EXCLUDE_SYMLINKS tag can be used select whether or not files or # directories that are symbolic links (a Unix filesystem feature) are excluded # from the input. EXCLUDE_SYMLINKS = NO # If the value of the INPUT tag contains directories, you can use the # EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude # certain files from those directories. Note that the wildcards are matched # against the file with absolute path, so to exclude all test directories # for example use the pattern */test/* EXCLUDE_PATTERNS = # The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names # (namespaces, classes, functions, etc.) that should be excluded from the # output. The symbol name can be a fully qualified name, a word, or if the # wildcard * is used, a substring. Examples: ANamespace, AClass, # AClass::ANamespace, ANamespace::*Test EXCLUDE_SYMBOLS = # The EXAMPLE_PATH tag can be used to specify one or more files or # directories that contain example code fragments that are included (see # the \include command). EXAMPLE_PATH = # If the value of the EXAMPLE_PATH tag contains directories, you can use the # EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp # and *.h) to filter out the source-files in the directories. If left # blank all files are included. EXAMPLE_PATTERNS = # If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be # searched for input files to be used with the \include or \dontinclude # commands irrespective of the value of the RECURSIVE tag. # Possible values are YES and NO. If left blank NO is used. EXAMPLE_RECURSIVE = NO # The IMAGE_PATH tag can be used to specify one or more files or # directories that contain image that are included in the documentation (see # the \image command). IMAGE_PATH = # The INPUT_FILTER tag can be used to specify a program that doxygen should # invoke to filter for each input file. Doxygen will invoke the filter program # by executing (via popen()) the command , where # is the value of the INPUT_FILTER tag, and is the name of an # input file. Doxygen will then use the output that the filter program writes # to standard output. # If FILTER_PATTERNS is specified, this tag will be # ignored. INPUT_FILTER = # The FILTER_PATTERNS tag can be used to specify filters on a per file pattern # basis. # Doxygen will compare the file name with each pattern and apply the # filter if there is a match. # The filters are a list of the form: # pattern=filter (like *.cpp=my_cpp_filter). See INPUT_FILTER for further # info on how filters are used. If FILTER_PATTERNS is empty, INPUT_FILTER # is applied to all files. FILTER_PATTERNS = # If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using # INPUT_FILTER) will be used to filter the input files when producing source # files to browse (i.e. when SOURCE_BROWSER is set to YES). FILTER_SOURCE_FILES = NO #--------------------------------------------------------------------------- # configuration options related to source browsing #--------------------------------------------------------------------------- # If the SOURCE_BROWSER tag is set to YES then a list of source files will # be generated. Documented entities will be cross-referenced with these sources. # Note: To get rid of all source code in the generated output, make sure also # VERBATIM_HEADERS is set to NO. SOURCE_BROWSER = YES # Setting the INLINE_SOURCES tag to YES will include the body # of functions and classes directly in the documentation. INLINE_SOURCES = NO # Setting the STRIP_CODE_COMMENTS tag to YES (the default) will instruct # doxygen to hide any special comment blocks from generated source code # fragments. Normal C and C++ comments will always remain visible. STRIP_CODE_COMMENTS = YES # If the REFERENCED_BY_RELATION tag is set to YES # then for each documented function all documented # functions referencing it will be listed. REFERENCED_BY_RELATION = NO # If the REFERENCES_RELATION tag is set to YES # then for each documented function all documented entities # called/used by that function will be listed. REFERENCES_RELATION = NO # If the REFERENCES_LINK_SOURCE tag is set to YES (the default) # and SOURCE_BROWSER tag is set to YES, then the hyperlinks from # functions in REFERENCES_RELATION and REFERENCED_BY_RELATION lists will # link to the source code. # Otherwise they will link to the documentation. REFERENCES_LINK_SOURCE = YES # If the USE_HTAGS tag is set to YES then the references to source code # will point to the HTML generated by the htags(1) tool instead of doxygen # built-in source browser. The htags tool is part of GNU's global source # tagging system (see http://www.gnu.org/software/global/global.html). You # will need version 4.8.6 or higher. USE_HTAGS = NO # If the VERBATIM_HEADERS tag is set to YES (the default) then Doxygen # will generate a verbatim copy of the header file for each class for # which an include is specified. Set to NO to disable this. VERBATIM_HEADERS = NO #--------------------------------------------------------------------------- # configuration options related to the alphabetical class index #--------------------------------------------------------------------------- # If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index # of all compounds will be generated. Enable this if the project # contains a lot of classes, structs, unions or interfaces. ALPHABETICAL_INDEX = YES # If the alphabetical index is enabled (see ALPHABETICAL_INDEX) then # the COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns # in which this list will be split (can be a number in the range [1..20]) COLS_IN_ALPHA_INDEX = 5 # In case all classes in a project start with a common prefix, all # classes will be put under the same header in the alphabetical index. # The IGNORE_PREFIX tag can be used to specify one or more prefixes that # should be ignored while generating the index headers. IGNORE_PREFIX = #--------------------------------------------------------------------------- # configuration options related to the HTML output #--------------------------------------------------------------------------- # If the GENERATE_HTML tag is set to YES (the default) Doxygen will # generate HTML output. GENERATE_HTML = YES # The HTML_OUTPUT tag is used to specify where the HTML docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `html' will be used as the default path. HTML_OUTPUT = html # The HTML_FILE_EXTENSION tag can be used to specify the file extension for # each generated HTML page (for example: .htm,.php,.asp). If it is left blank # doxygen will generate files with .html extension. HTML_FILE_EXTENSION = .html # The HTML_HEADER tag can be used to specify a personal HTML header for # each generated HTML page. If it is left blank doxygen will generate a # standard header. HTML_HEADER = # The HTML_FOOTER tag can be used to specify a personal HTML footer for # each generated HTML page. If it is left blank doxygen will generate a # standard footer. HTML_FOOTER = # The HTML_STYLESHEET tag can be used to specify a user-defined cascading # style sheet that is used by each HTML page. It can be used to # fine-tune the look of the HTML output. If the tag is left blank doxygen # will generate a default style sheet. Note that doxygen will try to copy # the style sheet file to the HTML output directory, so don't put your own # stylesheet in the HTML output directory as well, or it will be erased! HTML_STYLESHEET = # If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML # page will contain the date and time when the page was generated. Setting # this to NO can help when comparing the output of multiple runs. HTML_TIMESTAMP = YES # If the HTML_ALIGN_MEMBERS tag is set to YES, the members of classes, # files or namespaces will be aligned in HTML using tables. If set to # NO a bullet list will be used. HTML_ALIGN_MEMBERS = YES # If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML # documentation will contain sections that can be hidden and shown after the # page has loaded. For this to work a browser that supports # JavaScript and DHTML is required (for instance Mozilla 1.0+, Firefox # Netscape 6.0+, Internet explorer 5.0+, Konqueror, or Safari). HTML_DYNAMIC_SECTIONS = YES # If the GENERATE_DOCSET tag is set to YES, additional index files # will be generated that can be used as input for Apple's Xcode 3 # integrated development environment, introduced with OSX 10.5 (Leopard). # To create a documentation set, doxygen will generate a Makefile in the # HTML output directory. Running make will produce the docset in that # directory and running "make install" will install the docset in # ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find # it at startup. # See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html for more information. GENERATE_DOCSET = NO # When GENERATE_DOCSET tag is set to YES, this tag determines the name of the # feed. A documentation feed provides an umbrella under which multiple # documentation sets from a single provider (such as a company or product suite) # can be grouped. DOCSET_FEEDNAME = "Doxygen generated docs" # When GENERATE_DOCSET tag is set to YES, this tag specifies a string that # should uniquely identify the documentation set bundle. This should be a # reverse domain-name style string, e.g. com.mycompany.MyDocSet. Doxygen # will append .docset to the name. DOCSET_BUNDLE_ID = org.doxygen.Project # If the GENERATE_HTMLHELP tag is set to YES, additional index files # will be generated that can be used as input for tools like the # Microsoft HTML help workshop to generate a compiled HTML help file (.chm) # of the generated HTML documentation. GENERATE_HTMLHELP = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_FILE tag can # be used to specify the file name of the resulting .chm file. You # can add a path in front of the file if the result should not be # written to the html output directory. CHM_FILE = # If the GENERATE_HTMLHELP tag is set to YES, the HHC_LOCATION tag can # be used to specify the location (absolute path including file name) of # the HTML help compiler (hhc.exe). If non-empty doxygen will try to run # the HTML help compiler on the generated index.hhp. HHC_LOCATION = # If the GENERATE_HTMLHELP tag is set to YES, the GENERATE_CHI flag # controls if a separate .chi index file is generated (YES) or that # it should be included in the master .chm file (NO). GENERATE_CHI = NO # If the GENERATE_HTMLHELP tag is set to YES, the CHM_INDEX_ENCODING # is used to encode HtmlHelp index (hhk), content (hhc) and project file # content. CHM_INDEX_ENCODING = # If the GENERATE_HTMLHELP tag is set to YES, the BINARY_TOC flag # controls whether a binary table of contents is generated (YES) or a # normal table of contents (NO) in the .chm file. BINARY_TOC = NO # The TOC_EXPAND flag can be set to YES to add extra items for group members # to the contents of the HTML help documentation and to the tree view. TOC_EXPAND = YES # If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and QHP_VIRTUAL_FOLDER # are set, an additional index file will be generated that can be used as input for # Qt's qhelpgenerator to generate a Qt Compressed Help (.qch) of the generated # HTML documentation. GENERATE_QHP = NO # If the QHG_LOCATION tag is specified, the QCH_FILE tag can # be used to specify the file name of the resulting .qch file. # The path specified is relative to the HTML output folder. QCH_FILE = # The QHP_NAMESPACE tag specifies the namespace to use when generating # Qt Help Project output. For more information please see # http://doc.trolltech.com/qthelpproject.html#namespace QHP_NAMESPACE = org.doxygen.Project # The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating # Qt Help Project output. For more information please see # http://doc.trolltech.com/qthelpproject.html#virtual-folders QHP_VIRTUAL_FOLDER = doc # If QHP_CUST_FILTER_NAME is set, it specifies the name of a custom filter to add. # For more information please see # http://doc.trolltech.com/qthelpproject.html#custom-filters QHP_CUST_FILTER_NAME = # The QHP_CUST_FILT_ATTRS tag specifies the list of the attributes of the custom filter to add.For more information please see # Qt Help Project / Custom Filters. QHP_CUST_FILTER_ATTRS = # The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this project's # filter section matches. # Qt Help Project / Filter Attributes. QHP_SECT_FILTER_ATTRS = # If the GENERATE_QHP tag is set to YES, the QHG_LOCATION tag can # be used to specify the location of Qt's qhelpgenerator. # If non-empty doxygen will try to run qhelpgenerator on the generated # .qhp file. QHG_LOCATION = # If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files # will be generated, which together with the HTML files, form an Eclipse help # plugin. To install this plugin and make it available under the help contents # menu in Eclipse, the contents of the directory containing the HTML and XML # files needs to be copied into the plugins directory of eclipse. The name of # the directory within the plugins directory should be the same as # the ECLIPSE_DOC_ID value. After copying Eclipse needs to be restarted before the help appears. GENERATE_ECLIPSEHELP = NO # A unique identifier for the eclipse help plugin. When installing the plugin # the directory name containing the HTML and XML files should also have # this name. ECLIPSE_DOC_ID = org.doxygen.Project # The DISABLE_INDEX tag can be used to turn on/off the condensed index at # top of each HTML page. The value NO (the default) enables the index and # the value YES disables it. DISABLE_INDEX = NO # This tag can be used to set the number of enum values (range [1..20]) # that doxygen will group on one line in the generated HTML documentation. ENUM_VALUES_PER_LINE = 4 # The GENERATE_TREEVIEW tag is used to specify whether a tree-like index # structure should be generated to display hierarchical information. # If the tag value is set to YES, a side panel will be generated # containing a tree-like index structure (just like the one that # is generated for HTML Help). For this to work a browser that supports # JavaScript, DHTML, CSS and frames is required (i.e. any modern browser). # Windows users are probably better off using the HTML help feature. GENERATE_TREEVIEW = YES # By enabling USE_INLINE_TREES, doxygen will generate the Groups, Directories, # and Class Hierarchy pages using a tree view instead of an ordered list. USE_INLINE_TREES = NO # If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be # used to set the initial width (in pixels) of the frame in which the tree # is shown. TREEVIEW_WIDTH = 250 # Use this tag to change the font size of Latex formulas included # as images in the HTML documentation. The default is 10. Note that # when you change the font size after a successful doxygen run you need # to manually remove any form_*.png images from the HTML output directory # to force them to be regenerated. FORMULA_FONTSIZE = 10 # When the SEARCHENGINE tag is enabled doxygen will generate a search box for the HTML output. The underlying search engine uses javascript # and DHTML and should work on any modern browser. Note that when using HTML help (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET) there is already a search function so this one should # typically be disabled. For large projects the javascript based search engine # can be slow, then enabling SERVER_BASED_SEARCH may provide a better solution. SEARCHENGINE = YES # When the SERVER_BASED_SEARCH tag is enabled the search engine will be implemented using a PHP enabled web server instead of at the web client using Javascript. Doxygen will generate the search PHP script and index # file to put on the web server. The advantage of the server based approach is that it scales better to large projects and allows full text search. The disadvances is that it is more difficult to setup # and does not have live searching capabilities. SERVER_BASED_SEARCH = NO #--------------------------------------------------------------------------- # configuration options related to the LaTeX output #--------------------------------------------------------------------------- # If the GENERATE_LATEX tag is set to YES (the default) Doxygen will # generate Latex output. GENERATE_LATEX = YES # The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `latex' will be used as the default path. LATEX_OUTPUT = latex # The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be # invoked. If left blank `latex' will be used as the default command name. # Note that when enabling USE_PDFLATEX this option is only used for # generating bitmaps for formulas in the HTML output, but not in the # Makefile that is written to the output directory. LATEX_CMD_NAME = latex # The MAKEINDEX_CMD_NAME tag can be used to specify the command name to # generate index for LaTeX. If left blank `makeindex' will be used as the # default command name. MAKEINDEX_CMD_NAME = makeindex # If the COMPACT_LATEX tag is set to YES Doxygen generates more compact # LaTeX documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_LATEX = NO # The PAPER_TYPE tag can be used to set the paper type that is used # by the printer. Possible values are: a4, a4wide, letter, legal and # executive. If left blank a4wide will be used. PAPER_TYPE = a4wide # The EXTRA_PACKAGES tag can be to specify one or more names of LaTeX # packages that should be included in the LaTeX output. EXTRA_PACKAGES = # The LATEX_HEADER tag can be used to specify a personal LaTeX header for # the generated latex document. The header should contain everything until # the first chapter. If it is left blank doxygen will generate a # standard header. Notice: only use this tag if you know what you are doing! LATEX_HEADER = # If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated # is prepared for conversion to pdf (using ps2pdf). The pdf file will # contain links (just like the HTML output) instead of page references # This makes the output suitable for online browsing using a pdf viewer. PDF_HYPERLINKS = YES # If the USE_PDFLATEX tag is set to YES, pdflatex will be used instead of # plain latex in the generated Makefile. Set this option to YES to get a # higher quality PDF documentation. USE_PDFLATEX = YES # If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \\batchmode. # command to the generated LaTeX files. This will instruct LaTeX to keep # running if errors occur, instead of asking the user for help. # This option is also used when generating formulas in HTML. LATEX_BATCHMODE = NO # If LATEX_HIDE_INDICES is set to YES then doxygen will not # include the index chapters (such as File Index, Compound Index, etc.) # in the output. LATEX_HIDE_INDICES = NO # If LATEX_SOURCE_CODE is set to YES then doxygen will include source code with syntax highlighting in the LaTeX output. Note that which sources are shown also depends on other settings such as SOURCE_BROWSER. LATEX_SOURCE_CODE = NO #--------------------------------------------------------------------------- # configuration options related to the RTF output #--------------------------------------------------------------------------- # If the GENERATE_RTF tag is set to YES Doxygen will generate RTF output # The RTF output is optimized for Word 97 and may not look very pretty with # other RTF readers or editors. GENERATE_RTF = NO # The RTF_OUTPUT tag is used to specify where the RTF docs will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `rtf' will be used as the default path. RTF_OUTPUT = rtf # If the COMPACT_RTF tag is set to YES Doxygen generates more compact # RTF documents. This may be useful for small projects and may help to # save some trees in general. COMPACT_RTF = NO # If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated # will contain hyperlink fields. The RTF file will # contain links (just like the HTML output) instead of page references. # This makes the output suitable for online browsing using WORD or other # programs which support those fields. # Note: wordpad (write) and others do not support links. RTF_HYPERLINKS = NO # Load stylesheet definitions from file. Syntax is similar to doxygen's # config file, i.e. a series of assignments. You only have to provide # replacements, missing definitions are set to their default value. RTF_STYLESHEET_FILE = # Set optional variables used in the generation of an rtf document. # Syntax is similar to doxygen's config file. RTF_EXTENSIONS_FILE = #--------------------------------------------------------------------------- # configuration options related to the man page output #--------------------------------------------------------------------------- # If the GENERATE_MAN tag is set to YES (the default) Doxygen will # generate man pages GENERATE_MAN = NO # The MAN_OUTPUT tag is used to specify where the man pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `man' will be used as the default path. MAN_OUTPUT = man # The MAN_EXTENSION tag determines the extension that is added to # the generated man pages (default is the subroutine's section .3) MAN_EXTENSION = .3 # If the MAN_LINKS tag is set to YES and Doxygen generates man output, # then it will generate one additional man file for each entity # documented in the real man page(s). These additional files # only source the real man page, but without them the man command # would be unable to find the correct page. The default is NO. MAN_LINKS = NO #--------------------------------------------------------------------------- # configuration options related to the XML output #--------------------------------------------------------------------------- # If the GENERATE_XML tag is set to YES Doxygen will # generate an XML file that captures the structure of # the code including all documentation. GENERATE_XML = NO # The XML_OUTPUT tag is used to specify where the XML pages will be put. # If a relative path is entered the value of OUTPUT_DIRECTORY will be # put in front of it. If left blank `xml' will be used as the default path. XML_OUTPUT = xml # The XML_SCHEMA tag can be used to specify an XML schema, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_SCHEMA = # The XML_DTD tag can be used to specify an XML DTD, # which can be used by a validating XML parser to check the # syntax of the XML files. XML_DTD = # If the XML_PROGRAMLISTING tag is set to YES Doxygen will # dump the program listings (including syntax highlighting # and cross-referencing information) to the XML output. Note that # enabling this will significantly increase the size of the XML output. XML_PROGRAMLISTING = YES #--------------------------------------------------------------------------- # configuration options for the AutoGen Definitions output #--------------------------------------------------------------------------- # If the GENERATE_AUTOGEN_DEF tag is set to YES Doxygen will # generate an AutoGen Definitions (see autogen.sf.net) file # that captures the structure of the code including all # documentation. Note that this feature is still experimental # and incomplete at the moment. GENERATE_AUTOGEN_DEF = NO #--------------------------------------------------------------------------- # configuration options related to the Perl module output #--------------------------------------------------------------------------- # If the GENERATE_PERLMOD tag is set to YES Doxygen will # generate a Perl module file that captures the structure of # the code including all documentation. Note that this # feature is still experimental and incomplete at the # moment. GENERATE_PERLMOD = NO # If the PERLMOD_LATEX tag is set to YES Doxygen will generate # the necessary Makefile rules, Perl scripts and LaTeX code to be able # to generate PDF and DVI output from the Perl module output. PERLMOD_LATEX = NO # If the PERLMOD_PRETTY tag is set to YES the Perl module output will be # nicely formatted so it can be parsed by a human reader. # This is useful # if you want to understand what is going on. # On the other hand, if this # tag is set to NO the size of the Perl module output will be much smaller # and Perl will parse it just the same. PERLMOD_PRETTY = YES # The names of the make variables in the generated doxyrules.make file # are prefixed with the string contained in PERLMOD_MAKEVAR_PREFIX. # This is useful so different doxyrules.make files included by the same # Makefile don't overwrite each other's variables. PERLMOD_MAKEVAR_PREFIX = #--------------------------------------------------------------------------- # Configuration options related to the preprocessor #--------------------------------------------------------------------------- # If the ENABLE_PREPROCESSING tag is set to YES (the default) Doxygen will # evaluate all C-preprocessor directives found in the sources and include # files. ENABLE_PREPROCESSING = YES # If the MACRO_EXPANSION tag is set to YES Doxygen will expand all macro # names in the source code. If set to NO (the default) only conditional # compilation will be performed. Macro expansion can be done in a controlled # way by setting EXPAND_ONLY_PREDEF to YES. MACRO_EXPANSION = YES # If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES # then the macro expansion is limited to the macros specified with the # PREDEFINED and EXPAND_AS_DEFINED tags. EXPAND_ONLY_PREDEF = NO # If the SEARCH_INCLUDES tag is set to YES (the default) the includes files # in the INCLUDE_PATH (see below) will be search if a #include is found. SEARCH_INCLUDES = YES # The INCLUDE_PATH tag can be used to specify one or more directories that # contain include files that are not input files but should be processed by # the preprocessor. INCLUDE_PATH = # You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard # patterns (like *.h and *.hpp) to filter out the header-files in the # directories. If left blank, the patterns specified with FILE_PATTERNS will # be used. INCLUDE_FILE_PATTERNS = # The PREDEFINED tag can be used to specify one or more macro names that # are defined before the preprocessor is started (similar to the -D option of # gcc). The argument of the tag is a list of macros of the form: name # or name=definition (no spaces). If the definition and the = are # omitted =1 is assumed. To prevent a macro definition from being # undefined via #undef or recursively expanded use the := operator # instead of the = operator. PREDEFINED = # If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then # this tag can be used to specify a list of macro names that should be expanded. # The macro definition that is found in the sources will be used. # Use the PREDEFINED tag if you want to use a different macro definition. EXPAND_AS_DEFINED = # If the SKIP_FUNCTION_MACROS tag is set to YES (the default) then # doxygen's preprocessor will remove all function-like macros that are alone # on a line, have an all uppercase name, and do not end with a semicolon. Such # function macros are typically used for boiler-plate code, and will confuse # the parser if not removed. SKIP_FUNCTION_MACROS = YES #--------------------------------------------------------------------------- # Configuration::additions related to external references #--------------------------------------------------------------------------- # The TAGFILES option can be used to specify one or more tagfiles. # Optionally an initial location of the external documentation # can be added for each tagfile. The format of a tag file without # this location is as follows: # # TAGFILES = file1 file2 ... # Adding location for the tag files is done as follows: # # TAGFILES = file1=loc1 "file2 = loc2" ... # where "loc1" and "loc2" can be relative or absolute paths or # URLs. If a location is present for each tag, the installdox tool # does not have to be run to correct the links. # Note that each tag file must have a unique name # (where the name does NOT include the path) # If a tag file is not located in the directory in which doxygen # is run, you must also specify the path to the tagfile here. TAGFILES = # When a file name is specified after GENERATE_TAGFILE, doxygen will create # a tag file that is based on the input files it reads. GENERATE_TAGFILE = # If the ALLEXTERNALS tag is set to YES all external classes will be listed # in the class index. If set to NO only the inherited external classes # will be listed. ALLEXTERNALS = NO # If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed # in the modules index. If set to NO, only the current project's groups will # be listed. EXTERNAL_GROUPS = YES # The PERL_PATH should be the absolute path and name of the perl script # interpreter (i.e. the result of `which perl'). PERL_PATH = /usr/bin/perl #--------------------------------------------------------------------------- # Configuration options related to the dot tool #--------------------------------------------------------------------------- # If the CLASS_DIAGRAMS tag is set to YES (the default) Doxygen will # generate a inheritance diagram (in HTML, RTF and LaTeX) for classes with base # or super classes. Setting the tag to NO turns the diagrams off. Note that # this option is superseded by the HAVE_DOT option below. This is only a # fallback. It is recommended to install and use dot, since it yields more # powerful graphs. CLASS_DIAGRAMS = YES # You can define message sequence charts within doxygen comments using the \msc # command. Doxygen will then run the mscgen tool (see # http://www.mcternan.me.uk/mscgen/) to produce the chart and insert it in the # documentation. The MSCGEN_PATH tag allows you to specify the directory where # the mscgen tool resides. If left empty the tool is assumed to be found in the # default search path. MSCGEN_PATH = # If set to YES, the inheritance and collaboration graphs will hide # inheritance and usage relations if the target is undocumented # or is not a class. HIDE_UNDOC_RELATIONS = NO # If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is # available from the path. This tool is part of Graphviz, a graph visualization # toolkit from AT&T and Lucent Bell Labs. The other options in this section # have no effect if this option is set to NO (the default) HAVE_DOT = YES # By default doxygen will write a font called FreeSans.ttf to the output # directory and reference it in all dot files that doxygen generates. This # font does not include all possible unicode characters however, so when you need # these (or just want a differently looking font) you can specify the font name # using DOT_FONTNAME. You need need to make sure dot is able to find the font, # which can be done by putting it in a standard location or by setting the # DOTFONTPATH environment variable or by setting DOT_FONTPATH to the directory # containing the font. DOT_FONTNAME = FreeSans # The DOT_FONTSIZE tag can be used to set the size of the font of dot graphs. # The default size is 10pt. DOT_FONTSIZE = 10 # By default doxygen will tell dot to use the output directory to look for the # FreeSans.ttf font (which doxygen will put there itself). If you specify a # different font using DOT_FONTNAME you can set the path where dot # can find it using this tag. DOT_FONTPATH = # If the CLASS_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect inheritance relations. Setting this tag to YES will force the # the CLASS_DIAGRAMS tag to NO. CLASS_GRAPH = YES # If the COLLABORATION_GRAPH and HAVE_DOT tags are set to YES then doxygen # will generate a graph for each documented class showing the direct and # indirect implementation dependencies (inheritance, containment, and # class references variables) of the class with other documented classes. COLLABORATION_GRAPH = YES # If the GROUP_GRAPHS and HAVE_DOT tags are set to YES then doxygen # will generate a graph for groups, showing the direct groups dependencies GROUP_GRAPHS = YES # If the UML_LOOK tag is set to YES doxygen will generate inheritance and # collaboration diagrams in a style similar to the OMG's Unified Modeling # Language. UML_LOOK = NO # If set to YES, the inheritance and collaboration graphs will show the # relations between templates and their instances. TEMPLATE_RELATIONS = NO # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDE_GRAPH, and HAVE_DOT # tags are set to YES then doxygen will generate a graph for each documented # file showing the direct and indirect include dependencies of the file with # other documented files. INCLUDE_GRAPH = YES # If the ENABLE_PREPROCESSING, SEARCH_INCLUDES, INCLUDED_BY_GRAPH, and # HAVE_DOT tags are set to YES then doxygen will generate a graph for each # documented header file showing the documented files that directly or # indirectly include this file. INCLUDED_BY_GRAPH = YES # If the CALL_GRAPH and HAVE_DOT options are set to YES then # doxygen will generate a call dependency graph for every global function # or class method. Note that enabling this option will significantly increase # the time of a run. So in most cases it will be better to enable call graphs # for selected functions only using the \callgraph command. CALL_GRAPH = NO # If the CALLER_GRAPH and HAVE_DOT tags are set to YES then # doxygen will generate a caller dependency graph for every global function # or class method. Note that enabling this option will significantly increase # the time of a run. So in most cases it will be better to enable caller # graphs for selected functions only using the \callergraph command. CALLER_GRAPH = NO # If the GRAPHICAL_HIERARCHY and HAVE_DOT tags are set to YES then doxygen # will graphical hierarchy of all classes instead of a textual one. GRAPHICAL_HIERARCHY = YES # If the DIRECTORY_GRAPH, SHOW_DIRECTORIES and HAVE_DOT tags are set to YES # then doxygen will show the dependencies a directory has on other directories # in a graphical way. The dependency relations are determined by the #include # relations between the files in the directories. DIRECTORY_GRAPH = YES # The DOT_IMAGE_FORMAT tag can be used to set the image format of the images # generated by dot. Possible values are png, jpg, or gif # If left blank png will be used. DOT_IMAGE_FORMAT = png # The tag DOT_PATH can be used to specify the path where the dot tool can be # found. If left blank, it is assumed the dot tool can be found in the path. DOT_PATH = # The DOTFILE_DIRS tag can be used to specify one or more directories that # contain dot files that are included in the documentation (see the # \dotfile command). DOTFILE_DIRS = # The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of # nodes that will be shown in the graph. If the number of nodes in a graph # becomes larger than this value, doxygen will truncate the graph, which is # visualized by representing a node as a red box. Note that doxygen if the # number of direct children of the root node in a graph is already larger than # DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note # that the size of a graph can be further restricted by MAX_DOT_GRAPH_DEPTH. DOT_GRAPH_MAX_NODES = 50 # The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the # graphs generated by dot. A depth value of 3 means that only nodes reachable # from the root by following a path via at most 3 edges will be shown. Nodes # that lay further from the root node will be omitted. Note that setting this # option to 1 or 2 may greatly reduce the computation time needed for large # code bases. Also note that the size of a graph can be further restricted by # DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction. MAX_DOT_GRAPH_DEPTH = 0 # Set the DOT_TRANSPARENT tag to YES to generate images with a transparent # background. This is disabled by default, because dot on Windows does not # seem to support this out of the box. Warning: Depending on the platform used, # enabling this option may lead to badly anti-aliased labels on the edges of # a graph (i.e. they become hard to read). DOT_TRANSPARENT = NO # Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output # files in one run (i.e. multiple -o and -T options on the command line). This # makes dot run faster, but since only newer versions of dot (>1.8.10) # support this, this feature is disabled by default. DOT_MULTI_TARGETS = YES # If the GENERATE_LEGEND tag is set to YES (the default) Doxygen will # generate a legend page explaining the meaning of the various boxes and # arrows in the dot generated graphs. GENERATE_LEGEND = YES # If the DOT_CLEANUP tag is set to YES (the default) Doxygen will # remove the intermediate dot files that are used to generate # the various graphs. DOT_CLEANUP = YES libxc-4.3.4/INSTALL000066400000000000000000000366101343714777600137050ustar00rootroot00000000000000Installation 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. It uses those values to create a `Makefile' in each directory of the package. It may also create one or more `.h' files containing system-dependent definitions. Finally, it creates a shell script `config.status' that you can run in the future to recreate the current configuration, and a file `config.log' containing compiler output (useful mainly for debugging `configure'). It can also use an optional file (typically called `config.cache' and enabled with `--cache-file=config.cache' or simply `-C') that saves the results of its tests to speed up reconfiguring. Caching is disabled by default to prevent problems with accidental use of stale cache files. If you need to do unusual things to compile the package, please try to figure out how `configure' could check whether to do them, and mail diffs or instructions to the address given in the `README' so they can be considered for the next release. If you are using the cache, and at some point `config.cache' contains results you don't want to keep, you may remove or edit it. The file `configure.ac' (or `configure.in') is used to create `configure' by a program called `autoconf'. You need `configure.ac' if you want to change it or regenerate `configure' using a newer version of `autoconf'. The simplest way to compile this package is: 1. `cd' to the directory containing the package's source code and type `./configure' to configure the package for your system. Running `configure' might take a while. While running, it prints some messages telling which features it is checking for. 2. Type `make' to compile the package. 3. Optionally, type `make check' to run any self-tests that come with the package, generally using the just-built uninstalled binaries. 4. Type `make install' to install the programs and any data files and documentation. When installing into a prefix owned by root, it is recommended that the package be configured and built as a regular user, and only the `make install' phase executed with root privileges. 5. Optionally, type `make installcheck' to repeat any self-tests, but this time using the binaries in their final installed location. This target does not install anything. Running this target as a regular user, particularly if the prior `make install' required root privileges, verifies that the installation completed correctly. 6. You can remove the program binaries and object files from the source code directory by typing `make clean'. To also remove the files that `configure' created (so you can compile the package for a different kind of computer), type `make distclean'. There is also a `make maintainer-clean' target, but that is intended mainly for the package's developers. If you use it, you may have to get all sorts of other programs in order to regenerate files that came with the distribution. 7. Often, you can also type `make uninstall' to remove the installed files again. In practice, not all packages have tested that uninstallation works correctly, even though it is required by the GNU Coding Standards. 8. Some packages, particularly those that use Automake, provide `make distcheck', which can by used by developers to test that all other targets like `make install' and `make uninstall' work correctly. This target is generally not run by end users. Compilers and Options ===================== Some systems require unusual options for compilation or linking that the `configure' script does not know about. Run `./configure --help' for details on some of the pertinent environment variables. You can give `configure' initial values for configuration parameters by setting variables in the command line or in the environment. Here is an example: ./configure CC=c99 CFLAGS=-g LIBS=-lposix *Note Defining Variables::, for more details. Compiling For Multiple Architectures ==================================== You can compile the package for more than one kind of computer at the same time, by placing the object files for each architecture in their own directory. To do this, you can use GNU `make'. `cd' to the directory where you want the object files and executables to go and run the `configure' script. `configure' automatically checks for the source code in the directory that `configure' is in and in `..'. This is known as a "VPATH" build. With a non-GNU `make', it is safer to compile the package for one architecture at a time in the source code directory. After you have installed the package for one architecture, use `make distclean' before reconfiguring for another architecture. On MacOS X 10.5 and later systems, you can create libraries and executables that work on multiple system types--known as "fat" or "universal" binaries--by specifying multiple `-arch' options to the compiler but only a single `-arch' option to the preprocessor. Like this: ./configure CC="gcc -arch i386 -arch x86_64 -arch ppc -arch ppc64" \ CXX="g++ -arch i386 -arch x86_64 -arch ppc -arch ppc64" \ CPP="gcc -E" CXXCPP="g++ -E" This is not guaranteed to produce working output in all cases, you may have to build one architecture at a time and combine the results using the `lipo' tool if you have problems. Installation Names ================== By default, `make install' installs the package's commands under `/usr/local/bin', include files under `/usr/local/include', etc. You can specify an installation prefix other than `/usr/local' by giving `configure' the option `--prefix=PREFIX', where PREFIX must be an absolute file name. You can specify separate installation prefixes for architecture-specific files and architecture-independent files. If you pass the option `--exec-prefix=PREFIX' to `configure', the package uses PREFIX as the prefix for installing programs and libraries. Documentation and other data files still use the regular prefix. In addition, if you use an unusual directory layout you can give options like `--bindir=DIR' to specify different values for particular kinds of files. Run `configure --help' for a list of the directories you can set and what kinds of files go in them. In general, the default for these options is expressed in terms of `${prefix}', so that specifying just `--prefix' will affect all of the other directory specifications that were not explicitly provided. The most portable way to affect installation locations is to pass the correct locations to `configure'; however, many packages provide one or both of the following shortcuts of passing variable assignments to the `make install' command line to change installation locations without having to reconfigure or recompile. The first method involves providing an override variable for each affected directory. For example, `make install prefix=/alternate/directory' will choose an alternate location for all directory configuration variables that were expressed in terms of `${prefix}'. Any directories that were specified during `configure', but not in terms of `${prefix}', must each be overridden at install time for the entire installation to be relocated. The approach of makefile variable overrides for each directory variable is required by the GNU Coding Standards, and ideally causes no recompilation. However, some platforms have known limitations with the semantics of shared libraries that end up requiring recompilation when using this method, particularly noticeable in packages that use GNU Libtool. The second method involves providing the `DESTDIR' variable. For example, `make install DESTDIR=/alternate/directory' will prepend `/alternate/directory' before all installation names. The approach of `DESTDIR' overrides is not required by the GNU Coding Standards, and does not work on platforms that have drive letters. On the other hand, it does better at avoiding recompilation issues, and works well even when some directory options were not specified in terms of `${prefix}' at `configure' time. Optional Features ================= If the package supports it, you can cause programs to be installed with an extra prefix or suffix on their names by giving `configure' the option `--program-prefix=PREFIX' or `--program-suffix=SUFFIX'. Some packages pay attention to `--enable-FEATURE' options to `configure', where FEATURE indicates an optional part of the package. They may also pay attention to `--with-PACKAGE' options, where PACKAGE is something like `gnu-as' or `x' (for the X Window System). The `README' should mention any `--enable-' and `--with-' options that the package recognizes. For packages that use the X Window System, `configure' can usually find the X include and library files automatically, but if it doesn't, you can use the `configure' options `--x-includes=DIR' and `--x-libraries=DIR' to specify their locations. Some packages offer the ability to configure how verbose the execution of `make' will be. For these packages, running `./configure --enable-silent-rules' sets the default to minimal output, which can be overridden with `make V=1'; while running `./configure --disable-silent-rules' sets the default to verbose, which can be overridden with `make V=0'. Particular systems ================== On HP-UX, the default C compiler is not ANSI C compatible. If GNU CC is not installed, it is recommended to use the following options in order to use an ANSI C compiler: ./configure CC="cc -Ae -D_XOPEN_SOURCE=500" and if that doesn't work, install pre-built binaries of GCC for HP-UX. HP-UX `make' updates targets which have the same time stamps as their prerequisites, which makes it generally unusable when shipped generated files such as `configure' are involved. Use GNU `make' instead. On OSF/1 a.k.a. Tru64, some versions of the default C compiler cannot parse its `' header file. The option `-nodtk' can be used as a workaround. If GNU CC is not installed, it is therefore recommended to try ./configure CC="cc" and if that doesn't work, try ./configure CC="cc -nodtk" On Solaris, don't put `/usr/ucb' early in your `PATH'. This directory contains several dysfunctional programs; working variants of these programs are available in `/usr/bin'. So, if you need `/usr/ucb' in your `PATH', put it _after_ `/usr/bin'. On Haiku, software installed for all users goes in `/boot/common', not `/usr/local'. It is recommended to use the following options: ./configure --prefix=/boot/common Specifying the System Type ========================== There may be some features `configure' cannot figure out automatically, but needs to determine by the type of machine the package will run on. Usually, assuming the package is built to be run on the _same_ architectures, `configure' can figure that out, but if it prints a message saying it cannot guess the machine type, give it the `--build=TYPE' option. TYPE can either be a short name for the system type, such as `sun4', or a canonical name which has the form: CPU-COMPANY-SYSTEM where SYSTEM can have one of these forms: OS KERNEL-OS See the file `config.sub' for the possible values of each field. 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Defining Variables ================== Variables not defined in a site shell script can be set in the environment passed to `configure'. However, some packages may run configure again during the build, and the customized values of these variables may be lost. In order to avoid this problem, you should set them in the `configure' command line, using `VAR=value'. For example: ./configure CC=/usr/local2/bin/gcc causes the specified `gcc' to be used as the C compiler (unless it is overridden in the site shell script). Unfortunately, this technique does not work for `CONFIG_SHELL' due to an Autoconf limitation. Until the limitation is lifted, you can use this workaround: CONFIG_SHELL=/bin/bash ./configure CONFIG_SHELL=/bin/bash `configure' Invocation ====================== `configure' recognizes the following options to control how it operates. `--help' `-h' Print a summary of all of the options to `configure', and exit. `--help=short' `--help=recursive' Print a summary of the options unique to this package's `configure', and exit. The `short' variant lists options used only in the top level, while the `recursive' variant lists options also present in any nested packages. `--version' `-V' Print the version of Autoconf used to generate the `configure' script, and exit. `--cache-file=FILE' Enable the cache: use and save the results of the tests in FILE, traditionally `config.cache'. FILE defaults to `/dev/null' to disable caching. `--config-cache' `-C' Alias for `--cache-file=config.cache'. `--quiet' `--silent' `-q' Do not print messages saying which checks are being made. To suppress all normal output, redirect it to `/dev/null' (any error messages will still be shown). `--srcdir=DIR' Look for the package's source code in directory DIR. Usually `configure' can determine that directory automatically. `--prefix=DIR' Use DIR as the installation prefix. *note Installation Names:: for more details, including other options available for fine-tuning the installation locations. `--no-create' `-n' Run the configure checks, but stop before creating any output files. `configure' also accepts some other, not widely useful, options. Run `configure --help' for more details. libxc-4.3.4/KNOWN_ISSUES000066400000000000000000000130731343714777600145640ustar00rootroot00000000000000 The following is a list of known issues and the functionals they affect. Note that hybrid functionals are not mentioned in this list, althought they most likely inherit the problems of the semi-local functionals they are based on. List of issues ============== 1 - The implementation is known to give incorrect results and the functional should not be used in production. 2 - The implementation is known to give incorrect results when one of the spin-densities is zero or very close to zero for the following quantities: a) energy; b) first order derivatives; c) second and/or higher derivatives. 3 - The second order derivatives have strong oscillations/discontinuities. 4 - The vsigma and/or v2sigma2 derivatives have problems when sigma is zero or very close to zero. 5 - The spin-polarized version sometimes returns NaN's for large densities. List of functionals =================== Functional Issues -------------------- -------- XC_LDA_C_2D_AMGB 2(c) XC_LDA_C_BR78 2(a) XC_LDA_C_CHACHIYO 2(c) XC_LDA_C_GL 2(c) XC_LDA_C_HL 2(c) XC_LDA_C_LP_A 2(a) XC_LDA_C_LP_B 2(a) XC_LDA_C_MCWEENY 2(a) XC_LDA_C_ML1 2(a,b,c) XC_LDA_C_ML2 2(a,b,c) XC_LDA_C_OB_PW 2(c) XC_LDA_C_OB_PZ 2(c) XC_LDA_C_OW 2(a) XC_LDA_C_OW_LYP 2(a) XC_LDA_C_PK09 2(a,b,c) XC_LDA_C_PW 2(c) XC_LDA_C_PW_MOD 2(c) XC_LDA_C_PW_RPA 2(c) XC_LDA_C_PZ 2(c) XC_LDA_C_PZ_MOD 2(c) XC_LDA_C_RC04 2(b,c) XC_LDA_C_vBH 2(c) XC_LDA_C_VWN 2(c) XC_LDA_C_VWN_1 2(c) XC_LDA_C_VWN_2 2(c) XC_LDA_C_VWN_3 2(c) XC_LDA_C_VWN_4 2(c) XC_LDA_C_VWN_RPA 2(c) XC_LDA_C_XALPHA 2(b,c) XC_LDA_K_LP 2(b,c) XC_LDA_K_TF 2(b,c) XC_LDA_K_ZLP 2(c) XC_LDA_X 2(c) XC_LDA_X_1D 2(b,c) XC_LDA_X_2D 2(b,c) XC_LDA_X_ERF 2(a,b,c) XC_LDA_X_RAE 2(b,c) XC_LDA_X_REL 2(b,c) XC_LDA_XC_GDSMFB 2(b,c) XC_LDA_XC_KSDT 2(b,c) XC_LDA_XC_TETER93 2(c) XC_GGA_C_AM05 4 XC_GGA_C_APBE 2(c) XC_GGA_C_BCGP 4 XC_GGA_C_BMK 2(c), 4 XC_GGA_C_FT97 1 XC_GGA_C_GAM 2(c), 4 XC_GGA_C_GAPLOC 4 XC_GGA_C_HCTH_A 4 XC_GGA_C_LM 4 XC_GGA_C_LYP 3, 4 XC_GGA_C_N12 2(c), 4 XC_GGA_C_N12_SX 2(c), 4 XC_GGA_C_OPTC 2(b,c) XC_GGA_C_OP_B88 4 XC_GGA_C_OP_PW91 2(a,b,c) XC_GGA_C_OP_PBE 2(c) XC_GGA_C_P86 2(c) XC_GGA_C_PBE 2(c) XC_GGA_C_PBEFE 2(c) XC_GGA_C_PBEINT 2(c) XC_GGA_C_PBELOC 4 XC_GGA_C_PBE_JRGX 2(c) XC_GGA_C_PBE_MOL 2(c) XC_GGA_C_PBE_SOL 2(c) XC_GGA_C_PW91 4 XC_GGA_C_Q2D 4 XC_GGA_C_REGTPSS 4 XC_GGA_C_RGE2 2(c) XC_GGA_C_SCAN_E0 4 XC_GGA_C_SG4 4 XC_GGA_C_SOGGA11 2(c), 4 XC_GGA_C_SOGGA11_X 2(c), 4 XC_GGA_C_SPBE 2(c) XC_GGA_C_TAU_HCTH 2(c), 4 XC_GGA_C_TCA 4 XC_GGA_C_TM_PBE 2(c) XC_GGA_C_TM_LYP 3 XC_GGA_C_W94 2(a,b,c), 4 XC_GGA_C_WI0 2(c), 4 XC_GGA_C_WI 2(c), 4 XC_GGA_C_WL 2(b,c), 4 XC_GGA_C_XPBE 2(c) XC_GGA_C_ZPBEINT 2(b,c), 4 XC_GGA_C_ZPBESOL 2(b,c), 4 XC_GGA_C_ZVPBEINT 2(c), 4 XC_GGA_C_ZVPBESOL 2(c), 4 XC_GGA_K_ABSP1 3 XC_GGA_K_ABSP2 3 XC_GGA_K_ABSP3 3 XC_GGA_K_ABSP4 3 XC_GGA_K_BALTIN 3 XC_GGA_K_DK 3, 4 XC_GGA_K_ERNZERHOF 3 XC_GGA_K_GE2 3 XC_GGA_K_GOLDEN 3 XC_GGA_K_GP85 3 XC_GGA_K_GR 3 XC_GGA_K_LIEB 3 XC_GGA_K_LUDENA 3 XC_GGA_K_MEYER 3 XC_GGA_K_OL2 3 XC_GGA_K_TFVW 3 XC_GGA_K_VJKS 3 XC_GGA_K_VSK 3 XC_GGA_K_VW 3 XC_GGA_K_YT65 3 XC_GGA_X_FT97_A 4 XC_GGA_X_FT97_B 4 XC_GGA_X_GAM 4 XC_GGA_X_HERMAN 3 XC_GGA_X_HJS_B88 2(a,c) XC_GGA_X_HJS_B88_V2 4 XC_GGA_X_HJS_B97X 2(b,c), 4 XC_GGA_X_HJS_PBE 4 XC_GGA_X_HJS_PBE_SOL 4 XC_GGA_X_HTBS 3 XC_GGA_X_KT1 3 XC_GGA_X_N12 4 XC_GGA_X_OL2 3 XC_GGA_X_SOGGA11 3 XC_GGA_X_SSB 2(c), 4 XC_GGA_X_SSB_D 2(c), 4 XC_GGA_X_VMT84_GE 3 XC_GGA_X_VMT84_PBE 3 XC_GGA_X_WPBEH 4 XC_GGA_XC_B97_D 4 XC_GGA_XC_B97_GGA1 4 XC_GGA_XC_BEEFVDW 2(c) XC_GGA_XC_EDF1 2(c) XC_GGA_XC_HCTH_120 4 XC_GGA_XC_HCTH_147 4 XC_GGA_XC_HCTH_407 4 XC_GGA_XC_HCTH_407P 4 XC_GGA_XC_HCTH_93 4 XC_GGA_XC_HCTH_P14 4 XC_GGA_XC_HCTH_P76 4 XC_GGA_XC_HLE16 4 XC_GGA_XC_KT1 2(c), 3 XC_GGA_XC_KT2 2(c), 3 XC_GGA_XC_MOHLYP 2(c) XC_GGA_XC_MOHLYP2 4 XC_GGA_XC_MPWLYP1W 2(c), 4 XC_GGA_XC_OBLYP_D 4 XC_GGA_XC_OPBE_D 4 XC_GGA_XC_OPWLYP_D 4 XC_GGA_XC_PBE1W 2(c), 4 XC_GGA_XC_PBELYP1W 2(c), 4 XC_GGA_XC_TH1 1 XC_GGA_XC_TH_FL 2(c) XC_GGA_XC_XLYP 2(c), 4 XC_MGGA_C_B88 2(a,b,c) XC_MGGA_C_DLDF 2(a,b,c) XC_MGGA_C_KCIS 2(a,b,c) XC_MGGA_C_M05 2(a,b,c) XC_MGGA_C_M05_2X 2(a,b,c) XC_MGGA_C_M06 2(a,b,c) XC_MGGA_C_M06_2X 2(a,b,c) XC_MGGA_C_M06_HF 2(a,b,c) XC_MGGA_C_M06_L 2(a,b,c) XC_MGGA_C_PKZB 2(a,b,c) XC_MGGA_C_REVTPSS 2(a,b,c) XC_MGGA_C_TPSS 2(a,b,c) XC_MGGA_C_TPSSLOC 2(a,b,c) XC_MGGA_X_M11 2(b,c) XC_MGGA_X_M11_L 2(b,c) XC_MGGA_X_MBEEF 2(c) XC_MGGA_X_MBEEFVDW 2(c) XC_MGGA_X_MK00B 2(c) XC_MGGA_X_TM 5 XC_MGGA_X_VT84 2(c) XC_MGGA_XC_B97M_V 2(c) XC_MGGA_XC_OTPSS_D 2(a,b,c) XC_MGGA_XC_TPSSLYP1W 2(c) libxc-4.3.4/Makefile.am000066400000000000000000000026611343714777600147070ustar00rootroot00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This Source Code Form is subject to the terms of the Mozilla Public ## License, v. 2.0. If a copy of the MPL was not distributed with this ## file, You can obtain one at http://mozilla.org/MPL/2.0/. ## ACLOCAL_AMFLAGS = -I m4 SUBDIRS = build scripts maple src testsuite cmake pylibxc include_HEADERS = xc_version.h EXTRA_DIST = ChangeLog PACKAGING TODO KNOWN_ISSUES setup.py config.h.cmake.in CMakeLists.txt CLEANFILES = *~ *.bak # 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: (cd $(srcdir)/src && ../scripts/get_references.pl ../libxc.bib) 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-4.3.4/NEWS000066400000000000000000000024611343714777600133500ustar00rootroot00000000000000*) 2019/02/11 - release of libxc-4.3.3 *) 2019/02/07 - release of libxc-4.3.2 *) 2019/02/05 - release of libxc-4.3.1 *) 2019/01/30 - release of libxc-4.3.0 *) 2018/07/02 - release of libxc-4.2.3 *) 2018/06/25 - release of libxc-4.2.2 *) 2018/06/06 - release of libxc-4.2.1 *) 2018/06/04 - release of libxc-4.2.0 *) 2018/05/09 - release of libxc-4.1.1 *) 2018/05/07 - release of libxc-4.1.0 *) 2018/05/04 - release of libxc-4.0.5 *) 2018/01/17 - release of libxc-4.0.4 *) 2017/11/20 - release of libxc-4.0.3 *) 2017/11/20 - release of libxc-3.0.1 *) 2017/11/03 - release of libxc-4.0.2 *) 2017/09/28 - release of libxc-4.0.1 *) 2017/09/24 - release of libxc-4.0.0 *) 2017/06/07 - migration from svn to git *) 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-4.3.4/PACKAGING000066400000000000000000000020371343714777600140570ustar00rootroot00000000000000How to build: Standard ./configure; make; make install Dependencies: None New releases: 2019/02/11 Version 4.3.3 2019/02/07 Version 4.3.2 2019/02/05 Version 4.3.1 2019/01/30 Version 4.3.0 2018/07/02 Version 4.2.3 2018/06/25 Version 4.2.2 2018/06/06 Version 4.2.1 2018/06/04 Version 4.2.0 2018/05/09 Version 4.1.1 2018/05/07 Version 4.1.0 2018/05/04 Version 4.0.5 2018/01/17 Version 4.0.4 2017/11/20 Version 4.0.3 2017/11/20 Version 3.0.1 2017/11/03 Version 4.0.2 2017/09/28 Version 4.0.1 2017/09/24 Version 4.0.0 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: https://gitlab.com/libxc/libxc/issues Git server git@gitlab.com:libxc/libxc.git libxc-4.3.4/README000066400000000000000000000137021343714777600135310ustar00rootroot00000000000000Libxc ===== Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by a variety of programs. For more information, please check the manual at http://www.tddft.org/programs/Libxc INSTALLATION ============ Autotools --------- The recommended way to install the library is by using GNU Autotools. To install the library, just use the standard procedure: ./configure --prefix=PATH/TO/LIBXC make make check make install If you're not using a stable release tarball, you'll first need to generate configure with: autoreconf -i CMake ----- Support for CMake has also been recently contributed by Lori Burns. The CMake file has the following caveats * tested on Linux and Mac, static and shared lib, namespaced and non-namespaced headers, but really only to the extent that it works for Psi4 * all the fancy libtool options and Fortran interface _not_ tested * test suite executed after build via `ctest`. But it has always totally passed or totally failed, which doesn't inspire confidence * The generated `libxc_docs.txt` is large, and the generation step sometimes balks on it, leading to `xc_funcs.h` not found errors. Just execute again. 1) Building with CMake Use the following procedure: cmake -H. -Bobjdir cd objdir && make make test make install The build is also responsive to * static/shared toggle `BUILD_SHARED_LIBS` * install location `CMAKE_INSTALL_PREFIX` * namespacing of headers `NAMESPACE_INSTALL_INCLUDEDIR` * of course, `CMAKE_C_COMPILER`, `BUILD_TESTING`, and `CMAKE_C_FLAGS` See CMakeLists.txt for options details. All these build options should be passed as `cmake -DOPTION`. 2) Detecting with CMake CMake builds install with `LibxcConfig.cmake`, `LibxcConfigVersion.cmake`, and `LibxcTargets.cmake` files suitable for use with CMake [`find_package()`](https://cmake.org/cmake/help/v3.2/command/find_package.html) in `CONFIG` mode. * `find_package(Libxc)` - find any xc libraries and headers * `find_package(Libxc 3.0.0 EXACT CONFIG REQUIRED COMPONENTS static)` - find Libxc exactly version 3.0.0 built with static libraries or die trying See cmake/LibxcConfig.cmake.in for details of how to detect the Config file and what CMake variables and targets are exported to your project. 3) Use with CMake After `find_package(Libxc ...)`, * test if package found with `if(${Libxc_FOUND})` or `if(TARGET Libxc::xc)` * link to library (establishes dependency), including header and definitions configuration with `target_link_libraries(mytarget Libxc::xc)` * include header files using `target_include_directories(mytarget PRIVATE $)` * compile target applying `-DUSING_Libxc` definition using `target_compile_definitions(mytarget PRIVATE $)` FILE ORGANIZATION ================= The distribution is organized as follows ./cmake CMake helper files ./build pkgconfig and Fedora spec files ./m4 m4 scripts used by configure.ac, and libxc.m4 used by other projects linking to libxc ./maple the Maple source code for the functionals ./scripts various scripts for libxc development ./src source files ./testsuite regression tests The most important contents of the src directory for users are xc.h main header file with all external definitions xc_funcs.h automatically generated file with the list of functionals In addition, developers will be interested in the following util.h header file with internal definitions *.f90 *.F90 xc_f.c string_f.h Fortran 90 interface *.f03 *.F03 Fortran 2003 interface 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 hyb_gga_*.c definition of the different hybrid GGA functionals hyb_mgga_*.c definition of the different hybrid meta-GGA functionals lda_*.c definition of the different LDA functionals gga_*.c definition of the different GGA functionals mgga_*.c definition of the different meta-GGA functionals work_lda.c code that simplifies the implementation of LDAs 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_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 Notes: * Most functionals use the framework contained in a work_*.c file. This simplifies tremendously the implementation of the different functionals. The work_*.c are #include'd in the functional implementations 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 libxc-4.3.4/README.md000066400000000000000000000151061343714777600141300ustar00rootroot00000000000000# Libxc Libxc is a library of exchange-correlation functionals for density-functional theory. The aim is to provide a portable, well tested and reliable set of exchange and correlation functionals that can be used by a variety of programs. For more information, please check the manual at http://www.tddft.org/programs/Libxc ## INSTALLATION ### Autotools The recommended way to install the library is by using GNU Autotools. To install the library, just use the standard procedure: ``` ./configure --prefix=PATH/TO/LIBXC make make check make install ``` If you're not using a stable release tarball, you'll first need to generate ```configure``` with ```autoreconf -i```. ### CMake Support for CMake has also been recently contributed by Lori Burns. The CMake file has the following caveats * tested on Linux and Mac, static and shared lib, namespaced and non-namespaced headers, but really only to the extent that it works for Psi4 * all the fancy libtool options and Fortran interface _not_ tested * test suite executed after build via `ctest`. But it has always totally passed or totally failed, which doesn't inspire confidence * The generated `libxc_docs.txt` is large, and the generation step sometimes balks on it, leading to `xc_funcs.h` not found errors. Just execute again. #### Building with CMake Use the following procedure: ```bash cmake -H. -Bobjdir cd objdir && make make test make install ``` The build is also responsive to * static/shared toggle `BUILD_SHARED_LIBS` * install location `CMAKE_INSTALL_PREFIX` * namespacing of headers `NAMESPACE_INSTALL_INCLUDEDIR` * of course, `CMAKE_C_COMPILER`, `BUILD_TESTING`, and `CMAKE_C_FLAGS` See [CMakeLists.txt](CMakeLists.txt) for options details. All these build options should be passed as `cmake -DOPTION`. #### Detecting with CMake CMake builds install with `LibxcConfig.cmake`, `LibxcConfigVersion.cmake`, and `LibxcTargets.cmake` files suitable for use with CMake [`find_package()`](https://cmake.org/cmake/help/v3.2/command/find_package.html) in `CONFIG` mode. * `find_package(Libxc)` - find any xc libraries and headers * `find_package(Libxc 3.0.0 EXACT CONFIG REQUIRED COMPONENTS static)` - find Libxc exactly version 3.0.0 built with static libraries or die trying See [cmake/LibxcConfig.cmake.in](cmake/LibxcConfig.cmake.in) for details of how to detect the Config file and what CMake variables and targets are exported to your project. #### Use with CMake After `find_package(Libxc ...)`, * test if package found with `if(${Libxc_FOUND})` or `if(TARGET Libxc::xc)` * link to library (establishes dependency), including header and definitions configuration with `target_link_libraries(mytarget Libxc::xc)` * include header files using `target_include_directories(mytarget PRIVATE $)` * compile target applying `-DUSING_Libxc` definition using `target_compile_definitions(mytarget PRIVATE $)` #### Python Library Optional Python bindings are available through the cytpes module. To install into Python site-packages plese run: `python setup.py install` or, to install locally for development: `python setup.py develop` The Python bindings require the CMake compilation pathway and the Python Numerical Python library. A short usage example is provided below: ```python # Build functional >>> func = pylibxc.LibXCFunctional("gga_c_pbe", "unpolarized") # Create input >>> inp = {} >>> inp["rho"] = np.random.random((3)) >>> inp["sigma"] = np.random.random((3)) # Compute >>> ret = func.compute(inp) >>> for k, v in ret.items(): >>> print(k, v) zk [[-0.06782171 -0.05452743 -0.04663709]] vrho [[-0.08349967 -0.0824188 -0.08054892]] vsigma [[ 0.00381277 0.00899967 0.01460601]] ``` ## FILE ORGANIZATION The distribution is organized as follows | | | | --- | --- | | ./cmake | CMake helper files | | ./build | pkgconfig and Fedora spec files | | ./m4 | m4 scripts used by configure.ac, and libxc.m4 used by other projects linking to libxc | | ./maple |the Maple source code for the functionals | | ./scripts | various scripts for libxc development | | ./src | source files | | ./testsuite | regression tests | The most important contents of the src directory for users are | | | | ------------------- | ---------------------------------------------- | | xc.h | main header file with all external definitions | | xc_funcs.h | automatically generated file with the list of functionals | In addition, developers will be interested in the following | | | | ------------------- | ---------------------------------------------- | | util.h | header file with internal definitions | | \*.f90 \*.F90 xc_f.c string_f.h | Fortran 90 interface | | \*.f03 \*.F03 | Fortran 2003 interface | | 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 | | hyb_gga_*.c | definition of the different hybrid GGA functionals | | hyb_mgga_*.c | definition of the different hybrid meta-GGA functionals | | lda_*.c | definition of the different LDA functionals | | gga_*.c | definition of the different GGA functionals | | mgga_*.c | definition of the different meta-GGA functionals | | work_lda.c | code that simplifies the implementation of LDAs | | 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_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 | Notes: * Most functionals use the framework contained in a work\_\*.c file. This simplifies tremendously the implementation of the different functionals. The work\_\*.c are #include'd in the functional implementations 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 libxc-4.3.4/TODO000066400000000000000000000137071343714777600133460ustar00rootroot00000000000000Improve existing functionals: *) Add XC_FLAGS_STABLE or XC_FLAGS_DEVELOPMENT to all functionals in libxc. Add functionals: LDA: *) Short-range LDA correlation functional (Phys. Rev. B 73, 155111 (2006)) *) Short-range exchange 10.1080/00268979609484488 GGAs: *) Tozer, Ingamells and Handy neural network potential JCP 105, 9200 (1996); doi: 10.1063/1.472753 *) http://dx.doi.org/10.1063/1.3243845 Missing are: CS1, wPBE, WI, W1, W2, Wl, bPBE, qPBE, rPBE, A1, A2, A3, WLV. *) 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 *) 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 *) 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)) *) GDS08 KED functional http://dx.doi.org/10.1103/PhysRevB.77.073104 *) GHDS10 KED functional http://dx.doi.org/10.1063/1.3280953 *) GHDS10 reparametrized and TKVln http://dx.doi.org/10.1103/PhysRevB.84.075146 *) https://repository.aust.edu.ng/xmlui/bitstream/handle/123456789/549/Iyomo%20Irewole.pdf?sequence=1&isAllowed=y Equation (3.36) *) ZLP2 (https://journals.aps.org/pra/pdf/10.1103/PhysRevA.47.918 Eq. (21), and at the end there are several kinetic contributions to the correlation energy) and k (Chem. Phys. Lett. 232, 31) *) KT3 http://aip.scitation.org/doi/10.1063/1.1784777 *) OF https://aip.scitation.org/doi/full/10.1063/1.5025171 mGGAs: *) regTPSS exchange http://pubs.acs.org/doi/abs/10.1021/ct300269u *) KCISK 10.1063/1.1390178 i.e. Krieger2001_48 *) hybrids in http://scitation.aip.org/content/aip/journal/jcp/112/9/10.1063/1.480951 *) tau-PBE (http://scitation.aip.org/content/aip/journal/jcp/111/3/10.1063/1.479374) *) ISM (http://scitation.aip.org/content/aip/journal/jcp/116/15/10.1063/1.1462618) *) LAP class of functionals [70] *) PK06 (part of the LAP class of functionals) http://dx.doi.org/10.1021/ct600372t *) MCY1 and MCY2 http://dx.doi.org/10.1063/1.2179072 *) 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)] *) Laplacian-level KED functional from Salazar et al http://dx.doi.org/10.1002/qua.25179 *) L0.4 and L0.6 ( S. Laricchia, E. Fabiano, L. A. Constantin, F. Della Sala, ! J. Chem. Theory Comput. 10, 164 (2014). ) http://www.theory-ecmt.it/nnldft_web/lkin.txt *) 2D exchange functional of https://arxiv.org/pdf/1703.01728.pdf *) Lap3 correlation http://onlinelibrary.wiley.com/doi/10.1002/(SICI)1097-461X(1997)64:4%3C427::AID-QUA5%3E3.0.CO;2-Y/full *) tau1 functional (modified Becke exchange already implemented) http://aip.scitation.org/doi/abs/10.1063/1.1321309 hybrids: *) doi:10.1021/ct800530u (LR-omegaPBE08) *) http://dx.doi.org/10.1021/ct300715s *) (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 *) rCAM-B3LYP http://aip.scitation.org/doi/abs/10.1063/1.2741248 *) WC04 and WP04 http://pubs.acs.org/doi/abs/10.1021/ct6001016 *) CAM-LDA0 http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b10864 hybrid meta: *) b1b95 (54, 60) *) dispersion corrected wB97X http://pubs.rsc.org/is/content/articlelanding/2008/cp/b810189b *) long-range Minnesota hybrids wM05-D http://aip.scitation.org/doi/abs/10.1063/1.4704370 wM06-D3 and wB97X-D3 http://pubs.acs.org/doi/abs/10.1021/ct300715s *) http://pubs.acs.org/doi/abs/10.1021/jp050036j (TPSS0?) local hybrids: *) Jaramillo et al, J. Chem. Phys. 118, 1068 (2003), doi 10.1063/1.1528936 *) Becke, J. Chem. Phys. 119, 2972 (2003), doi 10.1063/1.1589733 *) Arbuznikov and Kaupp, Chem. Phys. Lett. 440, 160 (2007), doi 10.1016/j.cplett.2007.04.020 *) Bahmann et al, J. Chem. Phys. 126, 011103 (2007), doi 10.1063/1.2429058 *) Janesko et al, J. Chem. Phys. 129, 124110 (2008), doi 10.1063/1.2980056 *) Perdew et al, Phys. Rev. A 78, 052513 (2008), doi 10.1103/PhysRevA.78.052513 and Jiménez-Hoyos et al, Mol. Phys. 107, 1077 (2009), doi 10.1080/00268970902740555 *) Haunschild et al, J. Chem. Phys. 131, 154112 (2009), doi 10.1063/1.3247288 *) Arbuznikov et al, J. Phys. Chem. A 113, 11898 (2009), doi 10.1021/jp903233q *) Haunschild and Scuseria, J. Chem. Phys. 132, 224106 (2010), doi 10.1063/1.3451078 *) Johnson, J. Chem. Phys. 139, 074110 (2013), doi 10.1063/1.4818454 *) Schmidt et al, J. Chem. Phys. 140, 18A510 (2014), doi 10.1063/1.4865942 also possibly the following - 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. http://dx.doi.org/10.1007/978-1-4615-4715-0_28 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 libxc-4.3.4/appveyor.yml000066400000000000000000000007331343714777600152410ustar00rootroot00000000000000clone_depth: 1 platform: x64 image: - Visual Studio 2015 - Visual Studio 2017 configuration: - Release before_build: - mkdir libxc_build && cd libxc_build - cmake -A %PLATFORM% -DCMAKE_BUILD_TYPE=%CONFIGURATION% -DENABLE_XHOST=OFF -DCMAKE_C_FLAGS="/wd4101 /wd4996" .. build_script: - cmake --build . --config %CONFIGURATION% test_script: - ctest --build-config %CONFIGURATION% --output-on-failurelibxc-4.3.4/build/000077500000000000000000000000001343714777600137455ustar00rootroot00000000000000libxc-4.3.4/build/Makefile.am000066400000000000000000000010771343714777600160060ustar00rootroot00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This Source Code Form is subject to the terms of the Mozilla Public ## License, v. 2.0. If a copy of the MPL was not distributed with this ## file, You can obtain one at http://mozilla.org/MPL/2.0/. ## EXTRA_DIST = \ libxc.spec.in libxc.pc.in libxcf90.pc.in libxcf03.pc.in DISTCLEANFILES = \ libxc.spec libxc.pc libxcf90.pc libxcf03.pc pkgconfigdir = $(libdir)/pkgconfig pkgconfig_DATA = libxc.pc libxcf90.pc libxcf03.pc libxc-4.3.4/build/libxc.pc.in000066400000000000000000000004011343714777600157720ustar00rootroot00000000000000prefix=@prefix@ exec_prefix=@exec_prefix@ libdir=@libdir@ includedir=@includedir@ Name: libxc Description: Library of exchange and correlation functionals to be used in DFT codes Requires: Version: @VERSION@ Libs: -L${libdir} -lxc Cflags: -I${includedir} libxc-4.3.4/build/libxc.spec.in000066400000000000000000000037651343714777600163420ustar00rootroot00000000000000# RPM spec file for @PACKAGE@. # This file is used to build Redhat Package Manager packages for the # @PACKAGE@. Such packages make it easy to install and uninstall # the library and related files from binaries or source. # # This spec file is for version @VERSION@ of @PACKAGE@; the appropriate # version numbers are automatically substituted in to @PACKAGE@.spec.in # by the configure script. However, @PACKAGE@.spec.in may need to be # modified for future releases, if the list of installed files # or build commands change. # # RPM. To build, use the command: rpm --clean -ba @PACKAGE@.spec # # Alternatively, you can just use 'make rpm'. # Name: @PACKAGE@ Summary: Library of exchange and correlation functionals to be used in DFT codes Version: @VERSION@ Release: 1 Provides: %{name} License: MPL 2.0 Group: Applications/Scientific Prefix: /usr BuildRoot: %{_tmppath}/%{name}-%{version}-buildroot Source: http://www.tddft.org/programs/octopus/download/%{name}-%{version}.tar.gz URL: http://www.tddft.org/programs/octopus/wiki/index.php/Libxc %description Libxc is a library of exchange and correlation functionals. Its purpose is to be used in codes that implement density-functional theory. For the moment, the library includes most of the local density approximations (LDAs), generalized density approximation (GGAs), and meta-GGAs. The library provides values for the energy density and its 1st, 2nd, and (for the LDAs) 3rd derivatives. %prep rm -rf $RPM_BUILD_ROOT %setup -q # The installation is also performed in the %%build stage because the # code has to be configured twice, with and without MPI support, and # cleaned in between. %build %configure \ CC="@CC@" \ CPP="@CPP@" \ FC="@FC@" \ FCFLAGS="@FCFLAGS@" \ CFLAGS="@CFLAGS@" \ CPPFLAGS="@CPPFLAGS@" \ LDFLAGS="@LDFLAGS@" \ --disable-static make make install DESTDIR=${RPM_BUILD_ROOT} %clean rm -rf ${RPM_BUILD_ROOT} %post %preun %files %defattr(-,root,root,0755) %doc README NEWS COPYING AUTHORS ChangeLog %{_libdir}/* %{_includedir}/* libxc-4.3.4/build/libxcf03.pc.in000066400000000000000000000005011343714777600163040ustar00rootroot00000000000000prefix=@prefix@ exec_prefix=@exec_prefix@ libdir=@libdir@ includedir=@includedir@ Name: libxcf03 Description: Fortran 2003 interface for library of exchange and correlation functionals to be used in DFT codes Requires: Requires.private: libxc = @VERSION@ Version: @VERSION@ Libs: -L${libdir} -lxcf03 Cflags: -I@FMODDIR@ libxc-4.3.4/build/libxcf90.pc.in000066400000000000000000000004771343714777600163260ustar00rootroot00000000000000prefix=@prefix@ exec_prefix=@exec_prefix@ libdir=@libdir@ includedir=@includedir@ Name: libxcf90 Description: Fortran 90 interface for library of exchange and correlation functionals to be used in DFT codes Requires: Requires.private: libxc = @VERSION@ Version: @VERSION@ Libs: -L${libdir} -lxcf90 Cflags: -I@FMODDIR@ libxc-4.3.4/cmake/000077500000000000000000000000001343714777600137265ustar00rootroot00000000000000libxc-4.3.4/cmake/FindStandardMathLibraryC.cmake000066400000000000000000000046221343714777600215370ustar00rootroot00000000000000# * downloaded Nov 2016 from https://android.googlesource.com/platform/external/eigen/+/master/cmake/FindStandardMathLibrary.cmake # * changed CXX to C # * note that full path to libm *not* detected # - Try to find how to link to the standard math library, if anything at all is needed to do. # On most platforms this is automatic, but for example it's not automatic on QNX. # # Once done this will define # # STANDARD_MATH_LIBRARY_FOUND - we found how to successfully link to the standard math library # STANDARD_MATH_LIBRARY - the name of the standard library that one has to link to. # -- this will be left empty if it's automatic (most platforms). # -- this will be set to "m" on platforms where one must explicitly # pass the "-lm" linker flag. # # Copyright (c) 2010 Benoit Jacob # Redistribution and use is allowed according to the terms of the 2-clause BSD license. include(CheckCSourceCompiles) # a little test program for c++ math functions. # notice the std:: is required on some platforms such as QNX set(find_standard_math_library_test_program "#include int main() { sin(0.0); log(0.0f); }") # C++ test program # "#include # int main() { std::sin(0.0); std::log(0.0f); }") # first try compiling/linking the test program without any linker flags set(CMAKE_REQUIRED_FLAGS "") set(CMAKE_REQUIRED_LIBRARIES "") CHECK_C_SOURCE_COMPILES( "${find_standard_math_library_test_program}" standard_math_library_linked_to_automatically ) if(standard_math_library_linked_to_automatically) # the test program linked successfully without any linker flag. set(STANDARD_MATH_LIBRARY "") set(STANDARD_MATH_LIBRARY_FOUND TRUE) else() # the test program did not link successfully without any linker flag. # This is a very uncommon case that so far we only saw on QNX. The next try is the # standard name 'm' for the standard math library. set(CMAKE_REQUIRED_LIBRARIES "m") CHECK_C_SOURCE_COMPILES( "${find_standard_math_library_test_program}" standard_math_library_linked_to_as_m) if(standard_math_library_linked_to_as_m) # the test program linked successfully when linking to the 'm' library set(STANDARD_MATH_LIBRARY "m") set(STANDARD_MATH_LIBRARY_FOUND TRUE) else() # the test program still doesn't link successfully set(STANDARD_MATH_LIBRARY_FOUND FALSE) endif() endif() libxc-4.3.4/cmake/LibxcConfig.cmake.in000066400000000000000000000076041343714777600175330ustar00rootroot00000000000000# LibxcConfig.cmake # ------------------ # # Libxc cmake module. # This module sets the following variables in your project: # # :: # # Libxc_FOUND - true if Libxc and all required components found on the system # Libxc_VERSION - Libxc version in format Major.Minor.Release # Libxc_INCLUDE_DIRS - Directory where Libxc header is located. # Libxc_INCLUDE_DIR - same as DIRS # Libxc_DEFINITIONS: Definitions necessary to use Libxc, namely USING_Libxc. # Libxc_LIBRARIES - Libxc library to link against. # Libxc_LIBRARY - same as LIBRARIES # # # Available components: shared static # # :: # # shared - search for only shared library # static - search for only static library # # # Exported targets: # # :: # # If Libxc is found, this module defines the following :prop_tgt:`IMPORTED` # target. Target is shared _or_ static, so, for both, use separate, not # overlapping, installations. :: # # Libxc::xc - the main Libxc library with header & defs attached. # # # Suggested usage: # # :: # # find_package(Libxc) # find_package(Libxc 3.0.0 EXACT CONFIG REQUIRED COMPONENTS shared) # # # The following variables can be set to guide the search for this package: # # :: # # Libxc_DIR - CMake variable, set to directory containing this Config file # CMAKE_PREFIX_PATH - CMake variable, set to root directory of this package # PATH - environment variable, set to bin directory of this package # CMAKE_DISABLE_FIND_PACKAGE_Libxc - CMake variable, disables # find_package(Libxc) when not REQUIRED, perhaps to force internal build @PACKAGE_INIT@ set(PN Libxc) set (_valid_components static shared ) # find includes unset(_temp_h CACHE) find_path(_temp_h NAMES @NAMESPACE_INSTALL_INCLUDEDIR@/xc.h PATHS ${PACKAGE_PREFIX_DIR}/@CMAKE_INSTALL_INCLUDEDIR@ NO_DEFAULT_PATH) if(_temp_h) set(${PN}_INCLUDE_DIR "${_temp_h}") set(${PN}_INCLUDE_DIRS ${${PN}_INCLUDE_DIR}) else() set(${PN}_FOUND 0) if(NOT CMAKE_REQUIRED_QUIET) message(STATUS "${PN}Config missing component: header (${PN}: ${_temp_h})") endif() endif() # find library: shared, static, or whichever set(_hold_library_suffixes ${CMAKE_FIND_LIBRARY_SUFFIXES}) list(FIND ${PN}_FIND_COMPONENTS "shared" _seek_shared) list(FIND ${PN}_FIND_COMPONENTS "static" _seek_static) if(_seek_shared GREATER -1) set(CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_SHARED_LIBRARY_SUFFIX}) elseif(_seek_static GREATER -1) set(CMAKE_FIND_LIBRARY_SUFFIXES ${CMAKE_STATIC_LIBRARY_SUFFIX}) endif() unset(_temp CACHE) find_library(_temp NAMES xc PATHS ${PACKAGE_PREFIX_DIR}/@CMAKE_INSTALL_LIBDIR@ NO_DEFAULT_PATH) if(_temp) set(${PN}_LIBRARY "${_temp}") if(_seek_shared GREATER -1) set(${PN}_shared_FOUND 1) elseif(_seek_static GREATER -1) set(${PN}_static_FOUND 1) endif() else() if(_seek_shared GREATER -1) if(NOT CMAKE_REQUIRED_QUIET) message(STATUS "${PN}Config missing component: shared library (${PN}: ${_temp})") endif() elseif(_seek_static GREATER -1) if(NOT CMAKE_REQUIRED_QUIET) message(STATUS "${PN}Config missing component: static library (${PN}: ${_temp})") endif() else() set(${PN}_FOUND 0) if(NOT CMAKE_REQUIRED_QUIET) message(STATUS "${PN}Config missing component: library (${PN}: ${_temp})") endif() endif() endif() set(CMAKE_FIND_LIBRARY_SUFFIXES ${_hold_library_suffixes}) set(${PN}_LIBRARIES ${${PN}_LIBRARY}) set(${PN}_DEFINITIONS USING_${PN}) check_required_components(${PN}) #----------------------------------------------------------------------------- # Don't include targets if this file is being picked up by another # project which has already built this as a subproject #----------------------------------------------------------------------------- if(NOT TARGET ${PN}::xc) include("${CMAKE_CURRENT_LIST_DIR}/${PN}Targets.cmake") endif() libxc-4.3.4/cmake/Makefile.am000066400000000000000000000006161343714777600157650ustar00rootroot00000000000000## Copyright (C) 2018 M. Oliveira ## ## This Source Code Form is subject to the terms of the Mozilla Public ## License, v. 2.0. If a copy of the MPL was not distributed with this ## file, You can obtain one at http://mozilla.org/MPL/2.0/. ## EXTRA_DIST = autocmake_safeguards.cmake custom_static_library.cmake FindStandardMathLibraryC.cmake LibxcConfig.cmake.in psi4OptionsTools.cmake libxc.pc.in libxc-4.3.4/cmake/autocmake_safeguards.cmake000066400000000000000000000017071343714777600211120ustar00rootroot00000000000000# Downloaded from # https://github.com/coderefinery/autocmake/blob/master/modules/safeguards.cmake # * changed text of in-source message #.rst: # # Provides safeguards against in-source builds and bad build types. # # Variables used:: # # PROJECT_SOURCE_DIR # PROJECT_BINARY_DIR # CMAKE_BUILD_TYPE if(${PROJECT_SOURCE_DIR} STREQUAL ${PROJECT_BINARY_DIR}) message(FATAL_ERROR "In-source builds not allowed. Please run CMake from top directory and specify a build directory (e.g., cmake -H. -Bbuild).") endif() string(TOLOWER "${CMAKE_BUILD_TYPE}" cmake_build_type_tolower) string(TOUPPER "${CMAKE_BUILD_TYPE}" cmake_build_type_toupper) if(NOT cmake_build_type_tolower STREQUAL "debug" AND NOT cmake_build_type_tolower STREQUAL "release" AND NOT cmake_build_type_tolower STREQUAL "relwithdebinfo") message(FATAL_ERROR "Unknown build type \"${CMAKE_BUILD_TYPE}\". Allowed values are Debug, Release, RelWithDebInfo (case-insensitive).") endif() libxc-4.3.4/cmake/custom_static_library.cmake000066400000000000000000000037431343714777600213440ustar00rootroot00000000000000# Downloaded from # https://github.com/PCMSolver/pcmsolver/blob/release/1.Y/cmake/custom/static_library.cmake # * suppressed STATIC_LIBRARY_ONLY # * moved option up # * corrected CXX block matches statements from C --> CXX compiler #.rst: # # Enables creation of static library. # If the shared library is created, make it as static as possible. # # Variables modified (provided the corresponding language is enabled):: # # CMAKE_Fortran_FLAGS # CMAKE_C_FLAGS # CMAKE_CXX_FLAGS # # autocmake.cfg configuration:: # # docopt: --static Create only the static library [default: False]. # define: '-DSTATIC_LIBRARY_ONLY=%s' % arguments['--static'] if(ENABLE_GENERIC) if(DEFINED CMAKE_Fortran_COMPILER_ID) if(CMAKE_Fortran_COMPILER_ID MATCHES GNU) set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -static-libgfortran") endif() if(CMAKE_Fortran_COMPILER_ID MATCHES Intel) set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} -static-libgcc -static-intel") endif() endif() if(DEFINED CMAKE_C_COMPILER_ID) if(CMAKE_C_COMPILER_ID MATCHES GNU) set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -static-libgcc -fpic") endif() if(CMAKE_C_COMPILER_ID MATCHES Intel) set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -static-libgcc -static-intel -wd10237") endif() if(CMAKE_C_COMPILER_ID MATCHES Clang) set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -fpic") endif() endif() if(DEFINED CMAKE_CXX_COMPILER_ID) if(CMAKE_CXX_COMPILER_ID MATCHES GNU) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -static-libstdc++ -static-libgcc") endif() if(CMAKE_CXX_COMPILER_ID MATCHES Intel) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -Wl,--as-needed -static-libstdc++ -static-libgcc -static-intel -wd10237") endif() if(CMAKE_CXX_COMPILER_ID MATCHES Clang) set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -static-libstdc++") endif() endif() endif() libxc-4.3.4/cmake/libxc.pc.in000066400000000000000000000005511343714777600157610ustar00rootroot00000000000000prefix=@CMAKE_INSTALL_PREFIX@ exec_prefix=@CMAKE_INSTALL_PREFIX@ libdir=@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_LIBDIR@ includedir=@CMAKE_INSTALL_PREFIX@/@CMAKE_INSTALL_INCLUDEDIR@ Name: libxc Description: Library of exchange and correlation functionals to be used in DFT codes Requires: Version: @PROJECT_VERSION@ Libs: -L${libdir} -lxc Cflags: -I${includedir} libxc-4.3.4/cmake/psi4OptionsTools.cmake000066400000000000000000000124361343714777600202120ustar00rootroot00000000000000###This file contains functions used throughout the Psi4 build. Like source ###code, the build system should be factored and common code extracted out into ###functions/macros. If you find repetitive code throughout the build scripts ###this is the place to add it (make sure you document it too). #Macro for printing an option in a consistent manner # #Syntax: print_option(