libxc-2.0.2/0000755000100100017530000000000012167212427007611 500000000000000libxc-2.0.2/configure.ac0000644000100100017530000001151212167202377012022 00000000000000## Copyright (C) 2002-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA ## 02111-1307, USA. ## ## $Id: configure.ac 2422 2006-09-23 20:43:15Z marques $ AC_INIT([libxc],[2.0.2],[libxc@tddft.org],[libxc],[http://www.tddft.org/programs/Libxc]) AC_CONFIG_SRCDIR([src/xc.h]) AM_INIT_AUTOMAKE AC_CONFIG_HEADERS([config.h]) AC_CONFIG_MACRO_DIR([m4]) # Library versioning (C:R:A == current:revision:age) # See the libtool manual for an explanation of the numbers # # libxc-2.0.0 1:0:0 # libxc-2.0.1 1:1:0 # libxc-2.0.1 1:2:0 # # Note that libtool versioning was not used prior to libxc-2.0. # Because of this, we will start counting at 1. # # How to update library version number # ==================================== # # C: increment if the interface has additions, changes, removals. # # R: increment any time the source changes; set to 0 if you # incremented CURRENT # # A: increment if any interfaces have been added; set to 0 if any # interfaces have been removed. removal has precedence over adding, # so set to 0 if both happened. XC_CURRENT=1 XC_REVISION=2 XC_AGE=0 XC_LT_VERSION="${XC_CURRENT}:${XC_REVISION}:${XC_AGE}" AC_SUBST(XC_LT_VERSION) # Split VERSION into XC_VERSION_MAJOR and XC_VERSION_MINOR # Follows AX_SPLIT_VERSION macro from AC-Archive # Rhys Ulerich AC_PROG_SED XC_MAJOR_VERSION=`echo "$VERSION" | $SED 's/\([[^.]][[^.]]*\).*/\1/'` XC_MINOR_VERSION=`echo "$VERSION" | $SED 's/[[^.]][[^.]]*.\([[^.]][[^.]]*\).*/\1/'` AC_SUBST(XC_MAJOR_VERSION) AC_SUBST(XC_MINOR_VERSION) # Installation prefix by default AC_PREFIX_DEFAULT([/opt/etsf]) AC_DISABLE_SHARED AC_PROG_LIBTOOL # Checks for programs. AC_PROG_CC AC_LANG_PREPROC AM_PROG_CC_C_O AC_C_INLINE # Checks for header files. AC_HEADER_STDC AC_FUNC_ALLOCA # Checks for typedefs, structures, and compiler characteristics. AC_CHECK_SIZEOF(void*) # Check for presence of some C99 libm functions AC_CHECK_LIB([m],[sqrtf],[AC_DEFINE([HAVE_SQRTF],[1],[libm includes sqrtf])]) AC_CHECK_LIB([m],[cbrt],[AC_DEFINE([HAVE_CBRT],[1],[libm includes cbrt])]) AC_CHECK_LIB([m],[cbrtf],[AC_DEFINE([HAVE_CBRTF],[1],[libm includes cbrtf])]) AC_CHECK_LIB([m],[feenableexcept],[AC_DEFINE([HAVE_FEENABLEEXCEPT],[1],[libm includes feenableexcept])]) dnl build/install fortran bits unless --disable-fortran is used AC_ARG_ENABLE([fortran], AS_HELP_STRING([--disable-fortran], [don't build/install fortran components]), [ac_cv_build_fortran=$enableval], [ac_cv_build_fortran=yes]) AM_CONDITIONAL([ENABLE_FORTRAN], [test $ac_cv_build_fortran = yes]) if test $ac_cv_build_fortran = yes; then HAVE_FORTRAN=1 AC_DEFINE(HAVE_FORTRAN, [1], [Defined if libxc is compiled with fortran support]) dnl try to find out what is the default FORTRAN 90 compiler acx_save_fcflags="${FCFLAGS}" AC_PROG_FC([], [Fortran 90]) if test x"$FC" = x; then AC_MSG_ERROR([could not find Fortran 90 compiler]) fi AC_LANG_PUSH(Fortran) AC_FC_SRCEXT(f90) FCFLAGS="${acx_save_fcflags}" dnl Fortran default flags ACX_FCFLAGS dnl libxc needs the preprocessor. The result goes to FCCPP dnl this is a hack, and should be changed in the future AC_LANG_PREPROC dnl how Fortran mangles function names AC_FC_WRAPPERS dnl check whether we have or not a compiler that allows for very long lines... ACX_LONG_FORTRAN_LINES dnl check whether the Fortran 90 compiler accepts line markers cast by the preprocessor. ACX_F90_ACCEPTS_LINE_NUMBERS AX_F90_MODULE_EXTENSION dnl Need to know the size of a Fortran integer ACX_FC_INTEGER_SIZE ACX_CC_FORTRAN_INT AC_LANG_POP([Fortran]) else HAVE_FORTRAN=0 fi AC_SUBST(ax_cv_f90_modext) AM_CONDITIONAL(F90_MOD_UPPERCASE, [test x$ax_f90_mod_uppercase = xyes]) AM_CONDITIONAL(COMPILE_FORTRAN, test x${HAVE_FORTRAN} = x1) dnl should I compile libxc in single precision? AC_ARG_ENABLE([single], AS_HELP_STRING([--enable-single], [compile libxc in single precision]), [ac_cv_single_prec=$enableval], [ac_cv_single_prec=no]) AM_CONDITIONAL(COMPILE_SINGLE, test $ac_cv_single_prec = yes) AC_CONFIG_FILES([Makefile xc_version.h src/Makefile testsuite/Makefile build/Makefile build/libxc.pc build/libxc.spec ]) AC_OUTPUT libxc-2.0.2/m4/0000755000100100017530000000000012167212427010131 500000000000000libxc-2.0.2/m4/acx.m40000644000100100017530000000673212167202377011101 00000000000000## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA ## 02111-1307, USA. ## ## $Id: acx.m4 3881 2008-03-12 23:51:07Z xavier $ ## ################################################ # Check whether the compiler accepts very long lines. # ---------------------------------- AC_DEFUN([ACX_LONG_FORTRAN_LINES], [AC_MSG_CHECKING([whether the compiler accepts very long lines]) AC_COMPILE_IFELSE( AC_LANG_PROGRAM( [], [ write(*, *) '456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678904567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789001234567890123456789045678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890123456789012345678901234567890' ]), [acx_long_lines_ok=yes; AC_DEFINE(LONG_LINES, 1, [compiler supports long lines])], [acx_long_lines_ok=no]) AC_SUBST([LONG_LINES], [$acx_long_lines_ok]) AC_MSG_RESULT($acx_long_lines_ok) ]) ################################################ # Check whether the compiler accepts preprocessor "# line-number" lines. # ---------------------------------- AC_DEFUN([ACX_F90_ACCEPTS_LINE_NUMBERS], [ AC_MSG_CHECKING([whether the compiler accepts "line-number" lines cast by the preprocessor]) AC_COMPILE_IFELSE( AC_LANG_PROGRAM( [], [# 1]), [acx_f90_accepts_line_numbers_ok=yes AC_DEFINE(F90_ACCEPTS_LINE_NUMBERS, 1, [compiler supports line-number lines])], [acx_f90_accepts_line_numbers_ok=no]) AC_SUBST(F90_ACCEPTS_LINE_NUMBERS, $acx_f90_accepts_line_numbers_ok) AC_MSG_RESULT($acx_f90_accepts_line_numbers_ok) ] ) ################################################ # Check for the presence of a given function in Fortran. # It substitutes AC_CHECK_FUNC, since the latter # seems to fail with some autotools versions, due to a call to some broken # version of AC_LANG_FUNC_LINK_TRY. AC_DEFUN([ACX_FORTRAN_CHECK_FUNC], [ AC_MSG_CHECKING([for $1]) AC_LANG_PUSH(Fortran)dnl AC_TRY_LINK_FUNC($1, [ acx_fortran_check_func=yes AC_DEFINE_UNQUOTED(AS_TR_CPP([HAVE_$1]),1, [Define if the $1 function can be called from Fortran])], [ acx_fortran_check_func=no ])dnl AC_LANG_POP(Fortran)dnl AC_MSG_RESULT($acx_fortran_check_func) ]) ################################################ # AC_LANG_FUNC_LINK_TRY(Fortran)(FUNCTION) # ---------------------------------- m4_define([AC_LANG_FUNC_LINK_TRY(Fortran)], [AC_LANG_PROGRAM([], [call [$1]])]) ################################################ # AC_LANG_PREPROC(Fortran) # --------------------------- m4_define([AC_LANG_PREPROC(Fortran)],[ # this should not be hardwired if test -z "$FCCPP"; then FCCPP="/lib/cpp -C -ansi"; fi AC_ARG_VAR(FCCPP, [Fortran preprocessor. Defaults to '/lib/cpp -C -ansi']) ]) libxc-2.0.2/m4/ltsugar.m40000644000100100017530000001042412167202377012000 00000000000000# ltsugar.m4 -- libtool m4 base layer. -*-Autoconf-*- # # Copyright (C) 2004, 2005, 2007, 2008 Free Software Foundation, Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 6 ltsugar.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTSUGAR_VERSION], [m4_if([0.1])]) # lt_join(SEP, ARG1, [ARG2...]) # ----------------------------- # Produce ARG1SEPARG2...SEPARGn, omitting [] arguments and their # associated separator. # Needed until we can rely on m4_join from Autoconf 2.62, since all earlier # versions in m4sugar had bugs. m4_define([lt_join], [m4_if([$#], [1], [], [$#], [2], [[$2]], [m4_if([$2], [], [], [[$2]_])$0([$1], m4_shift(m4_shift($@)))])]) m4_define([_lt_join], [m4_if([$#$2], [2], [], [m4_if([$2], [], [], [[$1$2]])$0([$1], m4_shift(m4_shift($@)))])]) # lt_car(LIST) # lt_cdr(LIST) # ------------ # Manipulate m4 lists. # These macros are necessary as long as will still need to support # Autoconf-2.59 which quotes differently. m4_define([lt_car], [[$1]]) m4_define([lt_cdr], [m4_if([$#], 0, [m4_fatal([$0: cannot be called without arguments])], [$#], 1, [], [m4_dquote(m4_shift($@))])]) m4_define([lt_unquote], $1) # lt_append(MACRO-NAME, STRING, [SEPARATOR]) # ------------------------------------------ # Redefine MACRO-NAME to hold its former content plus `SEPARATOR'`STRING'. # Note that neither SEPARATOR nor STRING are expanded; they are appended # to MACRO-NAME as is (leaving the expansion for when MACRO-NAME is invoked). # No SEPARATOR is output if MACRO-NAME was previously undefined (different # than defined and empty). # # This macro is needed until we can rely on Autoconf 2.62, since earlier # versions of m4sugar mistakenly expanded SEPARATOR but not STRING. m4_define([lt_append], [m4_define([$1], m4_ifdef([$1], [m4_defn([$1])[$3]])[$2])]) # lt_combine(SEP, PREFIX-LIST, INFIX, SUFFIX1, [SUFFIX2...]) # ---------------------------------------------------------- # Produce a SEP delimited list of all paired combinations of elements of # PREFIX-LIST with SUFFIX1 through SUFFIXn. Each element of the list # has the form PREFIXmINFIXSUFFIXn. # Needed until we can rely on m4_combine added in Autoconf 2.62. m4_define([lt_combine], [m4_if(m4_eval([$# > 3]), [1], [m4_pushdef([_Lt_sep], [m4_define([_Lt_sep], m4_defn([lt_car]))])]]dnl [[m4_foreach([_Lt_prefix], [$2], [m4_foreach([_Lt_suffix], ]m4_dquote(m4_dquote(m4_shift(m4_shift(m4_shift($@)))))[, [_Lt_sep([$1])[]m4_defn([_Lt_prefix])[$3]m4_defn([_Lt_suffix])])])])]) # lt_if_append_uniq(MACRO-NAME, VARNAME, [SEPARATOR], [UNIQ], [NOT-UNIQ]) # ----------------------------------------------------------------------- # Iff MACRO-NAME does not yet contain VARNAME, then append it (delimited # by SEPARATOR if supplied) and expand UNIQ, else NOT-UNIQ. m4_define([lt_if_append_uniq], [m4_ifdef([$1], [m4_if(m4_index([$3]m4_defn([$1])[$3], [$3$2$3]), [-1], [lt_append([$1], [$2], [$3])$4], [$5])], [lt_append([$1], [$2], [$3])$4])]) # lt_dict_add(DICT, KEY, VALUE) # ----------------------------- m4_define([lt_dict_add], [m4_define([$1($2)], [$3])]) # lt_dict_add_subkey(DICT, KEY, SUBKEY, VALUE) # -------------------------------------------- m4_define([lt_dict_add_subkey], [m4_define([$1($2:$3)], [$4])]) # lt_dict_fetch(DICT, KEY, [SUBKEY]) # ---------------------------------- m4_define([lt_dict_fetch], [m4_ifval([$3], m4_ifdef([$1($2:$3)], [m4_defn([$1($2:$3)])]), m4_ifdef([$1($2)], [m4_defn([$1($2)])]))]) # lt_if_dict_fetch(DICT, KEY, [SUBKEY], VALUE, IF-TRUE, [IF-FALSE]) # ----------------------------------------------------------------- m4_define([lt_if_dict_fetch], [m4_if(lt_dict_fetch([$1], [$2], [$3]), [$4], [$5], [$6])]) # lt_dict_filter(DICT, [SUBKEY], VALUE, [SEPARATOR], KEY, [...]) # -------------------------------------------------------------- m4_define([lt_dict_filter], [m4_if([$5], [], [], [lt_join(m4_quote(m4_default([$4], [[, ]])), lt_unquote(m4_split(m4_normalize(m4_foreach(_Lt_key, lt_car([m4_shiftn(4, $@)]), [lt_if_dict_fetch([$1], _Lt_key, [$2], [$3], [_Lt_key ])])))))])[]dnl ]) libxc-2.0.2/m4/ltversion.m40000644000100100017530000000126212167202377012344 00000000000000# ltversion.m4 -- version numbers -*- Autoconf -*- # # Copyright (C) 2004 Free Software Foundation, Inc. # Written by Scott James Remnant, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # @configure_input@ # serial 3337 ltversion.m4 # This file is part of GNU Libtool m4_define([LT_PACKAGE_VERSION], [2.4.2]) m4_define([LT_PACKAGE_REVISION], [1.3337]) AC_DEFUN([LTVERSION_VERSION], [macro_version='2.4.2' macro_revision='1.3337' _LT_DECL(, macro_version, 0, [Which release of libtool.m4 was used?]) _LT_DECL(, macro_revision, 0) ]) libxc-2.0.2/m4/ax_f90_module_extension.m40000644000100100017530000000230712167202377015047 00000000000000dnl @synopsis AX_F90_MODULE_EXTENSION dnl dnl Find Fortran 90 modules file extension. The module extension is dnl stored in the cached variable ax_cv_f90_modext, or "unknown" if the dnl extension cannot be found. dnl dnl @category Fortran dnl @author Luc Maisonobe dnl @version 2005-06-17 dnl @license AllPermissive AC_DEFUN([AX_F90_MODULE_EXTENSION],[ AC_CACHE_CHECK([fortran 90 modules extension], ax_cv_f90_modext, [AC_LANG_PUSH(Fortran) ax_f90_mod_uppercase=no i=0 while test \( -f tmpdir_$i \) -o \( -d tmpdir_$i \) ; do i=`expr $i + 1` done mkdir tmpdir_$i cd tmpdir_$i AC_COMPILE_IFELSE([module conftest_module contains subroutine conftest_routine write(*,'(a)') 'gotcha!' end subroutine conftest_routine end module conftest_module ], [ax_cv_f90_modext=`ls | sed -n 's,conftest_module\.,,p'` if test x$ax_cv_f90_modext = x ; then dnl Some F90 compilers put module filename in uppercase letters ax_cv_f90_modext=`ls | sed -n 's,CONFTEST_MODULE\.,,p'` if test x$ax_cv_f90_modext = x ; then ax_cv_f90_modext=unknown else ax_f90_mod_uppercase=yes fi fi ], [ax_cv_f90_modext=unknown]) cd .. rm -fr tmpdir_$i AC_LANG_POP(Fortran) ])]) libxc-2.0.2/m4/fc_integer.m40000644000100100017530000000602112167202377012422 00000000000000## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA ## 02111-1307, USA. ## ## $Id: acx.m4 3881 2008-03-12 23:51:07Z xavier $ ## ################################################ # Check size of a fortran integer # ---------------------------------- AC_DEFUN([ACX_FC_INTEGER_SIZE],[ AC_REQUIRE([AC_PROG_FC]) if test -z "$FC_INTEGER_SIZE"; then AC_MSG_CHECKING([for the size of a Fortran integer]) AC_RUN_IFELSE([AC_LANG_PROGRAM([],[ integer :: i integer(8) :: i8 i8 = huge(i) select case(i8) case(127_8); i = 1 case(32767_8); i = 2 case(2147483647_8); i = 4 case(9223372036854775807_8); i = 8 case default; write(*,'(a,i20)') "unrecognized size ", i8; stop 999 end select open(1, file='conftest.out') write(1,'(i1)') i ])], [ac_fcintegersize=`cat conftest.out`], [AC_MSG_FAILURE(f90 program to find the size of a Fortran integer failed)], [ac_fcintegersize=4; echo -n "cross-compiling; assuming... "]) AC_MSG_RESULT([${ac_fcintegersize} bytes]) else ac_fcintegersize=$FC_INTEGER_SIZE fi AC_DEFINE_UNQUOTED(FC_INTEGER_SIZE, ${ac_fcintegersize}, [The size of a Fortran integer]) ]) ################################################ # Check which C type corresponds to Fortran int # ---------------------------------- AC_DEFUN([ACX_CC_FORTRAN_INT],[ AC_MSG_CHECKING([for which C type corresponds to Fortran integer]) AC_REQUIRE([ACX_FC_INTEGER_SIZE]) AC_REQUIRE([AC_PROG_CC]) if test -z "$CC_FORTRAN_INT"; then AC_LANG_PUSH([C]) AC_RUN_IFELSE([AC_LANG_PROGRAM([ #include ],[ FILE* fp; fp = fopen("conftest.out", "w"); if(${ac_fcintegersize} == sizeof(char)) fprintf(fp, "char"); else if(${ac_fcintegersize} == sizeof(short)) fprintf(fp, "short"); else if(${ac_fcintegersize} == sizeof(int)) fprintf(fp, "int"); else if(${ac_fcintegersize} == sizeof(long)) fprintf(fp, "long"); else return 1; ])], [ac_ccfortranint=`cat conftest.out`], [AC_MSG_FAILURE(C program failed to find the C type of a Fortran integer)], [ac_ccfortranint="int"; echo -n "cross-compiling; assuming... "]) AC_LANG_POP([C]) AC_MSG_RESULT([${ac_ccfortranint}]) else ac_ccfortranint=$CC_FORTRAN_INT fi AC_DEFINE_UNQUOTED(CC_FORTRAN_INT, ${ac_ccfortranint}, [The C type of a Fortran integer]) ]) libxc-2.0.2/m4/ltoptions.m40000644000100100017530000003007312167202377012354 00000000000000# Helper functions for option handling. -*- Autoconf -*- # # Copyright (C) 2004, 2005, 2007, 2008, 2009 Free Software Foundation, # Inc. # Written by Gary V. Vaughan, 2004 # # This file is free software; the Free Software Foundation gives # unlimited permission to copy and/or distribute it, with or without # modifications, as long as this notice is preserved. # serial 7 ltoptions.m4 # This is to help aclocal find these macros, as it can't see m4_define. AC_DEFUN([LTOPTIONS_VERSION], [m4_if([1])]) # _LT_MANGLE_OPTION(MACRO-NAME, OPTION-NAME) # ------------------------------------------ m4_define([_LT_MANGLE_OPTION], [[_LT_OPTION_]m4_bpatsubst($1__$2, [[^a-zA-Z0-9_]], [_])]) # _LT_SET_OPTION(MACRO-NAME, OPTION-NAME) # --------------------------------------- # Set option OPTION-NAME for macro MACRO-NAME, and if there is a # matching handler defined, dispatch to it. Other OPTION-NAMEs are # saved as a flag. m4_define([_LT_SET_OPTION], [m4_define(_LT_MANGLE_OPTION([$1], [$2]))dnl m4_ifdef(_LT_MANGLE_DEFUN([$1], [$2]), _LT_MANGLE_DEFUN([$1], [$2]), [m4_warning([Unknown $1 option `$2'])])[]dnl ]) # _LT_IF_OPTION(MACRO-NAME, OPTION-NAME, IF-SET, [IF-NOT-SET]) # ------------------------------------------------------------ # Execute IF-SET if OPTION is set, IF-NOT-SET otherwise. m4_define([_LT_IF_OPTION], [m4_ifdef(_LT_MANGLE_OPTION([$1], [$2]), [$3], [$4])]) # _LT_UNLESS_OPTIONS(MACRO-NAME, OPTION-LIST, IF-NOT-SET) # ------------------------------------------------------- # Execute IF-NOT-SET unless all options in OPTION-LIST for MACRO-NAME # are set. m4_define([_LT_UNLESS_OPTIONS], [m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [m4_ifdef(_LT_MANGLE_OPTION([$1], _LT_Option), [m4_define([$0_found])])])[]dnl m4_ifdef([$0_found], [m4_undefine([$0_found])], [$3 ])[]dnl ]) # _LT_SET_OPTIONS(MACRO-NAME, OPTION-LIST) # ---------------------------------------- # OPTION-LIST is a space-separated list of Libtool options associated # with MACRO-NAME. If any OPTION has a matching handler declared with # LT_OPTION_DEFINE, dispatch to that macro; otherwise complain about # the unknown option and exit. m4_defun([_LT_SET_OPTIONS], [# Set options m4_foreach([_LT_Option], m4_split(m4_normalize([$2])), [_LT_SET_OPTION([$1], _LT_Option)]) m4_if([$1],[LT_INIT],[ dnl dnl Simply set some default values (i.e off) if boolean options were not dnl specified: _LT_UNLESS_OPTIONS([LT_INIT], [dlopen], [enable_dlopen=no ]) _LT_UNLESS_OPTIONS([LT_INIT], [win32-dll], [enable_win32_dll=no ]) dnl dnl If no reference was made to various pairs of opposing options, then dnl we run the default mode handler for the pair. For example, if neither dnl `shared' nor `disable-shared' was passed, we enable building of shared dnl archives by default: _LT_UNLESS_OPTIONS([LT_INIT], [shared disable-shared], [_LT_ENABLE_SHARED]) _LT_UNLESS_OPTIONS([LT_INIT], [static disable-static], [_LT_ENABLE_STATIC]) _LT_UNLESS_OPTIONS([LT_INIT], [pic-only no-pic], [_LT_WITH_PIC]) _LT_UNLESS_OPTIONS([LT_INIT], [fast-install disable-fast-install], [_LT_ENABLE_FAST_INSTALL]) ]) ])# _LT_SET_OPTIONS ## --------------------------------- ## ## Macros to handle LT_INIT options. ## ## --------------------------------- ## # _LT_MANGLE_DEFUN(MACRO-NAME, OPTION-NAME) # ----------------------------------------- m4_define([_LT_MANGLE_DEFUN], [[_LT_OPTION_DEFUN_]m4_bpatsubst(m4_toupper([$1__$2]), [[^A-Z0-9_]], [_])]) # LT_OPTION_DEFINE(MACRO-NAME, OPTION-NAME, CODE) # ----------------------------------------------- m4_define([LT_OPTION_DEFINE], [m4_define(_LT_MANGLE_DEFUN([$1], [$2]), [$3])[]dnl ])# LT_OPTION_DEFINE # dlopen # ------ LT_OPTION_DEFINE([LT_INIT], [dlopen], [enable_dlopen=yes ]) AU_DEFUN([AC_LIBTOOL_DLOPEN], [_LT_SET_OPTION([LT_INIT], [dlopen]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `dlopen' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_DLOPEN], []) # win32-dll # --------- # Declare package support for building win32 dll's. LT_OPTION_DEFINE([LT_INIT], [win32-dll], [enable_win32_dll=yes case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-cegcc*) AC_CHECK_TOOL(AS, as, false) AC_CHECK_TOOL(DLLTOOL, dlltool, false) AC_CHECK_TOOL(OBJDUMP, objdump, false) ;; esac test -z "$AS" && AS=as _LT_DECL([], [AS], [1], [Assembler program])dnl test -z "$DLLTOOL" && DLLTOOL=dlltool _LT_DECL([], [DLLTOOL], [1], [DLL creation program])dnl test -z "$OBJDUMP" && OBJDUMP=objdump _LT_DECL([], [OBJDUMP], [1], [Object dumper program])dnl ])# win32-dll AU_DEFUN([AC_LIBTOOL_WIN32_DLL], [AC_REQUIRE([AC_CANONICAL_HOST])dnl _LT_SET_OPTION([LT_INIT], [win32-dll]) AC_DIAGNOSE([obsolete], [$0: Remove this warning and the call to _LT_SET_OPTION when you put the `win32-dll' option into LT_INIT's first parameter.]) ]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_LIBTOOL_WIN32_DLL], []) # _LT_ENABLE_SHARED([DEFAULT]) # ---------------------------- # implement the --enable-shared flag, and supports the `shared' and # `disable-shared' LT_INIT options. # DEFAULT is either `yes' or `no'. If omitted, it defaults to `yes'. m4_define([_LT_ENABLE_SHARED], [m4_define([_LT_ENABLE_SHARED_DEFAULT], [m4_if($1, no, no, yes)])dnl AC_ARG_ENABLE([shared], [AS_HELP_STRING([--enable-shared@<:@=PKGS@:>@], [build shared libraries @<:@default=]_LT_ENABLE_SHARED_DEFAULT[@:>@])], [p=${PACKAGE-default} case $enableval in yes) enable_shared=yes ;; no) enable_shared=no ;; *) enable_shared=no # Look at the argument we got. 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If not, a copy # can be downloaded from http://www.gnu.org/licenses/gpl.html, or # obtained by writing to the Free Software Foundation, Inc., # 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. ]) # serial 57 LT_INIT # LT_PREREQ(VERSION) # ------------------ # Complain and exit if this libtool version is less that VERSION. m4_defun([LT_PREREQ], [m4_if(m4_version_compare(m4_defn([LT_PACKAGE_VERSION]), [$1]), -1, [m4_default([$3], [m4_fatal([Libtool version $1 or higher is required], 63)])], [$2])]) # _LT_CHECK_BUILDDIR # ------------------ # Complain if the absolute build directory name contains unusual characters m4_defun([_LT_CHECK_BUILDDIR], [case `pwd` in *\ * | *\ *) AC_MSG_WARN([Libtool does not cope well with whitespace in `pwd`]) ;; esac ]) # LT_INIT([OPTIONS]) # ------------------ AC_DEFUN([LT_INIT], [AC_PREREQ([2.58])dnl We use AC_INCLUDES_DEFAULT AC_REQUIRE([AC_CONFIG_AUX_DIR_DEFAULT])dnl AC_BEFORE([$0], [LT_LANG])dnl AC_BEFORE([$0], [LT_OUTPUT])dnl AC_BEFORE([$0], [LTDL_INIT])dnl m4_require([_LT_CHECK_BUILDDIR])dnl dnl Autoconf doesn't catch unexpanded LT_ macros by default: m4_pattern_forbid([^_?LT_[A-Z_]+$])dnl m4_pattern_allow([^(_LT_EOF|LT_DLGLOBAL|LT_DLLAZY_OR_NOW|LT_MULTI_MODULE)$])dnl dnl aclocal doesn't pull ltoptions.m4, ltsugar.m4, or ltversion.m4 dnl unless we require an AC_DEFUNed macro: AC_REQUIRE([LTOPTIONS_VERSION])dnl AC_REQUIRE([LTSUGAR_VERSION])dnl AC_REQUIRE([LTVERSION_VERSION])dnl AC_REQUIRE([LTOBSOLETE_VERSION])dnl m4_require([_LT_PROG_LTMAIN])dnl _LT_SHELL_INIT([SHELL=${CONFIG_SHELL-/bin/sh}]) dnl Parse OPTIONS _LT_SET_OPTIONS([$0], [$1]) # This can be used to rebuild libtool when needed LIBTOOL_DEPS="$ltmain" # Always use our own libtool. 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then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" fi sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; hppa*64*) shrext_cmds='.sl' hardcode_into_libs=yes dynamic_linker="$host_os dld.sl" shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; *) shrext_cmds='.sl' dynamic_linker="$host_os dld.sl" shlibpath_var=SHLIB_PATH shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' ;; esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[[3-9]]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test "$lt_cv_prog_gnu_ld" = yes; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}" sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH AC_CACHE_VAL([lt_cv_shlibpath_overrides_runpath], [lt_cv_shlibpath_overrides_runpath=no save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; 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See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[[3-9]]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; gnu*) lt_cv_deplibs_check_method=pass_all ;; haiku*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[[0-9]][[0-9]][[0-9]]|ELF-[[0-9]][[0-9]]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) [lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF[ -][0-9][0-9])(-bit)?( [LM]SB)? shared object( file)?[, -]* PA-RISC [0-9]\.[0-9]'] lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[[0-9]][[0-9]][[0-9]]|PA-RISC[[0-9]]\.[[0-9]]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[[3-9]]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[[^/]]+(\.so\.[[0-9]]+\.[[0-9]]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[ML]]SB (shared object|dynamic lib) M[[0-9]][[0-9]]* Version [[0-9]]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [[0-9]][[0-9]]*-bit [[LM]]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac ]) file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[[\1]]\/[[\1]]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown _LT_DECL([], [deplibs_check_method], [1], [Method to check whether dependent libraries are shared objects]) _LT_DECL([], [file_magic_cmd], [1], [Command to use when deplibs_check_method = "file_magic"]) _LT_DECL([], [file_magic_glob], [1], [How to find potential files when deplibs_check_method = "file_magic"]) _LT_DECL([], [want_nocaseglob], [1], [Find potential files using nocaseglob when deplibs_check_method = "file_magic"]) ])# _LT_CHECK_MAGIC_METHOD # LT_PATH_NM # ---------- # find the pathname to a BSD- or MS-compatible name lister AC_DEFUN([LT_PATH_NM], [AC_REQUIRE([AC_PROG_CC])dnl AC_CACHE_CHECK([for BSD- or MS-compatible name lister (nm)], lt_cv_path_NM, [if test -n "$NM"; then # Let the user override the test. lt_cv_path_NM="$NM" else lt_nm_to_check="${ac_tool_prefix}nm" if test -n "$ac_tool_prefix" && test "$build" = "$host"; then lt_nm_to_check="$lt_nm_to_check nm" fi for lt_tmp_nm in $lt_nm_to_check; do lt_save_ifs="$IFS"; IFS=$PATH_SEPARATOR for ac_dir in $PATH /usr/ccs/bin/elf /usr/ccs/bin /usr/ucb /bin; do IFS="$lt_save_ifs" test -z "$ac_dir" && ac_dir=. tmp_nm="$ac_dir/$lt_tmp_nm" if test -f "$tmp_nm" || test -f "$tmp_nm$ac_exeext" ; then # Check to see if the nm accepts a BSD-compat flag. # Adding the `sed 1q' prevents false positives on HP-UX, which says: # nm: unknown option "B" ignored # Tru64's nm complains that /dev/null is an invalid object file case `"$tmp_nm" -B /dev/null 2>&1 | sed '1q'` in */dev/null* | *'Invalid file or object type'*) lt_cv_path_NM="$tmp_nm -B" break ;; *) case `"$tmp_nm" -p /dev/null 2>&1 | sed '1q'` in */dev/null*) lt_cv_path_NM="$tmp_nm -p" break ;; *) lt_cv_path_NM=${lt_cv_path_NM="$tmp_nm"} # keep the first match, but continue # so that we can try to find one that supports BSD flags ;; esac ;; esac fi done IFS="$lt_save_ifs" done : ${lt_cv_path_NM=no} fi]) if test "$lt_cv_path_NM" != "no"; then NM="$lt_cv_path_NM" else # Didn't find any BSD compatible name lister, look for dumpbin. if test -n "$DUMPBIN"; then : # Let the user override the test. else AC_CHECK_TOOLS(DUMPBIN, [dumpbin "link -dump"], :) case `$DUMPBIN -symbols /dev/null 2>&1 | sed '1q'` in *COFF*) DUMPBIN="$DUMPBIN -symbols" ;; *) DUMPBIN=: ;; esac fi AC_SUBST([DUMPBIN]) if test "$DUMPBIN" != ":"; then NM="$DUMPBIN" fi fi test -z "$NM" && NM=nm AC_SUBST([NM]) _LT_DECL([], [NM], [1], [A BSD- or MS-compatible name lister])dnl AC_CACHE_CHECK([the name lister ($NM) interface], [lt_cv_nm_interface], [lt_cv_nm_interface="BSD nm" echo "int some_variable = 0;" > conftest.$ac_ext (eval echo "\"\$as_me:$LINENO: $ac_compile\"" >&AS_MESSAGE_LOG_FD) (eval "$ac_compile" 2>conftest.err) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: $NM \\\"conftest.$ac_objext\\\"\"" >&AS_MESSAGE_LOG_FD) (eval "$NM \"conftest.$ac_objext\"" 2>conftest.err > conftest.out) cat conftest.err >&AS_MESSAGE_LOG_FD (eval echo "\"\$as_me:$LINENO: output\"" >&AS_MESSAGE_LOG_FD) cat conftest.out >&AS_MESSAGE_LOG_FD if $GREP 'External.*some_variable' conftest.out > /dev/null; then lt_cv_nm_interface="MS dumpbin" fi rm -f conftest*]) ])# LT_PATH_NM # Old names: AU_ALIAS([AM_PROG_NM], [LT_PATH_NM]) AU_ALIAS([AC_PROG_NM], [LT_PATH_NM]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AM_PROG_NM], []) dnl AC_DEFUN([AC_PROG_NM], []) # _LT_CHECK_SHAREDLIB_FROM_LINKLIB # -------------------------------- # how to determine the name of the shared library # associated with a specific link library. # -- PORTME fill in with the dynamic library characteristics m4_defun([_LT_CHECK_SHAREDLIB_FROM_LINKLIB], [m4_require([_LT_DECL_EGREP]) m4_require([_LT_DECL_OBJDUMP]) m4_require([_LT_DECL_DLLTOOL]) AC_CACHE_CHECK([how to associate runtime and link libraries], lt_cv_sharedlib_from_linklib_cmd, [lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh # decide which to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd="$ECHO" ;; esac ]) sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO _LT_DECL([], [sharedlib_from_linklib_cmd], [1], [Command to associate shared and link libraries]) ])# _LT_CHECK_SHAREDLIB_FROM_LINKLIB # _LT_PATH_MANIFEST_TOOL # ---------------------- # locate the manifest tool m4_defun([_LT_PATH_MANIFEST_TOOL], [AC_CHECK_TOOL(MANIFEST_TOOL, mt, :) test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt AC_CACHE_CHECK([if $MANIFEST_TOOL is a manifest tool], [lt_cv_path_mainfest_tool], [lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&AS_MESSAGE_LOG_FD $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&AS_MESSAGE_LOG_FD if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest*]) if test "x$lt_cv_path_mainfest_tool" != xyes; then MANIFEST_TOOL=: fi _LT_DECL([], [MANIFEST_TOOL], [1], [Manifest tool])dnl ])# _LT_PATH_MANIFEST_TOOL # LT_LIB_M # -------- # check for math library AC_DEFUN([LT_LIB_M], [AC_REQUIRE([AC_CANONICAL_HOST])dnl LIBM= case $host in *-*-beos* | *-*-cegcc* | *-*-cygwin* | *-*-haiku* | *-*-pw32* | *-*-darwin*) # These system don't have libm, or don't need it ;; *-ncr-sysv4.3*) AC_CHECK_LIB(mw, _mwvalidcheckl, LIBM="-lmw") AC_CHECK_LIB(m, cos, LIBM="$LIBM -lm") ;; *) AC_CHECK_LIB(m, cos, LIBM="-lm") ;; esac AC_SUBST([LIBM]) ])# LT_LIB_M # Old name: AU_ALIAS([AC_CHECK_LIBM], [LT_LIB_M]) dnl aclocal-1.4 backwards compatibility: dnl AC_DEFUN([AC_CHECK_LIBM], []) # _LT_COMPILER_NO_RTTI([TAGNAME]) # ------------------------------- m4_defun([_LT_COMPILER_NO_RTTI], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)= if test "$GCC" = yes; then case $cc_basename in nvcc*) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -Xcompiler -fno-builtin' ;; *) _LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)=' -fno-builtin' ;; esac _LT_COMPILER_OPTION([if $compiler supports -fno-rtti -fno-exceptions], lt_cv_prog_compiler_rtti_exceptions, [-fno-rtti -fno-exceptions], [], [_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)="$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1) -fno-rtti -fno-exceptions"]) fi _LT_TAGDECL([no_builtin_flag], [lt_prog_compiler_no_builtin_flag], [1], [Compiler flag to turn off builtin functions]) ])# _LT_COMPILER_NO_RTTI # _LT_CMD_GLOBAL_SYMBOLS # ---------------------- m4_defun([_LT_CMD_GLOBAL_SYMBOLS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_PROG_CC])dnl AC_REQUIRE([AC_PROG_AWK])dnl AC_REQUIRE([LT_PATH_NM])dnl AC_REQUIRE([LT_PATH_LD])dnl m4_require([_LT_DECL_SED])dnl m4_require([_LT_DECL_EGREP])dnl m4_require([_LT_TAG_COMPILER])dnl # Check for command to grab the raw symbol name followed by C symbol from nm. AC_MSG_CHECKING([command to parse $NM output from $compiler object]) AC_CACHE_VAL([lt_cv_sys_global_symbol_pipe], [ # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[[BCDEGRST]]' # Regexp to match symbols that can be accessed directly from C. sympat='\([[_A-Za-z]][[_A-Za-z0-9]]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[[BCDT]]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[[ABCDGISTW]]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[[ABCDEGRST]]' fi ;; irix* | nonstopux*) symcode='[[BCDEGRST]]' ;; osf*) symcode='[[BCDEGQRST]]' ;; solaris*) symcode='[[BDRT]]' ;; sco3.2v5*) symcode='[[DT]]' ;; sysv4.2uw2*) symcode='[[DT]]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[[ABDT]]' ;; sysv4) symcode='[[DFNSTU]]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[[ABCDGIRSTW]]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([[^ ]]*\)[[ ]]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([[^ ]]*\) \([[^ ]]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([[^ ]]*\)[[ ]]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([[^ ]]*\) \(lib[[^ ]]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([[^ ]]*\) \([[^ ]]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK ['"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx]" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[[ ]]\($symcode$symcode*\)[[ ]][[ ]]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if AC_TRY_EVAL(ac_compile); then # Now try to grab the symbols. nlist=conftest.nm if AC_TRY_EVAL(NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist) && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined(_WIN32) || defined(__CYGWIN__) || defined(_WIN32_WCE) /* DATA imports from DLLs on WIN32 con't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT@&t@_DLSYM_CONST #elif defined(__osf__) /* This system does not cope well with relocations in const data. */ # define LT@&t@_DLSYM_CONST #else # define LT@&t@_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT@&t@_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[[]] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$_LT_TAGVAR(lt_prog_compiler_no_builtin_flag, $1)" if AC_TRY_EVAL(ac_link) && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot find nm_test_var in $nlist" >&AS_MESSAGE_LOG_FD fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&AS_MESSAGE_LOG_FD fi else echo "$progname: failed program was:" >&AS_MESSAGE_LOG_FD cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done ]) if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then AC_MSG_RESULT(failed) else AC_MSG_RESULT(ok) fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[[@]]FILE' >/dev/null; then nm_file_list_spec='@' fi _LT_DECL([global_symbol_pipe], [lt_cv_sys_global_symbol_pipe], [1], [Take the output of nm and produce a listing of raw symbols and C names]) _LT_DECL([global_symbol_to_cdecl], [lt_cv_sys_global_symbol_to_cdecl], [1], [Transform the output of nm in a proper C declaration]) _LT_DECL([global_symbol_to_c_name_address], [lt_cv_sys_global_symbol_to_c_name_address], [1], [Transform the output of nm in a C name address pair]) _LT_DECL([global_symbol_to_c_name_address_lib_prefix], [lt_cv_sys_global_symbol_to_c_name_address_lib_prefix], [1], [Transform the output of nm in a C name address pair when lib prefix is needed]) _LT_DECL([], [nm_file_list_spec], [1], [Specify filename containing input files for $NM]) ]) # _LT_CMD_GLOBAL_SYMBOLS # _LT_COMPILER_PIC([TAGNAME]) # --------------------------- m4_defun([_LT_COMPILER_PIC], [m4_require([_LT_TAG_COMPILER])dnl _LT_TAGVAR(lt_prog_compiler_wl, $1)= _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)= m4_if([$1], [CXX], [ # C++ specific cases for pic, static, wl, etc. if test "$GXX" = yes; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the `-m68020' flag to GCC prevents building anything better, # like `-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; *djgpp*) # DJGPP does not support shared libraries at all _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac else case $host_os in aix[[4-9]]*) # All AIX code is PIC. if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; chorus*) case $cc_basename in cxch68*) # Green Hills C++ Compiler # _LT_TAGVAR(lt_prog_compiler_static, $1)="--no_auto_instantiation -u __main -u __premain -u _abort -r $COOL_DIR/lib/libOrb.a $MVME_DIR/lib/CC/libC.a $MVME_DIR/lib/classix/libcx.s.a" ;; esac ;; mingw* | cygwin* | os2* | pw32* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; dgux*) case $cc_basename in ec++*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; ghcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; freebsd* | dragonfly*) # FreeBSD uses GNU C++ ;; hpux9* | hpux10* | hpux11*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive' if test "$host_cpu" != ia64; then _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' fi ;; aCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive' case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac ;; *) ;; esac ;; interix*) # This is c89, which is MS Visual C++ (no shared libs) # Anyone wants to do a port? ;; irix5* | irix6* | nonstopux*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' # CC pic flag -KPIC is the default. ;; *) ;; esac ;; linux* | k*bsd*-gnu | kopensolaris*-gnu) case $cc_basename in KCC*) # KAI C++ Compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; ecpc* ) # old Intel C++ for x86_64 which still supported -KPIC. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; icpc* ) # Intel C++, used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; pgCC* | pgcpp*) # Portland Group C++ compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; cxx*) # Compaq C++ # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xlc* | xlC* | bgxl[[cC]]* | mpixl[[cC]]*) # IBM XL 8.0, 9.0 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C++ 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; esac ;; esac ;; lynxos*) ;; m88k*) ;; mvs*) case $cc_basename in cxx*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-W c,exportall' ;; *) ;; esac ;; netbsd*) ;; *qnx* | *nto*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) case $cc_basename in KCC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='--backend -Wl,' ;; RCC*) # Rational C++ 2.4.1 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; cxx*) # Digital/Compaq C++ _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # Make sure the PIC flag is empty. It appears that all Alpha # Linux and Compaq Tru64 Unix objects are PIC. _LT_TAGVAR(lt_prog_compiler_pic, $1)= _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; *) ;; esac ;; psos*) ;; solaris*) case $cc_basename in CC* | sunCC*) # Sun C++ 4.2, 5.x and Centerline C++ _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; gcx*) # Green Hills C++ Compiler _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' ;; *) ;; esac ;; sunos4*) case $cc_basename in CC*) # Sun C++ 4.x _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; lcc*) # Lucid _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' ;; *) ;; esac ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) case $cc_basename in CC*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; tandem*) case $cc_basename in NCC*) # NonStop-UX NCC 3.20 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' ;; *) ;; esac ;; vxworks*) ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ], [ if test "$GCC" = yes; then _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' case $host_os in aix*) # All AIX code is PIC. if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; m68k) # FIXME: we need at least 68020 code to build shared libraries, but # adding the `-m68020' flag to GCC prevents building anything better, # like `-m68040'. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-m68020 -resident32 -malways-restore-a4' ;; esac ;; beos* | irix5* | irix6* | nonstopux* | osf3* | osf4* | osf5*) # PIC is the default for these OSes. ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). # Although the cygwin gcc ignores -fPIC, still need this for old-style # (--disable-auto-import) libraries m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; darwin* | rhapsody*) # PIC is the default on this platform # Common symbols not allowed in MH_DYLIB files _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fno-common' ;; haiku*) # PIC is the default for Haiku. # The "-static" flag exists, but is broken. _LT_TAGVAR(lt_prog_compiler_static, $1)= ;; hpux*) # PIC is the default for 64-bit PA HP-UX, but not for 32-bit # PA HP-UX. On IA64 HP-UX, PIC is the default but the pic flag # sets the default TLS model and affects inlining. case $host_cpu in hppa*64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac ;; interix[[3-9]]*) # Interix 3.x gcc -fpic/-fPIC options generate broken code. # Instead, we relocate shared libraries at runtime. ;; msdosdjgpp*) # Just because we use GCC doesn't mean we suddenly get shared libraries # on systems that don't support them. _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no enable_shared=no ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(lt_prog_compiler_pic, $1)=-Kconform_pic fi ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' ;; esac case $cc_basename in nvcc*) # Cuda Compiler Driver 2.2 _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Xlinker ' if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_TAGVAR(lt_prog_compiler_pic, $1)="-Xcompiler $_LT_TAGVAR(lt_prog_compiler_pic, $1)" fi ;; esac else # PORTME Check for flag to pass linker flags through the system compiler. case $host_os in aix*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' if test "$host_cpu" = ia64; then # AIX 5 now supports IA64 processor _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' else _LT_TAGVAR(lt_prog_compiler_static, $1)='-bnso -bI:/lib/syscalls.exp' fi ;; mingw* | cygwin* | pw32* | os2* | cegcc*) # This hack is so that the source file can tell whether it is being # built for inclusion in a dll (and should export symbols for example). m4_if([$1], [GCJ], [], [_LT_TAGVAR(lt_prog_compiler_pic, $1)='-DDLL_EXPORT']) ;; hpux9* | hpux10* | hpux11*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC is the default for IA64 HP-UX and 64-bit HP-UX, but # not for PA HP-UX. case $host_cpu in hppa*64*|ia64*) # +Z the default ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)='+Z' ;; esac # Is there a better lt_prog_compiler_static that works with the bundled CC? _LT_TAGVAR(lt_prog_compiler_static, $1)='${wl}-a ${wl}archive' ;; irix5* | irix6* | nonstopux*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # PIC (with -KPIC) is the default. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; linux* | k*bsd*-gnu | kopensolaris*-gnu) case $cc_basename in # old Intel for x86_64 which still supported -KPIC. ecc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # icc used to be incompatible with GCC. # ICC 10 doesn't accept -KPIC any more. icc* | ifort*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; # Lahey Fortran 8.1. lf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='--shared' _LT_TAGVAR(lt_prog_compiler_static, $1)='--static' ;; nagfor*) # NAG Fortran compiler _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,-Wl,,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; pgcc* | pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group compilers (*not* the Pentium gcc compiler, # which looks to be a dead project) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; ccc*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All Alpha code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; xl* | bgxl* | bgf* | mpixl*) # IBM XL C 8.0/Fortran 10.1, 11.1 on PPC and BlueGene _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-qpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-qstaticlink' ;; *) case `$CC -V 2>&1 | sed 5q` in *Sun\ Ceres\ Fortran* | *Sun*Fortran*\ [[1-7]].* | *Sun*Fortran*\ 8.[[0-3]]*) # Sun Fortran 8.3 passes all unrecognized flags to the linker _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='' ;; *Sun\ F* | *Sun*Fortran*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' ;; *Sun\ C*) # Sun C 5.9 _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' ;; *Intel*\ [[CF]]*Compiler*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-static' ;; *Portland\ Group*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fpic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; esac ;; esac ;; newsos6) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *nto* | *qnx*) # QNX uses GNU C++, but need to define -shared option too, otherwise # it will coredump. _LT_TAGVAR(lt_prog_compiler_pic, $1)='-fPIC -shared' ;; osf3* | osf4* | osf5*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' # All OSF/1 code is PIC. _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; rdos*) _LT_TAGVAR(lt_prog_compiler_static, $1)='-non_shared' ;; solaris*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' case $cc_basename in f77* | f90* | f95* | sunf77* | sunf90* | sunf95*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ';; *) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,';; esac ;; sunos4*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Qoption ld ' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-PIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4 | sysv4.2uw2* | sysv4.3*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; sysv4*MP*) if test -d /usr/nec ;then _LT_TAGVAR(lt_prog_compiler_pic, $1)='-Kconform_pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' fi ;; sysv5* | unixware* | sco3.2v5* | sco5v6* | OpenUNIX*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_pic, $1)='-KPIC' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; unicos*) _LT_TAGVAR(lt_prog_compiler_wl, $1)='-Wl,' _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; uts4*) _LT_TAGVAR(lt_prog_compiler_pic, $1)='-pic' _LT_TAGVAR(lt_prog_compiler_static, $1)='-Bstatic' ;; *) _LT_TAGVAR(lt_prog_compiler_can_build_shared, $1)=no ;; esac fi ]) case $host_os in # For platforms which do not support PIC, -DPIC is meaningless: *djgpp*) _LT_TAGVAR(lt_prog_compiler_pic, $1)= ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)="$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])" ;; esac AC_CACHE_CHECK([for $compiler option to produce PIC], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)], [_LT_TAGVAR(lt_cv_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_prog_compiler_pic, $1)]) _LT_TAGVAR(lt_prog_compiler_pic, $1)=$_LT_TAGVAR(lt_cv_prog_compiler_pic, $1) # # Check to make sure the PIC flag actually works. # if test -n "$_LT_TAGVAR(lt_prog_compiler_pic, $1)"; then _LT_COMPILER_OPTION([if $compiler PIC flag $_LT_TAGVAR(lt_prog_compiler_pic, $1) works], [_LT_TAGVAR(lt_cv_prog_compiler_pic_works, $1)], [$_LT_TAGVAR(lt_prog_compiler_pic, $1)@&t@m4_if([$1],[],[ -DPIC],[m4_if([$1],[CXX],[ -DPIC],[])])], [], [case $_LT_TAGVAR(lt_prog_compiler_pic, $1) in "" | " "*) ;; *) _LT_TAGVAR(lt_prog_compiler_pic, $1)=" $_LT_TAGVAR(lt_prog_compiler_pic, $1)" ;; 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osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then _LT_TAGVAR(allow_undefined_flag, $1)=' ${wl}-expect_unresolved ${wl}\*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $pic_flag $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='${wl}-rpath ${wl}$libdir' else _LT_TAGVAR(allow_undefined_flag, $1)=' -expect_unresolved \*' _LT_TAGVAR(archive_cmds, $1)='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-rpath $libdir' fi _LT_TAGVAR(archive_cmds_need_lc, $1)='no' _LT_TAGVAR(hardcode_libdir_separator, $1)=: ;; solaris*) _LT_TAGVAR(no_undefined_flag, $1)=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' _LT_TAGVAR(archive_cmds, $1)='$CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' _LT_TAGVAR(archive_cmds, $1)='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' _LT_TAGVAR(archive_cmds, $1)='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; 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GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then _LT_TAGVAR(whole_archive_flag_spec, $1)='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else _LT_TAGVAR(whole_archive_flag_spec, $1)='-z allextract$convenience -z defaultextract' fi ;; esac _LT_TAGVAR(link_all_deplibs, $1)=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. _LT_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else _LT_TAGVAR(archive_cmds, $1)='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi _LT_TAGVAR(hardcode_libdir_flag_spec, $1)='-L$libdir' _LT_TAGVAR(hardcode_direct, $1)=yes _LT_TAGVAR(hardcode_minus_L, $1)=yes _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; sysv4) case $host_vendor in sni) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_direct, $1)=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. _LT_TAGVAR(archive_cmds, $1)='$LD -G -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(reload_cmds, $1)='$CC -r -o $output$reload_objs' _LT_TAGVAR(hardcode_direct, $1)=no ;; motorola) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_direct, $1)=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no ;; sysv4.3*) _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no _LT_TAGVAR(export_dynamic_flag_spec, $1)='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then _LT_TAGVAR(archive_cmds, $1)='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' _LT_TAGVAR(hardcode_shlibpath_var, $1)=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes _LT_TAGVAR(ld_shlibs, $1)=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[[01]].[[10]]* | unixware7* | sco3.2v5.0.[[024]]*) _LT_TAGVAR(no_undefined_flag, $1)='${wl}-z,text' _LT_TAGVAR(archive_cmds_need_lc, $1)=no _LT_TAGVAR(hardcode_shlibpath_var, $1)=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then _LT_TAGVAR(archive_cmds, $1)='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else _LT_TAGVAR(archive_cmds, $1)='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' _LT_TAGVAR(archive_expsym_cmds, $1)='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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(KAI) C++ Compiler # KCC will only create a shared library if the output file # ends with ".so" (or ".sl" for HP-UX), so rename the library # to its proper name (with version) after linking. _LT_TAGVAR(archive_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib; mv \$templib $lib' _LT_TAGVAR(archive_expsym_cmds, $1)='tempext=`echo $shared_ext | $SED -e '\''s/\([[^()0-9A-Za-z{}]]\)/\\\\\1/g'\''`; templib=`echo $lib | $SED -e "s/\${tempext}\..*/.so/"`; $CC $predep_objects $libobjs $deplibs $postdep_objects $compiler_flags --soname $soname -o \$templib ${wl}-retain-symbols-file,$export_symbols; mv \$templib $lib' # Commands to make compiler produce verbose output that lists # what "hidden" libraries, object files and flags are used when # linking a shared library. # # There doesn't appear to be a way to prevent this compiler from # explicitly linking system object files so we need to strip them # from the output so that they don't get included in the library # dependencies. output_verbose_link_cmd='templist=`$CC $CFLAGS -v conftest.$objext -o libconftest$shared_ext 2>&1 | $GREP "ld"`; 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These are needed # for certain cross-compile configurations and native mingw. m4_defun([_LT_PATH_CONVERSION_FUNCTIONS], [AC_REQUIRE([AC_CANONICAL_HOST])dnl AC_REQUIRE([AC_CANONICAL_BUILD])dnl AC_MSG_CHECKING([how to convert $build file names to $host format]) AC_CACHE_VAL(lt_cv_to_host_file_cmd, [case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_w32 ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_cygwin_to_w32 ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_w32 ;; esac ;; *-*-cygwin* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_cygwin ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_noop ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_cygwin ;; esac ;; * ) # unhandled hosts (and "normal" native builds) lt_cv_to_host_file_cmd=func_convert_file_noop ;; esac ]) to_host_file_cmd=$lt_cv_to_host_file_cmd AC_MSG_RESULT([$lt_cv_to_host_file_cmd]) _LT_DECL([to_host_file_cmd], [lt_cv_to_host_file_cmd], [0], [convert $build file names to $host format])dnl AC_MSG_CHECKING([how to convert $build file names to toolchain format]) AC_CACHE_VAL(lt_cv_to_tool_file_cmd, [#assume ordinary cross tools, or native build. lt_cv_to_tool_file_cmd=func_convert_file_noop case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_tool_file_cmd=func_convert_file_msys_to_w32 ;; esac ;; esac ]) to_tool_file_cmd=$lt_cv_to_tool_file_cmd AC_MSG_RESULT([$lt_cv_to_tool_file_cmd]) _LT_DECL([to_tool_file_cmd], [lt_cv_to_tool_file_cmd], [0], [convert $build files to toolchain format])dnl ])# _LT_PATH_CONVERSION_FUNCTIONS libxc-2.0.2/m4/fcflags.m40000644000100100017530000000561112167202377011726 00000000000000## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA ## 02111-1307, USA. ## ## $Id: fcflags.m4 5257 2009-04-17 12:56:44Z marques $ ## ################################################ # Get default FFLAGS # ---------------------------------- # this function can certainly be improved on AC_DEFUN([ACX_FCFLAGS], [ AC_REQUIRE([AC_CANONICAL_HOST]) if test -z "${FCFLAGS}"; then case "${FC}" in gfortran*) FCFLAGS="-pipe -O3 -funroll-loops -ffast-math -ffree-line-length-none" ;; openf9*) FCFLAGS="-O3 -funroll-loops -ffast-math" ;; g95*) FCFLAGS="-pipe -O3 -funroll-loops -ffast-math" ;; efc*|ifc*|ifort*) case "${host}" in x86_64*) FCFLAGS="-u -fpp1 -nbs -pc80 -pad -align -unroll -O3 -ip -no-fp-port -mno-ieee-fp -vec-report0 -no-prec-div" ;; i?86*linux*) FCFLAGS="-u -fpp1 -nbs -pc80 -pad -align -unroll -O3 -ip -no-fp-port -mno-ieee-fp -vec-report0 -no-prec-div" a=`echo $host | sed "s/^i//" | sed "s/86.*//"` if test "$a" -gt 5 ; then FCFLAGS="$FCFLAGS -tpp7 -xW" fi ;; ia64*) FCFLAGS="-O3 -ip -IPF_fp_relaxed -ftz -fpp -u -align all -pad" ;; esac ;; sun*) case "${host}" in i?86*linux*|x86_64*) FCFLAGS="-fast -xprefetch -xvector=simd" ;; sparc*) FCFLAGS="-fast" ;; esac ;; pathf9*) FCFLAGS="-O3 -march=auto -mcpu=auto -OPT:Ofast -fno-math-errno -LNO:simd=2 -OPT:align_unsafe=ON" ;; pgf90*) FCFLAGS="-O4 -fast -Munroll -Mnoframe -Mdalign" ;; abf90*) FCFLAGS="-O3 -YEXT_NAMES=LCS -YEXT_SFX=_" ;; xlf*) FCFLAGS="-O3 -qarch=auto -qtune=auto -qcache=auto -qxlf90=autodealloc" ;; f9*) case "${host}" in alphaev*) FCFLAGS="-align dcommons -fast -tune host -arch host -noautomatic" ;; mips*) FCFLAGS="-Ofast -O3" ;; sparc*) FCFLAGS="-fast" ;; *) FCFLAGS="-O3" ;; esac ;; *) FCFLAGS="-O3" ;; esac fi AC_MSG_NOTICE([Using FCFLAGS="$FCFLAGS"]) ]) libxc-2.0.2/testsuite/0000755000100100017530000000000012167212430011634 500000000000000libxc-2.0.2/testsuite/df_repo/0000755000100100017530000000000012167212430013252 500000000000000libxc-2.0.2/testsuite/df_repo/gga_c_p86.data0000644000100100017530000004705412167202400015570 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.275576598637E+00 vrhoa = -0.898549308454E-01 vrhob = -0.898549308454E-01 vsigmaaa = 0.834140389764E-03 vsigmaab = 0.166828077953E-02 vsigmabb = 0.834140389764E-03 v2rhoa2 = 0.164699121751E-01 v2rhoab = -0.219008166659E-01 v2rhob2 = 0.164699121751E-01 v2rhoasigmaaa = -0.326275462868E-03 v2rhoasigmaab = -0.652550925737E-03 v2rhoasigmabb = -0.326275462868E-03 v2rhobsigmaaa = -0.326275462868E-03 v2rhobsigmaab = -0.652550925737E-03 v2rhobsigmabb = -0.326275462868E-03 v2sigmaaa2 = -0.502496274333E+01 v2sigmaaaab = -0.100499254867E+02 v2sigmaaabb = -0.502496274333E+01 v2sigmaab2 = -0.200998509733E+02 v2sigmaabbb = -0.100499254867E+02 v2sigmabb2 = -0.502496274333E+01 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.270541935453E+00 vrhoa = -0.916176785198E-01 vrhob = -0.916176785198E-01 vsigmaaa = 0.696255856383E-03 vsigmaab = 0.139251171277E-02 vsigmabb = 0.696255856383E-03 v2rhoa2 = 0.172914869726E-01 v2rhoab = -0.205953257607E-01 v2rhob2 = 0.172914869726E-01 v2rhoasigmaaa = -0.228585687716E-03 v2rhoasigmaab = -0.457171375432E-03 v2rhoasigmabb = -0.228585687716E-03 v2rhobsigmaaa = -0.228585687716E-03 v2rhobsigmaab = -0.457171375432E-03 v2rhobsigmabb = -0.228585687716E-03 v2sigmaaa2 = -0.934892441509E-05 v2sigmaaaab = -0.186978488302E-04 v2sigmaaabb = -0.934892441509E-05 v2sigmaab2 = -0.373956976604E-04 v2sigmaabbb = -0.186978488302E-04 v2sigmabb2 = -0.934892441509E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.164692950916E+00 vrhoa = -0.103391393448E+00 vrhob = -0.103391393448E+00 vsigmaaa = 0.356216534176E-03 vsigmaab = 0.712433068352E-03 vsigmabb = 0.356216534176E-03 v2rhoa2 = 0.142073138397E-01 v2rhoab = -0.193927128243E-01 v2rhob2 = 0.142073138397E-01 v2rhoasigmaaa = -0.493923795453E-05 v2rhoasigmaab = -0.987847590906E-05 v2rhoasigmabb = -0.493923795453E-05 v2rhobsigmaaa = -0.493923795453E-05 v2rhobsigmaab = -0.987847590906E-05 v2rhobsigmabb = -0.493923795453E-05 v2sigmaaa2 = -0.136125824414E-05 v2sigmaaaab = -0.272251648828E-05 v2sigmaaabb = -0.136125824414E-05 v2sigmaab2 = -0.544503297656E-05 v2sigmaabbb = -0.272251648828E-05 v2sigmabb2 = -0.136125824414E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.397450460376E-02 vrhoa = -0.746190981909E-01 vrhob = -0.746190981909E-01 vsigmaaa = 0.993263060266E-02 vsigmaab = 0.198652612053E-01 vsigmabb = 0.993263060266E-02 v2rhoa2 = -0.599447216161E-01 v2rhoab = -0.362668624294E+00 v2rhob2 = -0.599447216161E-01 v2rhoasigmaaa = 0.354447185309E-01 v2rhoasigmaab = 0.708894370618E-01 v2rhoasigmabb = 0.354447185309E-01 v2rhobsigmaaa = 0.354447185309E-01 v2rhobsigmaab = 0.708894370618E-01 v2rhobsigmabb = 0.354447185309E-01 v2sigmaaa2 = -0.235335148061E-01 v2sigmaaaab = -0.470670296122E-01 v2sigmaaabb = -0.235335148061E-01 v2sigmaab2 = -0.941340592245E-01 v2sigmaabbb = -0.470670296122E-01 v2sigmabb2 = -0.235335148061E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.534484419341E+03 vrhoa = -0.158618496567E+00 vrhob = -0.158618496567E+00 vsigmaaa = 0.771967614898E-07 vsigmaab = 0.154393522980E-06 vsigmabb = 0.771967614898E-07 v2rhoa2 = 0.310826615503E-04 v2rhoab = -0.367568997506E-04 v2rhob2 = 0.310826615503E-04 v2rhoasigmaaa = -0.286183881794E-10 v2rhoasigmaab = -0.572367763588E-10 v2rhoasigmabb = -0.286183881794E-10 v2rhobsigmaaa = -0.286183881794E-10 v2rhobsigmaab = -0.572367763588E-10 v2rhobsigmabb = -0.286183881794E-10 v2sigmaaa2 = -0.528595633667E-12 v2sigmaaaab = -0.105719126733E-11 v2sigmaaabb = -0.528595633667E-12 v2sigmaab2 = -0.211438253467E-11 v2sigmaabbb = -0.105719126733E-11 v2sigmabb2 = -0.528595633667E-12 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.534481770524E+03 vrhoa = -0.158619476408E+00 vrhob = -0.158619476408E+00 vsigmaaa = 0.769087327316E-07 vsigmaab = 0.153817465463E-06 vsigmabb = 0.769087327316E-07 v2rhoa2 = 0.310831819703E-04 v2rhoab = -0.367561522373E-04 v2rhob2 = 0.310831819703E-04 v2rhoasigmaaa = -0.284185255134E-10 v2rhoasigmaab = -0.568370510268E-10 v2rhoasigmabb = -0.284185255134E-10 v2rhobsigmaaa = -0.284185255134E-10 v2rhobsigmaab = -0.568370510268E-10 v2rhobsigmabb = -0.284185255134E-10 v2sigmaaa2 = -0.421320700353E-14 v2sigmaaaab = -0.842641400705E-14 v2sigmaaabb = -0.421320700353E-14 v2sigmaab2 = -0.168528280141E-13 v2sigmaabbb = -0.842641400705E-14 v2sigmabb2 = -0.421320700353E-14 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.269243249838E+03 vrhoa = -0.102637357895E+00 vrhob = -0.102637357895E+00 vsigmaaa = 0.752165325842E-09 vsigmaab = 0.150433065168E-08 vsigmabb = 0.752165325842E-09 v2rhoa2 = -0.292028677323E-04 v2rhoab = -0.829650113166E-04 v2rhob2 = -0.292028677323E-04 v2rhoasigmaaa = 0.490124188590E-11 v2rhoasigmaab = 0.980248377181E-11 v2rhoasigmabb = 0.490124188590E-11 v2rhobsigmaaa = 0.490124188590E-11 v2rhobsigmaab = 0.980248377181E-11 v2rhobsigmabb = 0.490124188590E-11 v2sigmaaa2 = -0.483781223284E-18 v2sigmaaaab = -0.967562446568E-18 v2sigmaaabb = -0.483781223284E-18 v2sigmaab2 = -0.193512489314E-17 v2sigmaabbb = -0.967562446568E-18 v2sigmabb2 = -0.483781223284E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.267229464823E-01 vrhoa = -0.845518075134E-01 vrhob = -0.845518075134E-01 vsigmaaa = 0.508903498245E-02 vsigmaab = 0.101780699649E-01 vsigmabb = 0.508903498245E-02 v2rhoa2 = 0.926140310853E-01 v2rhoab = -0.789246773515E-01 v2rhob2 = 0.926140310853E-01 v2rhoasigmaaa = -0.470989252647E-02 v2rhoasigmaab = -0.941978505294E-02 v2rhoasigmabb = -0.470989252647E-02 v2rhobsigmaaa = -0.470989252647E-02 v2rhobsigmaab = -0.941978505294E-02 v2rhobsigmabb = -0.470989252647E-02 v2sigmaaa2 = -0.162963280788E-02 v2sigmaaaab = -0.325926561577E-02 v2sigmaaabb = -0.162963280788E-02 v2sigmaab2 = -0.651853123153E-02 v2sigmaabbb = -0.325926561577E-02 v2sigmabb2 = -0.162963280788E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.194053919576E+05 vrhoa = -0.193356585840E+00 vrhob = -0.193356585840E+00 vsigmaaa = 0.845985754531E-09 vsigmaab = 0.169197150906E-08 vsigmabb = 0.845985754531E-09 v2rhoa2 = 0.133301554174E-05 v2rhoab = -0.152755381770E-05 v2rhob2 = 0.133301554174E-05 v2rhoasigmaaa = -0.106445604178E-13 v2rhoasigmaab = -0.212891208356E-13 v2rhoasigmabb = -0.106445604178E-13 v2rhobsigmaaa = -0.106445604178E-13 v2rhobsigmaab = -0.212891208356E-13 v2rhobsigmabb = -0.106445604178E-13 v2sigmaaa2 = -0.268892251090E-18 v2sigmaaaab = -0.537784502180E-18 v2sigmaaabb = -0.268892251090E-18 v2sigmaab2 = -0.107556900436E-17 v2sigmaabbb = -0.537784502180E-18 v2sigmabb2 = -0.268892251090E-18 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.126411706583E+05 vrhoa = -0.756471838962E-01 vrhob = -0.756471838962E-01 vsigmaaa = -0.240534746730E-10 vsigmaab = -0.481069493460E-10 vsigmabb = -0.240534746730E-10 v2rhoa2 = 0.792774897108E-06 v2rhoab = -0.185079999683E-05 v2rhob2 = 0.792774897108E-06 v2rhoasigmaaa = 0.144937327450E-15 v2rhoasigmaab = 0.289874654901E-15 v2rhoasigmabb = 0.144937327450E-15 v2rhobsigmaaa = 0.144937327450E-15 v2rhobsigmaab = 0.289874654901E-15 v2rhobsigmabb = 0.144937327450E-15 v2sigmaaa2 = 0.682593160617E-25 v2sigmaaaab = 0.136518632123E-24 v2sigmaaabb = 0.682593160617E-25 v2sigmaab2 = 0.273037264247E-24 v2sigmaabbb = 0.136518632123E-24 v2sigmabb2 = 0.682593160617E-25 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.112693683420E-01 vrhoa = -0.823095663901E-01 vrhob = -0.823095663901E-01 vsigmaaa = 0.759916679933E-02 vsigmaab = 0.151983335987E-01 vsigmabb = 0.759916679933E-02 v2rhoa2 = 0.946010517007E-01 v2rhoab = -0.144547984448E+00 v2rhob2 = 0.946010517007E-01 v2rhoasigmaaa = -0.870262483792E-03 v2rhoasigmaab = -0.174052496758E-02 v2rhoasigmabb = -0.870262483792E-03 v2rhobsigmaaa = -0.870262483792E-03 v2rhobsigmaab = -0.174052496758E-02 v2rhobsigmabb = -0.870262483792E-03 v2sigmaaa2 = -0.648995677523E-02 v2sigmaaaab = -0.129799135505E-01 v2sigmaaabb = -0.648995677523E-02 v2sigmaab2 = -0.259598271009E-01 v2sigmaabbb = -0.129799135505E-01 v2sigmabb2 = -0.648995677523E-02 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.150623736304E+00 vrhoa = -0.475749572683E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.637019797503E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.134925763778E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.311322322974E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.148627368481E+00 vrhoa = -0.482791781160E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.563242330304E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.918179362576E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.102682884804E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.530337298800E-01 vrhoa = -0.580335324348E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.231451441139E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.460696056760E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.779257939631E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.519030654587E-03 vrhoa = -0.261147874918E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.175603815266E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.116948219733E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.501164144370E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.881112024754E+01 vrhoa = -0.482543333077E-01 vrhob = -0.489974673998E-01 vsigmaaa = -0.551331569711E-07 vsigmaab = -0.110266313942E-06 vsigmabb = -0.551331569711E-07 v2rhoa2 = -0.746279999379E-03 v2rhoab = -0.148488381542E-02 v2rhob2 = -0.737137272306E-03 v2rhoasigmaaa = 0.374688026774E-08 v2rhoasigmaab = 0.749376053547E-08 v2rhoasigmabb = 0.374688026774E-08 v2rhobsigmaaa = 0.374457465017E-08 v2rhobsigmaab = 0.748914930033E-08 v2rhobsigmabb = 0.374457465017E-08 v2sigmaaa2 = -0.117515746318E-13 v2sigmaaaab = -0.235031492637E-13 v2sigmaaabb = -0.117515746318E-13 v2sigmaab2 = -0.470062985273E-13 v2sigmaabbb = -0.235031492637E-13 v2sigmabb2 = -0.117515746318E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.356963343227E+01 vrhoa = -0.433530899660E-01 vrhob = -0.447602011737E-01 vsigmaaa = -0.122488989075E-06 vsigmaab = -0.244977978150E-06 vsigmabb = -0.122488989075E-06 v2rhoa2 = -0.169450157064E-02 v2rhoab = -0.308422706942E-02 v2rhob2 = -0.165896811718E-02 v2rhoasigmaaa = 0.227151852191E-07 v2rhoasigmaab = 0.454303704383E-07 v2rhoasigmabb = 0.227151852191E-07 v2rhobsigmaaa = 0.226922323054E-07 v2rhobsigmaab = 0.453844646108E-07 v2rhobsigmabb = 0.226922323054E-07 v2sigmaaa2 = -0.207808284633E-12 v2sigmaaaab = -0.415616569266E-12 v2sigmaaabb = -0.207808284633E-12 v2sigmaab2 = -0.831233138532E-12 v2sigmaabbb = -0.415616569266E-12 v2sigmabb2 = -0.207808284633E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.459865393257E-02 vrhoa = -0.700052118462E-01 vrhob = -0.782994528720E-01 vsigmaaa = 0.619901785967E-02 vsigmaab = 0.123980357193E-01 vsigmabb = 0.619901785967E-02 v2rhoa2 = -0.910705100797E-01 v2rhoab = -0.343025175419E+00 v2rhob2 = -0.997792874752E-01 v2rhoasigmaaa = 0.216108031263E-01 v2rhoasigmaab = 0.432216062525E-01 v2rhoasigmabb = 0.216108031263E-01 v2rhobsigmaaa = 0.263180175306E-01 v2rhobsigmaab = 0.526360350612E-01 v2rhobsigmabb = 0.263180175306E-01 v2sigmaaa2 = -0.783747224727E-02 v2sigmaaaab = -0.156749444945E-01 v2sigmaaabb = -0.783747224727E-02 v2sigmaab2 = -0.313498889891E-01 v2sigmaabbb = -0.156749444945E-01 v2sigmabb2 = -0.783747224727E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.460734753694E-02 vrhoa = -0.536017333597E-01 vrhob = -0.889420396114E-01 vsigmaaa = 0.459038484126E-01 vsigmaab = 0.918076968253E-01 vsigmabb = 0.459038484126E-01 v2rhoa2 = 0.229638421508E+00 v2rhoab = -0.353542137607E+00 v2rhob2 = 0.736991366799E+00 v2rhoasigmaaa = -0.350102066264E+00 v2rhoasigmaab = -0.700204132528E+00 v2rhoasigmabb = -0.350102066264E+00 v2rhobsigmaaa = -0.164628257846E+00 v2rhobsigmaab = -0.329256515692E+00 v2rhobsigmabb = -0.164628257846E+00 v2sigmaaa2 = -0.772847332877E+00 v2sigmaaaab = -0.154569466575E+01 v2sigmaaabb = -0.772847332877E+00 v2sigmaab2 = -0.309138933151E+01 v2sigmaabbb = -0.154569466575E+01 v2sigmabb2 = -0.772847332877E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.887103892606E+01 vrhoa = -0.136333005296E+00 vrhob = -0.137926985270E+00 vsigmaaa = 0.363840653782E-05 vsigmaab = 0.727681307564E-05 vsigmabb = 0.363840653782E-05 v2rhoa2 = 0.745283378039E-03 v2rhoab = -0.838667017684E-03 v2rhob2 = 0.765562368477E-03 v2rhoasigmaaa = -0.585425105252E-08 v2rhoasigmaab = -0.117085021050E-07 v2rhoasigmabb = -0.585425105252E-08 v2rhobsigmaaa = -0.544179565582E-08 v2rhobsigmaab = -0.108835913116E-07 v2rhobsigmabb = -0.544179565582E-08 v2sigmaaa2 = -0.418551226382E-11 v2sigmaaaab = -0.837102452764E-11 v2sigmaaabb = -0.418551226382E-11 v2sigmaab2 = -0.167420490553E-10 v2sigmaabbb = -0.837102452764E-11 v2sigmabb2 = -0.418551226382E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.645931566117E+01 vrhoa = -0.135034162021E+00 vrhob = -0.135034162021E+00 vsigmaaa = 0.388594292816E-05 vsigmaab = 0.777188585632E-05 vsigmabb = 0.388594292816E-05 v2rhoa2 = 0.707362501623E-03 v2rhoab = -0.112694971484E-02 v2rhob2 = 0.707362501623E-03 v2rhoasigmaaa = 0.749901545667E-08 v2rhoasigmaab = 0.149980309133E-07 v2rhoasigmabb = 0.749901545667E-08 v2rhobsigmaaa = 0.749901545667E-08 v2rhobsigmaab = 0.149980309133E-07 v2rhobsigmabb = 0.749901545667E-08 v2sigmaaa2 = -0.631013973411E-11 v2sigmaaaab = -0.126202794682E-10 v2sigmaaabb = -0.631013973411E-11 v2sigmaab2 = -0.252405589364E-10 v2sigmaabbb = -0.126202794682E-10 v2sigmabb2 = -0.631013973411E-11 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.576134473525E-02 vrhoa = -0.750781317880E-01 vrhob = -0.804035318584E-01 vsigmaaa = 0.814920118229E-02 vsigmaab = 0.162984023646E-01 vsigmabb = 0.814920118229E-02 v2rhoa2 = 0.113019384585E-02 v2rhoab = -0.268950178633E+00 v2rhob2 = 0.266716769984E-03 v2rhoasigmaaa = 0.156483706057E-01 v2rhoasigmaab = 0.312967412114E-01 v2rhoasigmabb = 0.156483706057E-01 v2rhobsigmaaa = 0.193751506127E-01 v2rhobsigmaab = 0.387503012254E-01 v2rhobsigmabb = 0.193751506127E-01 v2sigmaaa2 = -0.118818999163E-01 v2sigmaaaab = -0.237637998326E-01 v2sigmaaabb = -0.118818999163E-01 v2sigmaab2 = -0.475275996652E-01 v2sigmaabbb = -0.237637998326E-01 v2sigmabb2 = -0.118818999163E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.227465804486E-02 vrhoa = -0.607101652780E-01 vrhob = -0.809996785446E-01 vsigmaaa = 0.542965890398E-01 vsigmaab = 0.108593178080E+00 vsigmabb = 0.542965890398E-01 v2rhoa2 = 0.329942643730E+00 v2rhoab = -0.517763280120E+00 v2rhob2 = 0.564642641219E+00 v2rhoasigmaaa = -0.232199446020E+00 v2rhoasigmaab = -0.464398892040E+00 v2rhoasigmabb = -0.232199446020E+00 v2rhobsigmaaa = 0.164136266720E-01 v2rhobsigmaab = 0.328272533439E-01 v2rhobsigmabb = 0.164136266720E-01 v2sigmaaa2 = -0.145741442973E+01 v2sigmaaaab = -0.291482885947E+01 v2sigmaaabb = -0.145741442973E+01 v2sigmaab2 = -0.582965771894E+01 v2sigmaabbb = -0.291482885947E+01 v2sigmabb2 = -0.145741442973E+01 libxc-2.0.2/testsuite/df_repo/gga_x_pw91.data0000644000100100017530000004705412167202400016000 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.932043387995E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.932043387995E-03 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.731014421969E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.731014421969E-03 v2sigmaaa2 = -0.898210267526E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.898210267526E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378095444846E+01 vrhoa = -0.147778591928E+01 vrhob = -0.147778591928E+01 vsigmaaa = -0.185299327723E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.185299327723E-02 v2rhoa2 = -0.295642969077E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.295642969077E+00 v2rhoasigmaaa = 0.220538404493E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.220538404493E-02 v2sigmaaa2 = -0.282020994133E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.282020994133E-03 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.334524619161E+01 vrhoa = -0.136875736984E+01 vrhob = -0.136875736984E+01 vsigmaaa = -0.184404242682E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.184404242682E-02 v2rhoa2 = -0.369823738710E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.369823738710E+00 v2rhoasigmaaa = 0.102586616094E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.102586616094E-02 v2sigmaaa2 = 0.958254160782E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.958254160782E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.849656692562E-01 vrhoa = -0.505975525936E+00 vrhob = -0.505975525936E+00 vsigmaaa = -0.522324707834E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.522324707834E-01 v2rhoa2 = -0.232075764416E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.232075764416E+01 v2rhoasigmaaa = 0.153311051900E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.153311051900E+00 v2sigmaaa2 = 0.242034145736E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.242034145736E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475321E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = -0.863650482950E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.863650482950E-07 v2rhoa2 = -0.279488666205E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666205E-02 v2rhoasigmaaa = 0.639741104304E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.639741104304E-10 v2sigmaaa2 = -0.714634007138E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.714634007138E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494490175E+05 vrhoa = -0.150923874246E+02 vrhob = -0.150923874246E+02 vsigmaaa = -0.863711936127E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.863711936127E-07 v2rhoa2 = -0.279488737536E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488737536E-02 v2rhoasigmaaa = 0.639877664823E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.639877664823E-10 v2sigmaaa2 = -0.714601070507E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.714601070507E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.362611022960E+05 vrhoa = -0.140378983689E+02 vrhob = -0.140378983689E+02 vsigmaaa = -0.173658527748E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173658527748E-06 v2rhoa2 = -0.350892583997E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.350892583997E-02 v2rhoasigmaaa = 0.947616778029E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.947616778029E-10 v2sigmaaa2 = 0.810061005198E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.810061005198E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.321117679152E+00 vrhoa = -0.766769287958E+00 vrhob = -0.766769287958E+00 vsigmaaa = -0.197121936150E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.197121936150E-01 v2rhoa2 = -0.117527513839E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.117527513839E+01 v2rhoasigmaaa = 0.669398749951E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.669398749951E-01 v2sigmaaa2 = 0.118909249839E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.118909249839E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980161E+07 vrhoa = -0.466042742295E+02 vrhob = -0.466042742295E+02 vsigmaaa = -0.949875983759E-09 vsigmaab = 0.000000000000E+00 vsigmabb = -0.949875983759E-09 v2rhoa2 = -0.293108643068E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643068E-03 v2rhoasigmaaa = 0.238962557561E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.238962557561E-13 v2sigmaaa2 = -0.950758452942E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.950758452942E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.328121581863E+07 vrhoa = -0.433641861522E+02 vrhob = -0.433641861522E+02 vsigmaaa = -0.193138530087E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.193138530087E-08 v2rhoa2 = -0.367394498371E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.367394498371E-03 v2rhoasigmaaa = 0.363725780955E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.363725780955E-13 v2sigmaaa2 = 0.111939986725E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.111939986725E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.161281959179E+00 vrhoa = -0.621017974954E+00 vrhob = -0.621017974954E+00 vsigmaaa = -0.336764293971E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.336764293971E-01 v2rhoa2 = -0.176594570925E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.176594570925E+01 v2rhoasigmaaa = 0.135669995475E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.135669995475E+00 v2sigmaaa2 = 0.575423590814E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.575423590814E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.355858463490E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.499921164542E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494631332487E+01 vrhoa = -0.188301001743E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.501768985932E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.180074077999E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.364530853359E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.419357531760E+01 vrhoa = -0.173053997913E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.749650911390E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.230939937528E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.650972931765E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.258584951104E-01 vrhoa = -0.437338372420E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.727050628737E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.244260746620E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.788626837062E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.739934270280E+03 vrhoa = -0.500194130392E+01 vrhob = -0.497593413511E+01 vsigmaaa = -0.661655297347E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.665149614704E-05 v2rhoa2 = -0.259426653786E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.260706018375E-01 v2rhoasigmaaa = 0.352029178373E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.346740334540E-07 v2sigmaaa2 = 0.454242196579E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.463780470889E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.277508827319E+03 vrhoa = -0.388082848748E+01 vrhob = -0.383766691652E+01 vsigmaaa = -0.167197684376E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.167896719939E-04 v2rhoa2 = -0.416220420890E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.417483248081E-01 v2rhoasigmaaa = 0.152615808168E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.140494224330E-06 v2sigmaaa2 = 0.756528151156E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.779608939054E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.119728770337E+00 vrhoa = -0.585486559894E+00 vrhob = -0.517319511766E+00 vsigmaaa = -0.371067307505E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.333018097938E-01 v2rhoa2 = -0.192471177532E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.140195266234E+01 v2rhoasigmaaa = 0.137625860400E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.669107971583E-01 v2sigmaaa2 = 0.789606978716E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.865209183894E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.416606610942E-01 vrhoa = -0.522604353726E+00 vrhob = -0.361889021397E+00 vsigmaaa = -0.112405560440E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.243425146968E+00 v2rhoa2 = -0.243569484671E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.496966001653E+01 v2rhoasigmaaa = 0.144354391474E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.348226944932E+01 v2sigmaaa2 = 0.340954163757E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.225642197599E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.343023093496E+03 vrhoa = -0.451226856998E+01 vrhob = -0.447953235217E+01 vsigmaaa = -0.206793144210E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.210943591227E-04 v2rhoa2 = -0.324555796871E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.330212301202E-01 v2rhoasigmaaa = 0.404623162590E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.425668722158E-06 v2sigmaaa2 = 0.250270264720E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.247774253789E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.260126309305E+03 vrhoa = -0.416275280459E+01 vrhob = -0.416341719698E+01 vsigmaaa = -0.262307773024E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.262628334268E-04 v2rhoa2 = -0.390699445174E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.390404185225E-01 v2rhoasigmaaa = 0.663687547341E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.665093145052E-06 v2sigmaaa2 = 0.319199539502E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.321940769142E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112397017484E+00 vrhoa = -0.570266857493E+00 vrhob = -0.526312948559E+00 vsigmaaa = -0.414136182087E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.416437885637E-01 v2rhoa2 = -0.203144459871E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.204737952263E+01 v2rhoasigmaaa = 0.167763747962E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.784829537759E-01 v2sigmaaa2 = 0.109645337051E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.127705596537E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.253628097987E-01 vrhoa = -0.431923798174E+00 vrhob = -0.330648852409E+00 vsigmaaa = -0.173983322535E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.245517135909E+00 v2rhoa2 = -0.371564332659E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.481847641292E+01 v2rhoasigmaaa = 0.280241415366E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.937099956078E+00 v2sigmaaa2 = 0.794526228298E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.277983550893E+02 libxc-2.0.2/testsuite/df_repo/lda_c_pz.data0000644000100100017530000004705312167202400015605 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.275576598637E+00 vrhoa = -0.898549308454E-01 vrhob = -0.898549308454E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.164699121751E-01 v2rhoab = -0.219008166659E-01 v2rhob2 = 0.164699121751E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.275576598637E+00 vrhoa = -0.898549308454E-01 vrhob = -0.898549308454E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.164699121751E-01 v2rhoab = -0.219008166659E-01 v2rhob2 = 0.164699121751E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.239860597689E+00 vrhoa = -0.887018679444E-01 vrhob = -0.887018679444E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.183759264066E-01 v2rhoab = -0.245040566492E-01 v2rhob2 = 0.183759264066E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.101115878931E-01 vrhoa = -0.645883881441E-01 vrhob = -0.645883881441E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.220271586641E+00 v2rhoab = -0.302589888112E+00 v2rhob2 = 0.220271586641E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.534484419511E+03 vrhoa = -0.158618496504E+00 vrhob = -0.158618496504E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.310826615168E-04 v2rhoab = -0.367568997987E-04 v2rhob2 = 0.310826615168E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.534484419511E+03 vrhoa = -0.158618496504E+00 vrhob = -0.158618496504E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.310826615168E-04 v2rhoab = -0.367568997987E-04 v2rhob2 = 0.310826615168E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.471272856619E+03 vrhoa = -0.157415820108E+00 vrhob = -0.157415820108E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.346518058416E-04 v2rhoab = -0.410319530618E-04 v2rhob2 = 0.346518058416E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.340180801304E-01 vrhoa = -0.731839837331E-01 vrhob = -0.731839837331E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.844874748431E-01 v2rhoab = -0.117027949768E+00 v2rhob2 = 0.844874748431E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.194053922825E+05 vrhoa = -0.193356581751E+00 vrhob = -0.193356581751E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.133301546780E-05 v2rhoab = -0.152755392377E-05 v2rhob2 = 0.133301546780E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.170923965495E+05 vrhoa = -0.192117951697E+00 vrhob = -0.192117951697E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.149198951158E-05 v2rhoab = -0.171131903398E-05 v2rhob2 = 0.149198951158E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.183776320888E-01 vrhoa = -0.686130203036E-01 vrhob = -0.686130203036E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.136277830478E+00 v2rhoab = -0.190627548224E+00 v2rhob2 = 0.136277830478E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.150623736304E+00 vrhoa = -0.475749572683E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.134925763779E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.150623736304E+00 vrhoa = -0.475749572683E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.134925763779E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.127013319259E+00 vrhoa = -0.468485924747E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.156717879356E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.153351792183E-02 vrhoa = -0.300428464030E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.653711881171E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.191466615417E+02 vrhoa = -0.126718515579E+00 vrhob = -0.127893872437E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.519837169783E-03 v2rhoab = -0.648951795770E-03 v2rhob2 = 0.533005724246E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.847966726388E+01 vrhoa = -0.118689256817E+00 vrhob = -0.121016447321E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.100782705799E-02 v2rhoab = -0.129204915717E-02 v2rhob2 = 0.106274642401E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.131923893912E-01 vrhoa = -0.594644299138E-01 vrhob = -0.742843103640E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.127234753062E+00 v2rhoab = -0.241546731589E+00 v2rhob2 = 0.244260283475E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.544482721650E-02 vrhoa = -0.454638876967E-01 vrhob = -0.841880179853E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.109439665854E+00 v2rhoab = -0.444292481861E+00 v2rhob2 = 0.783241629952E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.111449390609E+02 vrhoa = -0.121416128339E+00 vrhob = -0.123267881151E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.808656486686E-03 v2rhoab = -0.102614314649E-02 v2rhob2 = 0.842702808700E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.884035822245E+01 vrhoa = -0.120224414500E+00 vrhob = -0.120224414500E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.100004983178E-02 v2rhoab = -0.124763782935E-02 v2rhob2 = 0.100004983178E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.129473179843E-01 vrhoa = -0.620700119522E-01 vrhob = -0.706816901297E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.150018424149E+00 v2rhoab = -0.247369456267E+00 v2rhob2 = 0.219063831018E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.358997585489E-02 vrhoa = -0.468661877874E-01 vrhob = -0.731782746282E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.218577885080E+00 v2rhoab = -0.646538277526E+00 v2rhob2 = 0.867717298846E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-2.0.2/testsuite/df_repo/lda_c_vwn_rpa.data0000644000100100017530000004705312167202400016630 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.349971804373E+00 vrhoa = -0.112182056089E+00 vrhob = -0.112182056089E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.125073604380E-01 v2rhoab = -0.180852441120E-01 v2rhob2 = 0.125073604380E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.349971804373E+00 vrhoa = -0.112182056089E+00 vrhob = -0.112182056089E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.125073604380E-01 v2rhoab = -0.180852441120E-01 v2rhob2 = 0.125073604380E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.305331202145E+00 vrhoa = -0.110996751347E+00 vrhob = -0.110996751347E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.139658271595E-01 v2rhoab = -0.202709357125E-01 v2rhob2 = 0.139658271595E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.135062242445E-01 vrhoa = -0.851221079723E-01 vrhob = -0.851221079723E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.161243063381E+00 v2rhoab = -0.260529910537E+00 v2rhob2 = 0.161243063381E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.616414180105E+03 vrhoa = -0.181382595551E+00 vrhob = -0.181382595551E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.221260868588E-04 v2rhoab = -0.277997242116E-04 v2rhob2 = 0.221260868588E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.616414180105E+03 vrhoa = -0.181382595551E+00 vrhob = -0.181382595551E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.221260868588E-04 v2rhoab = -0.277997242116E-04 v2rhob2 = 0.221260868588E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.544096954988E+03 vrhoa = -0.180180028059E+00 vrhob = -0.180180028059E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.246887796092E-04 v2rhoab = -0.310684502489E-04 v2rhob2 = 0.246887796092E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.447303809292E-01 vrhoa = -0.947616225987E-01 vrhob = -0.947616225987E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.641645280793E-01 v2rhoab = -0.989737282427E-01 v2rhob2 = 0.641645280793E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.218176486145E+05 vrhoa = -0.216110716113E+00 vrhob = -0.216110716113E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.928781952796E-06 v2rhoab = -0.112325680418E-05 v2rhob2 = 0.928781952796E-06 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.192316008832E+05 vrhoa = -0.214872492244E+00 vrhob = -0.214872492244E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.104021134253E-05 v2rhoab = -0.125946873167E-05 v2rhob2 = 0.104021134253E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.243778573127E-01 vrhoa = -0.898249491466E-01 vrhob = -0.898249491466E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.102674048027E+00 v2rhoab = -0.161991045812E+00 v2rhob2 = 0.102674048027E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.226572455226E+00 vrhoa = -0.696300107524E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.141835441525E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.226572455226E+00 vrhoa = -0.696300107524E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.141835441525E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.191943741044E+00 vrhoa = -0.688654324023E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.165186470178E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.263502530841E-02 vrhoa = -0.499022442746E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.795426744938E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.228426570385E+02 vrhoa = -0.149597421494E+00 vrhob = -0.150490334370E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.379966004438E-03 v2rhoab = -0.507893349810E-03 v2rhob2 = 0.390097953941E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.102211380123E+02 vrhoa = -0.141671472141E+00 vrhob = -0.143455382380E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.741686147163E-03 v2rhoab = -0.102100217702E-02 v2rhob2 = 0.784353256853E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.176275882873E-01 vrhoa = -0.816985545468E-01 vrhob = -0.936725006686E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.900615404426E-01 v2rhoab = -0.208635792884E+00 v2rhob2 = 0.184171240319E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.756937583935E-02 vrhoa = -0.681479546460E-01 vrhob = -0.999798510193E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.755043006977E-01 v2rhoab = -0.411777663200E+00 v2rhob2 = 0.674042059170E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.133861697298E+02 vrhoa = -0.144355807714E+00 vrhob = -0.145770933057E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.593780503248E-03 v2rhoab = -0.808216427806E-03 v2rhob2 = 0.620144399044E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.106498319979E+02 vrhoa = -0.142938186954E+00 vrhob = -0.142938186954E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.736748088158E-03 v2rhoab = -0.985412092064E-03 v2rhob2 = 0.736748088158E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.172614567022E-01 vrhoa = -0.837402607886E-01 vrhob = -0.906950168735E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.107869454021E+00 v2rhoab = -0.213289389793E+00 v2rhob2 = 0.163291946501E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.495307468553E-02 vrhoa = -0.683765949187E-01 vrhob = -0.896782469545E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.146529818145E+00 v2rhoab = -0.568495409612E+00 v2rhob2 = 0.684785645919E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-2.0.2/testsuite/df_repo/gga_x_pbe.data0000644000100100017530000004705312167202400015745 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.165665974842E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.165665974842E-02 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.129934097915E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.129934097915E-02 v2sigmaaa2 = 0.361615443758E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.361615443758E-05 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378154942017E+01 vrhoa = -0.147855914532E+01 vrhob = -0.147855914532E+01 vsigmaaa = -0.165052935245E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.165052935245E-02 v2rhoa2 = -0.293340073168E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293340073168E+00 v2rhoasigmaaa = 0.128494322308E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.128494322308E-02 v2sigmaaa2 = 0.359610088925E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.359610088925E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.332917118617E+01 vrhoa = -0.136704102604E+01 vrhob = -0.136704102604E+01 vsigmaaa = -0.175922831660E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.175922831660E-02 v2rhoa2 = -0.383048644703E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.383048644703E+00 v2rhoasigmaaa = 0.123846484420E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.123846484420E-02 v2sigmaaa2 = 0.508271342885E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.508271342885E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.847500738867E-01 vrhoa = -0.498335317577E+00 vrhob = -0.498335317577E+00 vsigmaaa = -0.545109539268E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.545109539268E-01 v2rhoa2 = -0.229469146464E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.229469146464E+01 v2rhoasigmaaa = 0.154401191219E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.154401191219E+00 v2sigmaaa2 = 0.254715375324E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.254715375324E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475322E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = -0.153509482897E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.153509482897E-06 v2rhoa2 = -0.279488666208E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666208E-02 v2rhoasigmaaa = 0.113710728070E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.113710728070E-09 v2sigmaaa2 = 0.287708461721E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.287708461721E-17 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494501724E+05 vrhoa = -0.150923869969E+02 vrhob = -0.150923869969E+02 vsigmaaa = -0.153509458156E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.153509458156E-06 v2rhoa2 = -0.279488792967E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488792967E-02 v2rhoasigmaaa = 0.113710673089E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.113710673089E-09 v2sigmaaa2 = 0.287708392165E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.287708392165E-17 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.360960910073E+05 vrhoa = -0.140305340798E+02 vrhob = -0.140305340798E+02 vsigmaaa = -0.163703325386E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.163703325386E-06 v2rhoa2 = -0.361179088671E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.361179088671E-02 v2rhoasigmaaa = 0.111691289742E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.111691289742E-09 v2sigmaaa2 = 0.400996995891E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.400996995891E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.319679717401E+00 vrhoa = -0.766494428708E+00 vrhob = -0.766494428708E+00 vsigmaaa = -0.185240091115E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.185240091115E-01 v2rhoa2 = -0.120781973536E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.120781973536E+01 v2rhoasigmaaa = 0.783950736036E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.783950736036E-01 v2sigmaaa2 = 0.578030314073E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.578030314073E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980175E+07 vrhoa = -0.466042742277E+02 vrhob = -0.466042742277E+02 vsigmaaa = -0.168835611841E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.168835611841E-08 v2rhoa2 = -0.293108643147E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643147E-03 v2rhoasigmaaa = 0.424743677402E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.424743677402E-13 v2sigmaaa2 = 0.382771132308E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.382771132308E-23 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.326657718168E+07 vrhoa = -0.433502031071E+02 vrhob = -0.433502031071E+02 vsigmaaa = -0.181368847096E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.181368847096E-08 v2rhoa2 = -0.377435398713E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.377435398713E-03 v2rhoasigmaaa = 0.425352935840E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.425352935840E-13 v2sigmaaa2 = 0.541929951945E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.541929951945E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.160448304498E+00 vrhoa = -0.616293740752E+00 vrhob = -0.616293740752E+00 vsigmaaa = -0.340347075448E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.340347075448E-01 v2rhoa2 = -0.188013619179E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.188013619179E+01 v2rhoasigmaaa = 0.179505894965E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.179505894965E+00 v2sigmaaa2 = 0.432509198788E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.432509198788E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.632520331341E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.201266029008E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494699173727E+01 vrhoa = -0.188293152324E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.631836581688E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179948990030E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.200939766657E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.417440506676E+01 vrhoa = -0.172954529118E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.707320404038E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.237820356120E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.323948969032E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.258503716227E-01 vrhoa = -0.433574571158E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.743604018862E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.182332674956E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.934224897782E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.736865469611E+03 vrhoa = -0.493897932478E+01 vrhob = -0.491161504563E+01 vsigmaaa = -0.685185279408E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.689688466662E-05 v2rhoa2 = -0.273332629968E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.273922219983E-01 v2rhoasigmaaa = 0.455358003173E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.445075229580E-07 v2sigmaaa2 = 0.413408272915E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.427862514991E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.276589791995E+03 vrhoa = -0.382556082420E+01 vrhob = -0.378108116179E+01 vsigmaaa = -0.174145337536E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.175120610339E-04 v2rhoa2 = -0.429564214817E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.424802511645E-01 v2rhoasigmaaa = 0.185237729809E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.161839553501E-06 v2sigmaaa2 = 0.740514207206E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.786563034093E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.119421209325E+00 vrhoa = -0.578832621965E+00 vrhob = -0.517389121001E+00 vsigmaaa = -0.382340404759E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.332973674309E-01 v2rhoa2 = -0.204167554105E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.722156009564E+00 v2rhoasigmaaa = 0.181184032538E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.177031055838E+00 v2sigmaaa2 = 0.685619910117E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.104342795817E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.415413960050E-01 vrhoa = -0.523382772310E+00 vrhob = -0.357399049244E+00 vsigmaaa = -0.975929514687E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.251904684435E+00 v2rhoa2 = -0.245525965200E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.524279284728E+01 v2rhoasigmaaa = 0.155938982496E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.452016269281E+01 v2sigmaaa2 = 0.776664232752E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.203904030316E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.342262372442E+03 vrhoa = -0.451953851009E+01 vrhob = -0.448651692914E+01 vsigmaaa = -0.177274055848E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.181825088154E-04 v2rhoa2 = -0.327443513253E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.333030095027E-01 v2rhoasigmaaa = 0.445584305337E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.464801667902E-06 v2sigmaaa2 = 0.462724606680E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.500476145449E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.259316875633E+03 vrhoa = -0.416761407365E+01 vrhob = -0.416832346828E+01 vsigmaaa = -0.234431309174E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.234541298631E-04 v2rhoa2 = -0.394086605352E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.393741681091E-01 v2rhoasigmaaa = 0.708870190119E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.709919266338E-06 v2sigmaaa2 = 0.109950768377E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.110028156783E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112021068338E+00 vrhoa = -0.563849973546E+00 vrhob = -0.518540640509E+00 vsigmaaa = -0.426508442574E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.433850716387E-01 v2rhoa2 = -0.215582132758E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.193599570809E+01 v2rhoasigmaaa = 0.221089275399E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.555875642118E-01 v2sigmaaa2 = 0.948033727977E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.140057158296E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.252665336863E-01 vrhoa = -0.430778167566E+00 vrhob = -0.326346959743E+00 vsigmaaa = -0.168954851377E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.254284088546E+00 v2rhoa2 = -0.388578815717E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.420071526691E+01 v2rhoasigmaaa = 0.349932953984E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.344308375753E+00 v2sigmaaa2 = 0.467162912424E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.317975451941E+02 libxc-2.0.2/testsuite/df_repo/gga_c_lyp.data0000644000100100017530000004705412167202400015757 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.179175399535E+00 vrhoa = -0.567254370239E-01 vrhob = -0.567254370239E-01 vsigmaaa = 0.603063052247E-04 vsigmaab = 0.562668577012E-04 vsigmabb = 0.603063052247E-04 v2rhoa2 = 0.133393844920E-01 v2rhoab = -0.152396936370E-01 v2rhob2 = 0.133393844920E-01 v2rhoasigmaaa = -0.139567528486E-03 v2rhoasigmaab = -0.291609267169E-04 v2rhoasigmabb = 0.811155700026E-04 v2rhobsigmaaa = 0.811155700026E-04 v2rhobsigmaab = -0.291609267169E-04 v2rhobsigmabb = -0.139567528486E-03 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.178874704439E+00 vrhoa = -0.568743789287E-01 vrhob = -0.568743789287E-01 vsigmaaa = 0.603063052247E-04 vsigmaab = 0.562668577012E-04 vsigmabb = 0.603063052247E-04 v2rhoa2 = 0.138019299001E-01 v2rhoab = -0.154679607816E-01 v2rhob2 = 0.138019299001E-01 v2rhoasigmaaa = -0.139567528486E-03 v2rhoasigmaab = -0.291609267169E-04 v2rhoasigmabb = 0.811155700026E-04 v2rhobsigmaaa = 0.811155700026E-04 v2rhobsigmaab = -0.291609267169E-04 v2rhobsigmabb = -0.139567528486E-03 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.148704448499E+00 vrhoa = -0.607218516385E-01 vrhob = -0.607218516385E-01 vsigmaaa = 0.741080708899E-04 vsigmaab = 0.701383136250E-04 vsigmabb = 0.741080708899E-04 v2rhoa2 = 0.303235212020E-01 v2rhoab = -0.246964871909E-01 v2rhob2 = 0.303235212020E-01 v2rhoasigmaaa = -0.192341863313E-03 v2rhoasigmaab = -0.411266458866E-04 v2rhoasigmabb = 0.111052541885E-03 v2rhobsigmaaa = 0.111052541885E-03 v2rhobsigmaab = -0.411266458866E-04 v2rhobsigmabb = -0.192341863313E-03 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.465024100803E-02 vrhoa = -0.610987646298E-01 vrhob = -0.610987646298E-01 vsigmaaa = 0.694062751783E-02 vsigmaab = 0.876388739167E-02 vsigmabb = 0.694062751783E-02 v2rhoa2 = 0.939780887292E+00 v2rhoab = -0.498868805878E+00 v2rhob2 = 0.939780887292E+00 v2rhoasigmaaa = -0.228361811495E+00 v2rhoasigmaab = -0.807965355076E-01 v2rhoasigmabb = 0.107205512562E+00 v2rhobsigmaaa = 0.107205512562E+00 v2rhobsigmaab = -0.807965355076E-01 v2rhobsigmabb = -0.228361811495E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.237638430952E+03 vrhoa = -0.665993271139E-01 vrhob = -0.665993271139E-01 vsigmaaa = 0.540555769454E-09 vsigmaab = 0.260773591409E-09 vsigmabb = 0.540555769454E-09 v2rhoa2 = 0.144305866044E-04 v2rhoab = -0.146537621392E-04 v2rhob2 = 0.144305866044E-04 v2rhoasigmaaa = -0.158850198364E-11 v2rhoasigmaab = -0.124882367057E-12 v2rhoasigmabb = 0.108678004324E-11 v2rhobsigmaaa = 0.108678004324E-11 v2rhobsigmaab = -0.124882367057E-12 v2rhobsigmabb = -0.158850198364E-11 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.237638419413E+03 vrhoa = -0.665993325023E-01 vrhob = -0.665993325023E-01 vsigmaaa = 0.540555769454E-09 vsigmaab = 0.260773591409E-09 vsigmabb = 0.540555769454E-09 v2rhoa2 = 0.144306117017E-04 v2rhoab = -0.146537792037E-04 v2rhob2 = 0.144306117017E-04 v2rhoasigmaaa = -0.158850198364E-11 v2rhoasigmaab = -0.124882367057E-12 v2rhoasigmabb = 0.108678004324E-11 v2rhobsigmaaa = 0.108678004324E-11 v2rhobsigmaab = -0.124882367057E-12 v2rhobsigmabb = -0.158850198364E-11 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.204955819468E+03 vrhoa = -0.697313972428E-01 vrhob = -0.697313972428E-01 vsigmaaa = 0.658117255270E-09 vsigmaab = 0.319515846955E-09 vsigmabb = 0.658117255270E-09 v2rhoa2 = 0.328352356048E-04 v2rhoab = -0.277614126197E-04 v2rhob2 = 0.328352356048E-04 v2rhoasigmaaa = -0.217196289305E-11 v2rhoasigmaab = -0.172301824814E-12 v2rhoasigmabb = 0.148472344173E-11 v2rhobsigmaaa = 0.148472344173E-11 v2rhobsigmaab = -0.172301824814E-12 v2rhobsigmabb = -0.217196289305E-11 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.216471443930E-01 vrhoa = -0.526995644881E-01 vrhob = -0.526995644881E-01 vsigmaaa = 0.127229458316E-02 vsigmaab = 0.145290124256E-02 vsigmabb = 0.127229458316E-02 v2rhoa2 = 0.134806861660E+00 v2rhoab = -0.118221268828E+00 v2rhob2 = 0.134806861660E+00 v2rhoasigmaaa = -0.160681338920E-01 v2rhoasigmaab = -0.472571671370E-02 v2rhoasigmabb = 0.827564425842E-02 v2rhobsigmaaa = 0.827564425842E-02 v2rhobsigmaab = -0.472571671370E-02 v2rhobsigmabb = -0.160681338920E-01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.712575807209E+04 vrhoa = -0.674210020682E-01 vrhob = -0.674210020682E-01 vsigmaaa = 0.190814948140E-11 vsigmaab = 0.816481365419E-12 vsigmabb = 0.190814948140E-11 v2rhoa2 = 0.495469678644E-06 v2rhoab = -0.497965254694E-06 v2rhob2 = 0.495469678644E-06 v2rhoasigmaaa = -0.196249114596E-15 v2rhoasigmaab = -0.130135394800E-16 v2rhoasigmabb = 0.136188177073E-15 v2rhobsigmaaa = 0.136188177073E-15 v2rhobsigmaab = -0.130135394800E-16 v2rhobsigmabb = -0.196249114596E-15 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.615255831041E+04 vrhoa = -0.703265205307E-01 vrhob = -0.703265205307E-01 vsigmaaa = 0.233162530668E-11 vsigmaab = 0.100028081622E-11 vsigmabb = 0.233162530668E-11 v2rhoa2 = 0.110943737062E-05 v2rhoab = -0.946187279564E-06 v2rhob2 = 0.110943737062E-05 v2rhoasigmaaa = -0.270252437366E-15 v2rhoasigmaab = -0.179871585341E-16 v2rhoasigmabb = 0.187490309515E-15 v2rhobsigmaaa = 0.187490309515E-15 v2rhobsigmaab = -0.179871585341E-16 v2rhobsigmabb = -0.270252437366E-15 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.106605459023E-01 vrhoa = -0.547299644084E-01 vrhob = -0.547299644084E-01 vsigmaaa = 0.303386607339E-02 vsigmaab = 0.365209975632E-02 vsigmabb = 0.303386607339E-02 v2rhoa2 = 0.346499910453E+00 v2rhoab = -0.239377906462E+00 v2rhob2 = 0.346499910453E+00 v2rhoasigmaaa = -0.624221561613E-01 v2rhoasigmaab = -0.201987433700E-01 v2rhoasigmabb = 0.307385926277E-01 v2rhobsigmaaa = 0.307385926277E-01 v2rhobsigmaab = -0.201987433700E-01 v2rhobsigmabb = -0.624221561613E-01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = 0.000000000000E+00 vrhoa = 0.000000000000E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.000000000000E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.903966286601E+01 vrhoa = -0.759264713358E-01 vrhob = -0.784370481382E-01 vsigmaaa = 0.907992031805E-07 vsigmaab = 0.581118313258E-07 vsigmabb = 0.100370432217E-06 v2rhoa2 = 0.141362773226E-02 v2rhoab = -0.105147646057E-02 v2rhob2 = 0.150485268125E-02 v2rhoasigmaaa = -0.565167905921E-08 v2rhoasigmaab = -0.515378386013E-09 v2rhoasigmabb = 0.376492504615E-08 v2rhobsigmaaa = 0.384361243685E-08 v2rhobsigmaab = -0.747058939790E-09 v2rhobsigmabb = -0.588190678666E-08 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.402158795173E+01 vrhoa = -0.762734644914E-01 vrhob = -0.830226435821E-01 vsigmaaa = 0.301052145436E-06 vsigmaab = 0.220298633297E-06 vsigmabb = 0.369624286402E-06 v2rhoa2 = 0.331769729999E-02 v2rhoab = -0.248438749270E-02 v2rhob2 = 0.384280348438E-02 v2rhoasigmaaa = -0.398359773843E-07 v2rhoasigmaab = -0.335415277613E-08 v2rhoasigmabb = 0.263970784129E-07 v2rhobsigmaaa = 0.275886078235E-07 v2rhobsigmaab = -0.685474898360E-08 v2rhobsigmabb = -0.433118929134E-07 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.535812609335E-02 vrhoa = -0.428946532738E-01 vrhob = -0.100396349615E+00 vsigmaaa = 0.178546727213E-02 vsigmaab = 0.678262565697E-02 vsigmabb = 0.827650024238E-02 v2rhoa2 = 0.309477814856E+00 v2rhoab = -0.329371433841E+00 v2rhob2 = 0.162055387526E+01 v2rhoasigmaaa = -0.781343180939E-01 v2rhoasigmaab = -0.432850540037E-02 v2rhoasigmabb = 0.363514849034E-01 v2rhobsigmaaa = 0.732832606483E-01 v2rhobsigmaab = -0.108581862510E+00 v2rhobsigmabb = -0.179156926286E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.303154148293E-02 vrhoa = -0.244020499979E-01 vrhob = -0.783890652209E-01 vsigmaaa = -0.352365411226E-02 vsigmaab = 0.373879285446E-01 vsigmabb = 0.434388664083E-01 v2rhoa2 = 0.202330890903E+00 v2rhoab = -0.536912334084E+00 v2rhob2 = 0.182166278214E+01 v2rhoasigmaaa = -0.992049673308E-01 v2rhoasigmaab = -0.485780496011E-01 v2rhoasigmabb = -0.158164241941E+00 v2rhobsigmaaa = 0.340893479361E+00 v2rhobsigmaab = -0.162192597781E+01 v2rhobsigmabb = -0.154746697775E+01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.608750998131E+01 vrhoa = -0.643435848234E-01 vrhob = -0.656377677365E-01 vsigmaaa = 0.202448437183E-06 vsigmaab = 0.140789565804E-06 vsigmabb = 0.237924154032E-06 v2rhoa2 = 0.644965086508E-03 v2rhoab = -0.630065421347E-03 v2rhob2 = 0.684494690431E-03 v2rhoasigmaaa = -0.207590458741E-07 v2rhoasigmaab = -0.182473154038E-08 v2rhoasigmabb = 0.137746587331E-07 v2rhobsigmaaa = 0.142543841876E-07 v2rhobsigmaab = -0.323521094196E-08 v2rhobsigmabb = -0.221599858116E-07 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.485826625474E+01 vrhoa = -0.653859880589E-01 vrhob = -0.653239498026E-01 vsigmaaa = 0.314305582522E-06 vsigmaab = 0.205017935750E-06 vsigmabb = 0.314305582522E-06 v2rhoa2 = 0.932011907377E-03 v2rhoab = -0.845990806989E-03 v2rhob2 = 0.927946564209E-03 v2rhoasigmaaa = -0.375898792310E-07 v2rhoasigmaab = -0.455264241776E-08 v2rhoasigmabb = 0.244483769850E-07 v2rhobsigmaaa = 0.244483769850E-07 v2rhobsigmaab = -0.455264241776E-08 v2rhobsigmabb = -0.375898792310E-07 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.634688010938E-02 vrhoa = -0.486068357646E-01 vrhob = -0.739949355207E-01 vsigmaaa = 0.305337986175E-02 vsigmaab = 0.641200968640E-02 vsigmabb = 0.698202739086E-02 v2rhoa2 = 0.433585531118E+00 v2rhoab = -0.365108886112E+00 v2rhob2 = 0.100038106732E+01 v2rhoasigmaaa = -0.102735565156E+00 v2rhoasigmaab = -0.181538750084E-01 v2rhoasigmabb = 0.501849138748E-01 v2rhobsigmaaa = 0.732361795124E-01 v2rhobsigmaab = -0.824126803195E-01 v2rhobsigmabb = -0.165270268130E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.172301075975E-02 vrhoa = -0.294822900234E-01 vrhob = -0.766946918598E-01 vsigmaaa = 0.127140367254E-02 vsigmaab = 0.519446045760E-01 vsigmabb = 0.608118658277E-01 v2rhoa2 = 0.427000673980E+00 v2rhoab = -0.671140471911E+00 v2rhob2 = 0.300158916489E+01 v2rhoasigmaaa = -0.631566175836E+00 v2rhoasigmaab = -0.540623931547E-01 v2rhoasigmabb = -0.252818541902E-02 v2rhobsigmaaa = 0.988123041938E+00 v2rhobsigmaab = -0.292607572225E+01 v2rhobsigmabb = -0.333300175870E+01 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-2.0.2/testsuite/df_repo/gga_xc_b97.data0000644000100100017530000004671512167202400015747 00000000000000 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.321430689469E+01 vrhoa = -0.124990362109E+01 vrhob = -0.124990362109E+01 vsigmaaa = -0.870701549744E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.870701549744E-02 v2rhoa2 = -0.220710593157E+00 v2rhoab = -0.172728400525E-01 v2rhob2 = -0.220710593157E+00 v2rhoasigmaaa = 0.788320330617E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.251895880969E-04 v2rhobsigmaaa = -0.251895880969E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.788320330617E-02 v2sigmaaa2 = 0.154011690757E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.808256334986E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.154011690757E-02 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.323995838121E+01 vrhoa = -0.124110321291E+01 vrhob = -0.124110321291E+01 vsigmaaa = -0.651456037645E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.651456037645E-02 v2rhoa2 = -0.228031755427E+00 v2rhoab = -0.171707807877E-01 v2rhob2 = -0.228031755427E+00 v2rhoasigmaaa = 0.301664203956E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.264287147110E-04 v2rhobsigmaaa = -0.264287147110E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.301664203956E-02 v2sigmaaa2 = 0.107094175324E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.797160685607E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.107094175324E-02 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.285716487370E+01 vrhoa = -0.120729800275E+01 vrhob = -0.120729800275E+01 vsigmaaa = -0.753306490942E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.753306490942E-03 v2rhoa2 = -0.297497575701E+00 v2rhoab = -0.156104205574E-01 v2rhob2 = -0.297497575701E+00 v2rhoasigmaaa = 0.991152719927E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.633489362381E-04 v2rhobsigmaaa = -0.633489362381E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.991152719927E-03 v2sigmaaa2 = -0.584317187982E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.914369190666E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.584317187982E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.731797277815E-01 vrhoa = -0.453550856665E+00 vrhob = -0.453550856665E+00 vsigmaaa = -0.358396766141E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.358396766141E-01 v2rhoa2 = -0.245094535837E+01 v2rhoab = -0.316936204566E+00 v2rhob2 = -0.245094535837E+01 v2rhoasigmaaa = 0.484559490595E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.225599528319E-01 v2rhobsigmaaa = -0.225599528319E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.484559490595E+00 v2sigmaaa2 = -0.117659907502E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.305620587231E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.117659907502E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.332835386118E+05 vrhoa = -0.123049859719E+02 vrhob = -0.123049859719E+02 vsigmaaa = -0.215481650006E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.215481650006E-06 v2rhoa2 = -0.223901688884E-02 v2rhoab = -0.263095280890E-04 v2rhob2 = -0.223901688884E-02 v2rhoasigmaaa = 0.178983422702E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.374499143899E-12 v2rhobsigmaaa = -0.374499143899E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.178983422702E-09 v2sigmaaa2 = 0.219264126357E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.113108131940E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.219264126357E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.332835423178E+05 vrhoa = -0.123049844359E+02 vrhob = -0.123049844359E+02 vsigmaaa = -0.215479763498E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.215479763498E-06 v2rhoa2 = -0.223901903070E-02 v2rhoab = -0.263095207843E-04 v2rhob2 = -0.223901903070E-02 v2rhoasigmaaa = 0.178978953277E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.374500008389E-12 v2rhobsigmaaa = -0.374500008389E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.178978953277E-09 v2sigmaaa2 = 0.219260544343E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.113108064009E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.219260544343E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.293237558821E+05 vrhoa = -0.115866066562E+02 vrhob = -0.115866066562E+02 vsigmaaa = -0.973795876085E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.973795876085E-07 v2rhoa2 = -0.289046541209E-02 v2rhoab = -0.237995402019E-04 v2rhob2 = -0.289046541209E-02 v2rhoasigmaaa = 0.865822971230E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.931184800769E-12 v2rhobsigmaaa = -0.931184800769E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.865822971230E-10 v2sigmaaa2 = -0.103836941586E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.131552533112E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.103836941586E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.284097615296E+00 vrhoa = -0.700983991533E+00 vrhob = -0.700983991533E+00 vsigmaaa = -0.563526841179E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.563526841179E-02 v2rhoa2 = -0.846687917786E+00 v2rhoab = -0.802144866266E-01 v2rhob2 = -0.846687917786E+00 v2rhoasigmaaa = 0.376804719959E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.538909275985E-02 v2rhobsigmaaa = -0.538909275985E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.376804719959E-01 v2sigmaaa2 = -0.448405677496E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.159661238808E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.448405677496E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.300975525154E+07 vrhoa = -0.378300157084E+02 vrhob = -0.378300157084E+02 vsigmaaa = -0.151726414388E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.151726414388E-08 v2rhoa2 = -0.236288227431E-03 v2rhoab = -0.106228461403E-05 v2rhob2 = -0.236288227431E-03 v2rhoasigmaaa = 0.411919803939E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.550625910799E-16 v2rhobsigmaaa = -0.550625910799E-16 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.411919803939E-13 v2sigmaaa2 = 0.116188680642E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.598723607257E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.116188680642E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.263425773888E+07 vrhoa = -0.354875450688E+02 vrhob = -0.354875450688E+02 vsigmaaa = -0.111676536955E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.111676536955E-08 v2rhoa2 = -0.303836246875E-03 v2rhoab = -0.966392039643E-06 v2rhob2 = -0.303836246875E-03 v2rhoasigmaaa = 0.331495319063E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.137766402652E-15 v2rhobsigmaaa = -0.137766402652E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.331495319063E-13 v2sigmaaa2 = -0.985234465619E-24 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.715781038233E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.985234465619E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.140649719651E+00 vrhoa = -0.569841941897E+00 vrhob = -0.569841941897E+00 vsigmaaa = -0.163195197392E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.163195197392E-01 v2rhoa2 = -0.173636618314E+01 v2rhoab = -0.113004330110E+00 v2rhob2 = -0.173636618314E+01 v2rhoasigmaaa = 0.263056373110E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.221447008028E-01 v2rhobsigmaaa = -0.221447008028E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.263056373110E+00 v2sigmaaa2 = -0.476397779650E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.984204171236E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.476397779650E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.402839804520E+01 vrhoa = -0.153291509273E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.284931942724E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.145437004913E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.726834100420E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.403768046967E+01 vrhoa = -0.152914574281E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.261516044966E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.147819054254E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.652160013784E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.342590305416E+01 vrhoa = -0.146203256921E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.307160772065E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.189388799711E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.278805716216E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.211896681798E-01 vrhoa = -0.320646347372E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.766505340463E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.449066756869E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.233114593891E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.598383795793E+03 vrhoa = -0.405111231432E+01 vrhob = -0.402217795062E+01 vsigmaaa = -0.519408363171E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.528209092215E-05 v2rhoa2 = -0.290954595434E-01 v2rhoab = -0.380508082465E-03 v2rhob2 = -0.295345106808E-01 v2rhoasigmaaa = 0.857627443410E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.155021847000E-08 v2rhobsigmaaa = -0.160039379800E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.870944943023E-07 v2sigmaaa2 = -0.212433822467E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.162038918346E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.141280901637E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.225313353525E+03 vrhoa = -0.312184678677E+01 vrhob = -0.306823565376E+01 vsigmaaa = -0.137714367604E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.142288336047E-04 v2rhoa2 = -0.493050932822E-01 v2rhoab = -0.961485362078E-03 v2rhob2 = -0.506606337690E-01 v2rhoasigmaaa = 0.447407968434E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.708802700161E-08 v2rhobsigmaaa = -0.802848142784E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.452774526535E-06 v2sigmaaa2 = 0.151474989091E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.285749516887E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.530257026506E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.102854122496E+00 vrhoa = -0.524920278220E+00 vrhob = -0.459928017285E+00 vsigmaaa = -0.197671636236E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.271960701649E-01 v2rhoa2 = -0.205159366344E+01 v2rhoab = -0.428394271613E+00 v2rhob2 = -0.430400048678E+00 v2rhoasigmaaa = 0.320330843920E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.296964622206E-01 v2rhobsigmaaa = -0.180434156695E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.566697954138E-01 v2sigmaaa2 = -0.503937704775E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.500657094681E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.567873412468E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.377028900611E-01 vrhoa = -0.459721095058E+00 vrhob = -0.363471535561E+00 vsigmaaa = -0.858770626506E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.141504900960E+00 v2rhoa2 = -0.106373335597E+01 v2rhoab = -0.394159162322E+00 v2rhob2 = -0.425467000779E+01 v2rhoasigmaaa = -0.461428675616E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.529383304736E-01 v2rhobsigmaaa = -0.338975312799E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.640531222013E+01 v2sigmaaa2 = 0.438209398775E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.119612148192E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.318814224157E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.285421835533E+03 vrhoa = -0.375516560564E+01 vrhob = -0.373252558776E+01 vsigmaaa = -0.129840896754E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.128826913662E-04 v2rhoa2 = -0.232002594596E-01 v2rhoab = -0.724983291844E-03 v2rhob2 = -0.235344906929E-01 v2rhoasigmaaa = -0.110929317299E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.575398453952E-08 v2rhobsigmaaa = -0.571720833008E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.102852538318E-06 v2sigmaaa2 = 0.806407819389E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.448267849597E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.781487001772E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.216284652854E+03 vrhoa = -0.349453071271E+01 vrhob = -0.349461205919E+01 vsigmaaa = -0.132273736704E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.132828425352E-04 v2rhoa2 = -0.280084397563E-01 v2rhoab = -0.852329072583E-03 v2rhob2 = -0.279607453210E-01 v2rhoasigmaaa = 0.737162778491E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.111504551330E-07 v2rhobsigmaaa = -0.110811629133E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.667321885673E-07 v2sigmaaa2 = 0.555271660744E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.103938329669E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.574999449949E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.969805650982E-01 vrhoa = -0.517150345035E+00 vrhob = -0.470746737631E+00 vsigmaaa = -0.224168143525E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.306624174887E-01 v2rhoa2 = -0.212363725480E+01 v2rhoab = -0.232311042708E+00 v2rhob2 = -0.200682550776E+01 v2rhoasigmaaa = 0.383207068086E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.792395686035E-02 v2rhobsigmaaa = -0.325893565531E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.264682090736E+00 v2sigmaaa2 = -0.656812249261E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.158859789537E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.217608483621E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.226000175814E-01 vrhoa = -0.404256618050E+00 vrhob = -0.325995106885E+00 vsigmaaa = -0.298372909564E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.160842228273E+00 v2rhoa2 = -0.318127613064E+01 v2rhoab = -0.713328558287E+00 v2rhob2 = -0.194399923084E+01 v2rhoasigmaaa = 0.356388978478E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.249625325380E+00 v2rhobsigmaaa = -0.651103824015E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.656167329362E-01 v2sigmaaa2 = -0.126850474272E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.224888382282E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.144766733026E+02 libxc-2.0.2/testsuite/df_repo/gga_x_b88.data0000644000100100017530000004705412167202400015601 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.207006537839E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.207006537839E-02 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.162358068893E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.162358068893E-02 v2sigmaaa2 = 0.253445241319E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.253445241319E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378289713911E+01 vrhoa = -0.147807268065E+01 vrhob = -0.147807268065E+01 vsigmaaa = -0.203114756676E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.203114756676E-02 v2rhoa2 = -0.293917869186E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293917869186E+00 v2rhoasigmaaa = 0.153738619102E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.153738619102E-02 v2sigmaaa2 = 0.208765215311E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.208765215311E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.334570325134E+01 vrhoa = -0.136817307919E+01 vrhob = -0.136817307919E+01 vsigmaaa = -0.185634599412E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.185634599412E-02 v2rhoa2 = -0.371678164240E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.371678164240E+00 v2rhoasigmaaa = 0.105687034683E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.105687034683E-02 v2sigmaaa2 = 0.926898408248E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.926898408248E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.851611545044E-01 vrhoa = -0.501899165865E+00 vrhob = -0.501899165865E+00 vsigmaaa = -0.543404155466E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.543404155466E-01 v2rhoa2 = -0.253321231850E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.253321231850E+01 v2rhoasigmaaa = 0.239754146866E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.239754146866E+00 v2sigmaaa2 = 0.221360010652E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.221360010652E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475322E+05 vrhoa = -0.150923879747E+02 vrhob = -0.150923879747E+02 vsigmaaa = -0.191816494659E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.191816494659E-06 v2rhoa2 = -0.279488666210E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666210E-02 v2rhoasigmaaa = 0.142086292324E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.142086292324E-09 v2sigmaaa2 = 0.201646090402E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.201646090402E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494508312E+05 vrhoa = -0.150923867529E+02 vrhob = -0.150923867529E+02 vsigmaaa = -0.191816321255E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.191816321255E-06 v2rhoa2 = -0.279488824600E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488824600E-02 v2rhoasigmaaa = 0.142085906983E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.142085906983E-09 v2sigmaaa2 = 0.201644008560E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.201644008560E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.362648637930E+05 vrhoa = -0.140333722784E+02 vrhob = -0.140333722784E+02 vsigmaaa = -0.174646643568E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.174646643568E-06 v2rhoa2 = -0.352244394438E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.352244394438E-02 v2rhoasigmaaa = 0.971067113036E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.971067113036E-10 v2sigmaaa2 = 0.785386351399E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.785386351399E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.321148637763E+00 vrhoa = -0.766539815464E+00 vrhob = -0.766539815464E+00 vsigmaaa = -0.198197408319E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.198197408319E-01 v2rhoa2 = -0.117949870779E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.117949870779E+01 v2rhoasigmaaa = 0.685130252745E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.685130252745E-01 v2sigmaaa2 = 0.115351801846E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.115351801846E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980183E+07 vrhoa = -0.466042742267E+02 vrhob = -0.466042742267E+02 vsigmaaa = -0.210967131116E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.210967131116E-08 v2rhoa2 = -0.293108643192E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643192E-03 v2rhoasigmaaa = 0.530734919752E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.530734919752E-13 v2sigmaaa2 = 0.268272614874E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.268272614874E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.328152696735E+07 vrhoa = -0.433514250199E+02 vrhob = -0.433514250199E+02 vsigmaaa = -0.194182330561E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.194182330561E-08 v2rhoa2 = -0.368694289315E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.368694289315E-03 v2rhoasigmaaa = 0.372175421272E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.372175421272E-13 v2sigmaaa2 = 0.108604300970E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.108604300970E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.161367392847E+00 vrhoa = -0.619947650806E+00 vrhob = -0.619947650806E+00 vsigmaaa = -0.341862053361E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.341862053361E-01 v2rhoa2 = -0.179936512300E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.179936512300E+01 v2rhoasigmaaa = 0.148255198864E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.148255198864E+00 v2sigmaaa2 = 0.547109233247E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.547109233247E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.790360507210E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.141061224494E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494752158228E+01 vrhoa = -0.188273473796E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.785719874797E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.180074584533E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.132207800833E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.419401965265E+01 vrhoa = -0.172996985225E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.753968712720E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.231847776994E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.631038474677E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.259998774808E-01 vrhoa = -0.428541964579E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.782798087404E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.312635380295E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.690680500539E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.740814331850E+03 vrhoa = -0.498247046111E+01 vrhob = -0.495532429311E+01 vsigmaaa = -0.678262141094E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.682517937334E-05 v2rhoa2 = -0.270432929879E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.272490060294E-01 v2rhoasigmaaa = 0.426066228043E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.425046982664E-07 v2sigmaaa2 = 0.424725929436E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.432961117719E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.277987329958E+03 vrhoa = -0.385951846654E+01 vrhob = -0.381309494319E+01 vsigmaaa = -0.172434478018E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173712338362E-04 v2rhoa2 = -0.441426807406E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.447245742260E-01 v2rhoasigmaaa = 0.201415922856E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.195961359539E-06 v2sigmaaa2 = 0.700742719647E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.718678968862E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.120208982576E+00 vrhoa = -0.583637510333E+00 vrhob = -0.501672871724E+00 vsigmaaa = -0.379227871606E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.367802205908E-01 v2rhoa2 = -0.199082326261E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.213690115573E+01 v2rhoasigmaaa = 0.160652968405E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.609908850345E-01 v2sigmaaa2 = 0.741970758035E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.737150455275E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.416730804241E-01 vrhoa = -0.522700471817E+00 vrhob = -0.360524872778E+00 vsigmaaa = -0.111846105258E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.249411314940E+00 v2rhoa2 = -0.245380935846E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.517371957290E+01 v2rhoasigmaaa = 0.156984506289E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.418857803825E+01 v2sigmaaa2 = 0.244026452179E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.211148438264E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.343037899309E+03 vrhoa = -0.451375531283E+01 vrhob = -0.448071957650E+01 vsigmaaa = -0.204625762085E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.209266539812E-04 v2rhoa2 = -0.327661718483E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.333090761894E-01 v2rhoasigmaaa = 0.455875527750E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.472402981076E-06 v2sigmaaa2 = 0.153056541719E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.162083837575E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.260133861611E+03 vrhoa = -0.416254426190E+01 vrhob = -0.416322526434E+01 vsigmaaa = -0.262815715798E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.263113502629E-04 v2rhoa2 = -0.391759770307E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.391492164486E-01 v2rhoasigmaaa = 0.680016391145E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.681990700893E-06 v2sigmaaa2 = 0.297024234619E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.298552512045E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112603177863E+00 vrhoa = -0.568498809942E+00 vrhob = -0.520860206545E+00 vsigmaaa = -0.423139064219E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.436372569148E-01 v2rhoa2 = -0.209994430549E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.229642938280E+01 v2rhoasigmaaa = 0.195292854203E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.150061257405E+00 v2sigmaaa2 = 0.103073123098E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.115652366462E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.253983617946E-01 vrhoa = -0.431645138108E+00 vrhob = -0.325991019475E+00 vsigmaaa = -0.175455092294E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.260075409570E+00 v2rhoa2 = -0.374315005133E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.566470285703E+01 v2rhoasigmaaa = 0.291762144791E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.301407606104E+01 v2sigmaaa2 = 0.765442610536E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.248245711494E+02 libxc-2.0.2/testsuite/df_repo/gga_c_pbe.data0000644000100100017530000004705412167202400015721 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.277343302026E+00 vrhoa = -0.902545684170E-01 vrhob = -0.902545684170E-01 vsigmaaa = 0.828329874208E-03 vsigmaab = 0.165665974842E-02 vsigmabb = 0.828329874208E-03 v2rhoa2 = 0.129726391337E-01 v2rhoab = -0.182703394917E-01 v2rhob2 = 0.129726391337E-01 v2rhoasigmaaa = -0.324835244787E-03 v2rhoasigmaab = -0.649670489575E-03 v2rhoasigmabb = -0.324835244787E-03 v2rhobsigmaaa = -0.324835244787E-03 v2rhobsigmaab = -0.649670489575E-03 v2rhobsigmabb = -0.324835244787E-03 v2sigmaaa2 = -0.649078703127E-05 v2sigmaaaab = -0.129815740625E-04 v2sigmaaabb = -0.649078703127E-05 v2sigmaab2 = -0.259631481251E-04 v2sigmaabbb = -0.129815740625E-04 v2sigmabb2 = -0.649078703127E-05 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.271855691853E+00 vrhoa = -0.923103473041E-01 vrhob = -0.923103473041E-01 vsigmaaa = 0.786385334368E-03 vsigmaab = 0.157277066874E-02 vsigmabb = 0.786385334368E-03 v2rhoa2 = 0.141731701968E-01 v2rhoab = -0.168480493572E-01 v2rhob2 = 0.141731701968E-01 v2rhoasigmaaa = -0.281023204875E-03 v2rhoasigmaab = -0.562046409750E-03 v2rhoasigmabb = -0.281023204875E-03 v2rhobsigmaaa = -0.281023204875E-03 v2rhobsigmaab = -0.562046409750E-03 v2rhobsigmabb = -0.281023204875E-03 v2sigmaaa2 = -0.586202682069E-05 v2sigmaaaab = -0.117240536414E-04 v2sigmaaabb = -0.586202682069E-05 v2sigmaab2 = -0.234481072827E-04 v2sigmaabbb = -0.117240536414E-04 v2sigmabb2 = -0.586202682069E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.156330536080E+00 vrhoa = -0.102948996370E+00 vrhob = -0.102948996370E+00 vsigmaaa = 0.378004824716E-03 vsigmaab = 0.756009649433E-03 vsigmabb = 0.378004824716E-03 v2rhoa2 = 0.767829363534E-02 v2rhoab = -0.200905483619E-01 v2rhob2 = 0.767829363534E-02 v2rhoasigmaaa = 0.267671090070E-04 v2rhoasigmaab = 0.535342180140E-04 v2rhoasigmabb = 0.267671090070E-04 v2rhobsigmaaa = 0.267671090070E-04 v2rhobsigmaab = 0.535342180140E-04 v2rhobsigmabb = 0.267671090070E-04 v2sigmaaa2 = -0.171987026880E-05 v2sigmaaaab = -0.343974053761E-05 v2sigmaaabb = -0.171987026880E-05 v2sigmaab2 = -0.687948107522E-05 v2sigmaabbb = -0.343974053761E-05 v2sigmabb2 = -0.171987026880E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.353114293615E-02 vrhoa = -0.644123523321E-01 vrhob = -0.644123523321E-01 vsigmaaa = 0.830804942063E-02 vsigmaab = 0.166160988413E-01 vsigmabb = 0.830804942063E-02 v2rhoa2 = -0.294409365638E+00 v2rhoab = -0.534985274786E+00 v2rhob2 = -0.294409365638E+00 v2rhoasigmaaa = 0.746427566937E-01 v2rhoasigmaab = 0.149285513387E+00 v2rhoasigmabb = 0.746427566937E-01 v2rhobsigmaaa = 0.746427566937E-01 v2rhobsigmaab = 0.149285513387E+00 v2rhobsigmabb = 0.746427566937E-01 v2sigmaaa2 = -0.283776069209E-01 v2sigmaaaab = -0.567552138418E-01 v2sigmaaabb = -0.283776069209E-01 v2sigmaab2 = -0.113510427684E+00 v2sigmaabbb = -0.567552138418E-01 v2sigmabb2 = -0.283776069209E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.531558156901E+03 vrhoa = -0.157670707589E+00 vrhob = -0.157670707589E+00 vsigmaaa = 0.767547413336E-07 vsigmaab = 0.153509482667E-06 vsigmabb = 0.767547413336E-07 v2rhoa2 = 0.222158431130E-04 v2rhoab = -0.278288704562E-04 v2rhob2 = 0.222158431130E-04 v2rhoasigmaaa = -0.284276819003E-10 v2rhoasigmaab = -0.568553638007E-10 v2rhoasigmabb = -0.284276819003E-10 v2rhobsigmaaa = -0.284276819003E-10 v2rhobsigmaab = -0.568553638007E-10 v2rhobsigmabb = -0.284276819003E-10 v2sigmaaa2 = -0.526353544028E-16 v2sigmaaaab = -0.105270708806E-15 v2sigmaaabb = -0.526353544028E-16 v2sigmaab2 = -0.210541417611E-15 v2sigmaabbb = -0.105270708806E-15 v2sigmabb2 = -0.526353544028E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.531555516738E+03 vrhoa = -0.157671685407E+00 vrhob = -0.157671685407E+00 vsigmaaa = 0.767529308359E-07 vsigmaab = 0.153505861672E-06 vsigmabb = 0.767529308359E-07 v2rhoa2 = 0.222164315920E-04 v2rhoab = -0.278281914345E-04 v2rhob2 = 0.222164315920E-04 v2rhoasigmaaa = -0.284258379026E-10 v2rhoasigmaab = -0.568516758052E-10 v2rhoasigmabb = -0.284258379026E-10 v2rhobsigmaaa = -0.284258379026E-10 v2rhobsigmaab = -0.568516758052E-10 v2rhobsigmabb = -0.284258379026E-10 v2sigmaaa2 = -0.526328718655E-16 v2sigmaaaab = -0.105265743731E-15 v2sigmaaabb = -0.526328718655E-16 v2sigmaab2 = -0.210531487462E-15 v2sigmaabbb = -0.105265743731E-15 v2sigmabb2 = -0.526328718655E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.204845328577E+03 vrhoa = -0.139570172131E+00 vrhob = -0.139570172131E+00 vsigmaaa = 0.609549582413E-08 vsigmaab = 0.121909916483E-07 vsigmabb = 0.609549582413E-08 v2rhoa2 = -0.845856478622E-05 v2rhoab = -0.379435495181E-04 v2rhob2 = -0.845856478622E-05 v2rhoasigmaaa = 0.183107776239E-11 v2rhoasigmaab = 0.366215552479E-11 v2rhoasigmabb = 0.183107776239E-11 v2rhobsigmaaa = 0.183107776239E-11 v2rhobsigmaab = 0.366215552479E-11 v2rhobsigmabb = 0.183107776239E-11 v2sigmaaa2 = -0.402310862302E-18 v2sigmaaaab = -0.804621724604E-18 v2sigmaaabb = -0.402310862302E-18 v2sigmaab2 = -0.160924344921E-17 v2sigmaabbb = -0.804621724604E-18 v2sigmabb2 = -0.402310862302E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.257202574589E-01 vrhoa = -0.866997760784E-01 vrhob = -0.866997760784E-01 vsigmaaa = 0.582853357983E-02 vsigmaab = 0.116570671597E-01 vsigmabb = 0.582853357983E-02 v2rhoa2 = 0.728321951048E-01 v2rhoab = -0.756102345474E-01 v2rhob2 = 0.728321951048E-01 v2rhoasigmaaa = -0.305698872548E-02 v2rhoasigmaab = -0.611397745095E-02 v2rhoasigmabb = -0.305698872548E-02 v2rhobsigmaaa = -0.305698872548E-02 v2rhobsigmaab = -0.611397745095E-02 v2rhobsigmabb = -0.305698872548E-02 v2sigmaaa2 = -0.233980425019E-02 v2sigmaaaab = -0.467960850038E-02 v2sigmaaabb = -0.233980425019E-02 v2sigmaab2 = -0.935921700077E-02 v2sigmaabbb = -0.467960850038E-02 v2sigmabb2 = -0.233980425019E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.192839940466E+05 vrhoa = -0.192144028270E+00 vrhob = -0.192144028270E+00 vsigmaaa = 0.844177976352E-09 vsigmaab = 0.168835595270E-08 vsigmabb = 0.844177976352E-09 v2rhoa2 = 0.930079636518E-06 v2rhoab = -0.112362987226E-05 v2rhob2 = 0.930079636518E-06 v2rhoasigmaaa = -0.106185890697E-13 v2rhoasigmaab = -0.212371781394E-13 v2rhoasigmabb = -0.106185890697E-13 v2rhobsigmaaa = -0.106185890697E-13 v2rhobsigmaab = -0.212371781394E-13 v2rhobsigmabb = -0.106185890697E-13 v2sigmaaa2 = -0.216237891268E-21 v2sigmaaaab = -0.432475782536E-21 v2sigmaaabb = -0.216237891268E-21 v2sigmaab2 = -0.864951565071E-21 v2sigmaabbb = -0.432475782536E-21 v2sigmabb2 = -0.216237891268E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.621606173598E+04 vrhoa = -0.145186193191E+00 vrhob = -0.145186193191E+00 vsigmaaa = 0.239893933515E-10 vsigmaab = 0.479787867030E-10 vsigmabb = 0.239893933515E-10 v2rhoa2 = -0.415550006172E-06 v2rhoab = -0.137798903649E-05 v2rhob2 = -0.415550006172E-06 v2rhoasigmaaa = 0.270195164309E-15 v2rhoasigmaab = 0.540390328617E-15 v2rhoasigmabb = 0.270195164309E-15 v2rhobsigmaaa = 0.270195164309E-15 v2rhobsigmaab = 0.540390328617E-15 v2rhobsigmabb = 0.270195164309E-15 v2sigmaaa2 = -0.210724100250E-24 v2sigmaaaab = -0.421448200501E-24 v2sigmaaabb = -0.210724100250E-24 v2sigmaab2 = -0.842896401002E-24 v2sigmaabbb = -0.421448200501E-24 v2sigmabb2 = -0.210724100250E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.103495051751E-01 vrhoa = -0.808320886304E-01 vrhob = -0.808320886304E-01 vsigmaaa = 0.782485884453E-02 vsigmaab = 0.156497176891E-01 vsigmabb = 0.782485884453E-02 v2rhoa2 = 0.974468235880E-02 v2rhoab = -0.195273591427E+00 v2rhob2 = 0.974468235880E-02 v2rhoasigmaaa = 0.120240976646E-01 v2rhoasigmaab = 0.240481953292E-01 v2rhoasigmabb = 0.120240976646E-01 v2rhobsigmaaa = 0.120240976646E-01 v2rhobsigmaab = 0.240481953292E-01 v2rhobsigmabb = 0.120240976646E-01 v2sigmaaa2 = -0.914758040599E-02 v2sigmaaaab = -0.182951608120E-01 v2sigmaaabb = -0.914758040599E-02 v2sigmaab2 = -0.365903216240E-01 v2sigmaabbb = -0.182951608120E-01 v2sigmabb2 = -0.914758040599E-02 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149930438056E+00 vrhoa = -0.472559970726E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.632520331340E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130590959396E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.735327076770E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.147821297915E+00 vrhoa = -0.480325520180E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.608456906274E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.815520844173E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.681211100497E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.596933203014E-01 vrhoa = -0.494521116430E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.163547485507E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.918226192391E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.752364152605E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.134201626930E-03 vrhoa = -0.113336793038E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.418957314771E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.639691764043E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.192576380057E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.466827360026E+01 vrhoa = -0.911386831086E-01 vrhob = -0.914525751657E-01 vsigmaaa = 0.195526696493E-06 vsigmaab = 0.391053392985E-06 vsigmabb = 0.195526696493E-06 v2rhoa2 = -0.535201657866E-03 v2rhoab = -0.850604423798E-03 v2rhob2 = -0.538228029079E-03 v2rhoasigmaaa = 0.214289755089E-08 v2rhoasigmaab = 0.428579510177E-08 v2rhoasigmabb = 0.214289755089E-08 v2rhobsigmaaa = 0.215378864780E-08 v2rhobsigmaab = 0.430757729559E-08 v2rhobsigmabb = 0.215378864780E-08 v2sigmaaa2 = -0.128838364018E-13 v2sigmaaaab = -0.257676728036E-13 v2sigmaaabb = -0.128838364018E-13 v2sigmaab2 = -0.515353456071E-13 v2sigmaabbb = -0.257676728036E-13 v2sigmabb2 = -0.128838364018E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.184442072405E+01 vrhoa = -0.814334534280E-01 vrhob = -0.820182123795E-01 vsigmaaa = 0.510839298939E-06 vsigmaab = 0.102167859788E-05 vsigmabb = 0.510839298939E-06 v2rhoa2 = -0.124297349784E-02 v2rhoab = -0.183505806584E-02 v2rhob2 = -0.125767116982E-02 v2rhoasigmaaa = 0.134850158624E-07 v2rhoasigmaab = 0.269700317248E-07 v2rhoasigmabb = 0.134850158624E-07 v2rhobsigmaaa = 0.136189478240E-07 v2rhobsigmaab = 0.272378956480E-07 v2rhobsigmabb = 0.136189478240E-07 v2sigmaaa2 = -0.216571369852E-12 v2sigmaaaab = -0.433142739704E-12 v2sigmaaabb = -0.216571369852E-12 v2sigmaab2 = -0.866285479407E-12 v2sigmaabbb = -0.433142739704E-12 v2sigmabb2 = -0.216571369852E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.416748767197E-02 vrhoa = -0.595487649525E-01 vrhob = -0.658275108773E-01 vsigmaaa = 0.500446791291E-02 vsigmaab = 0.100089358258E-01 vsigmabb = 0.500446791291E-02 v2rhoa2 = -0.254320619062E+00 v2rhoab = -0.454911463637E+00 v2rhob2 = -0.296322781759E+00 v2rhoasigmaaa = 0.376458611019E-01 v2rhoasigmaab = 0.752917222037E-01 v2rhoasigmabb = 0.376458611019E-01 v2rhobsigmaaa = 0.432477759464E-01 v2rhobsigmaab = 0.864955518927E-01 v2rhobsigmabb = 0.432477759464E-01 v2sigmaaa2 = -0.873874773980E-02 v2sigmaaaab = -0.174774954796E-01 v2sigmaaabb = -0.873874773980E-02 v2sigmaab2 = -0.349549909592E-01 v2sigmaabbb = -0.174774954796E-01 v2sigmabb2 = -0.873874773980E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.446674124729E-02 vrhoa = -0.576230218023E-01 vrhob = -0.884299955306E-01 vsigmaaa = 0.565507026894E-01 vsigmaab = 0.113101405379E+00 vsigmabb = 0.565507026894E-01 v2rhoa2 = 0.211475716365E+00 v2rhoab = -0.313442480821E+00 v2rhob2 = 0.661715882717E+00 v2rhoasigmaaa = -0.366634765948E+00 v2rhoasigmaab = -0.733269531896E+00 v2rhoasigmabb = -0.366634765948E+00 v2rhobsigmaaa = -0.183738128575E+00 v2rhobsigmaab = -0.367476257149E+00 v2rhobsigmabb = -0.183738128575E+00 v2sigmaaa2 = -0.113703722438E+01 v2sigmaaaab = -0.227407444876E+01 v2sigmaaabb = -0.113703722438E+01 v2sigmaab2 = -0.454814889752E+01 v2sigmaabbb = -0.227407444876E+01 v2sigmabb2 = -0.113703722438E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.853822762402E+01 vrhoa = -0.136330468738E+00 vrhob = -0.137562342876E+00 vsigmaaa = 0.397018264645E-05 vsigmaab = 0.794036529289E-05 vsigmabb = 0.397018264645E-05 v2rhoa2 = 0.505383535819E-03 v2rhoab = -0.719176570320E-03 v2rhob2 = 0.520080723382E-03 v2rhoasigmaaa = 0.220509385365E-09 v2rhoasigmaab = 0.441018770730E-09 v2rhoasigmabb = 0.220509385365E-09 v2rhobsigmaaa = 0.606911398719E-09 v2rhobsigmaab = 0.121382279744E-08 v2rhobsigmabb = 0.606911398719E-09 v2sigmaaa2 = -0.518845125296E-11 v2sigmaaaab = -0.103769025059E-10 v2sigmaaabb = -0.518845125296E-11 v2sigmaab2 = -0.207538050118E-10 v2sigmaabbb = -0.103769025059E-10 v2sigmabb2 = -0.518845125296E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.615277551535E+01 vrhoa = -0.133907518541E+00 vrhob = -0.133907518541E+00 vsigmaaa = 0.414743637478E-05 vsigmaab = 0.829487274956E-05 vsigmabb = 0.414743637478E-05 v2rhoa2 = 0.435534219905E-03 v2rhoab = -0.969294804880E-03 v2rhob2 = 0.435534219905E-03 v2rhoasigmaaa = 0.125079346911E-07 v2rhoasigmaab = 0.250158693823E-07 v2rhoasigmabb = 0.125079346911E-07 v2rhobsigmaaa = 0.125079346911E-07 v2rhobsigmaab = 0.250158693823E-07 v2rhobsigmabb = 0.125079346911E-07 v2sigmaaa2 = -0.710218297869E-11 v2sigmaaaab = -0.142043659574E-10 v2sigmaaabb = -0.710218297869E-11 v2sigmaab2 = -0.284087319147E-10 v2sigmaabbb = -0.142043659574E-10 v2sigmabb2 = -0.710218297869E-11 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.513978017858E-02 vrhoa = -0.677801008926E-01 vrhob = -0.720903652109E-01 vsigmaaa = 0.723862883206E-02 vsigmaab = 0.144772576641E-01 vsigmabb = 0.723862883206E-02 v2rhoa2 = -0.172744794034E+00 v2rhoab = -0.396171978594E+00 v2rhob2 = -0.188314565988E+00 v2rhoasigmaaa = 0.403167927387E-01 v2rhoasigmaab = 0.806335854774E-01 v2rhoasigmabb = 0.403167927387E-01 v2rhobsigmaaa = 0.445643432070E-01 v2rhobsigmaab = 0.891286864140E-01 v2rhobsigmabb = 0.445643432070E-01 v2sigmaaa2 = -0.149411369506E-01 v2sigmaaaab = -0.298822739012E-01 v2sigmaaabb = -0.149411369506E-01 v2sigmaab2 = -0.597645478025E-01 v2sigmaabbb = -0.298822739012E-01 v2sigmabb2 = -0.149411369506E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.203181802597E-02 vrhoa = -0.608626957301E-01 vrhob = -0.779575998152E-01 vsigmaaa = 0.578479124549E-01 vsigmaab = 0.115695824910E+00 vsigmabb = 0.578479124549E-01 v2rhoa2 = 0.152335258351E-01 v2rhoab = -0.720403954936E+00 v2rhob2 = 0.952448412124E-01 v2rhoasigmaaa = 0.224592118966E+00 v2rhoasigmaab = 0.449184237932E+00 v2rhoasigmabb = 0.224592118966E+00 v2rhobsigmaaa = 0.517340140054E+00 v2rhobsigmaab = 0.103468028011E+01 v2rhobsigmabb = 0.517340140054E+00 v2sigmaaa2 = -0.238365551254E+01 v2sigmaaaab = -0.476731102509E+01 v2sigmaaabb = -0.238365551254E+01 v2sigmaab2 = -0.953462205018E+01 v2sigmaabbb = -0.476731102509E+01 v2sigmabb2 = -0.238365551254E+01 libxc-2.0.2/testsuite/df_repo/gga_c_pw91.data0000644000100100017530000004705312167202400015752 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.277344423214E+00 vrhoa = -0.902549628505E-01 vrhob = -0.902549628505E-01 vsigmaaa = 0.973880560793E-03 vsigmaab = 0.194776112159E-02 vsigmabb = 0.973880560793E-03 v2rhoa2 = 0.129726626281E-01 v2rhoab = -0.182704041173E-01 v2rhob2 = 0.129726626281E-01 v2rhoasigmaaa = -0.381075641669E-03 v2rhoasigmaab = -0.762151283338E-03 v2rhoasigmabb = -0.381075641669E-03 v2rhobsigmaaa = -0.381075641669E-03 v2rhobsigmaab = -0.762151283338E-03 v2rhobsigmabb = -0.381075641669E-03 v2sigmaaa2 = -0.372455307820E-04 v2sigmaaaab = -0.744910615639E-04 v2sigmaaabb = -0.372455307820E-04 v2sigmaab2 = -0.148982123128E-03 v2sigmaabbb = -0.744910615639E-04 v2sigmabb2 = -0.372455307820E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.271390707917E+00 vrhoa = -0.922007758201E-01 vrhob = -0.922007758201E-01 vsigmaaa = 0.799975378309E-03 vsigmaab = 0.159995075662E-02 vsigmabb = 0.799975378309E-03 v2rhoa2 = 0.139081741919E-01 v2rhoab = -0.171188952520E-01 v2rhob2 = 0.139081741919E-01 v2rhoasigmaaa = -0.228201504472E-03 v2rhoasigmaab = -0.456403008945E-03 v2rhoasigmabb = -0.228201504472E-03 v2rhobsigmaaa = -0.228201504472E-03 v2rhobsigmaab = -0.456403008945E-03 v2rhobsigmabb = -0.228201504472E-03 v2sigmaaa2 = -0.169041710688E-04 v2sigmaaaab = -0.338083421376E-04 v2sigmaaabb = -0.169041710688E-04 v2sigmaab2 = -0.676166842752E-04 v2sigmaabbb = -0.338083421376E-04 v2sigmabb2 = -0.169041710688E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.162732206486E+00 vrhoa = -0.100173083518E+00 vrhob = -0.100173083518E+00 vsigmaaa = 0.333461786516E-03 vsigmaab = 0.666923573033E-03 vsigmabb = 0.333461786516E-03 v2rhoa2 = 0.777007069028E-02 v2rhoab = -0.203064959581E-01 v2rhob2 = 0.777007069028E-02 v2rhoasigmaaa = 0.283860923411E-04 v2rhoasigmaab = 0.567721846822E-04 v2rhoasigmabb = 0.283860923411E-04 v2rhobsigmaaa = 0.283860923411E-04 v2rhobsigmaab = 0.567721846822E-04 v2rhobsigmabb = 0.283860923411E-04 v2sigmaaa2 = -0.156828317366E-05 v2sigmaaaab = -0.313656634732E-05 v2sigmaaabb = -0.156828317366E-05 v2sigmaab2 = -0.627313269464E-05 v2sigmaabbb = -0.313656634732E-05 v2sigmabb2 = -0.156828317366E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.395121494518E-02 vrhoa = -0.657432879667E-01 vrhob = -0.657432879667E-01 vsigmaaa = 0.796497509469E-02 vsigmaab = 0.159299501894E-01 vsigmabb = 0.796497509469E-02 v2rhoa2 = -0.202034475850E+00 v2rhoab = -0.457757341212E+00 v2rhob2 = -0.202034475850E+00 v2rhoasigmaaa = 0.575363016683E-01 v2rhoasigmaab = 0.115072603337E+00 v2rhoasigmabb = 0.575363016683E-01 v2rhobsigmaaa = 0.575363016683E-01 v2rhobsigmaab = 0.115072603337E+00 v2rhobsigmabb = 0.575363016683E-01 v2sigmaaa2 = -0.245078603329E-01 v2sigmaaaab = -0.490157206657E-01 v2sigmaaabb = -0.245078603329E-01 v2sigmaab2 = -0.980314413314E-01 v2sigmaabbb = -0.490157206657E-01 v2sigmabb2 = -0.245078603329E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.531561314188E+03 vrhoa = -0.157671673276E+00 vrhob = -0.157671673276E+00 vsigmaaa = 0.901476672206E-07 vsigmaab = 0.180295334441E-06 vsigmabb = 0.901476672206E-07 v2rhoa2 = 0.222159132794E-04 v2rhoab = -0.278289909468E-04 v2rhob2 = 0.222159132794E-04 v2rhoasigmaaa = -0.334157735379E-10 v2rhoasigmaab = -0.668315470758E-10 v2rhoasigmabb = -0.334157735379E-10 v2rhobsigmaaa = -0.334157735379E-10 v2rhobsigmaab = -0.668315470758E-10 v2rhobsigmabb = -0.334157735379E-10 v2sigmaaa2 = -0.891425333515E-16 v2sigmaaaab = -0.178285066703E-15 v2sigmaaabb = -0.891425333515E-16 v2sigmaab2 = -0.356570133406E-15 v2sigmaabbb = -0.178285066703E-15 v2sigmabb2 = -0.891425333515E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.531558213359E+03 vrhoa = -0.157672822650E+00 vrhob = -0.157672822650E+00 vsigmaaa = 0.901446009986E-07 vsigmaab = 0.180289201997E-06 vsigmabb = 0.901446009986E-07 v2rhoa2 = 0.222166054165E-04 v2rhoab = -0.278281924696E-04 v2rhob2 = 0.222166054165E-04 v2rhoasigmaaa = -0.334125757620E-10 v2rhoasigmaab = -0.668251515239E-10 v2rhoasigmabb = -0.334125757620E-10 v2rhobsigmaaa = -0.334125757620E-10 v2rhobsigmaab = -0.668251515239E-10 v2rhobsigmabb = -0.334125757620E-10 v2sigmaaa2 = -0.891375928080E-16 v2sigmaaaab = -0.178275185616E-15 v2sigmaaabb = -0.891375928080E-16 v2sigmaab2 = -0.356550371232E-15 v2sigmaabbb = -0.178275185616E-15 v2sigmabb2 = -0.891375928080E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.241006114605E+03 vrhoa = -0.139542676620E+00 vrhob = -0.139542676620E+00 vsigmaaa = 0.502786520924E-08 vsigmaab = 0.100557304185E-07 vsigmabb = 0.502786520924E-08 v2rhoa2 = -0.192326293278E-05 v2rhoab = -0.346455045398E-04 v2rhob2 = -0.192326293278E-05 v2rhoasigmaaa = 0.139737398346E-11 v2rhoasigmaab = 0.279474796692E-11 v2rhoasigmabb = 0.139737398346E-11 v2rhobsigmaaa = 0.139737398346E-11 v2rhobsigmaab = 0.279474796692E-11 v2rhobsigmabb = 0.139737398346E-11 v2sigmaaa2 = -0.323165021063E-18 v2sigmaaaab = -0.646330042125E-18 v2sigmaaabb = -0.323165021063E-18 v2sigmaab2 = -0.129266008425E-17 v2sigmaabbb = -0.646330042125E-18 v2sigmabb2 = -0.323165021063E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.261508836674E-01 vrhoa = -0.850380343594E-01 vrhob = -0.850380343594E-01 vsigmaaa = 0.532761830491E-02 vsigmaab = 0.106552366098E-01 vsigmabb = 0.532761830491E-02 v2rhoa2 = 0.676821789787E-01 v2rhoab = -0.810397979031E-01 v2rhob2 = 0.676821789787E-01 v2rhoasigmaaa = -0.195075654625E-02 v2rhoasigmaab = -0.390151309250E-02 v2rhoasigmabb = -0.195075654625E-02 v2rhobsigmaaa = -0.195075654625E-02 v2rhobsigmaab = -0.390151309250E-02 v2rhobsigmabb = -0.195075654625E-02 v2sigmaaa2 = -0.231629271760E-02 v2sigmaaaab = -0.463258543520E-02 v2sigmaaabb = -0.231629271760E-02 v2sigmaab2 = -0.926517087040E-02 v2sigmaabbb = -0.463258543520E-02 v2sigmabb2 = -0.231629271760E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.192841197359E+05 vrhoa = -0.192145308961E+00 vrhob = -0.192145308961E+00 vsigmaaa = 0.988605615947E-09 vsigmaab = 0.197721123189E-08 vsigmabb = 0.988605615947E-09 v2rhoa2 = 0.930082983575E-06 v2rhoab = -0.112363497767E-05 v2rhob2 = 0.930082983575E-06 v2rhoasigmaaa = -0.124407912518E-13 v2rhoasigmaab = -0.248815825037E-13 v2rhoasigmabb = -0.124407912518E-13 v2rhobsigmaaa = -0.124407912518E-13 v2rhobsigmaab = -0.248815825037E-13 v2rhobsigmabb = -0.124407912518E-13 v2sigmaaa2 = -0.301785816720E-21 v2sigmaaaab = -0.603571633439E-21 v2sigmaaabb = -0.301785816720E-21 v2sigmaab2 = -0.120714326688E-20 v2sigmaabbb = -0.603571633439E-21 v2sigmabb2 = -0.301785816720E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.787195454507E+04 vrhoa = -0.150389301122E+00 vrhob = -0.150389301122E+00 vsigmaaa = 0.196050117191E-10 vsigmaab = 0.392100234383E-10 vsigmabb = 0.196050117191E-10 v2rhoa2 = -0.111565513161E-06 v2rhoab = -0.126728935652E-05 v2rhob2 = -0.111565513161E-06 v2rhoasigmaaa = 0.201213149017E-15 v2rhoasigmaab = 0.402426298035E-15 v2rhoasigmabb = 0.201213149017E-15 v2rhobsigmaaa = 0.201213149017E-15 v2rhobsigmaab = 0.402426298035E-15 v2rhobsigmabb = 0.201213149017E-15 v2sigmaaa2 = -0.166334791796E-24 v2sigmaaaab = -0.332669583592E-24 v2sigmaaabb = -0.166334791796E-24 v2sigmaab2 = -0.665339167185E-24 v2sigmaabbb = -0.332669583592E-24 v2sigmabb2 = -0.166334791796E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.108821457516E-01 vrhoa = -0.791955558902E-01 vrhob = -0.791955558902E-01 vsigmaaa = 0.710572162850E-02 vsigmaab = 0.142114432570E-01 vsigmabb = 0.710572162850E-02 v2rhoa2 = 0.253769163609E-01 v2rhoab = -0.183037140984E+00 v2rhob2 = 0.253769163609E-01 v2rhoasigmaaa = 0.965999714364E-02 v2rhoasigmaab = 0.193199942873E-01 v2rhoasigmabb = 0.965999714364E-02 v2rhobsigmaaa = 0.965999714364E-02 v2rhobsigmaab = 0.193199942873E-01 v2rhobsigmabb = 0.965999714364E-02 v2sigmaaa2 = -0.813375887491E-02 v2sigmaaaab = -0.162675177498E-01 v2sigmaaabb = -0.813375887491E-02 v2sigmaab2 = -0.325350354996E-01 v2sigmaabbb = -0.162675177498E-01 v2sigmabb2 = -0.813375887491E-02 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149928973101E+00 vrhoa = -0.472554998259E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.743726718647E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130588545113E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.222014011291E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.147519972501E+00 vrhoa = -0.480913103300E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.675729187591E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.829116659026E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.179677466496E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.659226012199E-01 vrhoa = -0.486953252341E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.144302755913E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.711870564589E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.629087409192E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.172759428017E-03 vrhoa = -0.137874762962E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.494345568222E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.683493680484E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.207774437982E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.640006961124E+01 vrhoa = -0.999866513511E-01 vrhob = -0.100372571062E+00 vsigmaaa = 0.184826494395E-06 vsigmaab = 0.369652988790E-06 vsigmabb = 0.184826494395E-06 v2rhoa2 = -0.263846884982E-03 v2rhoab = -0.650432018513E-03 v2rhob2 = -0.265180694533E-03 v2rhoasigmaaa = 0.136557309627E-08 v2rhoasigmaab = 0.273114619254E-08 v2rhoasigmabb = 0.136557309627E-08 v2rhobsigmaaa = 0.137496927033E-08 v2rhobsigmaab = 0.274993854066E-08 v2rhobsigmabb = 0.137496927033E-08 v2sigmaaa2 = -0.100927632053E-13 v2sigmaaaab = -0.201855264106E-13 v2sigmaaabb = -0.100927632053E-13 v2sigmaab2 = -0.403710528212E-13 v2sigmaabbb = -0.201855264106E-13 v2sigmabb2 = -0.100927632053E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.258051271460E+01 vrhoa = -0.917654870253E-01 vrhob = -0.924958459953E-01 vsigmaaa = 0.504340587823E-06 vsigmaab = 0.100868117565E-05 vsigmabb = 0.504340587823E-06 v2rhoa2 = -0.673510067892E-03 v2rhoab = -0.140781632726E-02 v2rhob2 = -0.681437355666E-03 v2rhoasigmaaa = 0.880806595654E-08 v2rhoasigmaab = 0.176161319131E-07 v2rhoasigmabb = 0.880806595654E-08 v2rhobsigmaaa = 0.892599758143E-08 v2rhobsigmaab = 0.178519951629E-07 v2rhobsigmabb = 0.892599758143E-08 v2sigmaaa2 = -0.173276860156E-12 v2sigmaaaab = -0.346553720312E-12 v2sigmaaabb = -0.173276860156E-12 v2sigmaab2 = -0.693107440625E-12 v2sigmaabbb = -0.346553720312E-12 v2sigmabb2 = -0.173276860156E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.475398805591E-02 vrhoa = -0.614930812180E-01 vrhob = -0.682665101239E-01 vsigmaaa = 0.486210103008E-02 vsigmaab = 0.972420206015E-02 vsigmabb = 0.486210103008E-02 v2rhoa2 = -0.180150058142E+00 v2rhoab = -0.388435750226E+00 v2rhob2 = -0.208827666674E+00 v2rhoasigmaaa = 0.288797891283E-01 v2rhoasigmaab = 0.577595782566E-01 v2rhoasigmabb = 0.288797891283E-01 v2rhobsigmaaa = 0.338842245007E-01 v2rhobsigmaab = 0.677684490015E-01 v2rhobsigmabb = 0.338842245007E-01 v2sigmaaa2 = -0.755929074438E-02 v2sigmaaaab = -0.151185814888E-01 v2sigmaaabb = -0.755929074438E-02 v2sigmaab2 = -0.302371629775E-01 v2sigmaabbb = -0.151185814888E-01 v2sigmabb2 = -0.755929074438E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.450106022368E-02 vrhoa = -0.568426120793E-01 vrhob = -0.876498238182E-01 vsigmaaa = 0.531751834129E-01 vsigmaab = 0.106350366826E+00 vsigmabb = 0.531751834129E-01 v2rhoa2 = 0.192611490688E+00 v2rhoab = -0.331153469676E+00 v2rhob2 = 0.645433404561E+00 v2rhoasigmaaa = -0.308498888708E+00 v2rhoasigmaab = -0.616997777417E+00 v2rhoasigmabb = -0.308498888708E+00 v2rhobsigmaaa = -0.129198778272E+00 v2rhobsigmaab = -0.258397556545E+00 v2rhobsigmabb = -0.129198778272E+00 v2sigmaaa2 = -0.119074508391E+01 v2sigmaaaab = -0.238149016782E+01 v2sigmaaabb = -0.119074508391E+01 v2sigmaab2 = -0.476298033563E+01 v2sigmaabbb = -0.238149016782E+01 v2sigmabb2 = -0.119074508391E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.872911626818E+01 vrhoa = -0.132719827372E+00 vrhob = -0.133959465417E+00 vsigmaaa = 0.344083560595E-05 vsigmaab = 0.688167121190E-05 vsigmabb = 0.344083560595E-05 v2rhoa2 = 0.505964577930E-03 v2rhoab = -0.726078033783E-03 v2rhob2 = 0.521227370759E-03 v2rhoasigmaaa = 0.115106405575E-08 v2rhoasigmaab = 0.230212811151E-08 v2rhoasigmabb = 0.115106405575E-08 v2rhobsigmaaa = 0.151586408760E-08 v2rhobsigmaab = 0.303172817520E-08 v2rhobsigmabb = 0.151586408760E-08 v2sigmaaa2 = -0.463769328565E-11 v2sigmaaaab = -0.927538657130E-11 v2sigmaaabb = -0.463769328565E-11 v2sigmaab2 = -0.185507731426E-10 v2sigmaabbb = -0.927538657130E-11 v2sigmabb2 = -0.463769328565E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.638715240205E+01 vrhoa = -0.130151243760E+00 vrhob = -0.130151243760E+00 vsigmaaa = 0.356214344775E-05 vsigmaab = 0.712428689549E-05 vsigmabb = 0.356214344775E-05 v2rhoa2 = 0.429350078205E-03 v2rhoab = -0.992413954431E-03 v2rhob2 = 0.429350078205E-03 v2rhoasigmaaa = 0.140483701399E-07 v2rhoasigmaab = 0.280967402798E-07 v2rhoasigmabb = 0.140483701399E-07 v2rhobsigmaaa = 0.140483701399E-07 v2rhobsigmaab = 0.280967402798E-07 v2rhobsigmabb = 0.140483701399E-07 v2sigmaaa2 = -0.640783905442E-11 v2sigmaaaab = -0.128156781088E-10 v2sigmaaabb = -0.640783905442E-11 v2sigmaab2 = -0.256313562177E-10 v2sigmaabbb = -0.128156781088E-10 v2sigmabb2 = -0.640783905442E-11 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.566491852414E-02 vrhoa = -0.681082463225E-01 vrhob = -0.726308333024E-01 vsigmaaa = 0.680369403563E-02 vsigmaab = 0.136073880713E-01 vsigmabb = 0.680369403563E-02 v2rhoa2 = -0.109303945624E+00 v2rhoab = -0.339659817865E+00 v2rhob2 = -0.117365761801E+00 v2rhoasigmaaa = 0.302762854212E-01 v2rhoasigmaab = 0.605525708424E-01 v2rhoasigmabb = 0.302762854212E-01 v2rhobsigmaaa = 0.340221664665E-01 v2rhobsigmaab = 0.680443329331E-01 v2rhobsigmabb = 0.340221664665E-01 v2sigmaaa2 = -0.128174817765E-01 v2sigmaaaab = -0.256349635531E-01 v2sigmaaabb = -0.128174817765E-01 v2sigmaab2 = -0.512699271061E-01 v2sigmaabbb = -0.256349635531E-01 v2sigmabb2 = -0.128174817765E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.211597767436E-02 vrhoa = -0.596711649572E-01 vrhob = -0.769843756564E-01 vsigmaaa = 0.535412730241E-01 vsigmaab = 0.107082546048E+00 vsigmabb = 0.535412730241E-01 v2rhoa2 = 0.507933219381E-01 v2rhoab = -0.677294674321E+00 v2rhob2 = 0.167846055847E+00 v2rhoasigmaaa = 0.169155786052E+00 v2rhoasigmaab = 0.338311572103E+00 v2rhoasigmabb = 0.169155786052E+00 v2rhobsigmaaa = 0.435630247613E+00 v2rhobsigmaab = 0.871260495226E+00 v2rhobsigmabb = 0.435630247613E+00 v2sigmaaa2 = -0.215562112877E+01 v2sigmaaaab = -0.431124225755E+01 v2sigmaaabb = -0.215562112877E+01 v2sigmaab2 = -0.862248451509E+01 v2sigmaabbb = -0.431124225755E+01 v2sigmabb2 = -0.215562112877E+01 libxc-2.0.2/testsuite/df_repo/gga_x_ft97_b.data0000644000100100017530000004705412167202400016272 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = -0.143605561175E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.143605561175E-02 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.112631812686E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.112631812686E-02 v2sigmaaa2 = -0.149288641286E-09 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.149288641286E-09 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.378080978542E+01 vrhoa = -0.147884106019E+01 vrhob = -0.147884106019E+01 vsigmaaa = -0.143604158771E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.143604158771E-02 v2rhoa2 = -0.292972150379E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.292972150379E+00 v2rhoasigmaaa = 0.112624324247E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.112624324247E-02 v2sigmaaa2 = 0.238076427240E-07 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.238076427240E-07 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.331715455718E+01 vrhoa = -0.136703399474E+01 vrhob = -0.136703399474E+01 vsigmaaa = -0.167589249857E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.167589249857E-02 v2rhoa2 = -0.395466109176E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.395466109176E+00 v2rhoasigmaaa = 0.143251479532E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.143251479532E-02 v2sigmaaa2 = 0.893069120069E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.893069120069E-06 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.852106905695E-01 vrhoa = -0.469984067373E+00 vrhob = -0.469984067373E+00 vsigmaaa = -0.665884878683E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.665884878683E-01 v2rhoa2 = -0.366372661368E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.366372661368E+01 v2rhoasigmaaa = 0.714424943332E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.714424943332E+00 v2sigmaaa2 = 0.111703681307E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.111703681307E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475321E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = -0.133067859703E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.133067859703E-06 v2rhoa2 = -0.279488666207E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666207E-02 v2rhoasigmaaa = 0.985687849651E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.985687849651E-10 v2sigmaaa2 = -0.138333873952E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.138333873952E-13 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494498218E+05 vrhoa = -0.150923871267E+02 vrhob = -0.150923871267E+02 vsigmaaa = -0.133186574384E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.133186574384E-06 v2rhoa2 = -0.279488776135E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488776135E-02 v2rhoasigmaaa = 0.986567217657E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.986567217657E-10 v2sigmaaa2 = -0.137764957633E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.137764957633E-13 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.363433635640E+05 vrhoa = -0.138931847324E+02 vrhob = -0.138931847324E+02 vsigmaaa = -0.202767444177E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.202767444177E-06 v2rhoa2 = -0.387943919205E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.387943919205E-02 v2rhoasigmaaa = 0.159799102049E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.159799102049E-09 v2sigmaaa2 = 0.148829211285E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.148829211285E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.318630276460E+00 vrhoa = -0.767047598725E+00 vrhob = -0.767047598725E+00 vsigmaaa = -0.173943868216E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173943868216E-01 v2rhoa2 = -0.123201989739E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.123201989739E+01 v2rhoasigmaaa = 0.865749660907E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.865749660907E-01 v2sigmaaa2 = 0.914763270162E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.914763270162E-03 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980171E+07 vrhoa = -0.466042742282E+02 vrhob = -0.466042742282E+02 vsigmaaa = -0.147780768222E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147780768222E-08 v2rhoa2 = -0.293108643124E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108643124E-03 v2rhoasigmaaa = 0.371775517540E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.371775517540E-13 v2sigmaaa2 = -0.145350140041E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.145350140041E-15 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.328784912915E+07 vrhoa = -0.429506798203E+02 vrhob = -0.429506798203E+02 vsigmaaa = -0.223988116852E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.223988116852E-08 v2rhoa2 = -0.403860117718E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.403860117718E-03 v2rhoasigmaaa = 0.603172306456E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.603172306456E-13 v2sigmaaa2 = 0.196032405831E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.196032405831E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.159853974372E+00 vrhoa = -0.610201561906E+00 vrhob = -0.610201561906E+00 vsigmaaa = -0.352478486399E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.352478486399E-01 v2rhoa2 = -0.215400804748E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.215400804748E+01 v2rhoasigmaaa = 0.280548486202E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.280548486202E+00 v2sigmaaa2 = 0.115191962996E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.115191962996E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.548292654683E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.569990916614E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494670652606E+01 vrhoa = -0.188303929003E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.548292703294E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179878155887E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.704950734383E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.416031985465E+01 vrhoa = -0.173051807935E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.666642360632E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.243285204532E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.526773997267E-07 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.264716252566E-01 vrhoa = -0.380886132581E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.105351899065E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.477536020320E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.566889970142E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.746707225313E+03 vrhoa = -0.474243528961E+01 vrhob = -0.470586596742E+01 vsigmaaa = -0.916664705595E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.928097585160E-05 v2rhoa2 = -0.363153367898E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.368237398844E-01 v2rhoasigmaaa = 0.113653473803E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.114994739857E-06 v2sigmaaa2 = 0.106803693788E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.118387227367E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.278380966422E+03 vrhoa = -0.366163660538E+01 vrhob = -0.359394800454E+01 vsigmaaa = -0.215092265851E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.220464217027E-04 v2rhoa2 = -0.611473693278E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.630468092866E-01 v2rhoasigmaaa = 0.554234394848E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.563108455074E-06 v2sigmaaa2 = 0.198146496386E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.236133877605E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.121241538666E+00 vrhoa = -0.566439926860E+00 vrhob = -0.434688057577E+00 vsigmaaa = -0.417888746850E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.511487718710E-01 v2rhoa2 = -0.256235594967E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.315194116477E+01 v2rhoasigmaaa = 0.360732413901E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.263417713761E+00 v2sigmaaa2 = 0.220582103560E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.735914956203E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.414803112349E-01 vrhoa = -0.523999095094E+00 vrhob = -0.348035925848E+00 vsigmaaa = -0.872785064391E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.280395158845E+00 v2rhoa2 = -0.244714614042E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.681116359183E+01 v2rhoasigmaaa = 0.148271651753E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.990980167503E+01 v2sigmaaa2 = 0.658036694552E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.694337079244E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.341798671981E+03 vrhoa = -0.452422714112E+01 vrhob = -0.449131412032E+01 vsigmaaa = -0.159723466327E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.164061070977E-04 v2rhoa2 = -0.326341212154E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.331963763824E-01 v2rhoasigmaaa = 0.423780501604E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.443961107001E-06 v2sigmaaa2 = -0.119007301890E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.118683108753E-11 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.258800512911E+03 vrhoa = -0.417287099243E+01 vrhob = -0.417357788112E+01 vsigmaaa = -0.214434667879E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.214425676217E-04 v2rhoa2 = -0.394160770240E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.393759231804E-01 v2rhoasigmaaa = 0.706840458625E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.706936770222E-06 v2sigmaaa2 = -0.895025851836E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.903315004135E-12 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.112354675304E+00 vrhoa = -0.552035803953E+00 vrhob = -0.481501885869E+00 vsigmaaa = -0.465309056912E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.549692654252E-01 v2rhoa2 = -0.269650306789E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.340717510246E+01 v2rhoasigmaaa = 0.436151357232E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.482723792920E+00 v2sigmaaa2 = 0.303220102088E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.670177842211E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.253226784785E-01 vrhoa = -0.430145824650E+00 vrhob = -0.296152188022E+00 vsigmaaa = -0.164171878994E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.338316339007E+00 v2rhoa2 = -0.409198933099E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.859533102439E+01 v2rhoasigmaaa = 0.432338693071E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.106249280141E+02 v2sigmaaa2 = 0.927168405887E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.169632851834E+02 libxc-2.0.2/testsuite/df_repo/gga_xc_hcth_120.data0000644000100100017530000004705312167202400016652 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.426126956109E+01 vrhoa = -0.166178483841E+01 vrhob = -0.166178483841E+01 vsigmaaa = 0.150613213141E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.150613213141E-02 v2rhoa2 = -0.310204756744E+00 v2rhoab = -0.940432511128E-02 v2rhob2 = -0.310204756744E+00 v2rhoasigmaaa = -0.963907895726E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.233649192057E-03 v2rhobsigmaaa = -0.233649192057E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.963907895726E-03 v2sigmaaa2 = -0.236908843951E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.478569072105E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.236908843951E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.425663464193E+01 vrhoa = -0.166333196873E+01 vrhob = -0.166333196873E+01 vsigmaaa = 0.126196278300E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.126196278300E-02 v2rhoa2 = -0.309456564131E+00 v2rhoab = -0.846291626299E-02 v2rhob2 = -0.309456564131E+00 v2rhoasigmaaa = -0.517849594147E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.240938042393E-03 v2rhobsigmaaa = -0.240938042393E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.517849594147E-03 v2sigmaaa2 = -0.870617454726E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.469724317807E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.870617454726E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.357190813258E+01 vrhoa = -0.156690197272E+01 vrhob = -0.156690197272E+01 vsigmaaa = -0.132239344235E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.132239344235E-03 v2rhoa2 = -0.449045373243E+00 v2rhoab = 0.213241857584E-01 v2rhob2 = -0.449045373243E+00 v2rhoasigmaaa = 0.173621941019E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.458759891749E-03 v2rhobsigmaaa = -0.458759891749E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.173621941019E-02 v2sigmaaa2 = -0.211466221361E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.473005594009E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.211466221361E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.897250553352E-01 vrhoa = -0.556447041616E+00 vrhob = -0.556447041616E+00 vsigmaaa = -0.426704389429E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.426704389429E-01 v2rhoa2 = -0.465736583962E+01 v2rhoab = 0.135541275032E+00 v2rhob2 = -0.465736583962E+01 v2rhoasigmaaa = 0.120318163510E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.222889516862E+00 v2rhobsigmaaa = -0.222889516862E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.120318163510E+01 v2sigmaaa2 = -0.241065969021E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.110771457230E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.241065969021E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.447503408588E+05 vrhoa = -0.165545055220E+02 vrhob = -0.165545055220E+02 vsigmaaa = 0.129503489268E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.129503489268E-06 v2rhoa2 = -0.303947628557E-02 v2rhoab = -0.143244165320E-04 v2rhob2 = -0.303947628557E-02 v2rhoasigmaaa = -0.928068908086E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.347371390341E-11 v2rhobsigmaaa = -0.347371390341E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.928068908086E-10 v2sigmaaa2 = -0.473881930182E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.669713943538E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.473881930182E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.447503386315E+05 vrhoa = -0.165545063499E+02 vrhob = -0.165545063499E+02 vsigmaaa = 0.129503087522E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.129503087522E-06 v2rhoa2 = -0.303947527741E-02 v2rhoab = -0.143243487769E-04 v2rhob2 = -0.303947527741E-02 v2rhoasigmaaa = -0.928059547893E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.347371902206E-11 v2rhobsigmaaa = -0.347371902206E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.928059547893E-10 v2sigmaaa2 = -0.473866583959E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.669713400505E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.473866583959E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.375418866358E+05 vrhoa = -0.159434504855E+02 vrhob = -0.159434504855E+02 vsigmaaa = 0.528086242806E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.528086242806E-07 v2rhoa2 = -0.379776296469E-02 v2rhoab = 0.314112007173E-04 v2rhob2 = -0.379776296469E-02 v2rhoasigmaaa = 0.796172632466E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.681208180622E-11 v2rhobsigmaaa = -0.681208180622E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.796172632466E-10 v2sigmaaa2 = -0.193055664534E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.692375389520E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.193055664534E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.352012041857E+00 vrhoa = -0.882745411656E+00 vrhob = -0.882745411656E+00 vsigmaaa = -0.384078165354E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.384078165354E-02 v2rhoa2 = -0.147282162954E+01 v2rhoab = 0.764724202649E-01 v2rhob2 = -0.147282162954E+01 v2rhoasigmaaa = 0.136580135032E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.400849895858E-01 v2rhobsigmaaa = -0.400849895858E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.136580135032E+00 v2sigmaaa2 = -0.319164014974E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.843863285689E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.319164014974E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.405421897288E+07 vrhoa = -0.509711364154E+02 vrhob = -0.509711364154E+02 vsigmaaa = 0.140823797252E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.140823797252E-08 v2rhoa2 = -0.319485007747E-03 v2rhoab = -0.578368686265E-06 v2rhob2 = -0.319485007747E-03 v2rhoasigmaaa = -0.349737835737E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.510739987256E-15 v2rhobsigmaaa = -0.510739987256E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.349737835737E-13 v2sigmaaa2 = -0.384178853205E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.354504615292E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.384178853205E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.338838896734E+07 vrhoa = -0.491820600781E+02 vrhob = -0.491820600781E+02 vsigmaaa = 0.699581092806E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.699581092806E-09 v2rhoa2 = -0.387837312019E-03 v2rhoab = 0.125265317400E-05 v2rhob2 = -0.387837312019E-03 v2rhoasigmaaa = 0.240814826820E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.101139444126E-14 v2rhobsigmaaa = -0.101139444126E-14 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.240814826820E-13 v2sigmaaa2 = -0.262669890509E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.378666813879E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.262669890509E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.173151339802E+00 vrhoa = -0.712150126394E+00 vrhob = -0.712150126394E+00 vsigmaaa = -0.164103012298E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.164103012298E-01 v2rhoa2 = -0.250068041682E+01 v2rhoab = 0.301045711529E+00 v2rhob2 = -0.250068041682E+01 v2rhoasigmaaa = 0.375369427712E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.147171632151E+00 v2rhobsigmaaa = -0.147171632151E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.375369427712E+00 v2sigmaaa2 = -0.674234996383E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.448743929541E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.674234996383E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.547132966537E+01 vrhoa = -0.207948936753E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.800197255739E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196482805406E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.115887007028E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.546866991710E+01 vrhoa = -0.208051879368E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.766010288846E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195817998441E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.867303316821E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.435787455477E+01 vrhoa = -0.196517908241E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.182160675746E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.263988345335E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.186537409761E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.262467344760E-01 vrhoa = -0.358687806576E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.110982852409E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.869578925994E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.243424657490E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.723747385517E+03 vrhoa = -0.536197693040E+01 vrhob = -0.530462077679E+01 vsigmaaa = -0.337553695705E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.360628860243E-05 v2rhoa2 = -0.555196959130E-01 v2rhoab = 0.104561012330E-02 v2rhob2 = -0.571059786468E-01 v2rhoasigmaaa = 0.216924927011E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.101847708443E-07 v2rhobsigmaaa = -0.103192807398E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.224072009309E-06 v2sigmaaa2 = -0.101440475949E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.657448076634E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.101875651601E-11 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.270927867747E+03 vrhoa = -0.404418901898E+01 vrhob = -0.392657858626E+01 vsigmaaa = -0.113059881099E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.127726913696E-04 v2rhoa2 = -0.100148983151E+00 v2rhoab = 0.151394073909E-02 v2rhob2 = -0.105868777740E+00 v2rhoasigmaaa = 0.122253664566E-05 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.524313068177E-07 v2rhobsigmaaa = -0.550724559100E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.128132535724E-05 v2sigmaaa2 = -0.152116239088E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.108851306076E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.146126907412E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.127035726763E+00 vrhoa = -0.676650708272E+00 vrhob = -0.519658938923E+00 vsigmaaa = -0.139252218808E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.412480855065E-01 v2rhoa2 = -0.312335597986E+01 v2rhoab = -0.400810700887E+00 v2rhob2 = -0.901746796853E+00 v2rhoasigmaaa = 0.551288660561E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.137662644184E-01 v2rhobsigmaaa = -0.626629020315E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.375020296119E-01 v2sigmaaa2 = -0.142832128092E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.170792459778E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.679995197696E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.472759178368E-01 vrhoa = -0.613477003462E+00 vrhob = -0.394871884745E+00 vsigmaaa = 0.794544324953E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.315264772245E+00 v2rhoa2 = -0.256180818722E+01 v2rhoab = 0.150216952973E+00 v2rhob2 = -0.634084034742E+01 v2rhoasigmaaa = 0.123846001149E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.173169630779E+01 v2rhobsigmaaa = -0.201502878911E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.817324252934E+01 v2sigmaaa2 = -0.180584724060E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.567892302537E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.291097543902E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.371990034529E+03 vrhoa = -0.507547232140E+01 vrhob = -0.504195268396E+01 vsigmaaa = 0.107348018415E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.106699712128E-04 v2rhoa2 = -0.332636053644E-01 v2rhoab = -0.448911372907E-04 v2rhob2 = -0.338721776951E-01 v2rhoasigmaaa = 0.484992557043E-08 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.479787747776E-07 v2rhobsigmaaa = -0.473293473146E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.300002329430E-07 v2sigmaaa2 = -0.430129560606E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.255409086340E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.464257625100E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.279322337147E+03 vrhoa = -0.471066613655E+01 vrhob = -0.471106313561E+01 vsigmaaa = 0.106608025918E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.107569590189E-04 v2rhoa2 = -0.406782667755E-01 v2rhoab = 0.216313978120E-03 v2rhob2 = -0.406183299053E-01 v2rhoasigmaaa = 0.311205395139E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.887407260867E-07 v2rhobsigmaaa = -0.883544104569E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.305680754753E-06 v2sigmaaa2 = -0.900615893372E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.579473444563E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.906618479122E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.119156082214E+00 vrhoa = -0.659443087533E+00 vrhob = -0.560370112465E+00 vsigmaaa = -0.186523701196E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.409692907690E-01 v2rhoa2 = -0.322859554260E+01 v2rhoab = 0.176717595534E+00 v2rhob2 = -0.397058371560E+01 v2rhoasigmaaa = 0.647232376791E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.127010643416E+00 v2rhobsigmaaa = -0.198407926134E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.721378653207E+00 v2sigmaaa2 = -0.170646210670E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.600010972713E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.590682367509E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.281104267181E-01 vrhoa = -0.511841920566E+00 vrhob = -0.368079155413E+00 vsigmaaa = -0.116907802800E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.273021560284E+00 v2rhoa2 = -0.428547298124E+01 v2rhoab = 0.412141289988E-02 v2rhob2 = -0.277267473501E+01 v2rhoasigmaaa = 0.462108392831E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.158060389347E+01 v2rhobsigmaaa = -0.354578033150E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.650166579519E+00 v2sigmaaa2 = -0.165323136101E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.870046499599E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.284287727521E+02 libxc-2.0.2/testsuite/df_repo/gga_xc_hcth_147.data0000644000100100017530000004705312167202400016663 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.426985188443E+01 vrhoa = -0.166423359090E+01 vrhob = -0.166423359090E+01 vsigmaaa = 0.681943067190E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.681943067190E-03 v2rhoa2 = -0.309565281480E+00 v2rhoab = -0.990899021381E-02 v2rhob2 = -0.309565281480E+00 v2rhoasigmaaa = -0.192950180722E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.236509024559E-03 v2rhobsigmaaa = -0.236509024559E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.192950180722E-03 v2sigmaaa2 = 0.404191899919E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.535441686040E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.404191899919E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.426659470137E+01 vrhoa = -0.166596702878E+01 vrhob = -0.166596702878E+01 vsigmaaa = 0.117131159198E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.117131159198E-02 v2rhoa2 = -0.307193750110E+00 v2rhoab = -0.895514759908E-02 v2rhob2 = -0.307193750110E+00 v2rhoasigmaaa = -0.113718298139E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.244640965718E-03 v2rhobsigmaaa = -0.244640965718E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.113718298139E-02 v2sigmaaa2 = 0.181763806685E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.524451176027E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.181763806685E-03 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.357433662091E+01 vrhoa = -0.156824489566E+01 vrhob = -0.156824489566E+01 vsigmaaa = -0.114433160907E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.114433160907E-03 v2rhoa2 = -0.442676674028E+00 v2rhoab = 0.205208131550E-01 v2rhob2 = -0.442676674028E+00 v2rhoasigmaaa = 0.165722386865E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.463139996085E-03 v2rhobsigmaaa = -0.463139996085E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.165722386865E-02 v2sigmaaa2 = -0.202907559548E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.496362337495E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.202907559548E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.897622654692E-01 vrhoa = -0.558798735175E+00 vrhob = -0.558798735175E+00 vsigmaaa = -0.417750637662E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.417750637662E-01 v2rhoa2 = -0.465088188192E+01 v2rhoab = -0.406662915152E-01 v2rhob2 = -0.465088188192E+01 v2rhoasigmaaa = 0.120001097278E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.155554787738E+00 v2rhobsigmaaa = -0.155554787738E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.120001097278E+01 v2sigmaaa2 = -0.246626548261E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.862095523344E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.246626548261E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.447206619199E+05 vrhoa = -0.165415581785E+02 vrhob = -0.165415581785E+02 vsigmaaa = 0.123056197647E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.123056197647E-06 v2rhoa2 = -0.303513298353E-02 v2rhoab = -0.150931089213E-04 v2rhob2 = -0.303513298353E-02 v2rhoasigmaaa = -0.857427039445E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.351623166196E-11 v2rhobsigmaaa = -0.351623166196E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.857427039445E-10 v2sigmaaa2 = 0.428466584750E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.749302000468E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.428466584750E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.447206598035E+05 vrhoa = -0.165415589461E+02 vrhob = -0.165415589461E+02 vsigmaaa = 0.123056572541E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.123056572541E-06 v2rhoa2 = -0.303513207143E-02 v2rhoab = -0.150930403369E-04 v2rhob2 = -0.303513207143E-02 v2rhoasigmaaa = -0.857436092411E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.351623738889E-11 v2rhobsigmaaa = -0.351623738889E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.857436092411E-10 v2sigmaaa2 = 0.428448645931E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.749301325135E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.428448645931E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.374672029936E+05 vrhoa = -0.159303168992E+02 vrhob = -0.159303168992E+02 vsigmaaa = 0.560254837797E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.560254837797E-07 v2rhoa2 = -0.381001616383E-02 v2rhoab = 0.305364593554E-04 v2rhob2 = -0.381001616383E-02 v2rhoasigmaaa = 0.824271652892E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.692224695458E-11 v2rhobsigmaaa = -0.692224695458E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.824271652892E-10 v2sigmaaa2 = -0.202063912900E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.733089411926E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.202063912900E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.352776876359E+00 vrhoa = -0.883967939670E+00 vrhob = -0.883967939670E+00 vsigmaaa = -0.386986574925E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.386986574925E-02 v2rhoa2 = -0.145092926073E+01 v2rhoab = 0.736712557814E-01 v2rhob2 = -0.145092926073E+01 v2rhoasigmaaa = 0.130686805928E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.407321390204E-01 v2rhobsigmaaa = -0.407321390204E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.130686805928E+00 v2sigmaaa2 = -0.299742168941E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.895404113925E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.299742168941E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.405007065773E+07 vrhoa = -0.509164371083E+02 vrhob = -0.509164371083E+02 vsigmaaa = 0.143815790509E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.143815790509E-08 v2rhoa2 = -0.319059220792E-03 v2rhoab = -0.609405734684E-06 v2rhob2 = -0.319059220792E-03 v2rhoasigmaaa = -0.353694174693E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.516991371345E-15 v2rhobsigmaaa = -0.516991371345E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.353694174693E-13 v2sigmaaa2 = 0.838662093338E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.396633547719E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.838662093338E-23 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.338051225926E+07 vrhoa = -0.491348160305E+02 vrhob = -0.491348160305E+02 vsigmaaa = 0.740213793805E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.740213793805E-09 v2rhoa2 = -0.389665061547E-03 v2rhoab = 0.122092381953E-05 v2rhob2 = -0.389665061547E-03 v2rhoasigmaaa = 0.254524796099E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.102959686541E-14 v2rhobsigmaaa = -0.102959686541E-14 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.254524796099E-13 v2sigmaaa2 = -0.278046909330E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.401984490719E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.278046909330E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.173477635530E+00 vrhoa = -0.716093584256E+00 vrhob = -0.716093584256E+00 vsigmaaa = -0.153408808412E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.153408808412E-01 v2rhoa2 = -0.243634098323E+01 v2rhoab = 0.266691868158E+00 v2rhob2 = -0.243634098323E+01 v2rhoasigmaaa = 0.357050369445E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.139478997832E+00 v2rhobsigmaaa = -0.139478997832E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.357050369445E+00 v2sigmaaa2 = -0.663961333825E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.437178350932E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.663961333825E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.547546079316E+01 vrhoa = -0.208034265814E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.541574804517E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196330645344E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.186426805698E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.547351908945E+01 vrhoa = -0.208115640299E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.598512539411E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195703492481E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.149505723310E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.435607936411E+01 vrhoa = -0.196324889198E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.179856783265E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.263777784892E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.185291760035E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.262810695952E-01 vrhoa = -0.364318608921E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.108553500954E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.836828112816E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.195227739675E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.722353875313E+03 vrhoa = -0.535263336758E+01 vrhob = -0.529582934030E+01 vsigmaaa = -0.335611166053E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.358431030187E-05 v2rhoa2 = -0.552705092548E-01 v2rhoab = 0.782606445209E-03 v2rhob2 = -0.567755205917E-01 v2rhoasigmaaa = 0.216036856244E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.876157116603E-08 v2rhobsigmaaa = -0.888680967699E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.222702608392E-06 v2sigmaaa2 = -0.101341020914E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.585449914125E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.101519299255E-11 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.270439146850E+03 vrhoa = -0.403843494040E+01 vrhob = -0.392308921945E+01 vsigmaaa = -0.112424734342E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.126732160833E-04 v2rhoa2 = -0.991005653762E-01 v2rhoab = 0.838753225097E-03 v2rhob2 = -0.104356951048E+00 v2rhoasigmaaa = 0.120616334561E-05 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.412917949989E-07 v2rhobsigmaaa = -0.435864824249E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.125739101361E-05 v2sigmaaa2 = -0.149866639028E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.908247682192E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.142905275274E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.126982026444E+00 vrhoa = -0.675618993021E+00 vrhob = -0.520941200385E+00 vsigmaaa = -0.143298104213E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.407483039234E-01 v2rhoa2 = -0.315382011741E+01 v2rhoab = -0.487126012818E+00 v2rhob2 = -0.154322015531E+01 v2rhoasigmaaa = 0.559702155957E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.298615556335E-01 v2rhobsigmaaa = -0.254352625789E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.133235433131E+00 v2sigmaaa2 = -0.143533176927E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.106728606050E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.524215554152E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.473942228003E-01 vrhoa = -0.615891803533E+00 vrhob = -0.403477137965E+00 vsigmaaa = 0.905499154816E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.292651679926E+00 v2rhoa2 = -0.268078486559E+01 v2rhoab = 0.977652439250E-01 v2rhob2 = -0.570830615321E+01 v2rhoasigmaaa = 0.209120333326E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.158897403440E+01 v2rhobsigmaaa = -0.197539815416E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.642083376715E+01 v2sigmaaa2 = -0.257307335332E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.567699947872E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.299886117156E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.371806348776E+03 vrhoa = -0.507883923821E+01 vrhob = -0.504506855586E+01 vsigmaaa = 0.119318329592E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.118137057038E-04 v2rhoa2 = -0.335162659879E-01 v2rhoab = -0.615455281396E-04 v2rhob2 = -0.341545570838E-01 v2rhoasigmaaa = 0.547334189096E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.492250189615E-07 v2rhobsigmaaa = -0.486134709726E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.840879820782E-07 v2sigmaaa2 = -0.573397212444E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.280949920555E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.609924926032E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.279124163618E+03 vrhoa = -0.471110297396E+01 vrhob = -0.471156781006E+01 vsigmaaa = 0.114051579361E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.115156407777E-04 v2rhoa2 = -0.410497447951E-01 v2rhoab = 0.198714221056E-03 v2rhob2 = -0.409935050433E-01 v2rhoasigmaaa = 0.376049675359E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.911535869735E-07 v2rhobsigmaaa = -0.907328751422E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.371719204181E-06 v2sigmaaa2 = -0.103670968347E-09 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.631067747030E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.104675179380E-09 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.119211698040E+00 vrhoa = -0.660964700133E+00 vrhob = -0.565728997509E+00 vsigmaaa = -0.181455100706E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.394819355013E-01 v2rhoa2 = -0.322419793616E+01 v2rhoab = 0.554017546086E-01 v2rhob2 = -0.394342842129E+01 v2rhoasigmaaa = 0.647246195716E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.951267372079E-01 v2rhobsigmaaa = -0.156272909911E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.715392858294E+00 v2sigmaaa2 = -0.174168397070E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.495480835703E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.646826302775E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.281431091510E-01 vrhoa = -0.512067460449E+00 vrhob = -0.375933056590E+00 vsigmaaa = -0.130855019890E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.254644665275E+00 v2rhoa2 = -0.417676161292E+01 v2rhoab = -0.200036656726E+00 v2rhob2 = -0.312524134522E+01 v2rhoasigmaaa = 0.420578822870E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.111178627705E+01 v2rhobsigmaaa = -0.291838425602E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.153623274082E+01 v2sigmaaa2 = -0.148089363711E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.738915174006E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.233259401863E+02 libxc-2.0.2/testsuite/df_repo/gga_xc_b97_2.data0000644000100100017530000004671512167202400016170 00000000000000 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.334654951114E+01 vrhoa = -0.129756330583E+01 vrhob = -0.129756330583E+01 vsigmaaa = 0.203356118194E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.203356118194E-02 v2rhoa2 = -0.226241408815E+00 v2rhoab = -0.182676452863E-01 v2rhob2 = -0.226241408815E+00 v2rhoasigmaaa = -0.182785462300E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.474141482494E-04 v2rhobsigmaaa = -0.474141482494E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.182785462300E-02 v2sigmaaa2 = -0.350827197415E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.133824873479E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.350827197415E-03 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.334054349145E+01 vrhoa = -0.129969634475E+01 vrhob = -0.129969634475E+01 vsigmaaa = 0.152651092657E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.152651092657E-02 v2rhoa2 = -0.224597150030E+00 v2rhoab = -0.180758873086E-01 v2rhob2 = -0.224597150030E+00 v2rhoasigmaaa = -0.686503839618E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.494661970157E-04 v2rhobsigmaaa = -0.494661970157E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.686503839618E-03 v2sigmaaa2 = -0.254785255524E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.132006587041E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.254785255524E-03 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.283020783585E+01 vrhoa = -0.121867122505E+01 vrhob = -0.121867122505E+01 vsigmaaa = -0.416060868836E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.416060868836E-03 v2rhoa2 = -0.302978446473E+00 v2rhoab = -0.134914247772E-01 v2rhob2 = -0.302978446473E+00 v2rhoasigmaaa = 0.975684257194E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.113114972459E-03 v2rhobsigmaaa = -0.113114972459E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.975684257194E-03 v2sigmaaa2 = -0.922178242744E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.152114240996E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.922178242744E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.712953297989E-01 vrhoa = -0.452170920395E+00 vrhob = -0.452170920395E+00 vsigmaaa = -0.307512563972E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.307512563972E-01 v2rhoa2 = -0.300012958960E+01 v2rhoab = -0.324368296215E+00 v2rhob2 = -0.300012958960E+01 v2rhoasigmaaa = 0.729729058826E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.523277809786E-01 v2rhobsigmaaa = -0.523277809786E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.729729058826E+00 v2sigmaaa2 = -0.144765262785E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.527466468857E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.144765262785E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.341492694189E+05 vrhoa = -0.126166276167E+02 vrhob = -0.126166276167E+02 vsigmaaa = 0.271790342923E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.271790342923E-07 v2rhoa2 = -0.228979334244E-02 v2rhoab = -0.278247888194E-04 v2rhob2 = -0.228979334244E-02 v2rhoasigmaaa = -0.246137881553E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.704916565507E-12 v2rhobsigmaaa = -0.704916565507E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.246137881553E-10 v2sigmaaa2 = -0.540669108804E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.187275753881E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.540669108804E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.341492689514E+05 vrhoa = -0.126166278344E+02 vrhob = -0.126166278344E+02 vsigmaaa = 0.271785709602E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.271785709602E-07 v2rhoa2 = -0.228979303476E-02 v2rhoab = -0.278247750699E-04 v2rhob2 = -0.228979303476E-02 v2rhoasigmaaa = -0.246126951639E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.704917996862E-12 v2rhobsigmaaa = -0.704917996862E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.246126951639E-10 v2sigmaaa2 = -0.540661841336E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.187275642563E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.540661841336E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.293135701544E+05 vrhoa = -0.119728242520E+02 vrhob = -0.119728242520E+02 vsigmaaa = -0.347910836323E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.347910836323E-07 v2rhoa2 = -0.287307721961E-02 v2rhoab = -0.207095023212E-04 v2rhob2 = -0.287307721961E-02 v2rhoasigmaaa = 0.693764416376E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.166133141425E-11 v2rhobsigmaaa = -0.166133141425E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.693764416376E-10 v2sigmaaa2 = -0.650102941218E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.218695382772E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.650102941218E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.280630836242E+00 vrhoa = -0.699212736181E+00 vrhob = -0.699212736181E+00 vsigmaaa = -0.371893747959E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.371893747959E-02 v2rhoa2 = -0.938426340694E+00 v2rhoab = -0.728331742364E-01 v2rhob2 = -0.938426340694E+00 v2rhoasigmaaa = 0.647642064563E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.964652265528E-02 v2rhobsigmaaa = -0.964652265528E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.647642064563E-01 v2sigmaaa2 = -0.152349330052E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.265379313263E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.152349330052E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.308179221255E+07 vrhoa = -0.387245302059E+02 vrhob = -0.387245302059E+02 vsigmaaa = 0.660302728484E-10 vsigmaab = 0.000000000000E+00 vsigmabb = 0.660302728484E-10 v2rhoa2 = -0.241619051515E-03 v2rhoab = -0.112346542070E-05 v2rhob2 = -0.241619051515E-03 v2rhoasigmaaa = -0.236807848312E-14 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.103643848618E-15 v2rhobsigmaaa = -0.103643848618E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.236807848312E-14 v2sigmaaa2 = -0.326637840524E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.991320544270E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.326637840524E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.263836067044E+07 vrhoa = -0.367755393609E+02 vrhob = -0.367755393609E+02 vsigmaaa = -0.373036965257E-09 vsigmaab = 0.000000000000E+00 vsigmabb = -0.373036965257E-09 v2rhoa2 = -0.299265712517E-03 v2rhoab = -0.843586670788E-06 v2rhob2 = -0.299265712517E-03 v2rhoasigmaaa = 0.246011190040E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.245769261360E-15 v2rhobsigmaaa = -0.245769261360E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.246011190040E-13 v2sigmaaa2 = -0.849220321835E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.118968445017E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.849220321835E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.138192666310E+00 vrhoa = -0.570509273216E+00 vrhob = -0.570509273216E+00 vsigmaaa = -0.122857347126E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.122857347126E-01 v2rhoa2 = -0.161785658658E+01 v2rhoab = -0.808357504126E-01 v2rhob2 = -0.161785658658E+01 v2rhoasigmaaa = 0.218110115545E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.399133678697E-01 v2rhobsigmaaa = -0.399133678697E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.218110115545E+00 v2sigmaaa2 = -0.417066032282E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.164814282536E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.417066032282E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.418038878824E+01 vrhoa = -0.158675281989E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.700961218120E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.149247871482E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.166818046950E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.417809892990E+01 vrhoa = -0.158771442133E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.646873616057E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.148621890630E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.151648889817E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.338968277384E+01 vrhoa = -0.148037079510E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.130941748015E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196777996208E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.746992879141E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.207113047071E-01 vrhoa = -0.283511334955E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.884555811863E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.730372913656E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.280300192626E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.582235697295E+03 vrhoa = -0.413300492328E+01 vrhob = -0.409712425677E+01 vsigmaaa = -0.385412061844E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.398447260964E-05 v2rhoa2 = -0.356656612473E-01 v2rhoab = -0.270385252736E-03 v2rhob2 = -0.366419564686E-01 v2rhoasigmaaa = 0.125227314034E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.289882247746E-08 v2rhobsigmaaa = -0.297877911508E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.129614634649E-06 v2sigmaaa2 = -0.405687855888E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.274068863909E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.410408282319E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.218517855592E+03 vrhoa = -0.315144677134E+01 vrhob = -0.307838404544E+01 vsigmaaa = -0.111279284316E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.119525885342E-04 v2rhoa2 = -0.643335334172E-01 v2rhoab = -0.833468570198E-03 v2rhob2 = -0.683613115081E-01 v2rhoasigmaaa = 0.718272745120E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.141663375440E-07 v2rhobsigmaaa = -0.156945665894E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.763766415109E-06 v2sigmaaa2 = -0.641610473457E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.487629191388E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.631823315747E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.100551545376E+00 vrhoa = -0.527793228850E+00 vrhob = -0.431613215933E+00 vsigmaaa = -0.135704869089E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.301033389749E-01 v2rhoa2 = -0.204853887925E+01 v2rhoab = -0.541385678705E+00 v2rhob2 = -0.154042501825E+01 v2rhoasigmaaa = 0.321398875196E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.409644072387E-01 v2rhobsigmaaa = -0.115131756157E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.182100003683E+00 v2sigmaaa2 = -0.734724120260E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.906038433225E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.178683670736E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.373013678572E-01 vrhoa = -0.473435283691E+00 vrhob = -0.361218005149E+00 vsigmaaa = 0.359020337111E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.131562766064E+00 v2rhoa2 = -0.197163572369E+01 v2rhoab = -0.394067363450E+00 v2rhob2 = -0.370899186139E+01 v2rhoasigmaaa = 0.156172632966E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.176766532605E+00 v2rhobsigmaaa = -0.590470328251E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.482372899310E+01 v2sigmaaa2 = -0.164476348552E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.199814672180E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.153004163905E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.288118800455E+03 vrhoa = -0.387190976620E+01 vrhob = -0.384674293206E+01 vsigmaaa = -0.926017812730E-07 vsigmaab = 0.000000000000E+00 vsigmabb = -0.304958432502E-06 v2rhoa2 = -0.256948221686E-01 v2rhoab = -0.733123919164E-03 v2rhob2 = -0.261082512764E-01 v2rhoasigmaaa = 0.195378863405E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.105014757198E-07 v2rhobsigmaaa = -0.104126275098E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.208542970255E-06 v2sigmaaa2 = -0.333446383368E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.743086872059E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.337634056804E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.217269650543E+03 vrhoa = -0.358742354350E+01 vrhob = -0.358780399244E+01 vsigmaaa = -0.224156645788E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.219670356594E-05 v2rhoa2 = -0.307463012095E-01 v2rhoab = -0.835295229330E-03 v2rhob2 = -0.307208431786E-01 v2rhoasigmaaa = 0.360597817952E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.201387569030E-07 v2rhobsigmaaa = -0.200238092690E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.360137201462E-06 v2sigmaaa2 = -0.428294481895E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.172421451059E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.434505830110E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.947215032653E-01 vrhoa = -0.520331942477E+00 vrhob = -0.465584076796E+00 vsigmaaa = -0.161487029513E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.280975332438E-01 v2rhoa2 = -0.209729480584E+01 v2rhoab = -0.227139588634E+00 v2rhob2 = -0.266112764097E+01 v2rhoasigmaaa = 0.377472761787E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.216289107274E-01 v2rhobsigmaaa = -0.619734366494E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.471758901127E+00 v2sigmaaa2 = -0.909660076372E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.271516902447E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.484173038134E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.221643846362E-01 vrhoa = -0.398051966421E+00 vrhob = -0.323916098220E+00 vsigmaaa = -0.227465906976E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.150020244938E+00 v2rhoa2 = -0.294341508627E+01 v2rhoab = -0.779076273200E+00 v2rhob2 = -0.247003061591E+01 v2rhoasigmaaa = 0.262406095188E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.225315294332E+00 v2rhobsigmaaa = -0.118872618470E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.231832540263E+01 v2sigmaaa2 = -0.916949124493E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.382784516099E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.575406401616E+01 libxc-2.0.2/testsuite/df_repo/lda_x.data0000644000100100017530000004705312167202400015121 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.377592720836E+01 vrhoa = -0.148075576798E+01 vrhob = -0.148075576798E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.290344268232E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.290344268232E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.319555819038E+01 vrhoa = -0.142024808461E+01 vrhob = -0.142024808461E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.315610685470E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.315610685470E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.728453690414E-01 vrhoa = -0.551858856374E+00 vrhob = -0.551858856374E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.209037445596E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.209037445596E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.407494475320E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.279488666200E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666200E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.407494475320E+05 vrhoa = -0.150923879748E+02 vrhob = -0.150923879748E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.279488666200E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.279488666200E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.348271841145E+05 vrhoa = -0.145113267144E+02 vrhob = -0.145113267144E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.302319306550E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.302319306550E-02 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.308832394647E+00 vrhoa = -0.791877934993E+00 vrhob = -0.791877934993E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.101522812179E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.101522812179E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.370503980143E+07 vrhoa = -0.466042742318E+02 vrhob = -0.466042742318E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.293108642967E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.293108642967E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.315661921284E+07 vrhoa = -0.447747406077E+02 vrhob = -0.447747406077E+02 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.317551351828E-03 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.317551351828E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.148324672136E+00 vrhoa = -0.659220765051E+00 vrhob = -0.659220765051E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.146493503345E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.146493503345E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.494484233083E+01 vrhoa = -0.188374945936E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.179404710416E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.402615103023E+01 vrhoa = -0.178940045788E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.198822273098E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.208913119508E-01 vrhoa = -0.480260044845E+00 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.276011520026E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.657615683804E+03 vrhoa = -0.539020244480E+01 vrhob = -0.536820137364E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.219113920520E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.220913636775E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.241948147838E+03 vrhoa = -0.420747936684E+01 vrhob = -0.417120618800E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.359613621097E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.365895279649E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.101616142698E+00 vrhoa = -0.628513933519E+00 vrhob = -0.566119777958E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.161157418851E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.198638518582E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.400731073431E-01 vrhoa = -0.530109182127E+00 vrhob = -0.389751405963E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.226542385525E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.419087533293E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.338253135027E+03 vrhoa = -0.457078149734E+01 vrhob = -0.454010418713E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.304718766489E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.308850624975E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.254588260307E+03 vrhoa = -0.424313767179E+01 vrhob = -0.424313767179E+01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.353594805982E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.353594805982E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.982681500273E-01 vrhoa = -0.611966348389E+00 vrhob = -0.575882382297E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.169990652330E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.191960794099E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.230346081831E-01 vrhoa = -0.450900660715E+00 vrhob = -0.362783167860E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.313125458830E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = -0.483710890480E+01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-2.0.2/testsuite/df_repo/gga_xc_b97_1.data0000644000100100017530000004671512167202400016167 00000000000000 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.312832568140E+01 vrhoa = -0.121690541305E+01 vrhob = -0.121690541305E+01 vsigmaaa = -0.100399536632E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.100399536632E-01 v2rhoa2 = -0.214536247161E+00 v2rhoab = -0.174608242404E-01 v2rhob2 = -0.214536247161E+00 v2rhoasigmaaa = 0.909025783282E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.265872039526E-04 v2rhobsigmaaa = -0.265872039526E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.909025783282E-02 v2sigmaaa2 = 0.178043409318E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.948034520398E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.178043409318E-02 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.315789200487E+01 vrhoa = -0.120676732119E+01 vrhob = -0.120676732119E+01 vsigmaaa = -0.750503620383E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.750503620383E-02 v2rhoa2 = -0.222938593952E+00 v2rhoab = -0.173529222845E-01 v2rhob2 = -0.222938593952E+00 v2rhoasigmaaa = 0.346318176127E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.280404161778E-04 v2rhobsigmaaa = -0.280404161778E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.346318176127E-02 v2sigmaaa2 = 0.123840841708E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.934922314118E-06 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.123840841708E-02 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.280122880144E+01 vrhoa = -0.117956375094E+01 vrhob = -0.117956375094E+01 vsigmaaa = -0.800163391873E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.800163391873E-03 v2rhoa2 = -0.292163963549E+00 v2rhoab = -0.155709222034E-01 v2rhob2 = -0.292163963549E+00 v2rhoasigmaaa = 0.101889939003E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.700396269497E-04 v2rhobsigmaaa = -0.700396269497E-04 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.101889939003E-02 v2sigmaaa2 = -0.583524276110E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.106876571795E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.583524276110E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.718407332534E-01 vrhoa = -0.446325133650E+00 vrhob = -0.446325133650E+00 vsigmaaa = -0.349798471321E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.349798471321E-01 v2rhoa2 = -0.216116225846E+01 v2rhoab = -0.356664217787E+00 v2rhob2 = -0.216116225846E+01 v2rhoasigmaaa = 0.399884763528E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.186984490590E-01 v2rhobsigmaaa = -0.186984490590E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.399884763528E+00 v2sigmaaa2 = 0.712955256126E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.347357634486E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.712955256126E-02 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.324521835647E+05 vrhoa = -0.119986308725E+02 vrhob = -0.119986308725E+02 vsigmaaa = -0.246915467734E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.246915467734E-06 v2rhoa2 = -0.218293471525E-02 v2rhoab = -0.265958605773E-04 v2rhob2 = -0.218293471525E-02 v2rhoasigmaaa = 0.205246310613E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.395277806083E-12 v2rhobsigmaaa = -0.395277806083E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.205246310613E-09 v2sigmaaa2 = 0.253922742748E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.132668819253E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.253922742748E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.324521878114E+05 vrhoa = -0.119986291109E+02 vrhob = -0.119986291109E+02 vsigmaaa = -0.246913283015E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.246913283015E-06 v2rhoa2 = -0.218293717240E-02 v2rhoab = -0.265958528674E-04 v2rhob2 = -0.218293717240E-02 v2rhoasigmaaa = 0.205241135381E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.395278820076E-12 v2rhobsigmaaa = -0.395278820076E-12 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.205241135381E-09 v2sigmaaa2 = 0.253918604490E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.132668738976E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.253918604490E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.287181980307E+05 vrhoa = -0.112744809449E+02 vrhob = -0.112744809449E+02 vsigmaaa = -0.107105699267E-06 vsigmaab = 0.000000000000E+00 vsigmabb = -0.107105699267E-06 v2rhoa2 = -0.285257801594E-02 v2rhoab = -0.237248611115E-04 v2rhob2 = -0.285257801594E-02 v2rhoasigmaaa = 0.912426804471E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.103024818554E-11 v2rhobsigmaaa = -0.103024818554E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.912426804471E-10 v2sigmaaa2 = -0.516977868651E-18 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.153846342996E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.516977868651E-18 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.278599054128E+00 vrhoa = -0.686442624007E+00 vrhob = -0.686442624007E+00 vsigmaaa = -0.580571734957E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.580571734957E-02 v2rhoa2 = -0.819768524076E+00 v2rhoab = -0.802320062166E-01 v2rhob2 = -0.819768524076E+00 v2rhoasigmaaa = 0.361488479843E-01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.594591394367E-02 v2rhobsigmaaa = -0.594591394367E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.361488479843E-01 v2sigmaaa2 = -0.402317304883E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.186741617991E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.402317304883E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.293532064808E+07 vrhoa = -0.368957405871E+02 vrhob = -0.368957405871E+02 vsigmaaa = -0.173019183681E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.173019183681E-08 v2rhoa2 = -0.230441211597E-03 v2rhoab = -0.107384569545E-05 v2rhob2 = -0.230441211597E-03 v2rhoasigmaaa = 0.470137481962E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.581176767990E-16 v2rhobsigmaaa = -0.581176767990E-16 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.470137481962E-13 v2sigmaaa2 = 0.134988294027E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.702265634409E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.134988294027E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.257916052470E+07 vrhoa = -0.345152953253E+02 vrhob = -0.345152953253E+02 vsigmaaa = -0.123279011100E-08 vsigmaab = 0.000000000000E+00 vsigmabb = -0.123279011100E-08 v2rhoa2 = -0.300165721130E-03 v2rhoab = -0.963325888063E-06 v2rhob2 = -0.300165721130E-03 v2rhoasigmaaa = 0.351499640706E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.152433182784E-15 v2rhobsigmaaa = -0.152433182784E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.351499640706E-13 v2sigmaaa2 = -0.222135813014E-24 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.837208407229E-25 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.222135813014E-24 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.138035126924E+00 vrhoa = -0.557828495819E+00 vrhob = -0.557828495819E+00 vsigmaaa = -0.165681306559E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.165681306559E-01 v2rhoa2 = -0.170018315928E+01 v2rhoab = -0.113873975887E+00 v2rhob2 = -0.170018315928E+01 v2rhoasigmaaa = 0.263647924088E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.242906472012E-01 v2rhobsigmaaa = -0.242906472012E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.263647924088E+00 v2sigmaaa2 = -0.487443175028E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.114478199072E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.487443175028E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.391633636807E+01 vrhoa = -0.149112910862E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.328678292843E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.141750332201E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.840299085946E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.392704289078E+01 vrhoa = -0.148678050195E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.301605851914E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.144498266919E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.754032075773E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.335380641208E+01 vrhoa = -0.142561845802E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.332793535392E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.186366124360E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.263206044080E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.208827482628E-01 vrhoa = -0.311624077131E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.777710644914E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.420412784365E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.295520734113E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.589421566154E+03 vrhoa = -0.393642849482E+01 vrhob = -0.390859395500E+01 vsigmaaa = -0.545772168417E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.554242621426E-05 v2rhoa2 = -0.280568360218E-01 v2rhoab = -0.405370536486E-03 v2rhob2 = -0.284222855750E-01 v2rhoasigmaaa = 0.825516585585E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.164615317273E-08 v2rhobsigmaaa = -0.170662304491E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.834939667850E-07 v2sigmaaa2 = 0.225224688659E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.187066630180E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.314017300670E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.222140373007E+03 vrhoa = -0.303653930163E+01 vrhob = -0.298589553368E+01 vsigmaaa = -0.143255582671E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147456283407E-04 v2rhoa2 = -0.469336647195E-01 v2rhoab = -0.106349512094E-02 v2rhob2 = -0.478880580375E-01 v2rhoasigmaaa = 0.420323479049E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.705381952685E-08 v2rhobsigmaaa = -0.817189771836E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.419973560009E-06 v2sigmaaa2 = 0.915989049218E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.327645904343E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.134648643849E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.100835011256E+00 vrhoa = -0.512830248996E+00 vrhob = -0.464589214466E+00 vsigmaaa = -0.197666044769E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.248490695040E-01 v2rhoa2 = -0.198123304745E+01 v2rhoab = -0.494438847835E+00 v2rhob2 = 0.277674953108E+00 v2rhoasigmaaa = 0.310520086067E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.390854677254E-01 v2rhobsigmaaa = 0.230337337582E-02 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.158141563936E+00 v2sigmaaa2 = -0.498790831187E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.547276473162E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.645119035857E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.369523332640E-01 vrhoa = -0.448012336265E+00 vrhob = -0.358233143589E+00 vsigmaaa = -0.972541193828E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.137323022891E+00 v2rhoa2 = -0.903203590016E+00 v2rhoab = -0.409791077214E+00 v2rhob2 = -0.378677620428E+01 v2rhoasigmaaa = -0.540361574980E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.158955937027E-01 v2rhobsigmaaa = -0.382448679335E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.532410185357E+01 v2sigmaaa2 = 0.508701617857E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.139380015420E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.114059942270E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.279016013089E+03 vrhoa = -0.365864521472E+01 vrhob = -0.363685328006E+01 vsigmaaa = -0.146463030072E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.145123212043E-04 v2rhoa2 = -0.223646085559E-01 v2rhoab = -0.730564232170E-03 v2rhob2 = -0.226853726928E-01 v2rhoasigmaaa = -0.143977544024E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.624389697441E-08 v2rhobsigmaaa = -0.621525379269E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.135904777044E-06 v2sigmaaa2 = 0.941696803336E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.525334477526E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.913647444686E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.211593869025E+03 vrhoa = -0.340647365897E+01 vrhob = -0.340653252022E+01 vsigmaaa = -0.147129784976E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147792635880E-04 v2rhoa2 = -0.271018607063E-01 v2rhoab = -0.856789135223E-03 v2rhob2 = -0.270500609987E-01 v2rhoasigmaaa = 0.506264169864E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.122095881286E-07 v2rhobsigmaaa = -0.121284261343E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.427432995854E-07 v2sigmaaa2 = 0.663662442578E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.121742991521E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.686510680313E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.952046150814E-01 vrhoa = -0.506217965758E+00 vrhob = -0.464894398560E+00 vsigmaaa = -0.224231703510E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.297364236063E-01 v2rhoa2 = -0.204102496098E+01 v2rhoab = -0.256875625600E+00 v2rhob2 = -0.165521590713E+01 v2rhoasigmaaa = 0.369601684037E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.488318891851E-02 v2rhobsigmaaa = -0.340705477668E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.187902398037E+00 v2sigmaaa2 = -0.641918954882E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.181931902162E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.347092043431E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.221447108929E-01 vrhoa = -0.396378943321E+00 vrhob = -0.326538824980E+00 vsigmaaa = -0.264639827171E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.144678049892E+00 v2rhoa2 = -0.313621413064E+01 v2rhoab = -0.785373708088E+00 v2rhob2 = -0.353191365040E+00 v2rhoasigmaaa = 0.365776937952E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.390252548108E+00 v2rhobsigmaaa = -0.706328139980E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.321749638206E+01 v2sigmaaa2 = -0.138277289570E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.258372320451E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.183010304921E+02 libxc-2.0.2/testsuite/df_repo/lda_c_vwn.data0000644000100100017530000004705312167202400015766 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.278978177367E+00 vrhoa = -0.907896301530E-01 vrhob = -0.907896301530E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129443214985E-01 v2rhoab = -0.182559901422E-01 v2rhob2 = 0.129443214985E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.278978177367E+00 vrhoa = -0.907896301530E-01 vrhob = -0.907896301530E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129443214985E-01 v2rhoab = -0.182559901422E-01 v2rhob2 = 0.129443214985E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.242883397986E+00 vrhoa = -0.896613951966E-01 vrhob = -0.896613951966E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.144649744464E-01 v2rhoab = -0.204638346911E-01 v2rhob2 = 0.144649744464E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.101483720780E-01 vrhoa = -0.653289336535E-01 vrhob = -0.653289336535E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.171179303519E+00 v2rhoab = -0.263237442473E+00 v2rhob2 = 0.171179303519E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.532741477023E+03 vrhoa = -0.157944671704E+00 vrhob = -0.157944671704E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.223669588268E-04 v2rhoab = -0.279504750065E-04 v2rhob2 = 0.223669588268E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.532741477023E+03 vrhoa = -0.157944671704E+00 vrhob = -0.157944671704E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.223669588268E-04 v2rhoab = -0.279504750065E-04 v2rhob2 = 0.223669588268E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.469795648279E+03 vrhoa = -0.156761418492E+00 vrhob = -0.156761418492E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.249624818738E-04 v2rhoab = -0.312385564000E-04 v2rhob2 = 0.249624818738E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.344300981310E-01 vrhoa = -0.743196778205E-01 vrhob = -0.743196778205E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.673517043262E-01 v2rhoab = -0.999958453856E-01 v2rhob2 = 0.673517043262E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.193016440590E+05 vrhoa = -0.192271893744E+00 vrhob = -0.192271893744E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.934975367062E-06 v2rhoab = -0.112791439004E-05 v2rhob2 = 0.934975367062E-06 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.170016041806E+05 vrhoa = -0.191043581788E+00 vrhob = -0.191043581788E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.104726097228E-05 v2rhoab = -0.126473945017E-05 v2rhob2 = 0.104726097228E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.185432270230E-01 vrhoa = -0.697024933328E-01 vrhob = -0.697024933328E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.108356325631E+00 v2rhoab = -0.163679368941E+00 v2rhob2 = 0.108356325631E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149673920800E+00 vrhoa = -0.471789714951E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130468710291E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149673920800E+00 vrhoa = -0.471789714951E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130468710291E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.126255646553E+00 vrhoa = -0.464766057364E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.151540949651E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.151940115037E-02 vrhoa = -0.297993118612E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.663179036789E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.191815088538E+02 vrhoa = -0.126816376070E+00 vrhob = -0.127719732599E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.386783435451E-03 v2rhoab = -0.511451913589E-03 v2rhob2 = 0.397050991054E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.851077910672E+01 vrhoa = -0.119099058995E+00 vrhob = -0.120906044904E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.756836181702E-03 v2rhoab = -0.102861281830E-02 v2rhob2 = 0.800136175083E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.132928938310E-01 vrhoa = -0.615913447654E-01 vrhob = -0.739125478228E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.963811005993E-01 v2rhoab = -0.210790984367E+00 v2rhob2 = 0.193655360428E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.551636081757E-02 vrhoa = -0.482590171567E-01 vrhob = -0.811494055217E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.864399166736E-01 v2rhoab = -0.417632287561E+00 v2rhob2 = 0.710228207528E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.111786110384E+02 vrhoa = -0.121711427226E+00 vrhob = -0.123144247973E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.605386382334E-03 v2rhoab = -0.814117737252E-03 v2rhob2 = 0.632128050135E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.887177858837E+01 vrhoa = -0.120365709995E+00 vrhob = -0.120365709995E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.751587360250E-03 v2rhoab = -0.992735036010E-03 v2rhob2 = 0.751587360250E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.130284832590E-01 vrhoa = -0.637104594188E-01 vrhob = -0.708674029459E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.114871866539E+00 v2rhoab = -0.215499991137E+00 v2rhob2 = 0.172160006882E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.360439923610E-02 vrhoa = -0.488659901421E-01 vrhob = -0.708954619404E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.164372114971E+00 v2rhoab = -0.574640089589E+00 v2rhob2 = 0.724506769540E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-2.0.2/testsuite/df_repo/gga_xc_hcth_93.data0000644000100100017530000004705312167202400016603 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.426183502856E+01 vrhoa = -0.166232660647E+01 vrhob = -0.166232660647E+01 vsigmaaa = 0.112801359159E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.112801359159E-02 v2rhoa2 = -0.306600170285E+00 v2rhoab = -0.133369199751E-01 v2rhob2 = -0.306600170285E+00 v2rhoasigmaaa = -0.739529602307E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.113047000726E-03 v2rhobsigmaaa = -0.113047000726E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.739529602307E-03 v2sigmaaa2 = -0.271603541107E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.225327168974E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.271603541107E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.425802985156E+01 vrhoa = -0.166376331486E+01 vrhob = -0.166376331486E+01 vsigmaaa = 0.111796673488E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.111796673488E-02 v2rhoa2 = -0.305092543558E+00 v2rhoab = -0.128815389739E-01 v2rhob2 = -0.305092543558E+00 v2rhoasigmaaa = -0.740607378614E-03 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.116485588479E-03 v2rhobsigmaaa = -0.116485588479E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.740607378614E-03 v2sigmaaa2 = 0.103229323196E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.221481985791E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.103229323196E-05 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.356705319001E+01 vrhoa = -0.157380190683E+01 vrhob = -0.157380190683E+01 vsigmaaa = -0.596739702854E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.596739702854E-05 v2rhoa2 = -0.427612659000E+00 v2rhoab = 0.684755783987E-03 v2rhob2 = -0.427612659000E+00 v2rhoasigmaaa = 0.148448513819E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.225134022014E-03 v2rhobsigmaaa = -0.225134022014E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.148448513819E-02 v2sigmaaa2 = -0.206835676652E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.232918758649E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.206835676652E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.890495584473E-01 vrhoa = -0.544642875548E+00 vrhob = -0.544642875548E+00 vsigmaaa = -0.457174363667E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.457174363667E-01 v2rhoa2 = -0.488490804700E+01 v2rhoab = -0.228893913486E-01 v2rhob2 = -0.488490804700E+01 v2rhoasigmaaa = 0.126318550023E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.132745497976E+00 v2rhobsigmaaa = -0.132745497976E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.126318550023E+01 v2sigmaaa2 = -0.234864343728E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.675438346398E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.234864343728E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.448027736363E+05 vrhoa = -0.165747411950E+02 vrhob = -0.165747411950E+02 vsigmaaa = 0.122656405696E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.122656405696E-06 v2rhoa2 = -0.303773196098E-02 v2rhoab = -0.203144398726E-04 v2rhob2 = -0.303773196098E-02 v2rhoasigmaaa = -0.886074410839E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.168069461188E-11 v2rhobsigmaaa = -0.168069461188E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.886074410839E-10 v2sigmaaa2 = -0.186479577969E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.315324904421E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.186479577969E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.448027715268E+05 vrhoa = -0.165747419714E+02 vrhob = -0.165747419714E+02 vsigmaaa = 0.122656248048E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.122656248048E-06 v2rhoa2 = -0.303773099159E-02 v2rhoab = -0.203144070905E-04 v2rhob2 = -0.303773099159E-02 v2rhoasigmaaa = -0.886070879227E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.168069702192E-11 v2rhobsigmaaa = -0.168069702192E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.886070879227E-10 v2sigmaaa2 = -0.186475496558E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.315324668463E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.186475496558E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.376027361257E+05 vrhoa = -0.159530964843E+02 vrhob = -0.159530964843E+02 vsigmaaa = 0.499653496536E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.499653496536E-07 v2rhoa2 = -0.380550483444E-02 v2rhoab = 0.484146859610E-06 v2rhob2 = -0.380550483444E-02 v2rhoasigmaaa = 0.824134553702E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.332952675534E-11 v2rhobsigmaaa = -0.332952675534E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.824134553702E-10 v2sigmaaa2 = -0.196726960197E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.338798045620E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.196726960197E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.351221009652E+00 vrhoa = -0.888121877052E+00 vrhob = -0.888121877052E+00 vsigmaaa = -0.147229756841E-02 vsigmaab = 0.000000000000E+00 vsigmabb = -0.147229756841E-02 v2rhoa2 = -0.134940814291E+01 v2rhoab = -0.108123594480E-01 v2rhob2 = -0.134940814291E+01 v2rhoasigmaaa = 0.102656027402E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.195734608747E-01 v2rhobsigmaaa = -0.195734608747E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.102656027402E+00 v2sigmaaa2 = -0.280342735949E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.412301704699E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.280342735949E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.405960372963E+07 vrhoa = -0.510399672925E+02 vrhob = -0.510399672925E+02 vsigmaaa = 0.137440710662E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.137440710662E-08 v2rhoa2 = -0.319698379167E-03 v2rhoab = -0.820224399619E-06 v2rhob2 = -0.319698379167E-03 v2rhoasigmaaa = -0.342414050472E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.247112447506E-15 v2rhobsigmaaa = -0.247112447506E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.342414050472E-13 v2sigmaaa2 = -0.242876811647E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.166913254564E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.242876811647E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.339496253738E+07 vrhoa = -0.491931435255E+02 vrhob = -0.491931435255E+02 vsigmaaa = 0.648277989884E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.648277989884E-09 v2rhoa2 = -0.391607160600E-03 v2rhoab = 0.902620715289E-08 v2rhob2 = -0.391607160600E-03 v2rhoasigmaaa = 0.266150650852E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.493771595655E-15 v2rhobsigmaaa = -0.493771595655E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.266150650852E-13 v2sigmaaa2 = -0.270936859522E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.184950665683E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.270936859522E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.171916422170E+00 vrhoa = -0.713628199022E+00 vrhob = -0.713628199022E+00 vsigmaaa = -0.144169056592E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.144169056592E-01 v2rhoa2 = -0.251950313836E+01 v2rhoab = 0.758251991343E-01 v2rhob2 = -0.251950313836E+01 v2rhoasigmaaa = 0.389423518238E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.751679973516E-01 v2rhobsigmaaa = -0.751679973516E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.389423518238E+00 v2sigmaaa2 = -0.840797973397E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.232970614926E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.840797973397E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.543907597540E+01 vrhoa = -0.206983403049E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.557115573848E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.196415920834E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.157974405718E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.543718939135E+01 vrhoa = -0.207055597598E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.553036007636E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195935090970E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.878476728920E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.434938858930E+01 vrhoa = -0.195569726015E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.142246104866E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.260209510633E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.165108737393E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.260656445211E-01 vrhoa = -0.365166873568E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.106513084771E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.819172365319E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.173619601252E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.725379115965E+03 vrhoa = -0.534614963159E+01 vrhob = -0.529038256257E+01 vsigmaaa = -0.358005117459E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.380056446753E-05 v2rhoa2 = -0.547126219394E-01 v2rhoab = 0.331851582522E-03 v2rhob2 = -0.561612374075E-01 v2rhoasigmaaa = 0.211812533725E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.550352582102E-08 v2rhobsigmaaa = -0.558043849973E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.218122282394E-06 v2sigmaaa2 = -0.962162060193E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.364084856597E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.962755909353E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.271499130108E+03 vrhoa = -0.403050062341E+01 vrhob = -0.391760261739E+01 vsigmaaa = -0.117891187316E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.131606478805E-04 v2rhoa2 = -0.976555990047E-01 v2rhoab = 0.410901913852E-03 v2rhob2 = -0.102701021106E+00 v2rhoasigmaaa = 0.117376271770E-05 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.296010716633E-07 v2rhobsigmaaa = -0.311641736390E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.122140816601E-05 v2sigmaaa2 = -0.139823022321E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.631643128415E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.132804820251E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.126306410966E+00 vrhoa = -0.665248513940E+00 vrhob = -0.494790254792E+00 vsigmaaa = -0.169820789182E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.444715522815E-01 v2rhoa2 = -0.321934092349E+01 v2rhoab = -0.306214337751E+00 v2rhob2 = -0.235046602502E+01 v2rhoasigmaaa = 0.575272114659E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.619670865786E-02 v2rhobsigmaaa = -0.465088582248E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.240484241604E+00 v2sigmaaa2 = -0.136114020029E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.120567968744E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.494006571666E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.467550215963E-01 vrhoa = -0.604812590905E+00 vrhob = -0.413805622597E+00 vsigmaaa = 0.578789203445E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.240453086688E+00 v2rhoa2 = -0.252163647108E+01 v2rhoab = -0.124967183765E+00 v2rhob2 = -0.741841255320E+01 v2rhoasigmaaa = 0.104875139561E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.850997001294E+00 v2rhobsigmaaa = -0.101836891441E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.124868933343E+02 v2sigmaaa2 = -0.140939691804E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.289447742971E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.900853676292E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.372353595742E+03 vrhoa = -0.508055573091E+01 vrhob = -0.504781046793E+01 vsigmaaa = 0.107154101887E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.107131591854E-04 v2rhoa2 = -0.328807830078E-01 v2rhoab = -0.411751824651E-03 v2rhob2 = -0.334389244752E-01 v2rhoasigmaaa = -0.303373964272E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.231718695007E-07 v2rhobsigmaaa = -0.228533807090E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.107933923937E-07 v2sigmaaa2 = -0.399282165365E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.121680895464E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.430192218415E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.279578389357E+03 vrhoa = -0.471709650708E+01 vrhob = -0.471736061868E+01 vsigmaaa = 0.108895229339E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.109752202727E-04 v2rhoa2 = -0.398525328883E-01 v2rhoab = -0.370354586162E-03 v2rhob2 = -0.398026080843E-01 v2rhoasigmaaa = 0.223838195745E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.429325168784E-07 v2rhobsigmaaa = -0.427471799530E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.218692512984E-06 v2sigmaaa2 = -0.826593898471E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.278005388095E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.831754765126E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.118202281299E+00 vrhoa = -0.649626721795E+00 vrhob = -0.550880566949E+00 vsigmaaa = -0.208103108865E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.422571437775E-01 v2rhoa2 = -0.335614626485E+01 v2rhoab = 0.677450262331E-02 v2rhob2 = -0.435762103327E+01 v2rhoasigmaaa = 0.687584936504E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.712070704012E-01 v2rhobsigmaaa = -0.113628430335E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.807149241077E+00 v2sigmaaa2 = -0.173908645103E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.350767969911E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.730972322203E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.277807919403E-01 vrhoa = -0.504997712086E+00 vrhob = -0.359292808905E+00 vsigmaaa = -0.217551104209E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.279077046902E+00 v2rhoa2 = -0.421574010719E+01 v2rhoab = -0.262905164821E+00 v2rhob2 = -0.652587072204E+01 v2rhoasigmaaa = 0.429705676606E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.819589539779E+00 v2rhobsigmaaa = -0.199692351190E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.867796631002E+01 v2sigmaaa2 = -0.139733659282E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.498509436820E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.118695103645E+02 libxc-2.0.2/testsuite/df_repo/hyb_gga_xc_b3lyp.data0000644000100100017530000004705312167202400017235 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.323236848314E+01 vrhoa = -0.125186680903E+01 vrhob = -0.125186680903E+01 vsigmaaa = -0.144159896521E-02 vsigmaab = 0.455761547380E-04 vsigmabb = -0.144159896521E-02 v2rhoa2 = -0.218336878948E+00 v2rhoab = -0.165375839434E-01 v2rhob2 = -0.218336878948E+00 v2rhoasigmaaa = 0.105592839796E-02 v2rhoasigmaab = -0.236203506407E-04 v2rhoasigmabb = 0.657036117021E-04 v2rhobsigmaaa = 0.657036117021E-04 v2rhobsigmaab = -0.236203506407E-04 v2rhobsigmabb = 0.105592839796E-02 v2sigmaaa2 = 0.182480573750E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.182480573750E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.323714327026E+01 vrhoa = -0.125005562910E+01 vrhob = -0.125005562910E+01 vsigmaaa = -0.141357814083E-02 vsigmaab = 0.455761547380E-04 vsigmabb = -0.141357814083E-02 v2rhoa2 = -0.220535209854E+00 v2rhoab = -0.167224803305E-01 v2rhob2 = -0.220535209854E+00 v2rhoasigmaaa = 0.993868359460E-03 v2rhoasigmaab = -0.236203506407E-04 v2rhoasigmabb = 0.657036117021E-04 v2rhobsigmaaa = 0.657036117021E-04 v2rhobsigmaab = -0.236203506407E-04 v2rhobsigmabb = 0.993868359460E-03 v2sigmaaa2 = 0.150310955024E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.150310955024E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.284301452788E+01 vrhoa = -0.116897854637E+01 vrhob = -0.116897854637E+01 vsigmaaa = -0.127654157835E-02 vsigmaab = 0.568120340362E-04 vsigmabb = -0.127654157835E-02 v2rhoa2 = -0.264800968146E+00 v2rhoab = -0.246962380202E-01 v2rhob2 = -0.264800968146E+00 v2rhoasigmaaa = 0.605149740433E-03 v2rhoasigmaab = -0.333125831681E-04 v2rhoasigmabb = 0.899525589269E-04 v2rhobsigmaaa = 0.899525589269E-04 v2rhobsigmaab = -0.333125831681E-04 v2rhobsigmabb = 0.605149740433E-03 v2sigmaaa2 = 0.667366853939E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.667366853939E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.734765385895E-01 vrhoa = -0.471179307798E+00 vrhob = -0.471179307798E+00 vsigmaaa = -0.335031909041E-01 vsigmaab = 0.709874878725E-02 vsigmabb = -0.335031909041E-01 v2rhoa2 = -0.119087356581E+01 v2rhoab = -0.461994975007E+00 v2rhob2 = -0.119087356581E+01 v2rhoasigmaaa = -0.123500815668E-01 v2rhoasigmaab = -0.654451937611E-01 v2rhoasigmabb = 0.868364651756E-01 v2rhobsigmaaa = 0.868364651756E-01 v2rhobsigmaab = -0.654451937611E-01 v2rhobsigmabb = -0.123500815668E-01 v2sigmaaa2 = 0.159379207669E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.159379207669E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.329091638490E+05 vrhoa = -0.121623185279E+02 vrhob = -0.121623185279E+02 vsigmaaa = -0.137670025981E-06 vsigmaab = 0.211226609041E-09 vsigmabb = -0.137670025981E-06 v2rhoa2 = -0.221830902630E-02 v2rhoab = -0.188590666589E-04 v2rhob2 = -0.221830902630E-02 v2rhoasigmaaa = 0.101015443866E-09 v2rhoasigmaab = -0.101154717316E-12 v2rhoasigmabb = 0.880291835026E-12 v2rhobsigmaaa = 0.880291835026E-12 v2rhobsigmaab = -0.101154717316E-12 v2rhobsigmabb = 0.101015443866E-09 v2sigmaaa2 = 0.145185185089E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.145185185089E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.329091662150E+05 vrhoa = -0.121623176525E+02 vrhob = -0.121623176525E+02 vsigmaaa = -0.137669901131E-06 vsigmaab = 0.211226609041E-09 vsigmabb = -0.137669901131E-06 v2rhoa2 = -0.221831014637E-02 v2rhoab = -0.188590804811E-04 v2rhob2 = -0.221831014637E-02 v2rhoasigmaaa = 0.101015166421E-09 v2rhoasigmaab = -0.101154717316E-12 v2rhoasigmabb = 0.880291835026E-12 v2rhobsigmaaa = 0.880291835026E-12 v2rhobsigmaab = -0.101154717316E-12 v2rhobsigmabb = 0.101015166421E-09 v2sigmaaa2 = 0.145183686163E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.145183686163E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.291662692953E+05 vrhoa = -0.113556508147E+02 vrhob = -0.113556508147E+02 vsigmaaa = -0.125212508392E-06 vsigmaab = 0.258807836033E-09 vsigmabb = -0.125212508392E-06 v2rhoa2 = -0.274482776000E-02 v2rhoab = -0.302896659912E-04 v2rhob2 = -0.274482776000E-02 v2rhoasigmaaa = 0.681575421953E-10 v2rhoasigmaab = -0.139564478099E-12 v2rhoasigmabb = 0.120262598780E-11 v2rhobsigmaaa = 0.120262598780E-11 v2rhobsigmaab = -0.139564478099E-12 v2rhobsigmabb = 0.681575421953E-10 v2sigmaaa2 = 0.565478173007E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.565478173007E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.281966570096E+00 vrhoa = -0.675950257463E+00 vrhob = -0.675950257463E+00 vsigmaaa = -0.132396547866E-01 vsigmaab = 0.117685000648E-02 vsigmabb = -0.132396547866E-01 v2rhoa2 = -0.805530438829E+00 v2rhoab = -0.118106298362E+00 v2rhob2 = -0.805530438829E+00 v2rhoasigmaaa = 0.363141897451E-01 v2rhoasigmaab = -0.382783053810E-02 v2rhoasigmabb = 0.670327184932E-02 v2rhobsigmaaa = 0.670327184932E-02 v2rhobsigmaab = -0.382783053810E-02 v2rhobsigmabb = 0.363141897451E-01 v2sigmaaa2 = 0.830532973290E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.830532973290E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.297394905871E+07 vrhoa = -0.373790914295E+02 vrhob = -0.373790914295E+02 vsigmaaa = -0.151741774296E-08 vsigmaab = 0.661349905989E-12 vsigmabb = -0.151741774296E-08 v2rhoa2 = -0.233832366784E-03 v2rhoab = -0.693519389161E-06 v2rhob2 = -0.233832366784E-03 v2rhoasigmaaa = 0.380539524393E-13 v2rhoasigmaab = -0.105409669788E-16 v2rhoasigmabb = 0.110312423429E-15 v2rhobsigmaaa = 0.110312423429E-15 v2rhobsigmaab = -0.105409669788E-16 v2rhobsigmabb = 0.380539524393E-13 v2sigmaaa2 = 0.193156282710E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.193156282710E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.262386652992E+07 vrhoa = -0.348927955181E+02 vrhob = -0.348927955181E+02 vsigmaaa = -0.139622416354E-08 vsigmaab = 0.810227461136E-12 vsigmabb = -0.139622416354E-08 v2rhoa2 = -0.289681929857E-03 v2rhoab = -0.109149292582E-05 v2rhob2 = -0.289681929857E-03 v2rhoasigmaaa = 0.265777258573E-13 v2rhoasigmaab = -0.145695984127E-16 v2rhoasigmabb = 0.151867150707E-15 v2rhobsigmaaa = 0.151867150707E-15 v2rhobsigmaab = -0.145695984127E-16 v2rhobsigmabb = 0.265777258573E-13 v2sigmaaa2 = 0.781950966986E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.781950966986E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.141317331691E+00 vrhoa = -0.560497981293E+00 vrhob = -0.560497981293E+00 vsigmaaa = -0.221566363225E-01 vsigmaab = 0.295820080262E-02 vsigmabb = -0.221566363225E-01 v2rhoa2 = -0.110705643629E+01 v2rhoab = -0.230182661300E+00 v2rhob2 = -0.110705643629E+01 v2rhoasigmaaa = 0.561817966912E-01 v2rhoasigmaab = -0.163609821297E-01 v2rhoasigmabb = 0.248982600284E-01 v2rhobsigmaaa = 0.248982600284E-01 v2rhobsigmaab = -0.163609821297E-01 v2rhobsigmabb = 0.561817966912E-01 v2sigmaaa2 = 0.393918647938E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.393918647938E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.399892263115E+01 vrhoa = -0.152022926953E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.569059565191E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.143793255671E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.101564081636E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.400085169220E+01 vrhoa = -0.151949867012E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.565718309854E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.144275565036E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.951896165997E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.337825554312E+01 vrhoa = -0.140181476241E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.542857473158E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.183150035577E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.454347701768E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.208918715508E-01 vrhoa = -0.356452444497E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.563614622931E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.248689706230E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.497289960388E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.597657791792E+03 vrhoa = -0.410849174687E+01 vrhob = -0.408944405306E+01 vsigmaaa = -0.480994006130E-05 vsigmaab = 0.470705833739E-07 vsigmabb = -0.483282909871E-05 v2rhoa2 = -0.199799370665E-01 v2rhoab = -0.975401299409E-03 v2rhob2 = -0.200660427641E-01 v2rhoasigmaaa = 0.260989083811E-07 v2rhoasigmaab = -0.417456492670E-09 v2rhoasigmabb = 0.304958928738E-08 v2rhobsigmaaa = 0.311332607385E-08 v2rhobsigmaab = -0.605117741230E-09 v2rhobsigmabb = 0.258390382546E-07 v2sigmaaa2 = 0.305802669194E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.311732004758E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.224706205597E+03 vrhoa = -0.320409850337E+01 vrhob = -0.317368254169E+01 vsigmaaa = -0.121714301795E-04 vsigmaab = 0.178441892970E-06 vsigmabb = -0.122078926901E-04 v2rhoa2 = -0.317800393334E-01 v2rhoab = -0.225886606202E-02 v2rhob2 = -0.318134299631E-01 v2rhoasigmaaa = 0.112752322775E-06 v2rhoasigmaab = -0.271686374867E-08 v2rhoasigmabb = 0.213816335145E-07 v2rhobsigmaaa = 0.223467723370E-07 v2rhobsigmaab = -0.555234667672E-08 v2rhobsigmabb = 0.106009545608E-06 v2sigmaaa2 = 0.504534758146E-11 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.517448857581E-11 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.102364834001E+00 vrhoa = -0.520539483697E+00 vrhob = -0.505870943988E+00 vsigmaaa = -0.258581782652E-01 vsigmaab = 0.549392678215E-02 vsigmabb = -0.197777936291E-01 v2rhoa2 = -0.128917089285E+01 v2rhoab = -0.313272349310E+00 v2rhob2 = -0.341042522919E+00 v2rhoasigmaaa = 0.523813395958E-01 v2rhoasigmaab = -0.350608937430E-02 v2rhoasigmabb = 0.294447027718E-01 v2rhobsigmaaa = 0.593594411251E-01 v2rhobsigmaab = -0.879513086335E-01 v2rhobsigmabb = -0.101203673067E+00 v2sigmaaa2 = 0.534218945785E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.530748327798E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.370908948340E-01 vrhoa = -0.451012905270E+00 vrhob = -0.373868193934E+00 vsigmaaa = -0.833833556166E-01 vsigmaab = 0.302842221212E-01 vsigmabb = -0.144390664966E+00 v2rhoa2 = -0.176591577637E+01 v2rhoab = -0.519622735771E+00 v2rhob2 = -0.244487009873E+01 v2rhoasigmaaa = 0.104993242174E+01 v2rhoasigmaab = -0.393482201769E-01 v2rhoasigmabb = -0.128113035972E+00 v2rhobsigmaaa = 0.276123718282E+00 v2rhobsigmaab = -0.131376004203E+01 v2rhobsigmabb = 0.176232793556E+01 v2sigmaaa2 = 0.175699045569E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.152026875550E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.281521772558E+03 vrhoa = -0.369507027847E+01 vrhob = -0.367023184597E+01 vsigmaaa = -0.145690716360E-04 vsigmaab = 0.114039548301E-06 vsigmabb = -0.148744723017E-04 v2rhoa2 = -0.253527345932E-01 v2rhoab = -0.706072438256E-03 v2rhob2 = -0.257381602738E-01 v2rhoasigmaaa = 0.311415552822E-06 v2rhoasigmaab = -0.147803254770E-08 v2rhoasigmabb = 0.111574735738E-07 v2rhobsigmaaa = 0.115460511919E-07 v2rhobsigmaab = -0.262052086299E-08 v2rhobsigmabb = 0.322180557867E-06 v2sigmaaa2 = 0.110200710038E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.116700363054E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.213622104931E+03 vrhoa = -0.341660378816E+01 vrhob = -0.341704385893E+01 vsigmaaa = -0.186681440156E-04 vsigmaab = 0.166064527957E-06 vsigmabb = -0.186895846674E-04 v2rhoa2 = -0.300897507679E-01 v2rhoab = -0.923280211534E-03 v2rhob2 = -0.300737760767E-01 v2rhoasigmaaa = 0.459163999447E-06 v2rhoasigmaab = -0.368764035839E-08 v2rhoasigmabb = 0.198031853578E-07 v2rhobsigmaaa = 0.198031853578E-07 v2rhobsigmaab = -0.368764035839E-08 v2rhobsigmabb = 0.460585502466E-06 v2sigmaaa2 = 0.213857448925E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.214957808672E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.973549787919E-01 vrhoa = -0.513422548189E+00 vrhob = -0.498404166041E+00 vsigmaaa = -0.279927749358E-01 vsigmaab = 0.519372784598E-02 vsigmabb = -0.257633827920E-01 v2rhoa2 = -0.127015732306E+01 v2rhoab = -0.343297185496E+00 v2rhob2 = -0.957526903923E+00 v2rhoasigmaaa = 0.573950472502E-01 v2rhoasigmaab = -0.147046387568E-01 v2rhoasigmabb = 0.406497802386E-01 v2rhobsigmaaa = 0.593213054050E-01 v2rhobsigmaab = -0.667542710588E-01 v2rhobsigmabb = -0.258248118537E-01 v2sigmaaa2 = 0.742126486309E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.832697038526E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.224618905609E-01 vrhoa = -0.383393770852E+00 vrhob = -0.343323903582E+00 vsigmaaa = -0.125297829477E+00 vsigmaab = 0.420751297066E-01 vsigmabb = -0.137996683570E+00 v2rhoa2 = -0.256288375723E+01 v2rhoab = -0.665869909022E+00 v2rhob2 = -0.188075111055E+01 v2rhoasigmaaa = 0.158911884007E+01 v2rhoasigmaab = -0.437905384553E-01 v2rhoasigmabb = -0.204783018941E-02 v2rhobsigmaaa = 0.800379663970E+00 v2rhobsigmaab = -0.237012133502E+01 v2rhobsigmabb = -0.529596660601E+00 v2sigmaaa2 = 0.551118679586E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.178736912276E+02 libxc-2.0.2/testsuite/df_repo/gga_xc_hcth_407.data0000644000100100017530000004705312167202400016662 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.432911132609E+01 vrhoa = -0.168144444534E+01 vrhob = -0.168144444534E+01 vsigmaaa = 0.836834892002E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.836834892002E-02 v2rhoa2 = -0.308038826019E+00 v2rhoab = -0.107626565758E-01 v2rhob2 = -0.308038826019E+00 v2rhoasigmaaa = -0.739453940802E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.149152976105E-03 v2rhobsigmaaa = -0.149152976105E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.739453940802E-02 v2sigmaaa2 = -0.256505942948E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.357681866656E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.256505942948E-02 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.430661252967E+01 vrhoa = -0.168781830257E+01 vrhob = -0.168781830257E+01 vsigmaaa = 0.522058635465E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.522058635465E-02 v2rhoa2 = -0.306037655275E+00 v2rhoab = -0.101608410414E-01 v2rhob2 = -0.306037655275E+00 v2rhoasigmaaa = -0.104460236673E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.154540111125E-03 v2rhobsigmaaa = -0.154540111125E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.104460236673E-02 v2sigmaaa2 = -0.130189701917E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.348202681315E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.130189701917E-02 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.357612103208E+01 vrhoa = -0.157348861978E+01 vrhob = -0.157348861978E+01 vsigmaaa = -0.442824716765E-04 vsigmaab = 0.000000000000E+00 vsigmabb = -0.442824716765E-04 v2rhoa2 = -0.445217533082E+00 v2rhoab = 0.666859190153E-02 v2rhob2 = -0.445217533082E+00 v2rhoasigmaaa = 0.174356919992E-02 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.270283080766E-03 v2rhobsigmaaa = -0.270283080766E-03 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.174356919992E-02 v2sigmaaa2 = -0.240472640403E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.274646850077E-05 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.240472640403E-04 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.897105327570E-01 vrhoa = -0.553677860844E+00 vrhob = -0.553677860844E+00 vsigmaaa = -0.432668188482E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.432668188482E-01 v2rhoa2 = -0.501556164669E+01 v2rhoab = 0.413004581829E-01 v2rhob2 = -0.501556164669E+01 v2rhoasigmaaa = 0.124150653529E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.111016135091E+00 v2rhobsigmaaa = -0.111016135091E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.124150653529E+01 v2sigmaaa2 = -0.212213657533E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.401058930701E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.212213657533E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.445539177730E+05 vrhoa = -0.164668663312E+02 vrhob = -0.164668663312E+02 vsigmaaa = 0.211566256298E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.211566256298E-06 v2rhoa2 = -0.301221020439E-02 v2rhoab = -0.163933906983E-04 v2rhob2 = -0.301221020439E-02 v2rhoasigmaaa = -0.172630445503E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.221749008536E-11 v2rhobsigmaaa = -0.221749008536E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.172630445503E-09 v2sigmaaa2 = -0.375311119843E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.500543280808E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.375311119843E-15 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.445539141343E+05 vrhoa = -0.164668678347E+02 vrhob = -0.164668678347E+02 vsigmaaa = 0.211563033181E-06 vsigmaab = 0.000000000000E+00 vsigmabb = 0.211563033181E-06 v2rhoa2 = -0.301220816158E-02 v2rhoab = -0.163933474460E-04 v2rhob2 = -0.301220816158E-02 v2rhoasigmaaa = -0.172622819803E-09 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.221749391102E-11 v2rhobsigmaaa = -0.221749391102E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.172622819803E-09 v2sigmaaa2 = -0.375299950844E-15 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.500542696870E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.375299950844E-15 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.374630770863E+05 vrhoa = -0.158249264901E+02 vrhob = -0.158249264901E+02 vsigmaaa = 0.393140680588E-07 vsigmaab = 0.000000000000E+00 vsigmabb = 0.393140680588E-07 v2rhoa2 = -0.366026987622E-02 v2rhoab = 0.101150683646E-04 v2rhob2 = -0.366026987622E-02 v2rhoasigmaaa = 0.632140896207E-10 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.410357007669E-11 v2rhobsigmaaa = -0.410357007669E-11 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.632140896207E-10 v2sigmaaa2 = -0.151265803666E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.416336685213E-18 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.151265803666E-16 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.353250306229E+00 vrhoa = -0.893551934047E+00 vrhob = -0.893551934047E+00 vsigmaaa = -0.869695078271E-03 vsigmaab = 0.000000000000E+00 vsigmabb = -0.869695078271E-03 v2rhoa2 = -0.150272458520E+01 v2rhoab = 0.179046903370E-01 v2rhob2 = -0.150272458520E+01 v2rhoasigmaaa = 0.152383821432E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.242727021867E-01 v2rhobsigmaaa = -0.242727021867E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.152383821432E+00 v2sigmaaa2 = -0.463809997487E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.511719902669E-02 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.463809997487E-01 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.402531078351E+07 vrhoa = -0.505882975693E+02 vrhob = -0.505882975693E+02 vsigmaaa = 0.151263216278E-08 vsigmaab = 0.000000000000E+00 vsigmabb = 0.151263216278E-08 v2rhoa2 = -0.316606646400E-03 v2rhoab = -0.661906462068E-06 v2rhob2 = -0.316606646400E-03 v2rhoasigmaaa = -0.405615028260E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.326037460137E-15 v2rhobsigmaaa = -0.326037460137E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = -0.405615028260E-13 v2sigmaaa2 = -0.208741171926E-21 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.264956262044E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.208741171926E-21 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.337909147033E+07 vrhoa = -0.487284135877E+02 vrhob = -0.487284135877E+02 vsigmaaa = 0.506093187410E-09 vsigmaab = 0.000000000000E+00 vsigmabb = 0.506093187410E-09 v2rhoa2 = -0.373257908345E-03 v2rhoab = 0.404299144387E-06 v2rhob2 = -0.373257908345E-03 v2rhoasigmaaa = 0.174869711697E-13 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.613163446900E-15 v2rhobsigmaaa = -0.613163446900E-15 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.174869711697E-13 v2sigmaaa2 = -0.191055410311E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.230050348616E-24 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.191055410311E-22 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.173252379143E+00 vrhoa = -0.716621441253E+00 vrhob = -0.716621441253E+00 vsigmaaa = -0.149251531883E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.149251531883E-01 v2rhoa2 = -0.237302943452E+01 v2rhoab = 0.943722038095E-01 v2rhob2 = -0.237302943452E+01 v2rhoasigmaaa = 0.324893770889E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.715275846482E-01 v2rhobsigmaaa = -0.715275846482E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.324893770889E+00 v2sigmaaa2 = -0.559383609901E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.197883864175E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.559383609901E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.552760936356E+01 vrhoa = -0.209404418015E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.291462553996E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.195638283478E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.121417105019E-03 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.551835620697E+01 vrhoa = -0.209762920936E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.254099190460E-02 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.193565724277E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.991903280894E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.436864398244E+01 vrhoa = -0.196192637095E+01 vrhob = 0.000000000000E+00 vsigmaaa = 0.146894617974E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.267962619460E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.197405478244E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.259110912875E-01 vrhoa = -0.393771825312E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.905956665480E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.898177485960E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.478275332387E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.721113319377E+03 vrhoa = -0.546488887740E+01 vrhob = -0.541607999288E+01 vsigmaaa = -0.259552638494E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.276730355819E-05 v2rhoa2 = -0.478261944820E-01 v2rhoab = 0.279862210625E-03 v2rhob2 = -0.492409744411E-01 v2rhoasigmaaa = 0.164339412901E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.423800677183E-08 v2rhobsigmaaa = -0.427264701102E-08 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.170731767279E-06 v2sigmaaa2 = -0.755055751823E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.229067509281E-13 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.764520553770E-12 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.269292660020E+03 vrhoa = -0.415145662482E+01 vrhob = -0.405017129488E+01 vsigmaaa = -0.889316476121E-05 vsigmaab = 0.000000000000E+00 vsigmabb = -0.100374042376E-04 v2rhoa2 = -0.876594082715E-01 v2rhoab = 0.383329815310E-03 v2rhob2 = -0.937438974583E-01 v2rhoasigmaaa = 0.965357580533E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.222481484942E-07 v2rhobsigmaaa = -0.229499934912E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.103533715687E-05 v2sigmaaa2 = -0.117912149004E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.362378724273E-12 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.117267004587E-10 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.127243845868E+00 vrhoa = -0.673587057999E+00 vrhob = -0.469361951076E+00 vsigmaaa = -0.173571205268E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.474232650708E-01 v2rhoa2 = -0.291816445225E+01 v2rhoab = -0.279157026409E-01 v2rhob2 = -0.526604303839E+01 v2rhoasigmaaa = 0.457726413430E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.314163785079E-01 v2rhobsigmaaa = -0.701794212013E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.667055244175E+00 v2sigmaaa2 = -0.876335426733E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.119113917791E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.101120206000E-02 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.474948484240E-01 vrhoa = -0.623378712168E+00 vrhob = -0.413907509018E+00 vsigmaaa = 0.124123130444E+00 vsigmaab = 0.000000000000E+00 vsigmabb = -0.244905584528E+00 v2rhoa2 = -0.269490703187E+01 v2rhoab = -0.366351862605E-01 v2rhob2 = -0.685112984272E+01 v2rhoasigmaaa = 0.208668034130E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.101218125496E+01 v2rhobsigmaaa = -0.102130243578E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.974878742645E+01 v2sigmaaa2 = -0.309654405946E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.274247156923E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.110071494898E+02 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.371431000033E+03 vrhoa = -0.506487953888E+01 vrhob = -0.503155649470E+01 vsigmaaa = 0.110297844121E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.109167771396E-04 v2rhoa2 = -0.332847049132E-01 v2rhoab = -0.240293112937E-03 v2rhob2 = -0.338484493276E-01 v2rhoasigmaaa = 0.732933634801E-07 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.309622934009E-07 v2rhobsigmaaa = -0.305828900415E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.916921311486E-07 v2sigmaaa2 = -0.614148698681E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.178531650028E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.633519542795E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.278968530889E+03 vrhoa = -0.469965704251E+01 vrhob = -0.470006385899E+01 vsigmaaa = 0.103988564379E-04 vsigmaab = 0.000000000000E+00 vsigmabb = 0.105048974313E-04 v2rhoa2 = -0.404710438077E-01 v2rhoab = -0.125335940099E-03 v2rhob2 = -0.404153570710E-01 v2rhoasigmaaa = 0.352606970965E-06 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.566688328990E-07 v2rhobsigmaaa = -0.564092726600E-07 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.347934072651E-06 v2sigmaaa2 = -0.101685402001E-09 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.389340358557E-11 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.102611728763E-09 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.119047653006E+00 vrhoa = -0.655375713984E+00 vrhob = -0.559484570116E+00 vsigmaaa = -0.209368203431E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.397122681545E-01 v2rhoa2 = -0.309924667359E+01 v2rhoab = 0.276325071797E-01 v2rhob2 = -0.490407596001E+01 v2rhoasigmaaa = 0.563255866059E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.610147329796E-01 v2rhobsigmaaa = -0.807264677538E-01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.901128256648E+00 v2sigmaaa2 = -0.115318954571E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.200603163508E-01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.931248762739E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.281073304159E-01 vrhoa = -0.509625446067E+00 vrhob = -0.353591652092E+00 vsigmaaa = -0.299361629577E-01 vsigmaab = 0.000000000000E+00 vsigmabb = -0.291653961143E+00 v2rhoa2 = -0.477804898328E+01 v2rhoab = -0.111037074892E+00 v2rhob2 = -0.113928998428E+02 v2rhoasigmaaa = 0.634687606016E+01 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = -0.996710931783E+00 v2rhobsigmaaa = -0.137020610521E+01 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.182054726041E+02 v2sigmaaa2 = -0.204428482387E+02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.289662265916E+01 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.387965366373E+01 libxc-2.0.2/testsuite/df_repo/lda_c_pw.data0000644000100100017530000004705412167202400015603 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.277344423214E+00 vrhoa = -0.902549628505E-01 vrhob = -0.902549628505E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129726626281E-01 v2rhoab = -0.182704041173E-01 v2rhob2 = 0.129726626281E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.277344423214E+00 vrhoa = -0.902549628505E-01 vrhob = -0.902549628505E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.129726626281E-01 v2rhoab = -0.182704041173E-01 v2rhob2 = 0.129726626281E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.241462898291E+00 vrhoa = -0.891299404380E-01 vrhob = -0.891299404380E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.145059415592E-01 v2rhoab = -0.204863569452E-01 v2rhob2 = 0.145059415592E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.101113671262E-01 vrhoa = -0.650048339988E-01 vrhob = -0.650048339988E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.175751480118E+00 v2rhoab = -0.266529931758E+00 v2rhob2 = 0.175751480118E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.531561314386E+03 vrhoa = -0.157671673203E+00 vrhob = -0.157671673203E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.222159132351E-04 v2rhoab = -0.278289909979E-04 v2rhob2 = 0.222159132351E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.531561314386E+03 vrhoa = -0.157671673203E+00 vrhob = -0.157671673203E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.222159132351E-04 v2rhoab = -0.278289909979E-04 v2rhob2 = 0.222159132351E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.468725918030E+03 vrhoa = -0.156482120947E+00 vrhob = -0.156482120947E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.247928300968E-04 v2rhoab = -0.311024951454E-04 v2rhob2 = 0.247928300968E-04 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.342588451589E-01 vrhoa = -0.738873790706E-01 vrhob = -0.738873790706E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.683852603450E-01 v2rhoab = -0.100702257929E+00 v2rhob2 = 0.683852603450E-01 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.192841201155E+05 vrhoa = -0.192145304184E+00 vrhob = -0.192145304184E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.930082885891E-06 v2rhoab = -0.112363509037E-05 v2rhob2 = 0.930082885891E-06 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.169856224473E+05 vrhoa = -0.190913041999E+00 vrhob = -0.190913041999E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.104172392988E-05 v2rhoab = -0.125991007708E-05 v2rhob2 = 0.104172392988E-05 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.184621198143E-01 vrhoa = -0.693213765453E-01 vrhob = -0.693213765453E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.110605987361E+00 v2rhoab = -0.165258291769E+00 v2rhob2 = 0.110605987361E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149928973101E+00 vrhoa = -0.472554998259E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130588545114E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.149928973101E+00 vrhoa = -0.472554998259E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.130588545114E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.126472591534E+00 vrhoa = -0.465524916146E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.151678898556E-02 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.152273975281E-02 vrhoa = -0.298637012243E-01 vrhob = 0.000000000000E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.663743228871E-01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.191023440920E+02 vrhoa = -0.126372499013E+00 vrhob = -0.127271129487E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.384120963008E-03 v2rhoab = -0.509412484677E-03 v2rhob2 = 0.394340080438E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.847142825874E+01 vrhoa = -0.118619938062E+00 vrhob = -0.120418335387E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.752030427237E-03 v2rhoab = -0.102491320671E-02 v2rhob2 = 0.795162900251E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.132375738405E-01 vrhoa = -0.611512086125E-01 vrhob = -0.736712016385E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.986052917391E-01 v2rhoab = -0.213038819480E+00 v2rhob2 = 0.198254114292E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.549158518524E-02 vrhoa = -0.477671629140E-01 vrhob = -0.812619026651E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.871540234631E-01 v2rhoab = -0.417984495935E+00 v2rhob2 = 0.718548334405E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.111287597560E+02 vrhoa = -0.121243415280E+00 vrhob = -0.122669154804E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.601411544714E-03 v2rhoab = -0.811067153859E-03 v2rhob2 = 0.628041069015E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.883097806026E+01 vrhoa = -0.119884073877E+00 vrhob = -0.119884073877E+00 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.746837382094E-03 v2rhoab = -0.989140543185E-03 v2rhob2 = 0.746837382094E-03 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.129760671683E-01 vrhoa = -0.633067741771E-01 vrhob = -0.705807768412E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.117614926995E+00 v2rhoab = -0.217903575599E+00 v2rhob2 = 0.176334524485E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.359308856987E-02 vrhoa = -0.484278994334E-01 vrhob = -0.709976526103E-01 vsigmaaa = 0.000000000000E+00 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = 0.169554677091E+00 v2rhoab = -0.581862691979E+00 v2rhob2 = 0.746101923239E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.000000000000E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 libxc-2.0.2/testsuite/df_repo/gga_xc_edf1.data0000644000100100017530000004705312167202400016161 00000000000000# Reference data from the Density functional repository # http://www.cse.clrc.ac.uk/qcg/dft/ rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.81E-11 sigmaab= 0.81E-11 sigmabb= 0.81E-11 zk = -0.410271047495E+01 vrhoa = -0.159316635401E+01 vrhob = -0.159316635401E+01 vsigmaaa = -0.375008733521E-03 vsigmaab = 0.751922016686E-04 vsigmabb = -0.375008733521E-03 v2rhoa2 = -0.286557001073E+00 v2rhoab = -0.150616809336E-01 v2rhob2 = -0.286557001073E+00 v2rhoasigmaaa = 0.170398824729E-03 v2rhoasigmaab = -0.389687448457E-04 v2rhoasigmabb = 0.108792208968E-03 v2rhobsigmaaa = 0.108792208968E-03 v2rhobsigmaab = -0.389687448457E-04 v2rhobsigmabb = 0.170398824729E-03 v2sigmaaa2 = -0.310350597338E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.310350597338E-04 rhoa= 0.17E+01 rhob= 0.17E+01 sigmaaa= 0.17E+01 sigmaab= 0.17E+01 sigmabb= 0.17E+01 zk = -0.410394050371E+01 vrhoa = -0.159266517717E+01 vrhob = -0.159266517717E+01 vsigmaaa = -0.421988604932E-03 vsigmaab = 0.751922016686E-04 vsigmabb = -0.421988604932E-03 v2rhoa2 = -0.287027792883E+00 v2rhoab = -0.153681048228E-01 v2rhob2 = -0.287027792883E+00 v2rhoasigmaaa = 0.273462094370E-03 v2rhoasigmaab = -0.389687448457E-04 v2rhoasigmabb = 0.108792208968E-03 v2rhobsigmaaa = 0.108792208968E-03 v2rhobsigmaab = -0.389687448457E-04 v2rhobsigmabb = 0.273462094370E-03 v2sigmaaa2 = -0.248311168770E-04 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.248311168770E-04 rhoa= 0.15E+01 rhob= 0.15E+01 sigmaaa= 0.36E+02 sigmaab= 0.36E+02 sigmabb= 0.36E+02 zk = -0.353317167215E+01 vrhoa = -0.149437801875E+01 vrhob = -0.149437801875E+01 vsigmaaa = -0.101133587566E-02 vsigmaab = 0.937291761387E-04 vsigmabb = -0.101133587566E-02 v2rhoa2 = -0.370527977942E+00 v2rhoab = -0.270792723659E-01 v2rhob2 = -0.370527977942E+00 v2rhoasigmaaa = 0.113824537120E-02 v2rhoasigmaab = -0.549593870329E-04 v2rhoasigmabb = 0.148957427973E-03 v2rhobsigmaaa = 0.148957427973E-03 v2rhobsigmaab = -0.549593870329E-04 v2rhobsigmabb = 0.113824537120E-02 v2sigmaaa2 = -0.638874542644E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.638874542644E-05 rhoa= 0.88E-01 rhob= 0.88E-01 sigmaaa= 0.87E-01 sigmaab= 0.87E-01 sigmabb= 0.87E-01 zk = -0.892778843038E-01 vrhoa = -0.559742833843E+00 vrhob = -0.559742833843E+00 vsigmaaa = -0.485966591860E-01 vsigmaab = 0.117226935035E-01 vsigmabb = -0.485966591860E-01 v2rhoa2 = -0.289221220665E+01 v2rhoab = -0.589148566953E+00 v2rhob2 = -0.289221220665E+01 v2rhoasigmaaa = 0.543812216100E+00 v2rhoasigmaab = -0.108132011753E+00 v2rhoasigmabb = 0.144351074329E+00 v2rhobsigmaaa = 0.144351074329E+00 v2rhobsigmaab = -0.108132011753E+00 v2rhobsigmabb = 0.543812216100E+00 v2sigmaaa2 = 0.100982248283E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.100982248283E-01 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.55E+00 sigmaab= 0.55E+00 sigmabb= 0.55E+00 zk = -0.422906921230E+05 vrhoa = -0.156380064438E+02 vrhob = -0.156380064438E+02 vsigmaaa = -0.415054723635E-07 vsigmaab = 0.348884492157E-09 vsigmabb = -0.415054723635E-07 v2rhoa2 = -0.286795150729E-02 v2rhoab = -0.137117509373E-04 v2rhob2 = -0.286795150729E-02 v2rhoasigmaaa = 0.291541680912E-10 v2rhoasigmaab = -0.167064055905E-12 v2rhoasigmabb = 0.145502102912E-11 v2rhobsigmaaa = 0.145502102912E-11 v2rhobsigmaab = -0.167064055905E-12 v2rhobsigmabb = 0.291541680912E-10 v2sigmaaa2 = -0.246921126931E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.246921126931E-16 rhoa= 0.18E+04 rhob= 0.18E+04 sigmaaa= 0.86E+04 sigmaab= 0.86E+04 sigmabb= 0.86E+04 zk = -0.422906928338E+05 vrhoa = -0.156380061820E+02 vrhob = -0.156380061820E+02 vsigmaaa = -0.415056847009E-07 vsigmaab = 0.348884492157E-09 vsigmabb = -0.415056847009E-07 v2rhoa2 = -0.286795182240E-02 v2rhoab = -0.137117737851E-04 v2rhob2 = -0.286795182240E-02 v2rhoasigmaaa = 0.291546399502E-10 v2rhoasigmaab = -0.167064055905E-12 v2rhoasigmabb = 0.145502102912E-11 v2rhobsigmaaa = 0.145502102912E-11 v2rhobsigmaab = -0.167064055905E-12 v2rhobsigmabb = 0.291546399502E-10 v2sigmaaa2 = -0.246918248473E-16 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.246918248473E-16 rhoa= 0.16E+04 rhob= 0.16E+04 sigmaaa= 0.37E+10 sigmaab= 0.37E+10 sigmabb= 0.37E+10 zk = -0.367475920699E+05 vrhoa = -0.146846059748E+02 vrhob = -0.146846059748E+02 vsigmaaa = -0.979350136945E-07 vsigmaab = 0.427467436867E-09 vsigmabb = -0.979350136945E-07 v2rhoa2 = -0.373278569101E-02 v2rhoab = -0.305283776962E-04 v2rhob2 = -0.373278569101E-02 v2rhoasigmaaa = 0.115157780815E-09 v2rhoasigmaab = -0.230496105280E-12 v2rhoasigmabb = 0.198781546095E-11 v2rhobsigmaaa = 0.198781546095E-11 v2rhobsigmaab = -0.230496105280E-12 v2rhobsigmabb = 0.115157780815E-09 v2sigmaaa2 = -0.579225104437E-17 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.579225104437E-17 rhoa= 0.26E+00 rhob= 0.26E+00 sigmaaa= 0.28E+00 sigmaab= 0.28E+00 sigmabb= 0.28E+00 zk = -0.348528201524E+00 vrhoa = -0.859930474066E+00 vrhob = -0.859930474066E+00 vsigmaaa = -0.934695675412E-02 vsigmaab = 0.194214246028E-02 vsigmabb = -0.934695675412E-02 v2rhoa2 = -0.110428505896E+01 v2rhoab = -0.127743487136E+00 v2rhob2 = -0.110428505896E+01 v2rhoasigmaaa = 0.599463862758E-01 v2rhoasigmaab = -0.631848376073E-02 v2rhoasigmabb = 0.111212799458E-01 v2rhobsigmaaa = 0.111212799458E-01 v2rhobsigmaab = -0.631848376073E-02 v2rhobsigmabb = 0.599463862758E-01 v2sigmaaa2 = -0.864803214755E-02 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.864803214755E-02 rhoa= 0.53E+05 rhob= 0.53E+05 sigmaaa= 0.96E+05 sigmaab= 0.96E+05 sigmabb= 0.96E+05 zk = -0.382811686671E+07 vrhoa = -0.481262400373E+02 vrhob = -0.481262400373E+02 vsigmaaa = -0.461896925511E-09 vsigmaab = 0.109272959577E-11 vsigmabb = -0.461896925511E-09 v2rhoa2 = -0.301720491838E-03 v2rhoab = -0.463461278156E-06 v2rhob2 = -0.301720491838E-03 v2rhoasigmaaa = 0.114215954616E-13 v2rhoasigmaab = -0.174158796585E-16 v2rhoasigmabb = 0.182313623701E-15 v2rhobsigmaaa = 0.182313623701E-15 v2rhobsigmaab = -0.174158796585E-16 v2rhobsigmabb = 0.114215954616E-13 v2sigmaaa2 = -0.328507119299E-22 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.328507119299E-22 rhoa= 0.47E+05 rhob= 0.47E+05 sigmaaa= 0.29E+14 sigmaab= 0.29E+14 sigmabb= 0.29E+14 zk = -0.331307943410E+07 vrhoa = -0.451993427721E+02 vrhob = -0.451993427721E+02 vsigmaaa = -0.107599496047E-08 vsigmaab = 0.133870527170E-11 vsigmabb = -0.107599496047E-08 v2rhoa2 = -0.391209053170E-03 v2rhoab = -0.103762485730E-05 v2rhob2 = -0.391209053170E-03 v2rhoasigmaaa = 0.436971261297E-13 v2rhoasigmaab = -0.240718018876E-16 v2rhoasigmabb = 0.250991760809E-15 v2rhobsigmaaa = 0.250991760809E-15 v2rhobsigmaab = -0.240718018876E-16 v2rhobsigmabb = 0.436971261297E-13 v2sigmaaa2 = -0.817172852791E-23 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.817172852791E-23 rhoa= 0.15E+00 rhob= 0.15E+00 sigmaaa= 0.16E+00 sigmaab= 0.16E+00 sigmabb= 0.16E+00 zk = -0.172353461024E+00 vrhoa = -0.700377641164E+00 vrhob = -0.700377641164E+00 vsigmaaa = -0.230222675710E-01 vsigmaab = 0.488320477001E-02 vsigmabb = -0.230222675710E-01 v2rhoa2 = -0.185122501238E+01 v2rhoab = -0.270635676763E+00 v2rhob2 = -0.185122501238E+01 v2rhoasigmaaa = 0.218187041468E+00 v2rhoasigmaab = -0.270174234880E-01 v2rhoasigmabb = 0.413453714048E-01 v2rhobsigmaaa = 0.413453714048E-01 v2rhobsigmaab = -0.270174234880E-01 v2rhobsigmabb = 0.218187041468E+00 v2sigmaaa2 = -0.215241600199E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.215241600199E-01 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.46E-10 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.509789509065E+01 vrhoa = -0.194205527263E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.174000500197E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.184957645012E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.172733309393E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.35E+01 rhob= 0.00E+00 sigmaaa= 0.34E+01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.509849642856E+01 vrhoa = -0.194181895323E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.179658285830E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.185123202549E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.160473971809E-05 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.30E+01 rhob= 0.00E+00 sigmaaa= 0.20E+03 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.422130161843E+01 vrhoa = -0.179997042841E+01 vrhob = 0.000000000000E+00 vsigmaaa = -0.428420386263E-03 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.248484507489E+00 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = -0.463133116725E-06 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.58E-01 rhob= 0.00E+00 sigmaaa= 0.47E-01 sigmaab= 0.00E+00 sigmabb= 0.00E+00 zk = -0.259869415408E-01 vrhoa = -0.386326122627E+00 vrhob = 0.000000000000E+00 vsigmaaa = -0.976782468783E-01 vsigmaab = 0.000000000000E+00 vsigmabb = 0.000000000000E+00 v2rhoa2 = -0.592299606819E+01 v2rhoab = 0.000000000000E+00 v2rhob2 = 0.000000000000E+00 v2rhoasigmaaa = 0.000000000000E+00 v2rhoasigmaab = 0.000000000000E+00 v2rhoasigmabb = 0.000000000000E+00 v2rhobsigmaaa = 0.000000000000E+00 v2rhobsigmaab = 0.000000000000E+00 v2rhobsigmabb = 0.000000000000E+00 v2sigmaaa2 = 0.246181810786E+00 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.000000000000E+00 rhoa= 0.82E+02 rhob= 0.81E+02 sigmaaa= 0.49E+07 sigmaab= 0.49E+07 sigmabb= 0.49E+07 zk = -0.742795105176E+03 vrhoa = -0.508080179859E+01 vrhob = -0.504505045377E+01 vsigmaaa = -0.618580218644E-05 vsigmaab = 0.777038321513E-07 vsigmabb = -0.628858953785E-05 v2rhoa2 = -0.367511279195E-01 v2rhoab = -0.128206694872E-02 v2rhob2 = -0.373182961309E-01 v2rhoasigmaaa = 0.106889667804E-06 v2rhoasigmaab = -0.688806082380E-09 v2rhoasigmabb = 0.504219052252E-08 v2rhobsigmaaa = 0.514756229823E-08 v2rhobsigmaab = -0.999062625764E-09 v2rhobsigmabb = 0.108879202266E-06 v2sigmaaa2 = -0.746717609315E-13 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.683602585918E-13 rhoa= 0.39E+02 rhob= 0.38E+02 sigmaaa= 0.81E+06 sigmaab= 0.82E+06 sigmabb= 0.82E+06 zk = -0.279341680172E+03 vrhoa = -0.390174587808E+01 vrhob = -0.383612899924E+01 vsigmaaa = -0.167150538358E-04 vsigmaab = 0.294527623512E-06 vsigmabb = -0.172507596526E-04 v2rhoa2 = -0.623773376902E-01 v2rhoab = -0.306461944353E-02 v2rhob2 = -0.643584502190E-01 v2rhoasigmaaa = 0.560662020455E-06 v2rhoasigmaab = -0.447946015011E-08 v2rhoasigmabb = 0.353575395008E-07 v2rhobsigmaaa = 0.369533180221E-07 v2rhobsigmaab = -0.916787520029E-08 v2rhobsigmabb = 0.575797207196E-06 v2sigmaaa2 = -0.519565624316E-12 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.193709734028E-12 rhoa= 0.13E+00 rhob= 0.95E-01 sigmaaa= 0.15E+00 sigmaab= 0.18E+00 sigmabb= 0.22E+00 zk = -0.125616775264E+00 vrhoa = -0.640325787337E+00 vrhob = -0.557610385659E+00 vsigmaaa = -0.314863093145E-01 vsigmaab = 0.907754936682E-02 vsigmabb = -0.378683587142E-01 v2rhoa2 = -0.237190889915E+01 v2rhoab = -0.378361338247E+00 v2rhob2 = -0.224432066878E+01 v2rhoasigmaaa = 0.296109132807E+00 v2rhoasigmaab = -0.553761611064E-02 v2rhoasigmabb = 0.489515549190E-01 v2rhobsigmaaa = 0.985953221757E-01 v2rhobsigmaab = -0.145737591325E+00 v2rhobsigmabb = 0.216777316134E+00 v2sigmaaa2 = -0.174222846542E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.372167633195E-01 rhoa= 0.78E-01 rhob= 0.31E-01 sigmaaa= 0.41E-02 sigmaab= 0.38E-02 sigmabb= 0.36E-02 zk = -0.456881403986E-01 vrhoa = -0.572964866280E+00 vrhob = -0.452835738619E+00 vsigmaaa = -0.483242338374E-01 vsigmaab = 0.501931062266E-01 vsigmabb = -0.172110361467E+00 v2rhoa2 = -0.224077703855E+01 v2rhoab = -0.612320925253E+00 v2rhob2 = -0.509704880332E+01 v2rhoasigmaaa = 0.951884282957E+00 v2rhoasigmaab = -0.638856483123E-01 v2rhoasigmabb = -0.212695038602E+00 v2rhobsigmaaa = 0.458964850418E+00 v2rhobsigmaab = -0.218291333478E+01 v2rhobsigmabb = 0.904083942009E+01 v2sigmaaa2 = -0.242594653825E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.390666968502E+01 rhoa= 0.50E+02 rhob= 0.49E+02 sigmaaa= 0.11E+06 sigmaab= 0.11E+06 sigmabb= 0.11E+06 zk = -0.357339050138E+03 vrhoa = -0.476259863035E+01 vrhob = -0.473067001703E+01 vsigmaaa = -0.737578865612E-05 vsigmaab = 0.188237222341E-06 vsigmabb = -0.763276970673E-05 v2rhoa2 = -0.323103007023E-01 v2rhoab = -0.637819802370E-03 v2rhob2 = -0.328255645368E-01 v2rhoasigmaaa = 0.267348569870E-06 v2rhoasigmaab = -0.243773176564E-08 v2rhoasigmabb = 0.184494645978E-07 v2rhobsigmaaa = 0.190919197139E-07 v2rhobsigmaab = -0.432672974638E-08 v2rhobsigmabb = 0.284411818013E-06 v2sigmaaa2 = -0.155510273836E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.163245603199E-10 rhoa= 0.40E+02 rhob= 0.40E+02 sigmaaa= 0.99E+05 sigmaab= 0.98E+05 sigmabb= 0.98E+05 zk = -0.270065576063E+03 vrhoa = -0.440741630824E+01 vrhob = -0.440789785393E+01 vsigmaaa = -0.111093800094E-04 vsigmaab = 0.274098306632E-06 vsigmabb = -0.110818542163E-04 v2rhoa2 = -0.388171303377E-01 v2rhoab = -0.879203210839E-03 v2rhob2 = -0.387805060657E-01 v2rhoasigmaaa = 0.514986610988E-06 v2rhoasigmaab = -0.608595614103E-08 v2rhoasigmabb = 0.327469830023E-07 v2rhobsigmaaa = 0.327469830023E-07 v2rhobsigmaab = -0.608595614103E-08 v2rhobsigmabb = 0.513595886417E-06 v2sigmaaa2 = -0.274223191684E-10 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = -0.276297104655E-10 rhoa= 0.12E+00 rhob= 0.10E+00 sigmaaa= 0.12E+00 sigmaab= 0.13E+00 sigmabb= 0.14E+00 zk = -0.118471717102E+00 vrhoa = -0.632289165790E+00 vrhob = -0.585894880541E+00 vsigmaaa = -0.335690880477E-01 vsigmaab = 0.857765665993E-02 vsigmabb = -0.392719146208E-01 v2rhoa2 = -0.235408981991E+01 v2rhoab = -0.424110827134E+00 v2rhob2 = -0.259466598824E+01 v2rhoasigmaaa = 0.346381971285E+00 v2rhoasigmaab = -0.241061046296E-01 v2rhoasigmabb = 0.675603959137E-01 v2rhobsigmaaa = 0.985472547672E-01 v2rhobsigmaab = -0.110524882708E+00 v2rhobsigmabb = 0.371294161194E+00 v2sigmaaa2 = -0.247288161573E-01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 v2sigmaab2 = 0.000000000000E+00 v2sigmaabbb = 0.000000000000E+00 v2sigmabb2 = 0.147703698131E-01 rhoa= 0.48E-01 rhob= 0.25E-01 sigmaaa= 0.46E-02 sigmaab= 0.44E-02 sigmabb= 0.41E-02 zk = -0.272783089874E-01 vrhoa = -0.483657533063E+00 vrhob = -0.395025984018E+00 vsigmaaa = -0.112455284895E+00 vsigmaab = 0.697046280199E-01 vsigmabb = -0.223993537394E+00 v2rhoa2 = -0.373020838410E+01 v2rhoab = -0.735681304479E+00 v2rhob2 = -0.629082330972E+01 v2rhoasigmaaa = 0.351728356071E+01 v2rhoasigmaab = -0.677165871202E-01 v2rhoasigmabb = -0.232630024762E-02 v2rhobsigmaaa = 0.133221901489E+01 v2rhobsigmaab = -0.393983770823E+01 v2rhobsigmabb = 0.930378499478E+01 v2sigmaaa2 = -0.468154042500E+01 v2sigmaaaab = 0.000000000000E+00 v2sigmaaabb = 0.000000000000E+00 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"\033[31;1mFAIL" ok=$((ok + 1)); fi done echo -e "\033[0m" exit $ok #echo -e "\033[33;1mInternal consistency\033[0m" #for i in `grep -E 'XC_LDA|XC_GGA' $srcdir/../src/xc_funcs.h | awk '{printf("%s,%d\n",$2, $3)}'`; do # func=`echo $i|sed 's/,.*//'`; # number=`echo $i|sed 's/.*,//'`; # # if [ $number -ne 6 -a $number -ne 160 ]; then # echo -e "\033[0m :: Testing \033[32;1m$func\033[0m ($number)" # ./xc-consistency $number # fi # echo #done libxc-2.0.2/testsuite/Makefile.am0000644000100100017530000000307712167202400013613 00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA ## 02111-1307, USA. ## ## $Id$ noinst_PROGRAMS = xc-get_data xc-consistency xc-regression dist_noinst_SCRIPTS = xc-run_testsuite xc-reference.pl TESTS = xc-run_testsuite TESTS_ENVIRONMENT = buildir=$(top_builddir)/testsuite xc_get_data_SOURCES = xc-get_data.c xc_get_data_LDADD = -L../src/ -lxc -lm xc_get_data_CPPFLAGS = -I$(srcdir)/../src/ -I$(top_builddir)/src xc_consistency_SOURCES = xc-consistency.c xc_consistency_LDADD = -L../src/ -lxc -lm xc_consistency_CPPFLAGS = -I$(srcdir)/../src/ -I$(top_builddir)/src xc_regression_SOURCES = xc-regression.c xc_regression_LDADD = -L../src/ -lxc -lm xc_regression_CPPFLAGS = -I$(srcdir)/../src/ -I$(top_builddir)/src dist_noinst_DATA = $(srcdir)/df_repo/*.data $(srcdir)/regression/*.data.bz2 CLEANFILES = *~ *.bak libxc-2.0.2/testsuite/xc-regression.c0000644000100100017530000002040112167202400014501 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include /* array terminated with 666 */ static double trial_rho[] = {0.12E-02, 0.88E-01, 0.17E+01, 0.82E+02, 0.18E+04, 0.53E+05}; static double trial_sigma[] = { 0.0, 0.81E-11, 0.87E-01, 0.17E+01, 0.86E+04, 0.29E+10}; static double trial_lapl[] = { 0.0, -0.18E+04, -0.17E+01, -0.12E-02, 0.12E-02, 0.17E+01, 0.18E+04}; static double trial_tau[] = { 0.0, 0.12E-02, 0.88E-01, 0.17E+01, 0.82E+02, 0.18E+04, 0.53E+05}; /* static int n_rho=6, n_sigma=6, n_lrho=7, n_tau=7; */ static int n_rho=2, n_sigma=2, n_lapl=2, n_tau=2; typedef struct values_t { double rho[2], sigma[3], lapl[2], tau[2]; double zk, vrho[2], vsigma[3], vlapl[2], vtau[2]; double v2rho2[3], v2tau2[3], v2lapl2[3]; double v2rhotau[3], v2rholapl[3], v2lapltau[3]; double v2sigma2[6], v2rhosigma[6], v2sigmatau[6], v2sigmalapl[6]; } values_t; void get_point(xc_func_type *func, values_t *p) { double *zk, *vrho, *v2rho2; zk = (func->info->flags & XC_FLAGS_HAVE_EXC) ? &(p->zk) : NULL; vrho = (func->info->flags & XC_FLAGS_HAVE_VXC) ? p->vrho : NULL; v2rho2 = (func->info->flags & XC_FLAGS_HAVE_FXC) ? p->v2rho2 : NULL; switch(func->info->family) { case XC_FAMILY_LDA: xc_lda(func, 1, p->rho, zk, vrho, v2rho2, NULL); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: xc_gga(func, 1, p->rho, p->sigma, zk, vrho, p->vsigma, v2rho2, p->v2rhosigma, p->v2sigma2); break; case XC_FAMILY_MGGA: case XC_FAMILY_HYB_MGGA: xc_mgga(func, 1, p->rho, p->sigma, p->lapl, p->tau, zk, vrho, p->vsigma, p->vlapl, p->vtau, v2rho2, p->v2sigma2, p->v2lapl2, p->v2tau2, p->v2rhosigma, p->v2rholapl, p->v2rhotau, p->v2sigmalapl, p->v2sigmatau, p->v2lapltau); } } static unsigned int mylog2 (unsigned int val) { unsigned int ret = -1; while (val != 0) { val >>= 1; ret++; } return ret; } void values_t_copy(values_t *dest, values_t *src) { memset(dest, 0, sizeof(values_t)); dest->rho[0] = src->rho[0]; dest->rho[1] = src->rho[1]; dest->sigma[0] = src->sigma[0]; dest->sigma[1] = src->sigma[1]; dest->sigma[2] = src->sigma[2]; dest->lapl[0] = src->lapl[0]; dest->lapl[1] = src->lapl[1]; dest->tau[0] = src->tau[0]; dest->tau[1] = src->tau[1]; } void add_values(int *n_p1, values_t **p1, int n_add, int where, double *trial_add) { int n_p2, i1, i2; values_t *p2; n_p2 = (*n_p1)*n_add; p2 = (values_t *) malloc(n_p2*sizeof(values_t)); for(i1=0; i1<(*n_p1); i1++){ for(i2=0; i2flags & 1<number); printf("Kind : %s\n", label_kind[info->kind]); printf("Name : %s\n", info->name); printf("Family: %s\n", label_family[mylog2(info->family)]); printf("Flags : %s\n", flags); printf("Refs :\n%s\n", info->refs); } printf("\n--------------------------------------------------------------\n"); printf("Nspin : %s\n", label_nspin[nspin-1]); /* print now all values */ { int i1, n_p1; values_t *p, *p1; /* first we add rho */ n_p1 = n_rho; p1 = (values_t *) malloc(n_p1*sizeof(values_t)); memset(p1, 0, n_p1*sizeof(values_t)); for(i1=0; i1family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)){ add_values(&n_p1, &p1, n_sigma, 2, trial_sigma); if(nspin == XC_POLARIZED){ add_values(&n_p1, &p1, n_sigma, 3, trial_sigma); add_values(&n_p1, &p1, n_sigma, 4, trial_sigma); } } if(info->family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)){ add_values(&n_p1, &p1, n_lapl, 5, trial_lapl); if(nspin == XC_POLARIZED) add_values(&n_p1, &p1, n_lapl, 6, trial_lapl); add_values(&n_p1, &p1, n_tau, 7, trial_tau); if(nspin == XC_POLARIZED) add_values(&n_p1, &p1, n_tau, 8, trial_tau); } /* calculate points and print */ for(i1=0, p=p1; i1rho); if(info->family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) print_values("sigma :", nspin, 3, p->sigma); if(info->family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)){ print_values("lapl :", nspin, 2, p->lapl); print_values("tau :", nspin, 2, p->tau); } printf("\n"); /* energy */ if(info->flags & XC_FLAGS_HAVE_EXC) print_values("zk :", nspin, 1, &(p->zk)); /* first order derivatives */ if(info->flags & XC_FLAGS_HAVE_VXC){ print_values("vrho :", nspin, 2, p->vrho); if(info->family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)) print_values("vsigma :", nspin, 3, p->vsigma); if(info->family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)){ print_values("vlapl :", nspin, 2, p->vlapl); print_values("vtau :", nspin, 2, p->vtau); } printf("\n"); } /* second-order derivatives */ if(info->flags & XC_FLAGS_HAVE_FXC){ print_values("v2rho2 :", nspin, 3, p->v2rho2); if(info->family & (XC_FAMILY_GGA | XC_FAMILY_HYB_GGA | XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)){ print_values("v2sigma2 :", nspin, 6, p->v2sigma2); print_values("v2rhosigma :", nspin, 6, p->v2rhosigma); } if(info->family & (XC_FAMILY_MGGA | XC_FAMILY_HYB_MGGA)){ print_values("v2lapl2 :", nspin, 3, p->v2lapl2); print_values("v2tau2 :", nspin, 3, p->v2tau2); print_values("v2rholapl :", nspin, 3, p->v2rholapl); print_values("v2rhotau :", nspin, 3, p->v2rhotau); print_values("v2lapltau :", nspin, 3, p->v2lapltau); print_values("v2sigmatau :", nspin, 6, p->v2sigmatau); print_values("v2sigmalapl:", nspin, 6, p->v2sigmalapl); } printf("\n"); } } /* clean up */ free(p1); p1 = NULL; } xc_func_end(&func); } } libxc-2.0.2/testsuite/xc-get_data.c0000644000100100017530000001734712167202400014110 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include typedef struct { int functional; int nspin; /* Input */ double rho[2]; /* rhoa, rhob */ double sigma[3]; /* sigmaaa, sigmaab, sigmabb */ double lapl[2]; /* lapla, laplb */ double tau[2]; /* taua, taub */ /* Energy */ double zk; /* energy density per unit particle */ /* First derivatives */ double vrho[2]; /* vrhoa, vrhob */ double vsigma[3]; /* vsigmaaa, vsigmaab, vsigmabb */ double vlapl[2]; /* vlapla, vlaplb */ double vtau[2]; /* vtaua, vtaub */ /* Second derivatives */ double v2rho2[3]; /* v2rhoa2, v2rhoab, v2rhob2 */ double v2rhosigma[6]; /* v2rhoasigmaaa, v2rhoasigmaab, v2rhoasigmabb v2rhobsigmaaa, v2rhobsigmaab, v2rhobsigmabb */ double v2rholapl[3]; /* */ double v2rhotau[3]; /* */ double v2sigma2[6]; /* v2sigmaaa2, v2sigmaaaab, v2sigmaaabb v2sigmaab2, v2sigmaabbb, v2sigmabb2 */ double v2sigmalapl[6]; /* v2sigmaaalapla, v2sigmaaalaplb, v2sigmaablapla, v2sigmaablaplb, v2sigmabblapla, v2sigmabblaplb */ double v2sigmatau[6]; /* v2sigmaaataua, v2sigmaaataub, v2sigmaabtaua, v2sigmaabtaub, v2sigmabbtaua, v2sigmabbtaub */ double v2lapl2[3]; /* v2lapla2, v2laplab, v2laplb2 */ double v2lapltau[3]; /* */ double v2tau2[3]; /* v2taua2, v2tauab, v2taub2 */ /* Third derivatives */ double v3rho3[4]; /* v3rhoaaa, v3rhoaab, v3rhoabb, v3rhobbb */ } xc_values_type; /*----------------------------------------------------------*/ void init_values(xc_values_type *xc_values, char *argv[]) { int i; xc_values->functional = atoi(argv[1]); xc_values->nspin = atoi(argv[2]); xc_values->rho[0] = atof(argv[3]); xc_values->rho[1] = atof(argv[4]); xc_values->sigma[0] = atof(argv[5]); xc_values->sigma[1] = atof(argv[6]); xc_values->sigma[2] = atof(argv[7]); xc_values->lapl[0] = atof(argv[8]); xc_values->lapl[1] = atof(argv[9]); xc_values->tau[0] = atof(argv[10]); xc_values->tau[1] = atof(argv[11]); xc_values->zk = 0; for(i=0; i<2; i++){ xc_values->vrho[i] = 0; xc_values->vlapl[i] = 0; xc_values->vtau[i] = 0; } for(i=0; i<3; i++){ xc_values->vsigma[i] = 0; xc_values->v2rho2[i] = 0; xc_values->v2lapl2[i] = 0; xc_values->v2tau2[i] = 0; xc_values->v2rholapl[i] = 0; xc_values->v2rhotau[i] = 0; xc_values->v2lapltau[i] = 0; } for(i=0; i<4; i++){ xc_values->v3rho3[i] = 0; } for(i=0; i<6; i++){ xc_values->v2rhosigma[i] = 0; xc_values->v2sigma2[i] = 0; xc_values->v2sigmalapl[i] = 0; xc_values->v2sigmatau[i] = 0; } } /*----------------------------------------------------------*/ void print_values(xc_values_type *xc) { //int family = xc_family_from_id(xc->functional, NULL, NULL); printf(" rhoa= %#0.2E rhob= %#0.2E sigmaaa= %#0.2E sigmaab= %#0.2E sigmabb= %#0.2E lapla= %#0.2E laplb= %#0.2E taua= %#0.2E taub= %#0.2E\n\n", xc->rho[0], xc->rho[1], xc->sigma[0], xc->sigma[1], xc->sigma[2], xc->lapl[0], xc->lapl[1], xc->tau[0], xc->tau[1]); printf(" zk = %#19.12E\n\n", xc->zk); printf(" vrhoa = %#19.12E\n" " vrhob = %#19.12E\n" " vsigmaaa = %#19.12E\n" " vsigmaab = %#19.12E\n" " vsigmabb = %#19.12E\n" " vlapla = %#19.12E\n" " vlaplb = %#19.12E\n" " vtaua = %#19.12E\n" " vtaub = %#19.12E\n\n", xc->vrho[0], xc->vrho[1], xc->vsigma[0], xc->vsigma[1], xc->vsigma[2], xc->vlapl[0], xc->vlapl[1], xc->vtau[0], xc->vtau[1]); printf(" v2rhoa2 = %#19.12E\n" " v2rhoab = %#19.12E\n" " v2rhob2 = %#19.12E\n" " v2rhoasigmaaa = %#19.12E\n" " v2rhoasigmaab = %#19.12E\n" " v2rhoasigmabb = %#19.12E\n" " v2rhobsigmaaa = %#19.12E\n" " v2rhobsigmaab = %#19.12E\n" " v2rhobsigmabb = %#19.12E\n" " v2sigmaaa2 = %#19.12E\n" " v2sigmaaaab = %#19.12E\n" " v2sigmaaabb = %#19.12E\n" " v2sigmaab2 = %#19.12E\n" " v2sigmaabbb = %#19.12E\n" " v2sigmabb2 = %#19.12E\n\n", xc->v2rho2[0], xc->v2rho2[1], xc->v2rho2[2], xc->v2rhosigma[0], xc->v2rhosigma[1], xc->v2rhosigma[2], xc->v2rhosigma[3], xc->v2rhosigma[4], xc->v2rhosigma[5], xc->v2sigma2[0], xc->v2sigma2[1], xc->v2sigma2[2], xc->v2sigma2[3], xc->v2sigma2[4], xc->v2sigma2[5] ); printf(" v3rhoa3 = %#19.12E\n" " v2rhoaab = %#19.12E\n" " v2rhoabb = %#19.12E\n" " v2rhob3 = %#19.12E\n\n", xc->v3rho3[0], xc->v3rho3[1], xc->v3rho3[2], xc->v3rho3[3] ); } /*----------------------------------------------------------*/ int main(int argc, char *argv[]) { xc_values_type xc; xc_func_type func; const xc_func_info_type *info; FLOAT *pzk = NULL; FLOAT *pvrho = NULL; FLOAT *pvsigma = NULL; FLOAT *pvlapl = NULL; FLOAT *pvtau = NULL; FLOAT *pv2rho2 = NULL; FLOAT *pv2rhosigma = NULL; FLOAT *pv2rholapl = NULL; FLOAT *pv2rhotau = NULL; FLOAT *pv2sigma2 = NULL; FLOAT *pv2sigmalapl = NULL; FLOAT *pv2sigmatau = NULL; FLOAT *pv2lapl2 = NULL; FLOAT *pv2lapltau = NULL; FLOAT *pv2tau2 = NULL; FLOAT *pv3rho3 = NULL; if(argc != 12){ printf("Usage:\n%s funct pol rhoa rhob sigmaaa sigmaab sigmabb lapla laplb taua taub\n", argv[0]); return 1; } init_values(&xc, argv); if(xc.nspin == 1){ xc.rho[0] += xc.rho[1]; xc.sigma[0] += 2.0*xc.sigma[1] + xc.sigma[2]; xc.lapl[0] += xc.lapl[1]; xc.tau[0] += xc.tau[1]; } if(xc_func_init(&func, xc.functional, xc.nspin) != 0){ fprintf(stderr, "Functional '%d' not found\n", xc.functional); exit(1); } info = func.info; if(info->flags & XC_FLAGS_HAVE_EXC){ pzk = &xc.zk; } if(info->flags & XC_FLAGS_HAVE_VXC){ pvrho = xc.vrho; pvsigma = xc.vsigma; pvlapl = xc.vlapl; pvtau = xc.vtau; } if(info->flags & XC_FLAGS_HAVE_FXC){ pv2rho2 = xc.v2rho2; pv2rhosigma = xc.v2rhosigma; pv2rholapl = xc.v2rholapl; pv2rhotau = xc.v2rhotau; pv2sigma2 = xc.v2sigma2; pv2sigmalapl = xc.v2sigmalapl; pv2sigmatau = xc.v2sigmatau; pv2lapl2 = xc.v2lapl2; pv2lapltau = xc.v2lapltau; pv2tau2 = xc.v2tau2; } if(info->flags & XC_FLAGS_HAVE_KXC){ pv3rho3 = xc.v3rho3; } switch(func.info->family) { case XC_FAMILY_LDA: xc_lda(&func, 1, xc.rho, pzk, pvrho, pv2rho2, pv3rho3); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: xc_gga(&func, 1, xc.rho, xc.sigma, pzk, pvrho, pvsigma, pv2rho2, pv2rhosigma, pv2sigma2); break; case XC_FAMILY_MGGA: xc_mgga(&func, 1, xc.rho, xc.sigma, xc.lapl, xc.tau, pzk, pvrho, pvsigma, pvlapl, pvtau, pv2rho2, pv2sigma2, pv2lapl2, pv2tau2, pv2rhosigma, pv2rholapl, pv2rhotau, pv2sigmalapl, pv2sigmatau, pv2lapltau); break; } xc_func_end(&func); if(xc.nspin == 1){ xc.zk *= xc.rho[0]; }else{ xc.zk *= (xc.rho[0] + xc.rho[1]); } print_values(&xc); return 0; } libxc-2.0.2/testsuite/xc-consistency.c0000644000100100017530000003142112167202400014666 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include static double xc_trial_points[][5] = { /* rhoa rhob sigmaaa sigmaab sigmabb */ {0.17E+01, 0.17E+01, 0.81E-11, 0.81E-11, 0.81E-11}, {0.17E+01, 0.17E+01, 0.17E+01, 0.17E+01, 0.17E+01}, {0.15E+01, 0.15E+01, 0.36E+02, 0.36E+02, 0.36E+02}, {0.88E-01, 0.88E-01, 0.87E-01, 0.87E-01, 0.87E-01}, {0.18E+04, 0.18E+04, 0.55E+00, 0.55E+00, 0.55E+00}, {0.18E+04, 0.18E+04, 0.86E+04, 0.86E+04, 0.86E+04}, {0.16E+04, 0.16E+04, 0.37E+10, 0.37E+10, 0.37E+10}, {0.26E+00, 0.26E+00, 0.28E+00, 0.28E+00, 0.28E+00}, {0.53E+05, 0.53E+05, 0.96E+05, 0.96E+05, 0.96E+05}, {0.47E+05, 0.47E+05, 0.29E+14, 0.29E+14, 0.29E+14}, {0.15E+00, 0.15E+00, 0.16E+00, 0.16E+00, 0.16E+00}, {0.35E+01, 0.00E+00, 0.46E-10, 0.00E+00, 0.00E+00}, {0.35E+01, 0.00E+00, 0.34E+01, 0.00E+00, 0.00E+00}, {0.30E+01, 0.00E+00, 0.20E+03, 0.00E+00, 0.00E+00}, {0.58E-01, 0.00E+00, 0.47E-01, 0.00E+00, 0.00E+00}, {0.82E+02, 0.81E+02, 0.49E+07, 0.49E+07, 0.49E+07}, {0.39E+02, 0.38E+02, 0.81E+06, 0.82E+06, 0.82E+06}, {0.13E+00, 0.95E-01, 0.15E+00, 0.18E+00, 0.22E+00}, {0.78E-01, 0.31E-01, 0.41E-02, 0.38E-02, 0.36E-02}, {0.50E+02, 0.49E+02, 0.11E+06, 0.11E+06, 0.11E+06}, {0.40E+02, 0.40E+02, 0.99E+05, 0.98E+05, 0.98E+05}, {0.12E+00, 0.10E+00, 0.12E+00, 0.13E+00, 0.14E+00}, {0.48E-01, 0.25E-01, 0.46E-02, 0.44E-02, 0.41E-02}, {0.0, 0.0, 0.0, 0.0, 0.0} }; int nspin; void get_val(double point[5], double val[5]) { if(nspin == 1){ val[0] = point[0] + point[1]; val[1] = 0; val[2] = point[2] + 2*point[3] + point[4]; val[3] = 0; val[4] = 0; }else{ int i; for(i=0; i<5; i++){ val[i] = point[i]; } } } double get_point(xc_func_type *func, double point[5], double *e, double der[5], int which) { switch(func->info->family) { case XC_FAMILY_LDA: xc_lda_exc_vxc(func, 1, &(point[0]), e, &(der[0])); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: xc_gga_exc_vxc(func, 1, &(point[0]), &(point[2]), e, &(der[0]), &(der[2])); break; } if(which == 0) return (*e)*(point[0] + point[1]); else return der[which-1]; } void get_vxc(xc_func_type *func, double point[5], double *e, double der[5]) { get_point(func, point, e, der, 0); } void get_fxc(xc_func_type *func, double point[5], double der[5][5]) { double v2rho[3], v2rhosigma[6], v2sigma[6]; int i, j; for(i=0; i<5; i++) for(j=0; j<5; j++) der[i][j] = 0.0; for(i=0; i<3; i++) v2rho[i] = 0.0; for(i=0; i<6; i++){ v2rhosigma[i] = 0.0; v2sigma[i] = 0.0; } switch(func->info->family) { case XC_FAMILY_LDA: xc_lda_fxc(func, 1, &(point[0]), v2rho); break; case XC_FAMILY_GGA: case XC_FAMILY_HYB_GGA: xc_gga_fxc(func, 1, &(point[0]), &(point[2]), v2rho, v2rhosigma, v2sigma); break; } der[0][0] = v2rho[0]; der[0][1] = der[1][0] = v2rho[1]; der[1][1] = v2rho[2]; der[0][2] = der[2][0] = v2rhosigma[0]; der[0][3] = der[3][0] = v2rhosigma[1]; der[0][4] = der[4][0] = v2rhosigma[2]; der[1][2] = der[2][1] = v2rhosigma[3]; der[1][3] = der[3][1] = v2rhosigma[4]; der[1][4] = der[4][1] = v2rhosigma[5]; der[2][2] = v2sigma[0]; der[2][3] = der[3][2] = v2sigma[1]; der[2][4] = der[4][2] = v2sigma[2]; der[3][3] = v2sigma[3]; der[3][4] = der[4][3] = v2sigma[4]; der[4][4] = v2sigma[5]; } void first_derivative(xc_func_type *func, double point[5], double der[5], int which) { int i; for(i=0; i<5; i++){ const double delta = 5e-10; double dd, p[5], v[5]; int j; if(nspin==1 && (i!=0 && i!=2)){ der[i] = 0.0; continue; } dd = point[i]*delta; if(dd < delta) dd = delta; for(j=0; j<5; j++) p[j] = point[j]; if(point[i]>=3.0*dd){ /* centered difference */ double e, em1, em2, ep1, ep2; p[i] = point[i] + dd; ep1 = get_point(func, p, &e, v, which); p[i] = point[i] + 2*dd; ep2 = get_point(func, p, &e, v, which); p[i] = point[i] - dd; /* backward point */ em1 = get_point(func, p, &e, v, which); p[i] = point[i] - 2*dd; /* backward point */ em2 = get_point(func, p, &e, v, which); der[i] = 1.0/2.0*(ep1 - em1); der[i] += 1.0/12.0*(em2 - 2*em1 + 2*ep1 - ep2); der[i] /= dd; }else{ /* we use a 5 point forward difference */ double e, e1, e2, e3, e4, e5; p[i] = point[i]; e1 = get_point(func, p, &e, v, which); p[i] = point[i] + dd; e2 = get_point(func, p, &e, v, which); p[i] = point[i] + 2.0*dd; e3 = get_point(func, p, &e, v, which); p[i] = point[i] + 3.0*dd; e4 = get_point(func, p, &e, v, which); p[i] = point[i] + 4.0*dd; e5 = get_point(func, p, &e, v, which); der[i] = (-e1 + e2); der[i] -= 1.0/2.0*( e1 - 2*e2 + e3); der[i] += 1.0/3.0*(-e1 + 3*e2 - 3*e3 + e4); der[i] -= 1.0/4.0*( e1 - 4*e2 + 6*e3 - 4*e4 + e5); der[i] /= dd; } } } void second_derivatives(xc_func_type *func, double point[5], double der[5][5]) { int i; for(i=0; i<5; i++){ first_derivative(func, point, der[i], i+1); } } void print_error(char *type, char *what, double diff, xc_func_type *func, double *p) { static char *red="\033[31;1m", *norm="\033[0m"; char *color; color = (diff > 5e-4) ? red : norm; printf("%s error %s: %s%g%s\n", type, what, color, diff, norm); if(func == NULL) return; printf(" point (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", p[0], p[1], p[2], p[3], p[4]); if(strcmp(what, "vrho")==0 || strcmp(what, "vsig")==0){ double e, v_an[5], v_fd[5]; int j; for(j=0; j<5; j++) v_fd[j] = v_an[j] = 0.0; get_vxc(func, p, &e, v_an); first_derivative(func, p, v_fd, 0); if(strcmp(what, "vrho") == 0){ printf(" analyt (% 8.2e, % 8.2e)\n", v_an[0], v_an[1]); printf(" fd (% 8.2e, % 8.2e)\n", v_fd[0], v_fd[1]); } if(strcmp(what, "vsig") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e)\n", v_an[2], v_an[3], v_an[4]); printf(" fd (% 8.2e, % 8.2e, % 8.2e)\n", v_fd[2], v_fd[3], v_fd[4]); } } if(strcmp(what, "v2rho2")==0 || strcmp(what, "v2rhosig")==0 || strcmp(what, "v2sig2")==0){ double f_an[5][5], f_fd[5][5]; get_fxc(func, p, f_an); second_derivatives(func, p, f_fd); if(strcmp(what, "v2rho2") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e)\n", f_an[0][0], f_an[0][1], f_an[1][1]); printf(" fd (% 8.2e, % 8.2e, % 8.2e)\n", f_fd[0][0], f_fd[0][1], f_fd[1][1]); } if(strcmp(what, "v2rhosig") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_an[2][0], f_an[3][0], f_an[4][0], f_an[2][1], f_an[3][1], f_an[4][1]); printf(" fd (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_fd[2][0], f_fd[3][0], f_fd[4][0], f_fd[2][1], f_fd[3][1], f_fd[4][1]); } if(strcmp(what, "v2sig2") == 0){ printf(" analyt (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_an[2][2], f_an[3][2], f_an[4][2], f_an[3][3], f_an[4][3], f_an[4][4]); printf(" fd (% 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e, % 8.2e)\n", f_fd[2][2], f_fd[3][2], f_fd[4][2], f_fd[3][3], f_fd[4][3], f_fd[4][4]); } } } #if defined(HAVE_FEENABLEEXCEPT) #define _GNU_SOURCE /* See feature_test_macros(7) */ #include #endif void test_functional(int functional) { xc_func_type func; const xc_func_info_type *info; int i, j, k, p_max[6][5]; double max_diff[6][5], avg_diff[6][5], val[5]; #if defined(HAVE_FEENABLEEXCEPT) feenableexcept(FE_INVALID | FE_OVERFLOW); #endif /* initialize functional */ if(xc_func_init(&func, functional, nspin) != 0){ fprintf(stderr, "Functional '%d' not found\n", functional); exit(1); } info = func.info; if(functional == XC_LDA_C_2D_PRM) xc_lda_c_2d_prm_set_params(&func, 10.0); for(k=0; k<6; k++) for(j=0; j<5; j++){ avg_diff[k][j] = 0.0; p_max[k][j] = 0; max_diff[k][j] = -1.0; } for(i=0; xc_trial_points[i][0]!=0.0; i++){ double e, v_fd[5], f_fd[5][5], v_an[5], f_an[5][5]; for(j=0; j<5; j++) v_fd[j] = v_an[j] = 0.0; get_val(xc_trial_points[i], val); /* first, get the analytic gradients */ get_vxc(&func, val, &e, v_an); /* now get the numerical gradients */ first_derivative(&func, val, v_fd, 0); if(info->flags & XC_FLAGS_HAVE_FXC){ /* initialize */ for(k=0; k<5; k++) for(j=0; j<5; j++) f_an[k][j] = f_fd[k][j] = 0.0; /* now get the second derivatives */ second_derivatives(&func, val, f_fd); get_fxc(&func, val, f_an); } /* make statistics */ for(j=0; j<5; j++){ double diff = fabs(v_an[j] - v_fd[j]); /* do not test in case of spin unpolarized or if spin down is zero */ if((nspin==1 || val[1]==0.0) && (j!=0 && j!=2)) continue; avg_diff[0][j] += diff; if(diff > max_diff[0][j]){ max_diff[0][j] = diff; p_max[0][j] = i; } if(info->flags & XC_FLAGS_HAVE_FXC){ for(k=0; k<5; k++){ /* do not test in case of spin unpolarized or if spin down is zero */ if((nspin==1 || val[1]==0.0) && (k!=0 && k!=2)) continue; diff = fabs(f_an[k][j] - f_fd[k][j]); avg_diff[k+1][j] += diff; if(diff > max_diff[k+1][j]){ max_diff[k+1][j] = diff; p_max[k+1][j] = i; } } } } } for(k=0; k<6; k++) for(j=0; j<5; j++){ avg_diff[k][j] /= i; } /* print statistics */ { double diff; printf("Functional: %s\n", info->name); print_error("Avg.", "vrho", (avg_diff[0][0] + avg_diff[0][1])/2.0, NULL, NULL); j = (max_diff[0][0] > max_diff[0][1]) ? 0 : 1; get_val(xc_trial_points[p_max[0][j]], val); print_error("Max.", "vrho", max_diff[0][j], &func, val); if(info->family > XC_FAMILY_LDA){ print_error("Avg.", "vsig", (avg_diff[0][2] + avg_diff[0][3] + avg_diff[0][4])/3.0, NULL, NULL); j = (max_diff[0][2] > max_diff[0][3]) ? 2 : 3; j = (max_diff[0][j] > max_diff[0][4]) ? j : 4; get_val(xc_trial_points[p_max[0][j]], val); print_error("Max.", "vsig", max_diff[0][j], &func, val); } if(info->flags & XC_FLAGS_HAVE_FXC){ diff = avg_diff[1][0] + avg_diff[1][1] + avg_diff[2][1]; diff = diff/3.0; print_error("Avg.", "v2rho2", diff, NULL, NULL); if(max_diff[1][0] > max_diff[1][1]) {i=1; j=0;} else {i=1; j=1;} if(max_diff[2][1] > max_diff[i][j]) {i=2; j=1;} get_val(xc_trial_points[p_max[i][j]], val); print_error("Max.", "v2rho2", max_diff[i][j], &func, val); if(info->family > XC_FAMILY_LDA){ diff = avg_diff[3][0] + avg_diff[4][0] + avg_diff[5][0] + avg_diff[3][1] + avg_diff[4][1] + avg_diff[5][1]; diff = diff/6.0; print_error("Avg.", "v2rhosig", diff, NULL, NULL); if(max_diff[3][0] > max_diff[4][0]) {i=3; j=0;} else {i=4; j=0;} if(max_diff[5][0] > max_diff[i][j]) {i=5; j=0;} if(max_diff[3][1] > max_diff[i][j]) {i=3; j=1;} if(max_diff[4][1] > max_diff[i][j]) {i=4; j=1;} if(max_diff[5][1] > max_diff[i][j]) {i=5; j=1;} get_val(xc_trial_points[p_max[i][j]], val); print_error("Max.", "v2rhosig", max_diff[i][j], &func, val); diff = avg_diff[3][2] + avg_diff[4][2] + avg_diff[5][2] + avg_diff[4][3] + avg_diff[5][3] + avg_diff[5][4]; diff = diff/6.0; print_error("Avg.", "v2sig2", diff, NULL, NULL); if(max_diff[3][2] > max_diff[4][2]) {i=3; j=2;} else {i=4; j=2;} if(max_diff[5][2] > max_diff[i][j]) {i=5; j=2;} if(max_diff[4][3] > max_diff[i][j]) {i=4; j=3;} if(max_diff[5][3] > max_diff[i][j]) {i=5; j=3;} if(max_diff[5][4] > max_diff[i][j]) {i=5; j=4;} get_val(xc_trial_points[p_max[i][j]], val); print_error("Max.", "v2sig2", max_diff[i][j], &func, val); } } } xc_func_end(&func); } /*----------------------------------------------------------*/ int main(int argc, char *argv[]) { if(argc != 2){ printf("Usage:\n%s funct\n", argv[0]); 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Marques # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU Lesser General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA use Getopt::Std; getopts("hf:s:b:"); $opt_h && usage(); $opt_f || usage(); # Handle options $top_srcdir = ($opt_s ? $opt_s : ".."); $top_builddir = ($opt_b ? $opt_b : ".."); $opt_f =~ s/(.*)/\L$1\E/; my $tmp_file = "/tmp/xc.tmp.$$"; my $exec_cmd = "$top_builddir/testsuite/xc-get_data"; # start by reading xc.h to get a list of the defined constants my %constants; read_xc_h(\%constants); $constants{"$opt_f"} || die "Functional '$opt_f' not found"; # check if we have a data file my $data_file = "$top_srcdir/testsuite/df_repo/$opt_f.data"; (-f $data_file && -r $data_file) || die "Could not read data file '$data_file'"; open DATA, "<$data_file"; my %data, $test_ok, $ntest; $test_ok = 0; $ntest = 0; while(data_read(*DATA, \%data) != 0){ my $mpol, @cmp; $ntest++; $mpol = ($data{"rhoa"} == $data{"rhob"} && $data{"sigmaaa"} == $data{"sigmabb"} && $data{"sigmaab"} == $data{"sigmabb"}) ? 1 : 2; $mpol = 2; my $ok; for($pol=2;$pol>=$mpol; $pol--){ $cmd1 = "$exec_cmd ".$constants{"$opt_f"}; $cmd2 = " ".$data{"rhoa"}." ".$data{"rhob"}; $cmd2 .= " ".$data{"sigmaaa"}." ".$data{"sigmaab"}." ".$data{"sigmabb"}; `$cmd1 $pol $cmd2 >$tmp_file`; open DATA2, "<$tmp_file"; my %data2; data_read(*DATA2, \%data2) || die "Could not read data file '$tmp_file'"; close DATA2; @cmp = ("zk", "vrhoa", "vsigmaaa"); if($data2{"v2rhoa2"} != 0.0){ push @cmp, ("v2rhoa2", "v2rhoasigmaaa", "v2sigmaaa2"); } if($pol == 1){ my $tmp = $data{"vsigmaaa"}; $data{"vsigmaaa"} = ($data{"vsigmaaa"} + $data{"vsigmaab"} + $data{"vsigmabb"})/4.0; if($data2{"v2rhoa2"} != 0.0){ #print $data{"v2rhoa2"}, "\n"; $data{"v2rhoa2"} = ($data{"v2rhoa2"} + $data{"v2rhoab"} + $data{"v2rhobb"})/2.0; #print $data{"v2rhoa2"}, "\n"; } $ok = cmp_data(\%data, \%data2, \@cmp); $data{"vsigmaaa"} = $tmp; }else{ if($data{"rhob"} != 0.0){ # compare both up and down channels push @cmp, ("vrhob", "vsigmaab", "vsigmabb"); if($data2{"v2rhoa2"} != 0.0){ push @cmp, ("v2rhoab", "v2rhob2", "v2rhoasigmaab", "v2rhoasigmabb", "v2rhobsigmaaa", "v2rhobsigmaab", "v2rhobsigmabb", "v2sigmaaaab", "v2sigmaaabb", "v2sigmaab2", "v2sigmaabbb", "v2sigmabb2"); } } $ok = cmp_data(\%data, \%data2, \@cmp); } } $ok && $test_ok++; } close DATA; unlink $tmp_file; exit ($ntest - $test_ok); ########################################### sub usage { print <. EndOfUsage exit 0; } ########################################### sub read_xc_h { my $c = shift; open FILE, "<$top_builddir/src/xc_funcs.h"; while($_ = ){ if(/^#define +(\S*) +(\S*)/){ my $name = $1; my $value = $2; $name =~ s/^XC_(.*)/\L$1\E/; $$c{$name} = $value; } } close FILE; } ########################################### sub data_read { my ($FILE, $data) = @_; while( ($line = <$FILE>) && !($line =~ /rhoa/) ){} $line || return 0; $line =~ / rhoa= (\S*) rhob= (\S*) sigmaaa= (\S*) sigmaab= (\S*) sigmabb= (\S*)/; $$data{"rhoa"} = $1; $$data{"rhob"} = $2; $$data{"sigmaaa"} = $3; $$data{"sigmaab"} = $4; $$data{"sigmabb"} = $5; my $n = 0; while($n++ < 24){ $line = <$FILE> || return 0; $line =~ /\s*(\S*)\s*=\s*(\S*)/; $$data{$1} = $2; } return 1; } sub cmp_data { my ($d1, $d2, $what) = @_; my $tol = 1e-10, $all_ok; $all_ok = 1; foreach $var (@$what){ $ok = (abs($$d1{$var}) < 1e-15 && abs($$d2{$var}) < 1e-15); if(!$ok){ $ok = (abs($$d1{$var} - $$d2{$var}) <= $tol*abs($$d1{$var})); } if(!$ok){ print "$var mismatch: ", $$d1{$var}, " != ", $$d2{$var}, "\n"; } $all_ok = $all_ok && $ok; } return $all_ok; } libxc-2.0.2/INSTALL0000644000100100017530000003633212167202377010574 00000000000000Installation Instructions ************************* Copyright (C) 1994, 1995, 1996, 1999, 2000, 2001, 2002, 2004, 2005, 2006, 2007, 2008, 2009 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 commands `./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. 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Until the bug is fixed you can use this workaround: CONFIG_SHELL=/bin/bash /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. 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Run `configure --help' for more details. libxc-2.0.2/NEWS0000644000100100017530000000035212167202377010233 00000000000000*) 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-2.0.2/PACKAGING0000644000100100017530000000051512167202377010744 00000000000000How to build: Standard ./configure; make; make install Dependencies: None New releases: 2013/07/10 Version 2.0.2 2013/01/21 Version 2.0.1 2012/11/28 Version 2.0.0 2011/05/12 Version 1.1 2010/07/09 Version 1.0 2009/04/26 Version 1.0-alpha Bugs & Patches: SVN server svn co http://www.tddft.org/svn/octopus/trunk/libxc libxc-2.0.2/xc_version.h.in0000644000100100017530000000176212167202400012462 00000000000000/* Copyright (C) 2012 M.A.L. Marques, M. Oliveira This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. 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IN NO EVENT SHALL THE # X CONSORTIUM BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN # AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNEC- # TION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE. # # Except as contained in this notice, the name of the X Consortium shall not # be used in advertising or otherwise to promote the sale, use or other deal- # ings in this Software without prior written authorization from the X Consor- # tium. # # # FSF changes to this file are in the public domain. # # Calling this script install-sh is preferred over install.sh, to prevent # `make' implicit rules from creating a file called install from it # when there is no Makefile. # # This script is compatible with the BSD install script, but was written # from scratch. nl=' ' IFS=" "" $nl" # set DOITPROG to echo to test this script # Don't use :- since 4.3BSD and earlier shells don't like it. doit=${DOITPROG-} if test -z "$doit"; then doit_exec=exec else doit_exec=$doit fi # Put in absolute file names if you don't have them in your path; # or use environment vars. chgrpprog=${CHGRPPROG-chgrp} chmodprog=${CHMODPROG-chmod} chownprog=${CHOWNPROG-chown} cmpprog=${CMPPROG-cmp} cpprog=${CPPROG-cp} mkdirprog=${MKDIRPROG-mkdir} mvprog=${MVPROG-mv} rmprog=${RMPROG-rm} stripprog=${STRIPPROG-strip} posix_glob='?' initialize_posix_glob=' test "$posix_glob" != "?" || { if (set -f) 2>/dev/null; then posix_glob= else posix_glob=: fi } ' posix_mkdir= # Desired mode of installed file. mode=0755 chgrpcmd= chmodcmd=$chmodprog chowncmd= mvcmd=$mvprog rmcmd="$rmprog -f" stripcmd= src= dst= dir_arg= dst_arg= copy_on_change=false no_target_directory= usage="\ Usage: $0 [OPTION]... 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See the # GNU General Public License for more details. # You should have received a copy of the GNU General Public License # along with this program. If not, see . # As a special exception to the GNU General Public License, if you # distribute this file as part of a program that contains a # configuration script generated by Autoconf, you may include it under # the same distribution terms that you use for the rest of that program. # Originally written by Alexandre Oliva . case $1 in '') echo "$0: No command. Try '$0 --help' for more information." 1>&2 exit 1; ;; -h | --h*) cat <<\EOF Usage: depcomp [--help] [--version] PROGRAM [ARGS] Run PROGRAMS ARGS to compile a file, generating dependencies as side-effects. Environment variables: depmode Dependency tracking mode. source Source file read by 'PROGRAMS ARGS'. object Object file output by 'PROGRAMS ARGS'. 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Likely further. if test -x /sbin/sysctl; then lt_cv_sys_max_cmd_len=`/sbin/sysctl -n kern.argmax` elif test -x /usr/sbin/sysctl; then lt_cv_sys_max_cmd_len=`/usr/sbin/sysctl -n kern.argmax` else lt_cv_sys_max_cmd_len=65536 # usable default for all BSDs fi # And add a safety zone lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` ;; interix*) # We know the value 262144 and hardcode it with a safety zone (like BSD) lt_cv_sys_max_cmd_len=196608 ;; os2*) # The test takes a long time on OS/2. lt_cv_sys_max_cmd_len=8192 ;; osf*) # Dr. Hans Ekkehard Plesser reports seeing a kernel panic running configure # due to this test when exec_disable_arg_limit is 1 on Tru64. It is not # nice to cause kernel panics so lets avoid the loop below. # First set a reasonable default. lt_cv_sys_max_cmd_len=16384 # if test -x /sbin/sysconfig; then case `/sbin/sysconfig -q proc exec_disable_arg_limit` in *1*) lt_cv_sys_max_cmd_len=-1 ;; esac fi ;; sco3.2v5*) lt_cv_sys_max_cmd_len=102400 ;; sysv5* | sco5v6* | sysv4.2uw2*) kargmax=`grep ARG_MAX /etc/conf/cf.d/stune 2>/dev/null` if test -n "$kargmax"; then lt_cv_sys_max_cmd_len=`echo $kargmax | sed 's/.*[ ]//'` else lt_cv_sys_max_cmd_len=32768 fi ;; *) lt_cv_sys_max_cmd_len=`(getconf ARG_MAX) 2> /dev/null` if test -n "$lt_cv_sys_max_cmd_len"; then lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 4` lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \* 3` else # Make teststring a little bigger before we do anything with it. # a 1K string should be a reasonable start. for i in 1 2 3 4 5 6 7 8 ; do teststring=$teststring$teststring done SHELL=${SHELL-${CONFIG_SHELL-/bin/sh}} # If test is not a shell built-in, we'll probably end up computing a # maximum length that is only half of the actual maximum length, but # we can't tell. while { test "X"`env echo "$teststring$teststring" 2>/dev/null` \ = "X$teststring$teststring"; } >/dev/null 2>&1 && test $i != 17 # 1/2 MB should be enough do i=`expr $i + 1` teststring=$teststring$teststring done # Only check the string length outside the loop. lt_cv_sys_max_cmd_len=`expr "X$teststring" : ".*" 2>&1` teststring= # Add a significant safety factor because C++ compilers can tack on # massive amounts of additional arguments before passing them to the # linker. It appears as though 1/2 is a usable value. lt_cv_sys_max_cmd_len=`expr $lt_cv_sys_max_cmd_len \/ 2` fi ;; esac fi if test -n $lt_cv_sys_max_cmd_len ; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sys_max_cmd_len" >&5 $as_echo "$lt_cv_sys_max_cmd_len" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: none" >&5 $as_echo "none" >&6; } fi max_cmd_len=$lt_cv_sys_max_cmd_len : ${CP="cp -f"} : ${MV="mv -f"} : ${RM="rm -f"} { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands some XSI constructs" >&5 $as_echo_n "checking whether the shell understands some XSI constructs... " >&6; } # Try some XSI features xsi_shell=no ( _lt_dummy="a/b/c" test "${_lt_dummy##*/},${_lt_dummy%/*},${_lt_dummy#??}"${_lt_dummy%"$_lt_dummy"}, \ = c,a/b,b/c, \ && eval 'test $(( 1 + 1 )) -eq 2 \ && test "${#_lt_dummy}" -eq 5' ) >/dev/null 2>&1 \ && xsi_shell=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $xsi_shell" >&5 $as_echo "$xsi_shell" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the shell understands \"+=\"" >&5 $as_echo_n "checking whether the shell understands \"+=\"... " >&6; } lt_shell_append=no ( foo=bar; set foo baz; eval "$1+=\$2" && test "$foo" = barbaz ) \ >/dev/null 2>&1 \ && lt_shell_append=yes { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_shell_append" >&5 $as_echo "$lt_shell_append" >&6; } if ( (MAIL=60; unset MAIL) || exit) >/dev/null 2>&1; then lt_unset=unset else lt_unset=false fi # test EBCDIC or ASCII case `echo X|tr X '\101'` in A) # ASCII based system # \n is not interpreted correctly by Solaris 8 /usr/ucb/tr lt_SP2NL='tr \040 \012' lt_NL2SP='tr \015\012 \040\040' ;; *) # EBCDIC based system lt_SP2NL='tr \100 \n' lt_NL2SP='tr \r\n \100\100' ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to convert $build file names to $host format" >&5 $as_echo_n "checking how to convert $build file names to $host format... " >&6; } if ${lt_cv_to_host_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_w32 ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_cygwin_to_w32 ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_w32 ;; esac ;; *-*-cygwin* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_host_file_cmd=func_convert_file_msys_to_cygwin ;; *-*-cygwin* ) lt_cv_to_host_file_cmd=func_convert_file_noop ;; * ) # otherwise, assume *nix lt_cv_to_host_file_cmd=func_convert_file_nix_to_cygwin ;; esac ;; * ) # unhandled hosts (and "normal" native builds) lt_cv_to_host_file_cmd=func_convert_file_noop ;; esac fi to_host_file_cmd=$lt_cv_to_host_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_host_file_cmd" >&5 $as_echo "$lt_cv_to_host_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to convert $build file names to toolchain format" >&5 $as_echo_n "checking how to convert $build file names to toolchain format... " >&6; } if ${lt_cv_to_tool_file_cmd+:} false; then : $as_echo_n "(cached) " >&6 else #assume ordinary cross tools, or native build. lt_cv_to_tool_file_cmd=func_convert_file_noop case $host in *-*-mingw* ) case $build in *-*-mingw* ) # actually msys lt_cv_to_tool_file_cmd=func_convert_file_msys_to_w32 ;; esac ;; esac fi to_tool_file_cmd=$lt_cv_to_tool_file_cmd { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_to_tool_file_cmd" >&5 $as_echo "$lt_cv_to_tool_file_cmd" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $LD option to reload object files" >&5 $as_echo_n "checking for $LD option to reload object files... " >&6; } if ${lt_cv_ld_reload_flag+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_reload_flag='-r' fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_reload_flag" >&5 $as_echo "$lt_cv_ld_reload_flag" >&6; } reload_flag=$lt_cv_ld_reload_flag case $reload_flag in "" | " "*) ;; *) reload_flag=" $reload_flag" ;; esac reload_cmds='$LD$reload_flag -o $output$reload_objs' case $host_os in cygwin* | mingw* | pw32* | cegcc*) if test "$GCC" != yes; then reload_cmds=false fi ;; darwin*) if test "$GCC" = yes; then reload_cmds='$LTCC $LTCFLAGS -nostdlib ${wl}-r -o $output$reload_objs' else reload_cmds='$LD$reload_flag -o $output$reload_objs' fi ;; esac if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}objdump", so it can be a program name with args. set dummy ${ac_tool_prefix}objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OBJDUMP"; then ac_cv_prog_OBJDUMP="$OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OBJDUMP="${ac_tool_prefix}objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OBJDUMP=$ac_cv_prog_OBJDUMP if test -n "$OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OBJDUMP" >&5 $as_echo "$OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OBJDUMP"; then ac_ct_OBJDUMP=$OBJDUMP # Extract the first word of "objdump", so it can be a program name with args. set dummy objdump; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OBJDUMP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OBJDUMP"; then ac_cv_prog_ac_ct_OBJDUMP="$ac_ct_OBJDUMP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OBJDUMP="objdump" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OBJDUMP=$ac_cv_prog_ac_ct_OBJDUMP if test -n "$ac_ct_OBJDUMP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OBJDUMP" >&5 $as_echo "$ac_ct_OBJDUMP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OBJDUMP" = x; then OBJDUMP="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OBJDUMP=$ac_ct_OBJDUMP fi else OBJDUMP="$ac_cv_prog_OBJDUMP" fi test -z "$OBJDUMP" && OBJDUMP=objdump { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to recognize dependent libraries" >&5 $as_echo_n "checking how to recognize dependent libraries... " >&6; } if ${lt_cv_deplibs_check_method+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_file_magic_cmd='$MAGIC_CMD' lt_cv_file_magic_test_file= lt_cv_deplibs_check_method='unknown' # Need to set the preceding variable on all platforms that support # interlibrary dependencies. # 'none' -- dependencies not supported. # `unknown' -- same as none, but documents that we really don't know. # 'pass_all' -- all dependencies passed with no checks. # 'test_compile' -- check by making test program. # 'file_magic [[regex]]' -- check by looking for files in library path # which responds to the $file_magic_cmd with a given extended regex. # If you have `file' or equivalent on your system and you're not sure # whether `pass_all' will *always* work, you probably want this one. case $host_os in aix[4-9]*) lt_cv_deplibs_check_method=pass_all ;; beos*) lt_cv_deplibs_check_method=pass_all ;; bsdi[45]*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib)' lt_cv_file_magic_cmd='/usr/bin/file -L' lt_cv_file_magic_test_file=/shlib/libc.so ;; cygwin*) # func_win32_libid is a shell function defined in ltmain.sh lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' ;; mingw* | pw32*) # Base MSYS/MinGW do not provide the 'file' command needed by # func_win32_libid shell function, so use a weaker test based on 'objdump', # unless we find 'file', for example because we are cross-compiling. # func_win32_libid assumes BSD nm, so disallow it if using MS dumpbin. if ( test "$lt_cv_nm_interface" = "BSD nm" && file / ) >/dev/null 2>&1; then lt_cv_deplibs_check_method='file_magic ^x86 archive import|^x86 DLL' lt_cv_file_magic_cmd='func_win32_libid' else # Keep this pattern in sync with the one in func_win32_libid. lt_cv_deplibs_check_method='file_magic file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' lt_cv_file_magic_cmd='$OBJDUMP -f' fi ;; cegcc*) # use the weaker test based on 'objdump'. See mingw*. lt_cv_deplibs_check_method='file_magic file format pe-arm-.*little(.*architecture: arm)?' lt_cv_file_magic_cmd='$OBJDUMP -f' ;; darwin* | rhapsody*) lt_cv_deplibs_check_method=pass_all ;; freebsd* | dragonfly*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then case $host_cpu in i*86 ) # Not sure whether the presence of OpenBSD here was a mistake. # Let's accept both of them until this is cleared up. lt_cv_deplibs_check_method='file_magic (FreeBSD|OpenBSD|DragonFly)/i[3-9]86 (compact )?demand paged shared library' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=`echo /usr/lib/libc.so.*` ;; esac else lt_cv_deplibs_check_method=pass_all fi ;; gnu*) lt_cv_deplibs_check_method=pass_all ;; haiku*) lt_cv_deplibs_check_method=pass_all ;; hpux10.20* | hpux11*) lt_cv_file_magic_cmd=/usr/bin/file case $host_cpu in ia64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF-[0-9][0-9]) shared object file - IA64' lt_cv_file_magic_test_file=/usr/lib/hpux32/libc.so ;; hppa*64*) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|ELF[ -][0-9][0-9])(-bit)?( [LM]SB)? shared object( file)?[, -]* PA-RISC [0-9]\.[0-9]' lt_cv_file_magic_test_file=/usr/lib/pa20_64/libc.sl ;; *) lt_cv_deplibs_check_method='file_magic (s[0-9][0-9][0-9]|PA-RISC[0-9]\.[0-9]) shared library' lt_cv_file_magic_test_file=/usr/lib/libc.sl ;; esac ;; interix[3-9]*) # PIC code is broken on Interix 3.x, that's why |\.a not |_pic\.a here lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|\.a)$' ;; irix5* | irix6* | nonstopux*) case $LD in *-32|*"-32 ") libmagic=32-bit;; *-n32|*"-n32 ") libmagic=N32;; *-64|*"-64 ") libmagic=64-bit;; *) libmagic=never-match;; esac lt_cv_deplibs_check_method=pass_all ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) lt_cv_deplibs_check_method=pass_all ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ > /dev/null; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so|_pic\.a)$' fi ;; newos6*) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (executable|dynamic lib)' lt_cv_file_magic_cmd=/usr/bin/file lt_cv_file_magic_test_file=/usr/lib/libnls.so ;; *nto* | *qnx*) lt_cv_deplibs_check_method=pass_all ;; openbsd*) if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|\.so|_pic\.a)$' else lt_cv_deplibs_check_method='match_pattern /lib[^/]+(\.so\.[0-9]+\.[0-9]+|_pic\.a)$' fi ;; osf3* | osf4* | osf5*) lt_cv_deplibs_check_method=pass_all ;; rdos*) lt_cv_deplibs_check_method=pass_all ;; solaris*) lt_cv_deplibs_check_method=pass_all ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) lt_cv_deplibs_check_method=pass_all ;; sysv4 | sysv4.3*) case $host_vendor in motorola) lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [ML]SB (shared object|dynamic lib) M[0-9][0-9]* Version [0-9]' lt_cv_file_magic_test_file=`echo /usr/lib/libc.so*` ;; ncr) lt_cv_deplibs_check_method=pass_all ;; sequent) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method='file_magic ELF [0-9][0-9]*-bit [LM]SB (shared object|dynamic lib )' ;; sni) lt_cv_file_magic_cmd='/bin/file' lt_cv_deplibs_check_method="file_magic ELF [0-9][0-9]*-bit [LM]SB dynamic lib" lt_cv_file_magic_test_file=/lib/libc.so ;; siemens) lt_cv_deplibs_check_method=pass_all ;; pc) lt_cv_deplibs_check_method=pass_all ;; esac ;; tpf*) lt_cv_deplibs_check_method=pass_all ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_deplibs_check_method" >&5 $as_echo "$lt_cv_deplibs_check_method" >&6; } file_magic_glob= want_nocaseglob=no if test "$build" = "$host"; then case $host_os in mingw* | pw32*) if ( shopt | grep nocaseglob ) >/dev/null 2>&1; then want_nocaseglob=yes else file_magic_glob=`echo aAbBcCdDeEfFgGhHiIjJkKlLmMnNoOpPqQrRsStTuUvVwWxXyYzZ | $SED -e "s/\(..\)/s\/[\1]\/[\1]\/g;/g"` fi ;; esac fi file_magic_cmd=$lt_cv_file_magic_cmd deplibs_check_method=$lt_cv_deplibs_check_method test -z "$deplibs_check_method" && deplibs_check_method=unknown if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dlltool", so it can be a program name with args. set dummy ${ac_tool_prefix}dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DLLTOOL"; then ac_cv_prog_DLLTOOL="$DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DLLTOOL="${ac_tool_prefix}dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DLLTOOL=$ac_cv_prog_DLLTOOL if test -n "$DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DLLTOOL" >&5 $as_echo "$DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DLLTOOL"; then ac_ct_DLLTOOL=$DLLTOOL # Extract the first word of "dlltool", so it can be a program name with args. set dummy dlltool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DLLTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DLLTOOL"; then ac_cv_prog_ac_ct_DLLTOOL="$ac_ct_DLLTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DLLTOOL="dlltool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DLLTOOL=$ac_cv_prog_ac_ct_DLLTOOL if test -n "$ac_ct_DLLTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DLLTOOL" >&5 $as_echo "$ac_ct_DLLTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DLLTOOL" = x; then DLLTOOL="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DLLTOOL=$ac_ct_DLLTOOL fi else DLLTOOL="$ac_cv_prog_DLLTOOL" fi test -z "$DLLTOOL" && DLLTOOL=dlltool { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to associate runtime and link libraries" >&5 $as_echo_n "checking how to associate runtime and link libraries... " >&6; } if ${lt_cv_sharedlib_from_linklib_cmd+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_sharedlib_from_linklib_cmd='unknown' case $host_os in cygwin* | mingw* | pw32* | cegcc*) # two different shell functions defined in ltmain.sh # decide which to use based on capabilities of $DLLTOOL case `$DLLTOOL --help 2>&1` in *--identify-strict*) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib ;; *) lt_cv_sharedlib_from_linklib_cmd=func_cygming_dll_for_implib_fallback ;; esac ;; *) # fallback: assume linklib IS sharedlib lt_cv_sharedlib_from_linklib_cmd="$ECHO" ;; esac fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_sharedlib_from_linklib_cmd" >&5 $as_echo "$lt_cv_sharedlib_from_linklib_cmd" >&6; } sharedlib_from_linklib_cmd=$lt_cv_sharedlib_from_linklib_cmd test -z "$sharedlib_from_linklib_cmd" && sharedlib_from_linklib_cmd=$ECHO if test -n "$ac_tool_prefix"; then for ac_prog in ar do # Extract the first word of "$ac_tool_prefix$ac_prog", so it can be a program name with args. set dummy $ac_tool_prefix$ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$AR"; then ac_cv_prog_AR="$AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_AR="$ac_tool_prefix$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi AR=$ac_cv_prog_AR if test -n "$AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $AR" >&5 $as_echo "$AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$AR" && break done fi if test -z "$AR"; then ac_ct_AR=$AR for ac_prog in ar do # Extract the first word of "$ac_prog", so it can be a program name with args. set dummy $ac_prog; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_AR+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_AR"; then ac_cv_prog_ac_ct_AR="$ac_ct_AR" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_AR="$ac_prog" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_AR=$ac_cv_prog_ac_ct_AR if test -n "$ac_ct_AR"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_AR" >&5 $as_echo "$ac_ct_AR" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi test -n "$ac_ct_AR" && break done if test "x$ac_ct_AR" = x; then AR="false" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac AR=$ac_ct_AR fi fi : ${AR=ar} : ${AR_FLAGS=cru} { $as_echo "$as_me:${as_lineno-$LINENO}: checking for archiver @FILE support" >&5 $as_echo_n "checking for archiver @FILE support... " >&6; } if ${lt_cv_ar_at_file+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ar_at_file=no cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_compile "$LINENO"; then : echo conftest.$ac_objext > conftest.lst lt_ar_try='$AR $AR_FLAGS libconftest.a @conftest.lst >&5' { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test "$ac_status" -eq 0; then # Ensure the archiver fails upon bogus file names. rm -f conftest.$ac_objext libconftest.a { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$lt_ar_try\""; } >&5 (eval $lt_ar_try) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } if test "$ac_status" -ne 0; then lt_cv_ar_at_file=@ fi fi rm -f conftest.* libconftest.a fi rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ar_at_file" >&5 $as_echo "$lt_cv_ar_at_file" >&6; } if test "x$lt_cv_ar_at_file" = xno; then archiver_list_spec= else archiver_list_spec=$lt_cv_ar_at_file fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}strip", so it can be a program name with args. set dummy ${ac_tool_prefix}strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$STRIP"; then ac_cv_prog_STRIP="$STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_STRIP="${ac_tool_prefix}strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi STRIP=$ac_cv_prog_STRIP if test -n "$STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $STRIP" >&5 $as_echo "$STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_STRIP"; then ac_ct_STRIP=$STRIP # Extract the first word of "strip", so it can be a program name with args. set dummy strip; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_STRIP+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_STRIP"; then ac_cv_prog_ac_ct_STRIP="$ac_ct_STRIP" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_STRIP="strip" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_STRIP=$ac_cv_prog_ac_ct_STRIP if test -n "$ac_ct_STRIP"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_STRIP" >&5 $as_echo "$ac_ct_STRIP" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_STRIP" = x; then STRIP=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac STRIP=$ac_ct_STRIP fi else STRIP="$ac_cv_prog_STRIP" fi test -z "$STRIP" && STRIP=: if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}ranlib", so it can be a program name with args. set dummy ${ac_tool_prefix}ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$RANLIB"; then ac_cv_prog_RANLIB="$RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_RANLIB="${ac_tool_prefix}ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi RANLIB=$ac_cv_prog_RANLIB if test -n "$RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $RANLIB" >&5 $as_echo "$RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_RANLIB"; then ac_ct_RANLIB=$RANLIB # Extract the first word of "ranlib", so it can be a program name with args. set dummy ranlib; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_RANLIB+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_RANLIB"; then ac_cv_prog_ac_ct_RANLIB="$ac_ct_RANLIB" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_RANLIB="ranlib" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_RANLIB=$ac_cv_prog_ac_ct_RANLIB if test -n "$ac_ct_RANLIB"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_RANLIB" >&5 $as_echo "$ac_ct_RANLIB" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_RANLIB" = x; then RANLIB=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac RANLIB=$ac_ct_RANLIB fi else RANLIB="$ac_cv_prog_RANLIB" fi test -z "$RANLIB" && RANLIB=: # Determine commands to create old-style static archives. old_archive_cmds='$AR $AR_FLAGS $oldlib$oldobjs' old_postinstall_cmds='chmod 644 $oldlib' old_postuninstall_cmds= if test -n "$RANLIB"; then case $host_os in openbsd*) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB -t \$tool_oldlib" ;; *) old_postinstall_cmds="$old_postinstall_cmds~\$RANLIB \$tool_oldlib" ;; esac old_archive_cmds="$old_archive_cmds~\$RANLIB \$tool_oldlib" fi case $host_os in darwin*) lock_old_archive_extraction=yes ;; *) lock_old_archive_extraction=no ;; esac # If no C compiler was specified, use CC. LTCC=${LTCC-"$CC"} # If no C compiler flags were specified, use CFLAGS. LTCFLAGS=${LTCFLAGS-"$CFLAGS"} # Allow CC to be a program name with arguments. compiler=$CC # Check for command to grab the raw symbol name followed by C symbol from nm. { $as_echo "$as_me:${as_lineno-$LINENO}: checking command to parse $NM output from $compiler object" >&5 $as_echo_n "checking command to parse $NM output from $compiler object... " >&6; } if ${lt_cv_sys_global_symbol_pipe+:} false; then : $as_echo_n "(cached) " >&6 else # These are sane defaults that work on at least a few old systems. # [They come from Ultrix. What could be older than Ultrix?!! ;)] # Character class describing NM global symbol codes. symcode='[BCDEGRST]' # Regexp to match symbols that can be accessed directly from C. sympat='\([_A-Za-z][_A-Za-z0-9]*\)' # Define system-specific variables. case $host_os in aix*) symcode='[BCDT]' ;; cygwin* | mingw* | pw32* | cegcc*) symcode='[ABCDGISTW]' ;; hpux*) if test "$host_cpu" = ia64; then symcode='[ABCDEGRST]' fi ;; irix* | nonstopux*) symcode='[BCDEGRST]' ;; osf*) symcode='[BCDEGQRST]' ;; solaris*) symcode='[BDRT]' ;; sco3.2v5*) symcode='[DT]' ;; sysv4.2uw2*) symcode='[DT]' ;; sysv5* | sco5v6* | unixware* | OpenUNIX*) symcode='[ABDT]' ;; sysv4) symcode='[DFNSTU]' ;; esac # If we're using GNU nm, then use its standard symbol codes. case `$NM -V 2>&1` in *GNU* | *'with BFD'*) symcode='[ABCDGIRSTW]' ;; esac # Transform an extracted symbol line into a proper C declaration. # Some systems (esp. on ia64) link data and code symbols differently, # so use this general approach. lt_cv_sys_global_symbol_to_cdecl="sed -n -e 's/^T .* \(.*\)$/extern int \1();/p' -e 's/^$symcode* .* \(.*\)$/extern char \1;/p'" # Transform an extracted symbol line into symbol name and symbol address lt_cv_sys_global_symbol_to_c_name_address="sed -n -e 's/^: \([^ ]*\)[ ]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"\2\", (void *) \&\2},/p'" lt_cv_sys_global_symbol_to_c_name_address_lib_prefix="sed -n -e 's/^: \([^ ]*\)[ ]*$/ {\\\"\1\\\", (void *) 0},/p' -e 's/^$symcode* \([^ ]*\) \(lib[^ ]*\)$/ {\"\2\", (void *) \&\2},/p' -e 's/^$symcode* \([^ ]*\) \([^ ]*\)$/ {\"lib\2\", (void *) \&\2},/p'" # Handle CRLF in mingw tool chain opt_cr= case $build_os in mingw*) opt_cr=`$ECHO 'x\{0,1\}' | tr x '\015'` # option cr in regexp ;; esac # Try without a prefix underscore, then with it. for ac_symprfx in "" "_"; do # Transform symcode, sympat, and symprfx into a raw symbol and a C symbol. symxfrm="\\1 $ac_symprfx\\2 \\2" # Write the raw and C identifiers. if test "$lt_cv_nm_interface" = "MS dumpbin"; then # Fake it for dumpbin and say T for any non-static function # and D for any global variable. # Also find C++ and __fastcall symbols from MSVC++, # which start with @ or ?. lt_cv_sys_global_symbol_pipe="$AWK '"\ " {last_section=section; section=\$ 3};"\ " /^COFF SYMBOL TABLE/{for(i in hide) delete hide[i]};"\ " /Section length .*#relocs.*(pick any)/{hide[last_section]=1};"\ " \$ 0!~/External *\|/{next};"\ " / 0+ UNDEF /{next}; / UNDEF \([^|]\)*()/{next};"\ " {if(hide[section]) next};"\ " {f=0}; \$ 0~/\(\).*\|/{f=1}; {printf f ? \"T \" : \"D \"};"\ " {split(\$ 0, a, /\||\r/); split(a[2], s)};"\ " s[1]~/^[@?]/{print s[1], s[1]; next};"\ " s[1]~prfx {split(s[1],t,\"@\"); print t[1], substr(t[1],length(prfx))}"\ " ' prfx=^$ac_symprfx" else lt_cv_sys_global_symbol_pipe="sed -n -e 's/^.*[ ]\($symcode$symcode*\)[ ][ ]*$ac_symprfx$sympat$opt_cr$/$symxfrm/p'" fi lt_cv_sys_global_symbol_pipe="$lt_cv_sys_global_symbol_pipe | sed '/ __gnu_lto/d'" # Check to see that the pipe works correctly. pipe_works=no rm -f conftest* cat > conftest.$ac_ext <<_LT_EOF #ifdef __cplusplus extern "C" { #endif char nm_test_var; void nm_test_func(void); void nm_test_func(void){} #ifdef __cplusplus } #endif int main(){nm_test_var='a';nm_test_func();return(0);} _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then # Now try to grab the symbols. nlist=conftest.nm if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist\""; } >&5 (eval $NM conftest.$ac_objext \| "$lt_cv_sys_global_symbol_pipe" \> $nlist) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s "$nlist"; then # Try sorting and uniquifying the output. if sort "$nlist" | uniq > "$nlist"T; then mv -f "$nlist"T "$nlist" else rm -f "$nlist"T fi # Make sure that we snagged all the symbols we need. if $GREP ' nm_test_var$' "$nlist" >/dev/null; then if $GREP ' nm_test_func$' "$nlist" >/dev/null; then cat <<_LT_EOF > conftest.$ac_ext /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined(_WIN32) || defined(__CYGWIN__) || defined(_WIN32_WCE) /* DATA imports from DLLs on WIN32 con't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined(__osf__) /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif #ifdef __cplusplus extern "C" { #endif _LT_EOF # Now generate the symbol file. eval "$lt_cv_sys_global_symbol_to_cdecl"' < "$nlist" | $GREP -v main >> conftest.$ac_ext' cat <<_LT_EOF >> conftest.$ac_ext /* The mapping between symbol names and symbols. */ LT_DLSYM_CONST struct { const char *name; void *address; } lt__PROGRAM__LTX_preloaded_symbols[] = { { "@PROGRAM@", (void *) 0 }, _LT_EOF $SED "s/^$symcode$symcode* \(.*\) \(.*\)$/ {\"\2\", (void *) \&\2},/" < "$nlist" | $GREP -v main >> conftest.$ac_ext cat <<\_LT_EOF >> conftest.$ac_ext {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt__PROGRAM__LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif _LT_EOF # Now try linking the two files. mv conftest.$ac_objext conftstm.$ac_objext lt_globsym_save_LIBS=$LIBS lt_globsym_save_CFLAGS=$CFLAGS LIBS="conftstm.$ac_objext" CFLAGS="$CFLAGS$lt_prog_compiler_no_builtin_flag" if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext}; then pipe_works=yes fi LIBS=$lt_globsym_save_LIBS CFLAGS=$lt_globsym_save_CFLAGS else echo "cannot find nm_test_func in $nlist" >&5 fi else echo "cannot find nm_test_var in $nlist" >&5 fi else echo "cannot run $lt_cv_sys_global_symbol_pipe" >&5 fi else echo "$progname: failed program was:" >&5 cat conftest.$ac_ext >&5 fi rm -rf conftest* conftst* # Do not use the global_symbol_pipe unless it works. if test "$pipe_works" = yes; then break else lt_cv_sys_global_symbol_pipe= fi done fi if test -z "$lt_cv_sys_global_symbol_pipe"; then lt_cv_sys_global_symbol_to_cdecl= fi if test -z "$lt_cv_sys_global_symbol_pipe$lt_cv_sys_global_symbol_to_cdecl"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: failed" >&5 $as_echo "failed" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: ok" >&5 $as_echo "ok" >&6; } fi # Response file support. if test "$lt_cv_nm_interface" = "MS dumpbin"; then nm_file_list_spec='@' elif $NM --help 2>/dev/null | grep '[@]FILE' >/dev/null; then nm_file_list_spec='@' fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for sysroot" >&5 $as_echo_n "checking for sysroot... " >&6; } # Check whether --with-sysroot was given. if test "${with_sysroot+set}" = set; then : withval=$with_sysroot; else with_sysroot=no fi lt_sysroot= case ${with_sysroot} in #( yes) if test "$GCC" = yes; then lt_sysroot=`$CC --print-sysroot 2>/dev/null` fi ;; #( /*) lt_sysroot=`echo "$with_sysroot" | sed -e "$sed_quote_subst"` ;; #( no|'') ;; #( *) { $as_echo "$as_me:${as_lineno-$LINENO}: result: ${with_sysroot}" >&5 $as_echo "${with_sysroot}" >&6; } as_fn_error $? "The sysroot must be an absolute path." "$LINENO" 5 ;; esac { $as_echo "$as_me:${as_lineno-$LINENO}: result: ${lt_sysroot:-no}" >&5 $as_echo "${lt_sysroot:-no}" >&6; } # Check whether --enable-libtool-lock was given. if test "${enable_libtool_lock+set}" = set; then : enableval=$enable_libtool_lock; fi test "x$enable_libtool_lock" != xno && enable_libtool_lock=yes # Some flags need to be propagated to the compiler or linker for good # libtool support. case $host in ia64-*-hpux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.$ac_objext` in *ELF-32*) HPUX_IA64_MODE="32" ;; *ELF-64*) HPUX_IA64_MODE="64" ;; esac fi rm -rf conftest* ;; *-*-irix6*) # Find out which ABI we are using. echo '#line '$LINENO' "configure"' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then if test "$lt_cv_prog_gnu_ld" = yes; then case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -melf32bsmip" ;; *N32*) LD="${LD-ld} -melf32bmipn32" ;; *64-bit*) LD="${LD-ld} -melf64bmip" ;; esac else case `/usr/bin/file conftest.$ac_objext` in *32-bit*) LD="${LD-ld} -32" ;; *N32*) LD="${LD-ld} -n32" ;; *64-bit*) LD="${LD-ld} -64" ;; esac fi fi rm -rf conftest* ;; x86_64-*kfreebsd*-gnu|x86_64-*linux*|ppc*-*linux*|powerpc*-*linux*| \ s390*-*linux*|s390*-*tpf*|sparc*-*linux*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *32-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_i386_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_i386" ;; ppc64-*linux*|powerpc64-*linux*) LD="${LD-ld} -m elf32ppclinux" ;; s390x-*linux*) LD="${LD-ld} -m elf_s390" ;; sparc64-*linux*) LD="${LD-ld} -m elf32_sparc" ;; esac ;; *64-bit*) case $host in x86_64-*kfreebsd*-gnu) LD="${LD-ld} -m elf_x86_64_fbsd" ;; x86_64-*linux*) LD="${LD-ld} -m elf_x86_64" ;; ppc*-*linux*|powerpc*-*linux*) LD="${LD-ld} -m elf64ppc" ;; s390*-*linux*|s390*-*tpf*) LD="${LD-ld} -m elf64_s390" ;; sparc*-*linux*) LD="${LD-ld} -m elf64_sparc" ;; esac ;; esac fi rm -rf conftest* ;; *-*-sco3.2v5*) # On SCO OpenServer 5, we need -belf to get full-featured binaries. SAVE_CFLAGS="$CFLAGS" CFLAGS="$CFLAGS -belf" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the C compiler needs -belf" >&5 $as_echo_n "checking whether the C compiler needs -belf... " >&6; } if ${lt_cv_cc_needs_belf+:} false; then : $as_echo_n "(cached) " >&6 else ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_cc_needs_belf=yes else lt_cv_cc_needs_belf=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_cc_needs_belf" >&5 $as_echo "$lt_cv_cc_needs_belf" >&6; } if test x"$lt_cv_cc_needs_belf" != x"yes"; then # this is probably gcc 2.8.0, egcs 1.0 or newer; no need for -belf CFLAGS="$SAVE_CFLAGS" fi ;; *-*solaris*) # Find out which ABI we are using. echo 'int i;' > conftest.$ac_ext if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_compile\""; } >&5 (eval $ac_compile) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; }; then case `/usr/bin/file conftest.o` in *64-bit*) case $lt_cv_prog_gnu_ld in yes*) case $host in i?86-*-solaris*) LD="${LD-ld} -m elf_x86_64" ;; sparc*-*-solaris*) LD="${LD-ld} -m elf64_sparc" ;; esac # GNU ld 2.21 introduced _sol2 emulations. Use them if available. if ${LD-ld} -V | grep _sol2 >/dev/null 2>&1; then LD="${LD-ld}_sol2" fi ;; *) if ${LD-ld} -64 -r -o conftest2.o conftest.o >/dev/null 2>&1; then LD="${LD-ld} -64" fi ;; esac ;; esac fi rm -rf conftest* ;; esac need_locks="$enable_libtool_lock" if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}mt", so it can be a program name with args. set dummy ${ac_tool_prefix}mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$MANIFEST_TOOL"; then ac_cv_prog_MANIFEST_TOOL="$MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_MANIFEST_TOOL="${ac_tool_prefix}mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi MANIFEST_TOOL=$ac_cv_prog_MANIFEST_TOOL if test -n "$MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $MANIFEST_TOOL" >&5 $as_echo "$MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_MANIFEST_TOOL"; then ac_ct_MANIFEST_TOOL=$MANIFEST_TOOL # Extract the first word of "mt", so it can be a program name with args. set dummy mt; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_MANIFEST_TOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_MANIFEST_TOOL"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="$ac_ct_MANIFEST_TOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_MANIFEST_TOOL="mt" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_MANIFEST_TOOL=$ac_cv_prog_ac_ct_MANIFEST_TOOL if test -n "$ac_ct_MANIFEST_TOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_MANIFEST_TOOL" >&5 $as_echo "$ac_ct_MANIFEST_TOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_MANIFEST_TOOL" = x; then MANIFEST_TOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac MANIFEST_TOOL=$ac_ct_MANIFEST_TOOL fi else MANIFEST_TOOL="$ac_cv_prog_MANIFEST_TOOL" fi test -z "$MANIFEST_TOOL" && MANIFEST_TOOL=mt { $as_echo "$as_me:${as_lineno-$LINENO}: checking if $MANIFEST_TOOL is a manifest tool" >&5 $as_echo_n "checking if $MANIFEST_TOOL is a manifest tool... " >&6; } if ${lt_cv_path_mainfest_tool+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_path_mainfest_tool=no echo "$as_me:$LINENO: $MANIFEST_TOOL '-?'" >&5 $MANIFEST_TOOL '-?' 2>conftest.err > conftest.out cat conftest.err >&5 if $GREP 'Manifest Tool' conftest.out > /dev/null; then lt_cv_path_mainfest_tool=yes fi rm -f conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_path_mainfest_tool" >&5 $as_echo "$lt_cv_path_mainfest_tool" >&6; } if test "x$lt_cv_path_mainfest_tool" != xyes; then MANIFEST_TOOL=: fi case $host_os in rhapsody* | darwin*) if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}dsymutil", so it can be a program name with args. set dummy ${ac_tool_prefix}dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$DSYMUTIL"; then ac_cv_prog_DSYMUTIL="$DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_DSYMUTIL="${ac_tool_prefix}dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi DSYMUTIL=$ac_cv_prog_DSYMUTIL if test -n "$DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $DSYMUTIL" >&5 $as_echo "$DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_DSYMUTIL"; then ac_ct_DSYMUTIL=$DSYMUTIL # Extract the first word of "dsymutil", so it can be a program name with args. set dummy dsymutil; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_DSYMUTIL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_DSYMUTIL"; then ac_cv_prog_ac_ct_DSYMUTIL="$ac_ct_DSYMUTIL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_DSYMUTIL="dsymutil" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_DSYMUTIL=$ac_cv_prog_ac_ct_DSYMUTIL if test -n "$ac_ct_DSYMUTIL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_DSYMUTIL" >&5 $as_echo "$ac_ct_DSYMUTIL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_DSYMUTIL" = x; then DSYMUTIL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac DSYMUTIL=$ac_ct_DSYMUTIL fi else DSYMUTIL="$ac_cv_prog_DSYMUTIL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}nmedit", so it can be a program name with args. set dummy ${ac_tool_prefix}nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$NMEDIT"; then ac_cv_prog_NMEDIT="$NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_NMEDIT="${ac_tool_prefix}nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi NMEDIT=$ac_cv_prog_NMEDIT if test -n "$NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $NMEDIT" >&5 $as_echo "$NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_NMEDIT"; then ac_ct_NMEDIT=$NMEDIT # Extract the first word of "nmedit", so it can be a program name with args. set dummy nmedit; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_NMEDIT+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_NMEDIT"; then ac_cv_prog_ac_ct_NMEDIT="$ac_ct_NMEDIT" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_NMEDIT="nmedit" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_NMEDIT=$ac_cv_prog_ac_ct_NMEDIT if test -n "$ac_ct_NMEDIT"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_NMEDIT" >&5 $as_echo "$ac_ct_NMEDIT" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_NMEDIT" = x; then NMEDIT=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac NMEDIT=$ac_ct_NMEDIT fi else NMEDIT="$ac_cv_prog_NMEDIT" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}lipo", so it can be a program name with args. set dummy ${ac_tool_prefix}lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$LIPO"; then ac_cv_prog_LIPO="$LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_LIPO="${ac_tool_prefix}lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi LIPO=$ac_cv_prog_LIPO if test -n "$LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $LIPO" >&5 $as_echo "$LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_LIPO"; then ac_ct_LIPO=$LIPO # Extract the first word of "lipo", so it can be a program name with args. set dummy lipo; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_LIPO+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_LIPO"; then ac_cv_prog_ac_ct_LIPO="$ac_ct_LIPO" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_LIPO="lipo" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_LIPO=$ac_cv_prog_ac_ct_LIPO if test -n "$ac_ct_LIPO"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_LIPO" >&5 $as_echo "$ac_ct_LIPO" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_LIPO" = x; then LIPO=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac LIPO=$ac_ct_LIPO fi else LIPO="$ac_cv_prog_LIPO" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool", so it can be a program name with args. set dummy ${ac_tool_prefix}otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL"; then ac_cv_prog_OTOOL="$OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL="${ac_tool_prefix}otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL=$ac_cv_prog_OTOOL if test -n "$OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL" >&5 $as_echo "$OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL"; then ac_ct_OTOOL=$OTOOL # Extract the first word of "otool", so it can be a program name with args. set dummy otool; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OTOOL+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL"; then ac_cv_prog_ac_ct_OTOOL="$ac_ct_OTOOL" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OTOOL="otool" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL=$ac_cv_prog_ac_ct_OTOOL if test -n "$ac_ct_OTOOL"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL" >&5 $as_echo "$ac_ct_OTOOL" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL" = x; then OTOOL=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL=$ac_ct_OTOOL fi else OTOOL="$ac_cv_prog_OTOOL" fi if test -n "$ac_tool_prefix"; then # Extract the first word of "${ac_tool_prefix}otool64", so it can be a program name with args. set dummy ${ac_tool_prefix}otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_OTOOL64+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$OTOOL64"; then ac_cv_prog_OTOOL64="$OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_OTOOL64="${ac_tool_prefix}otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi OTOOL64=$ac_cv_prog_OTOOL64 if test -n "$OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $OTOOL64" >&5 $as_echo "$OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi fi if test -z "$ac_cv_prog_OTOOL64"; then ac_ct_OTOOL64=$OTOOL64 # Extract the first word of "otool64", so it can be a program name with args. set dummy otool64; ac_word=$2 { $as_echo "$as_me:${as_lineno-$LINENO}: checking for $ac_word" >&5 $as_echo_n "checking for $ac_word... " >&6; } if ${ac_cv_prog_ac_ct_OTOOL64+:} false; then : $as_echo_n "(cached) " >&6 else if test -n "$ac_ct_OTOOL64"; then ac_cv_prog_ac_ct_OTOOL64="$ac_ct_OTOOL64" # Let the user override the test. else as_save_IFS=$IFS; IFS=$PATH_SEPARATOR for as_dir in $PATH do IFS=$as_save_IFS test -z "$as_dir" && as_dir=. for ac_exec_ext in '' $ac_executable_extensions; do if as_fn_executable_p "$as_dir/$ac_word$ac_exec_ext"; then ac_cv_prog_ac_ct_OTOOL64="otool64" $as_echo "$as_me:${as_lineno-$LINENO}: found $as_dir/$ac_word$ac_exec_ext" >&5 break 2 fi done done IFS=$as_save_IFS fi fi ac_ct_OTOOL64=$ac_cv_prog_ac_ct_OTOOL64 if test -n "$ac_ct_OTOOL64"; then { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_ct_OTOOL64" >&5 $as_echo "$ac_ct_OTOOL64" >&6; } else { $as_echo "$as_me:${as_lineno-$LINENO}: result: no" >&5 $as_echo "no" >&6; } fi if test "x$ac_ct_OTOOL64" = x; then OTOOL64=":" else case $cross_compiling:$ac_tool_warned in yes:) { $as_echo "$as_me:${as_lineno-$LINENO}: WARNING: using cross tools not prefixed with host triplet" >&5 $as_echo "$as_me: WARNING: using cross tools not prefixed with host triplet" >&2;} ac_tool_warned=yes ;; esac OTOOL64=$ac_ct_OTOOL64 fi else OTOOL64="$ac_cv_prog_OTOOL64" fi { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -single_module linker flag" >&5 $as_echo_n "checking for -single_module linker flag... " >&6; } if ${lt_cv_apple_cc_single_mod+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_apple_cc_single_mod=no if test -z "${LT_MULTI_MODULE}"; then # By default we will add the -single_module flag. You can override # by either setting the environment variable LT_MULTI_MODULE # non-empty at configure time, or by adding -multi_module to the # link flags. rm -rf libconftest.dylib* echo "int foo(void){return 1;}" > conftest.c echo "$LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c" >&5 $LTCC $LTCFLAGS $LDFLAGS -o libconftest.dylib \ -dynamiclib -Wl,-single_module conftest.c 2>conftest.err _lt_result=$? # If there is a non-empty error log, and "single_module" # appears in it, assume the flag caused a linker warning if test -s conftest.err && $GREP single_module conftest.err; then cat conftest.err >&5 # Otherwise, if the output was created with a 0 exit code from # the compiler, it worked. elif test -f libconftest.dylib && test $_lt_result -eq 0; then lt_cv_apple_cc_single_mod=yes else cat conftest.err >&5 fi rm -rf libconftest.dylib* rm -f conftest.* fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_apple_cc_single_mod" >&5 $as_echo "$lt_cv_apple_cc_single_mod" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -exported_symbols_list linker flag" >&5 $as_echo_n "checking for -exported_symbols_list linker flag... " >&6; } if ${lt_cv_ld_exported_symbols_list+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_exported_symbols_list=no save_LDFLAGS=$LDFLAGS echo "_main" > conftest.sym LDFLAGS="$LDFLAGS -Wl,-exported_symbols_list,conftest.sym" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : lt_cv_ld_exported_symbols_list=yes else lt_cv_ld_exported_symbols_list=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_exported_symbols_list" >&5 $as_echo "$lt_cv_ld_exported_symbols_list" >&6; } { $as_echo "$as_me:${as_lineno-$LINENO}: checking for -force_load linker flag" >&5 $as_echo_n "checking for -force_load linker flag... " >&6; } if ${lt_cv_ld_force_load+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_ld_force_load=no cat > conftest.c << _LT_EOF int forced_loaded() { return 2;} _LT_EOF echo "$LTCC $LTCFLAGS -c -o conftest.o conftest.c" >&5 $LTCC $LTCFLAGS -c -o conftest.o conftest.c 2>&5 echo "$AR cru libconftest.a conftest.o" >&5 $AR cru libconftest.a conftest.o 2>&5 echo "$RANLIB libconftest.a" >&5 $RANLIB libconftest.a 2>&5 cat > conftest.c << _LT_EOF int main() { return 0;} _LT_EOF echo "$LTCC $LTCFLAGS $LDFLAGS -o conftest conftest.c -Wl,-force_load,./libconftest.a" >&5 $LTCC $LTCFLAGS $LDFLAGS -o conftest conftest.c -Wl,-force_load,./libconftest.a 2>conftest.err _lt_result=$? if test -s conftest.err && $GREP force_load conftest.err; then cat conftest.err >&5 elif test -f conftest && test $_lt_result -eq 0 && $GREP forced_load conftest >/dev/null 2>&1 ; then lt_cv_ld_force_load=yes else cat conftest.err >&5 fi rm -f conftest.err libconftest.a conftest conftest.c rm -rf conftest.dSYM fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_ld_force_load" >&5 $as_echo "$lt_cv_ld_force_load" >&6; } case $host_os in rhapsody* | darwin1.[012]) _lt_dar_allow_undefined='${wl}-undefined ${wl}suppress' ;; darwin1.*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; darwin*) # darwin 5.x on # if running on 10.5 or later, the deployment target defaults # to the OS version, if on x86, and 10.4, the deployment # target defaults to 10.4. Don't you love it? case ${MACOSX_DEPLOYMENT_TARGET-10.0},$host in 10.0,*86*-darwin8*|10.0,*-darwin[91]*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; 10.[012]*) _lt_dar_allow_undefined='${wl}-flat_namespace ${wl}-undefined ${wl}suppress' ;; 10.*) _lt_dar_allow_undefined='${wl}-undefined ${wl}dynamic_lookup' ;; esac ;; esac if test "$lt_cv_apple_cc_single_mod" = "yes"; then _lt_dar_single_mod='$single_module' fi if test "$lt_cv_ld_exported_symbols_list" = "yes"; then _lt_dar_export_syms=' ${wl}-exported_symbols_list,$output_objdir/${libname}-symbols.expsym' else _lt_dar_export_syms='~$NMEDIT -s $output_objdir/${libname}-symbols.expsym ${lib}' fi if test "$DSYMUTIL" != ":" && test "$lt_cv_ld_force_load" = "no"; then _lt_dsymutil='~$DSYMUTIL $lib || :' else _lt_dsymutil= fi ;; esac ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking how to run the C preprocessor" >&5 $as_echo_n "checking how to run the C preprocessor... 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Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.i conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.i conftest.err conftest.$ac_ext if $ac_preproc_ok; then : break fi done ac_cv_prog_CPP=$CPP fi CPP=$ac_cv_prog_CPP else ac_cv_prog_CPP=$CPP fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $CPP" >&5 $as_echo "$CPP" >&6; } ac_preproc_ok=false for ac_c_preproc_warn_flag in '' yes do # Use a header file that comes with gcc, so configuring glibc # with a fresh cross-compiler works. # Prefer to if __STDC__ is defined, since # exists even on freestanding compilers. # On the NeXT, cc -E runs the code through the compiler's parser, # not just through cpp. "Syntax error" is here to catch this case. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #ifdef __STDC__ # include #else # include #endif Syntax error _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : else # Broken: fails on valid input. continue fi rm -f conftest.err conftest.i conftest.$ac_ext # OK, works on sane cases. Now check whether nonexistent headers # can be detected and how. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #include _ACEOF if ac_fn_c_try_cpp "$LINENO"; then : # Broken: success on invalid input. continue else # Passes both tests. ac_preproc_ok=: break fi rm -f conftest.err conftest.i conftest.$ac_ext done # Because of `break', _AC_PREPROC_IFELSE's cleaning code was skipped. rm -f conftest.i conftest.err conftest.$ac_ext if $ac_preproc_ok; then : else { { $as_echo "$as_me:${as_lineno-$LINENO}: error: in \`$ac_pwd':" >&5 $as_echo "$as_me: error: in \`$ac_pwd':" >&2;} as_fn_error $? "C preprocessor \"$CPP\" fails sanity check See \`config.log' for more details" "$LINENO" 5; } fi ac_ext=c ac_cpp='$CPP $CPPFLAGS' ac_compile='$CC -c $CFLAGS $CPPFLAGS conftest.$ac_ext >&5' ac_link='$CC -o conftest$ac_exeext $CFLAGS $CPPFLAGS $LDFLAGS conftest.$ac_ext $LIBS >&5' ac_compiler_gnu=$ac_cv_c_compiler_gnu { $as_echo "$as_me:${as_lineno-$LINENO}: checking for ANSI C header files" >&5 $as_echo_n "checking for ANSI C header files... " >&6; } if ${ac_cv_header_stdc+:} false; then : $as_echo_n "(cached) " >&6 else cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #include #include #include #include int main () { ; return 0; } _ACEOF if ac_fn_c_try_compile "$LINENO"; then : ac_cv_header_stdc=yes else ac_cv_header_stdc=no fi rm -f core conftest.err conftest.$ac_objext conftest.$ac_ext if test $ac_cv_header_stdc = yes; then # SunOS 4.x string.h does not declare mem*, contrary to ANSI. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #include _ACEOF if (eval "$ac_cpp conftest.$ac_ext") 2>&5 | $EGREP "memchr" >/dev/null 2>&1; then : else ac_cv_header_stdc=no fi rm -f conftest* fi if test $ac_cv_header_stdc = yes; then # ISC 2.0.2 stdlib.h does not declare free, contrary to ANSI. cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #include _ACEOF if (eval "$ac_cpp conftest.$ac_ext") 2>&5 | $EGREP "free" >/dev/null 2>&1; then : else ac_cv_header_stdc=no fi rm -f conftest* fi if test $ac_cv_header_stdc = yes; then # /bin/cc in Irix-4.0.5 gets non-ANSI ctype macros unless using -ansi. if test "$cross_compiling" = yes; then : : else cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ #include #include #if ((' ' & 0x0FF) == 0x020) # define ISLOWER(c) ('a' <= (c) && (c) <= 'z') # define TOUPPER(c) (ISLOWER(c) ? 'A' + ((c) - 'a') : (c)) #else # define ISLOWER(c) \ (('a' <= (c) && (c) <= 'i') \ || ('j' <= (c) && (c) <= 'r') \ || ('s' <= (c) && (c) <= 'z')) # define TOUPPER(c) (ISLOWER(c) ? ((c) | 0x40) : (c)) #endif #define XOR(e, f) (((e) && !(f)) || (!(e) && (f))) int main () { int i; for (i = 0; i < 256; i++) if (XOR (islower (i), ISLOWER (i)) || toupper (i) != TOUPPER (i)) return 2; return 0; } _ACEOF if ac_fn_c_try_run "$LINENO"; then : else ac_cv_header_stdc=no fi rm -f core *.core core.conftest.* gmon.out bb.out conftest$ac_exeext \ conftest.$ac_objext conftest.beam conftest.$ac_ext fi fi fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_header_stdc" >&5 $as_echo "$ac_cv_header_stdc" >&6; } if test $ac_cv_header_stdc = yes; then $as_echo "#define STDC_HEADERS 1" >>confdefs.h fi # On IRIX 5.3, sys/types and inttypes.h are conflicting. for ac_header in sys/types.h sys/stat.h stdlib.h string.h memory.h strings.h \ inttypes.h stdint.h unistd.h do : as_ac_Header=`$as_echo "ac_cv_header_$ac_header" | $as_tr_sh` ac_fn_c_check_header_compile "$LINENO" "$ac_header" "$as_ac_Header" "$ac_includes_default " if eval test \"x\$"$as_ac_Header"\" = x"yes"; then : cat >>confdefs.h <<_ACEOF #define `$as_echo "HAVE_$ac_header" | $as_tr_cpp` 1 _ACEOF fi done for ac_header in dlfcn.h do : ac_fn_c_check_header_compile "$LINENO" "dlfcn.h" "ac_cv_header_dlfcn_h" "$ac_includes_default " if test "x$ac_cv_header_dlfcn_h" = xyes; then : cat >>confdefs.h <<_ACEOF #define HAVE_DLFCN_H 1 _ACEOF fi done # Set options enable_dlopen=no enable_win32_dll=no # Check whether --enable-static was given. if test "${enable_static+set}" = set; then : enableval=$enable_static; p=${PACKAGE-default} case $enableval in yes) enable_static=yes ;; no) enable_static=no ;; *) enable_static=no # Look at the argument we got. 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*) archive_cmds='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs=no fi ;; os2*) hardcode_libdir_flag_spec='-L$libdir' hardcode_minus_L=yes allow_undefined_flag=unsupported archive_cmds='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~echo DATA >> $output_objdir/$libname.def~echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag=' ${wl}-expect_unresolved ${wl}\*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag=' -expect_unresolved \*' archive_cmds='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc='no' hardcode_libdir_flag_spec='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator=: ;; 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solaris*) no_undefined_flag=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds='$CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec='-R$libdir' hardcode_shlibpath_var=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then whole_archive_flag_spec='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else whole_archive_flag_spec='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec='-L$libdir' hardcode_direct=yes hardcode_minus_L=yes hardcode_shlibpath_var=no ;; sysv4) case $host_vendor in sni) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds='$CC -r -o $output$reload_objs' hardcode_direct=no ;; motorola) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var=no ;; sysv4.3*) archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no export_dynamic_flag_spec='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag='${wl}-z,text' archive_cmds_need_lc=no hardcode_shlibpath_var=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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The import file would start with # the line `#! .'. This would cause the generated library to # depend on `.', always an invalid library. This was fixed in # development snapshots of GCC prior to 3.0. case $host_os in aix4 | aix4.[01] | aix4.[01].*) if { echo '#if __GNUC__ > 2 || (__GNUC__ == 2 && __GNUC_MINOR__ >= 97)' echo ' yes ' echo '#endif'; } | ${CC} -E - | $GREP yes > /dev/null; then : else can_build_shared=no fi ;; esac # AIX (on Power*) has no versioning support, so currently we can not hardcode correct # soname into executable. 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do libname=`func_echo_all "$lib" | $SED '\''s%^.*/\([^/]*\)\.ixlibrary$%\1%'\''`; test $RM /sys/libs/${libname}_ixlibrary.a; $show "cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a"; cd /sys/libs && $LN_S $lib ${libname}_ixlibrary.a || exit 1; done' ;; esac ;; beos*) library_names_spec='${libname}${shared_ext}' dynamic_linker="$host_os ld.so" shlibpath_var=LIBRARY_PATH ;; bsdi[45]*) version_type=linux # correct to gnu/linux during the next big refactor need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig $libdir' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/shlib /usr/lib /usr/X11/lib /usr/contrib/lib /lib /usr/local/lib" sys_lib_dlsearch_path_spec="/shlib /usr/lib /usr/local/lib" # the default ld.so.conf also contains /usr/contrib/lib and # /usr/X11R6/lib (/usr/X11 is a link to /usr/X11R6), but let us allow # libtool to hard-code these into programs ;; cygwin* | mingw* | pw32* | cegcc*) version_type=windows shrext_cmds=".dll" need_version=no need_lib_prefix=no case $GCC,$cc_basename in yes,*) # gcc library_names_spec='$libname.dll.a' # DLL is installed to $(libdir)/../bin by postinstall_cmds postinstall_cmds='base_file=`basename \${file}`~ dlpath=`$SHELL 2>&1 -c '\''. $dir/'\''\${base_file}'\''i; echo \$dlname'\''`~ dldir=$destdir/`dirname \$dlpath`~ test -d \$dldir || mkdir -p \$dldir~ $install_prog $dir/$dlname \$dldir/$dlname~ chmod a+x \$dldir/$dlname~ if test -n '\''$stripme'\'' && test -n '\''$striplib'\''; then eval '\''$striplib \$dldir/$dlname'\'' || exit \$?; fi' postuninstall_cmds='dldll=`$SHELL 2>&1 -c '\''. $file; echo \$dlname'\''`~ dlpath=$dir/\$dldll~ $RM \$dlpath' shlibpath_overrides_runpath=yes case $host_os in cygwin*) # Cygwin DLLs use 'cyg' prefix rather than 'lib' soname_spec='`echo ${libname} | sed -e 's/^lib/cyg/'``echo ${release} | $SED -e 's/[.]/-/g'`${versuffix}${shared_ext}' sys_lib_search_path_spec="$sys_lib_search_path_spec /usr/lib/w32api" ;; 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then sys_lib_search_path_spec="/usr/lib/hpux32 /usr/local/lib/hpux32 /usr/local/lib" else sys_lib_search_path_spec="/usr/lib/hpux64 /usr/local/lib/hpux64" fi sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; hppa*64*) shrext_cmds='.sl' hardcode_into_libs=yes dynamic_linker="$host_os dld.sl" shlibpath_var=LD_LIBRARY_PATH # How should we handle SHLIB_PATH shlibpath_overrides_runpath=yes # Unless +noenvvar is specified. library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' sys_lib_search_path_spec="/usr/lib/pa20_64 /usr/ccs/lib/pa20_64" sys_lib_dlsearch_path_spec=$sys_lib_search_path_spec ;; *) shrext_cmds='.sl' dynamic_linker="$host_os dld.sl" shlibpath_var=SHLIB_PATH shlibpath_overrides_runpath=no # +s is required to enable SHLIB_PATH library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' ;; esac # HP-UX runs *really* slowly unless shared libraries are mode 555, ... postinstall_cmds='chmod 555 $lib' # or fails outright, so override atomically: install_override_mode=555 ;; interix[3-9]*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' dynamic_linker='Interix 3.x ld.so.1 (PE, like ELF)' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no hardcode_into_libs=yes ;; irix5* | irix6* | nonstopux*) case $host_os in nonstopux*) version_type=nonstopux ;; *) if test "$lt_cv_prog_gnu_ld" = yes; then version_type=linux # correct to gnu/linux during the next big refactor else version_type=irix fi ;; esac need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major ${libname}${release}${shared_ext} $libname${shared_ext}' case $host_os in irix5* | nonstopux*) libsuff= shlibsuff= ;; *) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}" sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH if ${lt_cv_shlibpath_overrides_runpath+:} false; then : $as_echo_n "(cached) " >&6 else lt_cv_shlibpath_overrides_runpath=no save_LDFLAGS=$LDFLAGS save_libdir=$libdir eval "libdir=/foo; wl=\"$lt_prog_compiler_wl\"; \ LDFLAGS=\"\$LDFLAGS $hardcode_libdir_flag_spec\"" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ int main () { ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : if ($OBJDUMP -p conftest$ac_exeext) 2>/dev/null | grep "RUNPATH.*$libdir" >/dev/null; then : lt_cv_shlibpath_overrides_runpath=yes fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS=$save_LDFLAGS libdir=$save_libdir fi shlibpath_overrides_runpath=$lt_cv_shlibpath_overrides_runpath # This implies no fast_install, which is unacceptable. # Some rework will be needed to allow for fast_install # before this can be enabled. hardcode_into_libs=yes # Add ABI-specific directories to the system library path. sys_lib_dlsearch_path_spec="/lib64 /usr/lib64 /lib /usr/lib" # Append ld.so.conf contents to the search path if test -f /etc/ld.so.conf; 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esac else shlibpath_overrides_runpath=yes fi ;; os2*) libname_spec='$name' shrext_cmds=".dll" need_lib_prefix=no library_names_spec='$libname${shared_ext} $libname.a' dynamic_linker='OS/2 ld.exe' shlibpath_var=LIBPATH ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec" ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; 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sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX* | sysv4*uw2*) version_type=freebsd-elf need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext} $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes if test "$with_gnu_ld" = yes; then sys_lib_search_path_spec='/usr/local/lib /usr/gnu/lib /usr/ccs/lib /usr/lib /lib' else sys_lib_search_path_spec='/usr/ccs/lib /usr/lib' case $host_os in sco3.2v5*) sys_lib_search_path_spec="$sys_lib_search_path_spec /lib" ;; esac fi sys_lib_dlsearch_path_spec='/usr/lib' ;; tpf*) # TPF is a cross-target only. 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" >&6; } hardcode_action= if test -n "$hardcode_libdir_flag_spec" || test -n "$runpath_var" || test "X$hardcode_automatic" = "Xyes" ; then # We can hardcode non-existent directories. if test "$hardcode_direct" != no && # If the only mechanism to avoid hardcoding is shlibpath_var, we # have to relink, otherwise we might link with an installed library # when we should be linking with a yet-to-be-installed one ## test "$_LT_TAGVAR(hardcode_shlibpath_var, )" != no && test "$hardcode_minus_L" != no; then # Linking always hardcodes the temporary library directory. hardcode_action=relink else # We can link without hardcoding, and we can hardcode nonexisting dirs. hardcode_action=immediate fi else # We cannot hardcode anything, or else we can only hardcode existing # directories. hardcode_action=unsupported fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $hardcode_action" >&5 $as_echo "$hardcode_action" >&6; } if test "$hardcode_action" = relink || test "$inherit_rpath" = yes; then # Fast installation is not supported enable_fast_install=no elif test "$shlibpath_overrides_runpath" = yes || test "$enable_shared" = no; then # Fast installation is not necessary enable_fast_install=needless fi if test "x$enable_dlopen" != xyes; then enable_dlopen=unknown enable_dlopen_self=unknown enable_dlopen_self_static=unknown else lt_cv_dlopen=no lt_cv_dlopen_libs= case $host_os in beos*) lt_cv_dlopen="load_add_on" lt_cv_dlopen_libs= lt_cv_dlopen_self=yes ;; mingw* | pw32* | cegcc*) lt_cv_dlopen="LoadLibrary" lt_cv_dlopen_libs= ;; cygwin*) lt_cv_dlopen="dlopen" lt_cv_dlopen_libs= ;; darwin*) # if libdl is installed we need to link against it { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -ldl" >&5 $as_echo_n "checking for dlopen in -ldl... " >&6; } if ${ac_cv_lib_dl_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = xyes; then : lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl" else lt_cv_dlopen="dyld" lt_cv_dlopen_libs= lt_cv_dlopen_self=yes fi ;; *) ac_fn_c_check_func "$LINENO" "shl_load" "ac_cv_func_shl_load" if test "x$ac_cv_func_shl_load" = xyes; then : lt_cv_dlopen="shl_load" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for shl_load in -ldld" >&5 $as_echo_n "checking for shl_load in -ldld... " >&6; } if ${ac_cv_lib_dld_shl_load+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char shl_load (); int main () { return shl_load (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dld_shl_load=yes else ac_cv_lib_dld_shl_load=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dld_shl_load" >&5 $as_echo "$ac_cv_lib_dld_shl_load" >&6; } if test "x$ac_cv_lib_dld_shl_load" = xyes; then : lt_cv_dlopen="shl_load" lt_cv_dlopen_libs="-ldld" else ac_fn_c_check_func "$LINENO" "dlopen" "ac_cv_func_dlopen" if test "x$ac_cv_func_dlopen" = xyes; then : lt_cv_dlopen="dlopen" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -ldl" >&5 $as_echo_n "checking for dlopen in -ldl... " >&6; } if ${ac_cv_lib_dl_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldl $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dl_dlopen=yes else ac_cv_lib_dl_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dl_dlopen" >&5 $as_echo "$ac_cv_lib_dl_dlopen" >&6; } if test "x$ac_cv_lib_dl_dlopen" = xyes; then : lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-ldl" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dlopen in -lsvld" >&5 $as_echo_n "checking for dlopen in -lsvld... " >&6; } if ${ac_cv_lib_svld_dlopen+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-lsvld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dlopen (); int main () { return dlopen (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_svld_dlopen=yes else ac_cv_lib_svld_dlopen=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_svld_dlopen" >&5 $as_echo "$ac_cv_lib_svld_dlopen" >&6; } if test "x$ac_cv_lib_svld_dlopen" = xyes; then : lt_cv_dlopen="dlopen" lt_cv_dlopen_libs="-lsvld" else { $as_echo "$as_me:${as_lineno-$LINENO}: checking for dld_link in -ldld" >&5 $as_echo_n "checking for dld_link in -ldld... " >&6; } if ${ac_cv_lib_dld_dld_link+:} false; then : $as_echo_n "(cached) " >&6 else ac_check_lib_save_LIBS=$LIBS LIBS="-ldld $LIBS" cat confdefs.h - <<_ACEOF >conftest.$ac_ext /* end confdefs.h. */ /* Override any GCC internal prototype to avoid an error. Use char because int might match the return type of a GCC builtin and then its argument prototype would still apply. */ #ifdef __cplusplus extern "C" #endif char dld_link (); int main () { return dld_link (); ; return 0; } _ACEOF if ac_fn_c_try_link "$LINENO"; then : ac_cv_lib_dld_dld_link=yes else ac_cv_lib_dld_dld_link=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LIBS=$ac_check_lib_save_LIBS fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $ac_cv_lib_dld_dld_link" >&5 $as_echo "$ac_cv_lib_dld_dld_link" >&6; } if test "x$ac_cv_lib_dld_dld_link" = xyes; then : lt_cv_dlopen="dld_link" lt_cv_dlopen_libs="-ldld" fi fi fi fi fi fi ;; esac if test "x$lt_cv_dlopen" != xno; then enable_dlopen=yes else enable_dlopen=no fi case $lt_cv_dlopen in dlopen) save_CPPFLAGS="$CPPFLAGS" test "x$ac_cv_header_dlfcn_h" = xyes && CPPFLAGS="$CPPFLAGS -DHAVE_DLFCN_H" save_LDFLAGS="$LDFLAGS" wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $export_dynamic_flag_spec\" save_LIBS="$LIBS" LIBS="$lt_cv_dlopen_libs $LIBS" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether a program can dlopen itself" >&5 $as_echo_n "checking whether a program can dlopen itself... " >&6; } if ${lt_cv_dlopen_self+:} false; then : $as_echo_n "(cached) " >&6 else if test "$cross_compiling" = yes; then : lt_cv_dlopen_self=cross else lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2 lt_status=$lt_dlunknown cat > conftest.$ac_ext <<_LT_EOF #line $LINENO "configure" #include "confdefs.h" #if HAVE_DLFCN_H #include #endif #include #ifdef RTLD_GLOBAL # define LT_DLGLOBAL RTLD_GLOBAL #else # ifdef DL_GLOBAL # define LT_DLGLOBAL DL_GLOBAL # else # define LT_DLGLOBAL 0 # endif #endif /* We may have to define LT_DLLAZY_OR_NOW in the command line if we find out it does not work in some platform. */ #ifndef LT_DLLAZY_OR_NOW # ifdef RTLD_LAZY # define LT_DLLAZY_OR_NOW RTLD_LAZY # else # ifdef DL_LAZY # define LT_DLLAZY_OR_NOW DL_LAZY # else # ifdef RTLD_NOW # define LT_DLLAZY_OR_NOW RTLD_NOW # else # ifdef DL_NOW # define LT_DLLAZY_OR_NOW DL_NOW # else # define LT_DLLAZY_OR_NOW 0 # endif # endif # endif # endif #endif /* When -fvisbility=hidden is used, assume the code has been annotated correspondingly for the symbols needed. */ #if defined(__GNUC__) && (((__GNUC__ == 3) && (__GNUC_MINOR__ >= 3)) || (__GNUC__ > 3)) int fnord () __attribute__((visibility("default"))); #endif int fnord () { return 42; } int main () { void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW); int status = $lt_dlunknown; if (self) { if (dlsym (self,"fnord")) status = $lt_dlno_uscore; else { if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore; else puts (dlerror ()); } /* dlclose (self); */ } else puts (dlerror ()); return status; } _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext} 2>/dev/null; then (./conftest; exit; ) >&5 2>/dev/null lt_status=$? case x$lt_status in x$lt_dlno_uscore) lt_cv_dlopen_self=yes ;; x$lt_dlneed_uscore) lt_cv_dlopen_self=yes ;; x$lt_dlunknown|x*) lt_cv_dlopen_self=no ;; esac else : # compilation failed lt_cv_dlopen_self=no fi fi rm -fr conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_dlopen_self" >&5 $as_echo "$lt_cv_dlopen_self" >&6; } if test "x$lt_cv_dlopen_self" = xyes; then wl=$lt_prog_compiler_wl eval LDFLAGS=\"\$LDFLAGS $lt_prog_compiler_static\" { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether a statically linked program can dlopen itself" >&5 $as_echo_n "checking whether a statically linked program can dlopen itself... " >&6; } if ${lt_cv_dlopen_self_static+:} false; then : $as_echo_n "(cached) " >&6 else if test "$cross_compiling" = yes; then : lt_cv_dlopen_self_static=cross else lt_dlunknown=0; lt_dlno_uscore=1; lt_dlneed_uscore=2 lt_status=$lt_dlunknown cat > conftest.$ac_ext <<_LT_EOF #line $LINENO "configure" #include "confdefs.h" #if HAVE_DLFCN_H #include #endif #include #ifdef RTLD_GLOBAL # define LT_DLGLOBAL RTLD_GLOBAL #else # ifdef DL_GLOBAL # define LT_DLGLOBAL DL_GLOBAL # else # define LT_DLGLOBAL 0 # endif #endif /* We may have to define LT_DLLAZY_OR_NOW in the command line if we find out it does not work in some platform. */ #ifndef LT_DLLAZY_OR_NOW # ifdef RTLD_LAZY # define LT_DLLAZY_OR_NOW RTLD_LAZY # else # ifdef DL_LAZY # define LT_DLLAZY_OR_NOW DL_LAZY # else # ifdef RTLD_NOW # define LT_DLLAZY_OR_NOW RTLD_NOW # else # ifdef DL_NOW # define LT_DLLAZY_OR_NOW DL_NOW # else # define LT_DLLAZY_OR_NOW 0 # endif # endif # endif # endif #endif /* When -fvisbility=hidden is used, assume the code has been annotated correspondingly for the symbols needed. */ #if defined(__GNUC__) && (((__GNUC__ == 3) && (__GNUC_MINOR__ >= 3)) || (__GNUC__ > 3)) int fnord () __attribute__((visibility("default"))); #endif int fnord () { return 42; } int main () { void *self = dlopen (0, LT_DLGLOBAL|LT_DLLAZY_OR_NOW); int status = $lt_dlunknown; if (self) { if (dlsym (self,"fnord")) status = $lt_dlno_uscore; else { if (dlsym( self,"_fnord")) status = $lt_dlneed_uscore; else puts (dlerror ()); } /* dlclose (self); */ } else puts (dlerror ()); return status; } _LT_EOF if { { eval echo "\"\$as_me\":${as_lineno-$LINENO}: \"$ac_link\""; } >&5 (eval $ac_link) 2>&5 ac_status=$? $as_echo "$as_me:${as_lineno-$LINENO}: \$? = $ac_status" >&5 test $ac_status = 0; } && test -s conftest${ac_exeext} 2>/dev/null; then (./conftest; exit; ) >&5 2>/dev/null lt_status=$? case x$lt_status in x$lt_dlno_uscore) lt_cv_dlopen_self_static=yes ;; x$lt_dlneed_uscore) lt_cv_dlopen_self_static=yes ;; x$lt_dlunknown|x*) lt_cv_dlopen_self_static=no ;; esac else : # compilation failed lt_cv_dlopen_self_static=no fi fi rm -fr conftest* fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_dlopen_self_static" >&5 $as_echo "$lt_cv_dlopen_self_static" >&6; } fi CPPFLAGS="$save_CPPFLAGS" LDFLAGS="$save_LDFLAGS" LIBS="$save_LIBS" ;; esac case $lt_cv_dlopen_self in yes|no) enable_dlopen_self=$lt_cv_dlopen_self ;; *) enable_dlopen_self=unknown ;; esac case $lt_cv_dlopen_self_static in yes|no) enable_dlopen_self_static=$lt_cv_dlopen_self_static ;; *) enable_dlopen_self_static=unknown ;; esac fi striplib= old_striplib= { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether stripping libraries is possible" >&5 $as_echo_n "checking whether stripping libraries is possible... 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Moving up from 0x10000000 also allows more sbrk(2) space. archive_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' archive_expsym_cmds_FC='sed "s,^,_," $export_symbols >$output_objdir/$soname.expsym~$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-h,$soname ${wl}--retain-symbols-file,$output_objdir/$soname.expsym ${wl}--image-base,`expr ${RANDOM-$$} % 4096 / 2 \* 262144 + 1342177280` -o $lib' ;; gnu* | linux* | tpf* | k*bsd*-gnu | kopensolaris*-gnu) tmp_diet=no if test "$host_os" = linux-dietlibc; then case $cc_basename in diet\ *) tmp_diet=yes;; # linux-dietlibc with static linking (!diet-dyn) esac fi if $LD --help 2>&1 | $EGREP ': supported targets:.* elf' > /dev/null \ && test "$tmp_diet" = no then tmp_addflag=' $pic_flag' tmp_sharedflag='-shared' case $cc_basename,$host_cpu in pgcc*) # Portland Group C compiler whole_archive_flag_spec_FC='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag' ;; pgf77* | pgf90* | pgf95* | pgfortran*) # Portland Group f77 and f90 compilers whole_archive_flag_spec_FC='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' tmp_addflag=' $pic_flag -Mnomain' ;; ecc*,ia64* | icc*,ia64*) # Intel C compiler on ia64 tmp_addflag=' -i_dynamic' ;; efc*,ia64* | ifort*,ia64*) # Intel Fortran compiler on ia64 tmp_addflag=' -i_dynamic -nofor_main' ;; ifc* | ifort*) # Intel Fortran compiler tmp_addflag=' -nofor_main' ;; lf95*) # Lahey Fortran 8.1 whole_archive_flag_spec_FC= tmp_sharedflag='--shared' ;; xl[cC]* | bgxl[cC]* | mpixl[cC]*) # IBM XL C 8.0 on PPC (deal with xlf below) tmp_sharedflag='-qmkshrobj' tmp_addflag= ;; nvcc*) # Cuda Compiler Driver 2.2 whole_archive_flag_spec_FC='${wl}--whole-archive`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object_FC=yes ;; esac case `$CC -V 2>&1 | sed 5q` in *Sun\ C*) # Sun C 5.9 whole_archive_flag_spec_FC='${wl}--whole-archive`new_convenience=; for conv in $convenience\"\"; do test -z \"$conv\" || new_convenience=\"$new_convenience,$conv\"; done; func_echo_all \"$new_convenience\"` ${wl}--no-whole-archive' compiler_needs_object_FC=yes tmp_sharedflag='-G' ;; *Sun\ F*) # Sun Fortran 8.3 tmp_sharedflag='-G' ;; esac archive_cmds_FC='$CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds_FC='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $CC '"$tmp_sharedflag""$tmp_addflag"' $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-version-script ${wl}$output_objdir/$libname.ver -o $lib' fi case $cc_basename in xlf* | bgf* | bgxlf* | mpixlf*) # IBM XL Fortran 10.1 on PPC cannot create shared libs itself whole_archive_flag_spec_FC='--whole-archive$convenience --no-whole-archive' hardcode_libdir_flag_spec_FC='${wl}-rpath ${wl}$libdir' archive_cmds_FC='$LD -shared $libobjs $deplibs $linker_flags -soname $soname -o $lib' if test "x$supports_anon_versioning" = xyes; then archive_expsym_cmds_FC='echo "{ global:" > $output_objdir/$libname.ver~ cat $export_symbols | sed -e "s/\(.*\)/\1;/" >> $output_objdir/$libname.ver~ echo "local: *; };" >> $output_objdir/$libname.ver~ $LD -shared $libobjs $deplibs $linker_flags -soname $soname -version-script $output_objdir/$libname.ver -o $lib' fi ;; esac else ld_shlibs_FC=no fi ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_FC='$LD -Bshareable $libobjs $deplibs $linker_flags -o $lib' wlarc= else archive_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' fi ;; solaris*) if $LD -v 2>&1 | $GREP 'BFD 2\.8' > /dev/null; then ld_shlibs_FC=no cat <<_LT_EOF 1>&2 *** Warning: The releases 2.8.* of the GNU linker cannot reliably *** create shared libraries on Solaris systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.9.1 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF elif $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_FC=no fi ;; sysv5* | sco3.2v5* | sco5v6* | unixware* | OpenUNIX*) case `$LD -v 2>&1` in *\ [01].* | *\ 2.[0-9].* | *\ 2.1[0-5].*) ld_shlibs_FC=no cat <<_LT_EOF 1>&2 *** Warning: Releases of the GNU linker prior to 2.16.91.0.3 can not *** reliably create shared libraries on SCO systems. Therefore, libtool *** is disabling shared libraries support. We urge you to upgrade GNU *** binutils to release 2.16.91.0.3 or newer. Another option is to modify *** your PATH or compiler configuration so that the native linker is *** used, and then restart. _LT_EOF ;; *) # For security reasons, it is highly recommended that you always # use absolute paths for naming shared libraries, and exclude the # DT_RUNPATH tag from executables and libraries. But doing so # requires that you compile everything twice, which is a pain. if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then hardcode_libdir_flag_spec_FC='${wl}-rpath ${wl}$libdir' archive_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_FC=no fi ;; esac ;; sunos4*) archive_cmds_FC='$LD -assert pure-text -Bshareable -o $lib $libobjs $deplibs $linker_flags' wlarc= hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; *) if $LD --help 2>&1 | $GREP ': supported targets:.* elf' > /dev/null; then archive_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname ${wl}-retain-symbols-file $wl$export_symbols -o $lib' else ld_shlibs_FC=no fi ;; esac if test "$ld_shlibs_FC" = no; then runpath_var= hardcode_libdir_flag_spec_FC= export_dynamic_flag_spec_FC= whole_archive_flag_spec_FC= fi else # PORTME fill in a description of your system's linker (not GNU ld) case $host_os in aix3*) allow_undefined_flag_FC=unsupported always_export_symbols_FC=yes archive_expsym_cmds_FC='$LD -o $output_objdir/$soname $libobjs $deplibs $linker_flags -bE:$export_symbols -T512 -H512 -bM:SRE~$AR $AR_FLAGS $lib $output_objdir/$soname' # Note: this linker hardcodes the directories in LIBPATH if there # are no directories specified by -L. hardcode_minus_L_FC=yes if test "$GCC" = yes && test -z "$lt_prog_compiler_static"; then # Neither direct hardcoding nor static linking is supported with a # broken collect2. hardcode_direct_FC=unsupported fi ;; aix[4-9]*) if test "$host_cpu" = ia64; then # On IA64, the linker does run time linking by default, so we don't # have to do anything special. aix_use_runtimelinking=no exp_sym_flag='-Bexport' no_entry_flag="" else # If we're using GNU nm, then we don't want the "-C" option. # -C means demangle to AIX nm, but means don't demangle with GNU nm # Also, AIX nm treats weak defined symbols like other global # defined symbols, whereas GNU nm marks them as "W". if $NM -V 2>&1 | $GREP 'GNU' > /dev/null; then export_symbols_cmds_FC='$NM -Bpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B") || (\$ 2 == "W")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' else export_symbols_cmds_FC='$NM -BCpg $libobjs $convenience | awk '\''{ if (((\$ 2 == "T") || (\$ 2 == "D") || (\$ 2 == "B")) && (substr(\$ 3,1,1) != ".")) { print \$ 3 } }'\'' | sort -u > $export_symbols' fi aix_use_runtimelinking=no # Test if we are trying to use run time linking or normal # AIX style linking. If -brtl is somewhere in LDFLAGS, we # need to do runtime linking. case $host_os in aix4.[23]|aix4.[23].*|aix[5-9]*) for ld_flag in $LDFLAGS; do if (test $ld_flag = "-brtl" || test $ld_flag = "-Wl,-brtl"); then aix_use_runtimelinking=yes break fi done ;; esac exp_sym_flag='-bexport' no_entry_flag='-bnoentry' fi # When large executables or shared objects are built, AIX ld can # have problems creating the table of contents. If linking a library # or program results in "error TOC overflow" add -mminimal-toc to # CXXFLAGS/CFLAGS for g++/gcc. In the cases where that is not # enough to fix the problem, add -Wl,-bbigtoc to LDFLAGS. archive_cmds_FC='' hardcode_direct_FC=yes hardcode_direct_absolute_FC=yes hardcode_libdir_separator_FC=':' link_all_deplibs_FC=yes file_list_spec_FC='${wl}-f,' if test "$GCC" = yes; then case $host_os in aix4.[012]|aix4.[012].*) # We only want to do this on AIX 4.2 and lower, the check # below for broken collect2 doesn't work under 4.3+ collect2name=`${CC} -print-prog-name=collect2` if test -f "$collect2name" && strings "$collect2name" | $GREP resolve_lib_name >/dev/null then # We have reworked collect2 : else # We have old collect2 hardcode_direct_FC=unsupported # It fails to find uninstalled libraries when the uninstalled # path is not listed in the libpath. Setting hardcode_minus_L # to unsupported forces relinking hardcode_minus_L_FC=yes hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_libdir_separator_FC= fi ;; esac shared_flag='-shared' if test "$aix_use_runtimelinking" = yes; then shared_flag="$shared_flag "'${wl}-G' fi else # not using gcc if test "$host_cpu" = ia64; then # VisualAge C++, Version 5.5 for AIX 5L for IA-64, Beta 3 Release # chokes on -Wl,-G. The following line is correct: shared_flag='-G' else if test "$aix_use_runtimelinking" = yes; then shared_flag='${wl}-G' else shared_flag='${wl}-bM:SRE' fi fi fi export_dynamic_flag_spec_FC='${wl}-bexpall' # It seems that -bexpall does not export symbols beginning with # underscore (_), so it is better to generate a list of symbols to export. always_export_symbols_FC=yes if test "$aix_use_runtimelinking" = yes; then # Warning - without using the other runtime loading flags (-brtl), # -berok will link without error, but may produce a broken library. allow_undefined_flag_FC='-berok' # Determine the default libpath from the value encoded in an # empty executable. if test "${lt_cv_aix_libpath+set}" = set; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath__FC+:} false; then : $as_echo_n "(cached) " >&6 else cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath__FC=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC="/usr/lib:/lib" fi fi aix_libpath=$lt_cv_aix_libpath__FC fi hardcode_libdir_flag_spec_FC='${wl}-blibpath:$libdir:'"$aix_libpath" archive_expsym_cmds_FC='$CC -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags `if test "x${allow_undefined_flag}" != "x"; then func_echo_all "${wl}${allow_undefined_flag}"; else :; fi` '"\${wl}$exp_sym_flag:\$export_symbols $shared_flag" else if test "$host_cpu" = ia64; then hardcode_libdir_flag_spec_FC='${wl}-R $libdir:/usr/lib:/lib' allow_undefined_flag_FC="-z nodefs" archive_expsym_cmds_FC="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs '"\${wl}$no_entry_flag"' $compiler_flags ${wl}${allow_undefined_flag} '"\${wl}$exp_sym_flag:\$export_symbols" else # Determine the default libpath from the value encoded in an # empty executable. if test "${lt_cv_aix_libpath+set}" = set; then aix_libpath=$lt_cv_aix_libpath else if ${lt_cv_aix_libpath__FC+:} false; then : $as_echo_n "(cached) " >&6 else cat > conftest.$ac_ext <<_ACEOF program main end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_aix_libpath_sed=' /Import File Strings/,/^$/ { /^0/ { s/^0 *\([^ ]*\) *$/\1/ p } }' lt_cv_aix_libpath__FC=`dump -H conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` # Check for a 64-bit object if we didn't find anything. if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC=`dump -HX64 conftest$ac_exeext 2>/dev/null | $SED -n -e "$lt_aix_libpath_sed"` fi fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext if test -z "$lt_cv_aix_libpath__FC"; then lt_cv_aix_libpath__FC="/usr/lib:/lib" fi fi aix_libpath=$lt_cv_aix_libpath__FC fi hardcode_libdir_flag_spec_FC='${wl}-blibpath:$libdir:'"$aix_libpath" # Warning - without using the other run time loading flags, # -berok will link without error, but may produce a broken library. no_undefined_flag_FC=' ${wl}-bernotok' allow_undefined_flag_FC=' ${wl}-berok' if test "$with_gnu_ld" = yes; then # We only use this code for GNU lds that support --whole-archive. whole_archive_flag_spec_FC='${wl}--whole-archive$convenience ${wl}--no-whole-archive' else # Exported symbols can be pulled into shared objects from archives whole_archive_flag_spec_FC='$convenience' fi archive_cmds_need_lc_FC=yes # This is similar to how AIX traditionally builds its shared libraries. archive_expsym_cmds_FC="\$CC $shared_flag"' -o $output_objdir/$soname $libobjs $deplibs ${wl}-bnoentry $compiler_flags ${wl}-bE:$export_symbols${allow_undefined_flag}~$AR $AR_FLAGS $output_objdir/$libname$release.a $output_objdir/$soname' fi fi ;; amigaos*) case $host_cpu in powerpc) # see comment about AmigaOS4 .so support archive_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags ${wl}-soname $wl$soname -o $lib' archive_expsym_cmds_FC='' ;; m68k) archive_cmds_FC='$RM $output_objdir/a2ixlibrary.data~$ECHO "#define NAME $libname" > $output_objdir/a2ixlibrary.data~$ECHO "#define LIBRARY_ID 1" >> $output_objdir/a2ixlibrary.data~$ECHO "#define VERSION $major" >> $output_objdir/a2ixlibrary.data~$ECHO "#define REVISION $revision" >> $output_objdir/a2ixlibrary.data~$AR $AR_FLAGS $lib $libobjs~$RANLIB $lib~(cd $output_objdir && a2ixlibrary -32)' hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_minus_L_FC=yes ;; esac ;; bsdi[45]*) export_dynamic_flag_spec_FC=-rdynamic ;; cygwin* | mingw* | pw32* | cegcc*) # When not using gcc, we currently assume that we are using # Microsoft Visual C++. # hardcode_libdir_flag_spec is actually meaningless, as there is # no search path for DLLs. case $cc_basename in cl*) # Native MSVC hardcode_libdir_flag_spec_FC=' ' allow_undefined_flag_FC=unsupported always_export_symbols_FC=yes file_list_spec_FC='@' # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_FC='$CC -o $output_objdir/$soname $libobjs $compiler_flags $deplibs -Wl,-dll~linknames=' archive_expsym_cmds_FC='if test "x`$SED 1q $export_symbols`" = xEXPORTS; then sed -n -e 's/\\\\\\\(.*\\\\\\\)/-link\\\ -EXPORT:\\\\\\\1/' -e '1\\\!p' < $export_symbols > $output_objdir/$soname.exp; else sed -e 's/\\\\\\\(.*\\\\\\\)/-link\\\ -EXPORT:\\\\\\\1/' < $export_symbols > $output_objdir/$soname.exp; fi~ $CC -o $tool_output_objdir$soname $libobjs $compiler_flags $deplibs "@$tool_output_objdir$soname.exp" -Wl,-DLL,-IMPLIB:"$tool_output_objdir$libname.dll.lib"~ linknames=' # The linker will not automatically build a static lib if we build a DLL. # _LT_TAGVAR(old_archive_from_new_cmds, FC)='true' enable_shared_with_static_runtimes_FC=yes exclude_expsyms_FC='_NULL_IMPORT_DESCRIPTOR|_IMPORT_DESCRIPTOR_.*' export_symbols_cmds_FC='$NM $libobjs $convenience | $global_symbol_pipe | $SED -e '\''/^[BCDGRS][ ]/s/.*[ ]\([^ ]*\)/\1,DATA/'\'' | $SED -e '\''/^[AITW][ ]/s/.*[ ]//'\'' | sort | uniq > $export_symbols' # Don't use ranlib old_postinstall_cmds_FC='chmod 644 $oldlib' postlink_cmds_FC='lt_outputfile="@OUTPUT@"~ lt_tool_outputfile="@TOOL_OUTPUT@"~ case $lt_outputfile in *.exe|*.EXE) ;; *) lt_outputfile="$lt_outputfile.exe" lt_tool_outputfile="$lt_tool_outputfile.exe" ;; esac~ if test "$MANIFEST_TOOL" != ":" && test -f "$lt_outputfile.manifest"; then $MANIFEST_TOOL -manifest "$lt_tool_outputfile.manifest" -outputresource:"$lt_tool_outputfile" || exit 1; $RM "$lt_outputfile.manifest"; fi' ;; *) # Assume MSVC wrapper hardcode_libdir_flag_spec_FC=' ' allow_undefined_flag_FC=unsupported # Tell ltmain to make .lib files, not .a files. libext=lib # Tell ltmain to make .dll files, not .so files. shrext_cmds=".dll" # FIXME: Setting linknames here is a bad hack. archive_cmds_FC='$CC -o $lib $libobjs $compiler_flags `func_echo_all "$deplibs" | $SED '\''s/ -lc$//'\''` -link -dll~linknames=' # The linker will automatically build a .lib file if we build a DLL. old_archive_from_new_cmds_FC='true' # FIXME: Should let the user specify the lib program. old_archive_cmds_FC='lib -OUT:$oldlib$oldobjs$old_deplibs' enable_shared_with_static_runtimes_FC=yes ;; esac ;; darwin* | rhapsody*) archive_cmds_need_lc_FC=no hardcode_direct_FC=no hardcode_automatic_FC=yes hardcode_shlibpath_var_FC=unsupported if test "$lt_cv_ld_force_load" = "yes"; then whole_archive_flag_spec_FC='`for conv in $convenience\"\"; do test -n \"$conv\" && new_convenience=\"$new_convenience ${wl}-force_load,$conv\"; done; func_echo_all \"$new_convenience\"`' compiler_needs_object_FC=yes else whole_archive_flag_spec_FC='' fi link_all_deplibs_FC=yes allow_undefined_flag_FC="$_lt_dar_allow_undefined" case $cc_basename in ifort*) _lt_dar_can_shared=yes ;; *) _lt_dar_can_shared=$GCC ;; esac if test "$_lt_dar_can_shared" = "yes"; then output_verbose_link_cmd=func_echo_all archive_cmds_FC="\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring $_lt_dar_single_mod${_lt_dsymutil}" module_cmds_FC="\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dsymutil}" archive_expsym_cmds_FC="sed 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC -dynamiclib \$allow_undefined_flag -o \$lib \$libobjs \$deplibs \$compiler_flags -install_name \$rpath/\$soname \$verstring ${_lt_dar_single_mod}${_lt_dar_export_syms}${_lt_dsymutil}" module_expsym_cmds_FC="sed -e 's,^,_,' < \$export_symbols > \$output_objdir/\${libname}-symbols.expsym~\$CC \$allow_undefined_flag -o \$lib -bundle \$libobjs \$deplibs \$compiler_flags${_lt_dar_export_syms}${_lt_dsymutil}" else ld_shlibs_FC=no fi ;; dgux*) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_shlibpath_var_FC=no ;; # FreeBSD 2.2.[012] allows us to include c++rt0.o to get C++ constructor # support. Future versions do this automatically, but an explicit c++rt0.o # does not break anything, and helps significantly (at the cost of a little # extra space). freebsd2.2*) archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags /usr/lib/c++rt0.o' hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; # Unfortunately, older versions of FreeBSD 2 do not have this feature. freebsd2.*) archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes hardcode_minus_L_FC=yes hardcode_shlibpath_var_FC=no ;; # FreeBSD 3 and greater uses gcc -shared to do shared libraries. freebsd* | dragonfly*) archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; hpux9*) if test "$GCC" = yes; then archive_cmds_FC='$RM $output_objdir/$soname~$CC -shared $pic_flag ${wl}+b ${wl}$install_libdir -o $output_objdir/$soname $libobjs $deplibs $compiler_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' else archive_cmds_FC='$RM $output_objdir/$soname~$LD -b +b $install_libdir -o $output_objdir/$soname $libobjs $deplibs $linker_flags~test $output_objdir/$soname = $lib || mv $output_objdir/$soname $lib' fi hardcode_libdir_flag_spec_FC='${wl}+b ${wl}$libdir' hardcode_libdir_separator_FC=: hardcode_direct_FC=yes # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes export_dynamic_flag_spec_FC='${wl}-E' ;; hpux10*) if test "$GCC" = yes && test "$with_gnu_ld" = no; then archive_cmds_FC='$CC -shared $pic_flag ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_FC='$LD -b +h $soname +b $install_libdir -o $lib $libobjs $deplibs $linker_flags' fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_FC='${wl}+b ${wl}$libdir' hardcode_libdir_separator_FC=: hardcode_direct_FC=yes hardcode_direct_absolute_FC=yes export_dynamic_flag_spec_FC='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes fi ;; hpux11*) if test "$GCC" = yes && test "$with_gnu_ld" = no; then case $host_cpu in hppa*64*) archive_cmds_FC='$CC -shared ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_FC='$CC -shared $pic_flag ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_FC='$CC -shared $pic_flag ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac else case $host_cpu in hppa*64*) archive_cmds_FC='$CC -b ${wl}+h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' ;; ia64*) archive_cmds_FC='$CC -b ${wl}+h ${wl}$soname ${wl}+nodefaultrpath -o $lib $libobjs $deplibs $compiler_flags' ;; *) archive_cmds_FC='$CC -b ${wl}+h ${wl}$soname ${wl}+b ${wl}$install_libdir -o $lib $libobjs $deplibs $compiler_flags' ;; esac fi if test "$with_gnu_ld" = no; then hardcode_libdir_flag_spec_FC='${wl}+b ${wl}$libdir' hardcode_libdir_separator_FC=: case $host_cpu in hppa*64*|ia64*) hardcode_direct_FC=no hardcode_shlibpath_var_FC=no ;; *) hardcode_direct_FC=yes hardcode_direct_absolute_FC=yes export_dynamic_flag_spec_FC='${wl}-E' # hardcode_minus_L: Not really in the search PATH, # but as the default location of the library. hardcode_minus_L_FC=yes ;; esac fi ;; irix5* | irix6* | nonstopux*) if test "$GCC" = yes; then archive_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' # Try to use the -exported_symbol ld option, if it does not # work, assume that -exports_file does not work either and # implicitly export all symbols. # This should be the same for all languages, so no per-tag cache variable. { $as_echo "$as_me:${as_lineno-$LINENO}: checking whether the $host_os linker accepts -exported_symbol" >&5 $as_echo_n "checking whether the $host_os linker accepts -exported_symbol... " >&6; } if ${lt_cv_irix_exported_symbol+:} false; then : $as_echo_n "(cached) " >&6 else save_LDFLAGS="$LDFLAGS" LDFLAGS="$LDFLAGS -shared ${wl}-exported_symbol ${wl}foo ${wl}-update_registry ${wl}/dev/null" cat > conftest.$ac_ext <<_ACEOF subroutine foo end _ACEOF if ac_fn_fc_try_link "$LINENO"; then : lt_cv_irix_exported_symbol=yes else lt_cv_irix_exported_symbol=no fi rm -f core conftest.err conftest.$ac_objext \ conftest$ac_exeext conftest.$ac_ext LDFLAGS="$save_LDFLAGS" fi { $as_echo "$as_me:${as_lineno-$LINENO}: result: $lt_cv_irix_exported_symbol" >&5 $as_echo "$lt_cv_irix_exported_symbol" >&6; } if test "$lt_cv_irix_exported_symbol" = yes; then archive_expsym_cmds_FC='$CC -shared $pic_flag $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations ${wl}-exports_file ${wl}$export_symbols -o $lib' fi else archive_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_FC='$CC -shared $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -exports_file $export_symbols -o $lib' fi archive_cmds_need_lc_FC='no' hardcode_libdir_flag_spec_FC='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_FC=: inherit_rpath_FC=yes link_all_deplibs_FC=yes ;; netbsd*) if echo __ELF__ | $CC -E - | $GREP __ELF__ >/dev/null; then archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' # a.out else archive_cmds_FC='$LD -shared -o $lib $libobjs $deplibs $linker_flags' # ELF fi hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no ;; newsos6) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes hardcode_libdir_flag_spec_FC='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_FC=: hardcode_shlibpath_var_FC=no ;; *nto* | *qnx*) ;; openbsd*) if test -f /usr/libexec/ld.so; then hardcode_direct_FC=yes hardcode_shlibpath_var_FC=no hardcode_direct_absolute_FC=yes if test -z "`echo __ELF__ | $CC -E - | $GREP __ELF__`" || test "$host_os-$host_cpu" = "openbsd2.8-powerpc"; then archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags ${wl}-retain-symbols-file,$export_symbols' hardcode_libdir_flag_spec_FC='${wl}-rpath,$libdir' export_dynamic_flag_spec_FC='${wl}-E' else case $host_os in openbsd[01].* | openbsd2.[0-7] | openbsd2.[0-7].*) archive_cmds_FC='$LD -Bshareable -o $lib $libobjs $deplibs $linker_flags' hardcode_libdir_flag_spec_FC='-R$libdir' ;; *) archive_cmds_FC='$CC -shared $pic_flag -o $lib $libobjs $deplibs $compiler_flags' hardcode_libdir_flag_spec_FC='${wl}-rpath,$libdir' ;; esac fi else ld_shlibs_FC=no fi ;; os2*) hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_minus_L_FC=yes allow_undefined_flag_FC=unsupported archive_cmds_FC='$ECHO "LIBRARY $libname INITINSTANCE" > $output_objdir/$libname.def~$ECHO "DESCRIPTION \"$libname\"" >> $output_objdir/$libname.def~echo DATA >> $output_objdir/$libname.def~echo " SINGLE NONSHARED" >> $output_objdir/$libname.def~echo EXPORTS >> $output_objdir/$libname.def~emxexp $libobjs >> $output_objdir/$libname.def~$CC -Zdll -Zcrtdll -o $lib $libobjs $deplibs $compiler_flags $output_objdir/$libname.def' old_archive_from_new_cmds_FC='emximp -o $output_objdir/$libname.a $output_objdir/$libname.def' ;; osf3*) if test "$GCC" = yes; then allow_undefined_flag_FC=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_FC='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' else allow_undefined_flag_FC=' -expect_unresolved \*' archive_cmds_FC='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' fi archive_cmds_need_lc_FC='no' hardcode_libdir_flag_spec_FC='${wl}-rpath ${wl}$libdir' hardcode_libdir_separator_FC=: ;; osf4* | osf5*) # as osf3* with the addition of -msym flag if test "$GCC" = yes; then allow_undefined_flag_FC=' ${wl}-expect_unresolved ${wl}\*' archive_cmds_FC='$CC -shared${allow_undefined_flag} $pic_flag $libobjs $deplibs $compiler_flags ${wl}-msym ${wl}-soname ${wl}$soname `test -n "$verstring" && func_echo_all "${wl}-set_version ${wl}$verstring"` ${wl}-update_registry ${wl}${output_objdir}/so_locations -o $lib' hardcode_libdir_flag_spec_FC='${wl}-rpath ${wl}$libdir' else allow_undefined_flag_FC=' -expect_unresolved \*' archive_cmds_FC='$CC -shared${allow_undefined_flag} $libobjs $deplibs $compiler_flags -msym -soname $soname `test -n "$verstring" && func_echo_all "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib' archive_expsym_cmds_FC='for i in `cat $export_symbols`; do printf "%s %s\\n" -exported_symbol "\$i" >> $lib.exp; done; printf "%s\\n" "-hidden">> $lib.exp~ $CC -shared${allow_undefined_flag} ${wl}-input ${wl}$lib.exp $compiler_flags $libobjs $deplibs -soname $soname `test -n "$verstring" && $ECHO "-set_version $verstring"` -update_registry ${output_objdir}/so_locations -o $lib~$RM $lib.exp' # Both c and cxx compiler support -rpath directly hardcode_libdir_flag_spec_FC='-rpath $libdir' fi archive_cmds_need_lc_FC='no' hardcode_libdir_separator_FC=: ;; solaris*) no_undefined_flag_FC=' -z defs' if test "$GCC" = yes; then wlarc='${wl}' archive_cmds_FC='$CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -shared $pic_flag ${wl}-z ${wl}text ${wl}-M ${wl}$lib.exp ${wl}-h ${wl}$soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' else case `$CC -V 2>&1` in *"Compilers 5.0"*) wlarc='' archive_cmds_FC='$LD -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $linker_flags' archive_expsym_cmds_FC='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $LD -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $linker_flags~$RM $lib.exp' ;; *) wlarc='${wl}' archive_cmds_FC='$CC -G${allow_undefined_flag} -h $soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='echo "{ global:" > $lib.exp~cat $export_symbols | $SED -e "s/\(.*\)/\1;/" >> $lib.exp~echo "local: *; };" >> $lib.exp~ $CC -G${allow_undefined_flag} -M $lib.exp -h $soname -o $lib $libobjs $deplibs $compiler_flags~$RM $lib.exp' ;; esac fi hardcode_libdir_flag_spec_FC='-R$libdir' hardcode_shlibpath_var_FC=no case $host_os in solaris2.[0-5] | solaris2.[0-5].*) ;; *) # The compiler driver will combine and reorder linker options, # but understands `-z linker_flag'. GCC discards it without `$wl', # but is careful enough not to reorder. # Supported since Solaris 2.6 (maybe 2.5.1?) if test "$GCC" = yes; then whole_archive_flag_spec_FC='${wl}-z ${wl}allextract$convenience ${wl}-z ${wl}defaultextract' else whole_archive_flag_spec_FC='-z allextract$convenience -z defaultextract' fi ;; esac link_all_deplibs_FC=yes ;; sunos4*) if test "x$host_vendor" = xsequent; then # Use $CC to link under sequent, because it throws in some extra .o # files that make .init and .fini sections work. archive_cmds_FC='$CC -G ${wl}-h $soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_FC='$LD -assert pure-text -Bstatic -o $lib $libobjs $deplibs $linker_flags' fi hardcode_libdir_flag_spec_FC='-L$libdir' hardcode_direct_FC=yes hardcode_minus_L_FC=yes hardcode_shlibpath_var_FC=no ;; sysv4) case $host_vendor in sni) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=yes # is this really true??? ;; siemens) ## LD is ld it makes a PLAMLIB ## CC just makes a GrossModule. archive_cmds_FC='$LD -G -o $lib $libobjs $deplibs $linker_flags' reload_cmds_FC='$CC -r -o $output$reload_objs' hardcode_direct_FC=no ;; motorola) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_direct_FC=no #Motorola manual says yes, but my tests say they lie ;; esac runpath_var='LD_RUN_PATH' hardcode_shlibpath_var_FC=no ;; sysv4.3*) archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_FC=no export_dynamic_flag_spec_FC='-Bexport' ;; sysv4*MP*) if test -d /usr/nec; then archive_cmds_FC='$LD -G -h $soname -o $lib $libobjs $deplibs $linker_flags' hardcode_shlibpath_var_FC=no runpath_var=LD_RUN_PATH hardcode_runpath_var=yes ld_shlibs_FC=yes fi ;; sysv4*uw2* | sysv5OpenUNIX* | sysv5UnixWare7.[01].[10]* | unixware7* | sco3.2v5.0.[024]*) no_undefined_flag_FC='${wl}-z,text' archive_cmds_need_lc_FC=no hardcode_shlibpath_var_FC=no runpath_var='LD_RUN_PATH' if test "$GCC" = yes; then archive_cmds_FC='$CC -shared ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='$CC -shared ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' else archive_cmds_FC='$CC -G ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' archive_expsym_cmds_FC='$CC -G ${wl}-Bexport:$export_symbols ${wl}-h,$soname -o $lib $libobjs $deplibs $compiler_flags' fi ;; sysv5* | sco3.2v5* | sco5v6*) # Note: We can NOT use -z defs as we might desire, because we do not # link with -lc, and that would cause any symbols used from libc to # always be unresolved, which means just about no library would # ever link correctly. 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*) case $LD in # libtool.m4 will add one of these switches to LD *-32|*"-32 "|*-melf32bsmip|*"-melf32bsmip ") libsuff= shlibsuff= libmagic=32-bit;; *-n32|*"-n32 "|*-melf32bmipn32|*"-melf32bmipn32 ") libsuff=32 shlibsuff=N32 libmagic=N32;; *-64|*"-64 "|*-melf64bmip|*"-melf64bmip ") libsuff=64 shlibsuff=64 libmagic=64-bit;; *) libsuff= shlibsuff= libmagic=never-match;; esac ;; esac shlibpath_var=LD_LIBRARY${shlibsuff}_PATH shlibpath_overrides_runpath=no sys_lib_search_path_spec="/usr/lib${libsuff} /lib${libsuff} /usr/local/lib${libsuff}" sys_lib_dlsearch_path_spec="/usr/lib${libsuff} /lib${libsuff}" hardcode_into_libs=yes ;; # No shared lib support for Linux oldld, aout, or coff. linux*oldld* | linux*aout* | linux*coff*) dynamic_linker=no ;; # This must be glibc/ELF. linux* | k*bsd*-gnu | kopensolaris*-gnu) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' finish_cmds='PATH="\$PATH:/sbin" ldconfig -n $libdir' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=no # Some binutils ld are patched to set DT_RUNPATH if ${lt_cv_shlibpath_overrides_runpath+:} false; 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esac else shlibpath_overrides_runpath=yes fi ;; os2*) libname_spec='$name' shrext_cmds=".dll" need_lib_prefix=no library_names_spec='$libname${shared_ext} $libname.a' dynamic_linker='OS/2 ld.exe' shlibpath_var=LIBPATH ;; osf3* | osf4* | osf5*) version_type=osf need_lib_prefix=no need_version=no soname_spec='${libname}${release}${shared_ext}$major' library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' shlibpath_var=LD_LIBRARY_PATH sys_lib_search_path_spec="/usr/shlib /usr/ccs/lib /usr/lib/cmplrs/cc /usr/lib /usr/local/lib /var/shlib" sys_lib_dlsearch_path_spec="$sys_lib_search_path_spec" ;; rdos*) dynamic_linker=no ;; solaris*) version_type=linux # correct to gnu/linux during the next big refactor need_lib_prefix=no need_version=no library_names_spec='${libname}${release}${shared_ext}$versuffix ${libname}${release}${shared_ext}$major $libname${shared_ext}' soname_spec='${libname}${release}${shared_ext}$major' shlibpath_var=LD_LIBRARY_PATH shlibpath_overrides_runpath=yes hardcode_into_libs=yes # ldd complains unless libraries are executable postinstall_cmds='chmod +x $lib' ;; 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"$delay_single_quote_subst"`' lt_NL2SP='`$ECHO "$lt_NL2SP" | $SED "$delay_single_quote_subst"`' lt_cv_to_host_file_cmd='`$ECHO "$lt_cv_to_host_file_cmd" | $SED "$delay_single_quote_subst"`' lt_cv_to_tool_file_cmd='`$ECHO "$lt_cv_to_tool_file_cmd" | $SED "$delay_single_quote_subst"`' reload_flag='`$ECHO "$reload_flag" | $SED "$delay_single_quote_subst"`' reload_cmds='`$ECHO "$reload_cmds" | $SED "$delay_single_quote_subst"`' OBJDUMP='`$ECHO "$OBJDUMP" | $SED "$delay_single_quote_subst"`' deplibs_check_method='`$ECHO "$deplibs_check_method" | $SED "$delay_single_quote_subst"`' file_magic_cmd='`$ECHO "$file_magic_cmd" | $SED "$delay_single_quote_subst"`' file_magic_glob='`$ECHO "$file_magic_glob" | $SED "$delay_single_quote_subst"`' want_nocaseglob='`$ECHO "$want_nocaseglob" | $SED "$delay_single_quote_subst"`' DLLTOOL='`$ECHO "$DLLTOOL" | $SED "$delay_single_quote_subst"`' sharedlib_from_linklib_cmd='`$ECHO "$sharedlib_from_linklib_cmd" | $SED "$delay_single_quote_subst"`' AR='`$ECHO "$AR" | $SED "$delay_single_quote_subst"`' AR_FLAGS='`$ECHO "$AR_FLAGS" | $SED "$delay_single_quote_subst"`' archiver_list_spec='`$ECHO "$archiver_list_spec" | $SED "$delay_single_quote_subst"`' STRIP='`$ECHO "$STRIP" | $SED "$delay_single_quote_subst"`' RANLIB='`$ECHO "$RANLIB" | $SED "$delay_single_quote_subst"`' old_postinstall_cmds='`$ECHO "$old_postinstall_cmds" | $SED "$delay_single_quote_subst"`' old_postuninstall_cmds='`$ECHO "$old_postuninstall_cmds" | $SED "$delay_single_quote_subst"`' old_archive_cmds='`$ECHO "$old_archive_cmds" | $SED "$delay_single_quote_subst"`' lock_old_archive_extraction='`$ECHO "$lock_old_archive_extraction" | $SED "$delay_single_quote_subst"`' CC='`$ECHO "$CC" | $SED "$delay_single_quote_subst"`' CFLAGS='`$ECHO "$CFLAGS" | $SED "$delay_single_quote_subst"`' compiler='`$ECHO "$compiler" | $SED "$delay_single_quote_subst"`' GCC='`$ECHO "$GCC" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_pipe='`$ECHO "$lt_cv_sys_global_symbol_pipe" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_to_cdecl='`$ECHO "$lt_cv_sys_global_symbol_to_cdecl" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_to_c_name_address='`$ECHO "$lt_cv_sys_global_symbol_to_c_name_address" | $SED "$delay_single_quote_subst"`' lt_cv_sys_global_symbol_to_c_name_address_lib_prefix='`$ECHO "$lt_cv_sys_global_symbol_to_c_name_address_lib_prefix" | $SED "$delay_single_quote_subst"`' nm_file_list_spec='`$ECHO "$nm_file_list_spec" | $SED "$delay_single_quote_subst"`' lt_sysroot='`$ECHO "$lt_sysroot" | $SED "$delay_single_quote_subst"`' objdir='`$ECHO "$objdir" | $SED "$delay_single_quote_subst"`' MAGIC_CMD='`$ECHO "$MAGIC_CMD" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag='`$ECHO "$lt_prog_compiler_no_builtin_flag" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic='`$ECHO "$lt_prog_compiler_pic" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl='`$ECHO "$lt_prog_compiler_wl" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static='`$ECHO "$lt_prog_compiler_static" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o='`$ECHO "$lt_cv_prog_compiler_c_o" | $SED "$delay_single_quote_subst"`' need_locks='`$ECHO "$need_locks" | $SED "$delay_single_quote_subst"`' MANIFEST_TOOL='`$ECHO "$MANIFEST_TOOL" | $SED "$delay_single_quote_subst"`' DSYMUTIL='`$ECHO "$DSYMUTIL" | $SED "$delay_single_quote_subst"`' NMEDIT='`$ECHO "$NMEDIT" | $SED "$delay_single_quote_subst"`' LIPO='`$ECHO "$LIPO" | $SED "$delay_single_quote_subst"`' OTOOL='`$ECHO "$OTOOL" | $SED "$delay_single_quote_subst"`' OTOOL64='`$ECHO "$OTOOL64" | $SED "$delay_single_quote_subst"`' libext='`$ECHO "$libext" | $SED "$delay_single_quote_subst"`' shrext_cmds='`$ECHO "$shrext_cmds" | $SED "$delay_single_quote_subst"`' extract_expsyms_cmds='`$ECHO "$extract_expsyms_cmds" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc='`$ECHO "$archive_cmds_need_lc" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes='`$ECHO "$enable_shared_with_static_runtimes" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec='`$ECHO "$export_dynamic_flag_spec" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec='`$ECHO "$whole_archive_flag_spec" | $SED "$delay_single_quote_subst"`' compiler_needs_object='`$ECHO "$compiler_needs_object" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds='`$ECHO "$old_archive_from_new_cmds" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds='`$ECHO "$old_archive_from_expsyms_cmds" | $SED "$delay_single_quote_subst"`' archive_cmds='`$ECHO "$archive_cmds" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds='`$ECHO "$archive_expsym_cmds" | $SED "$delay_single_quote_subst"`' module_cmds='`$ECHO "$module_cmds" | $SED "$delay_single_quote_subst"`' module_expsym_cmds='`$ECHO "$module_expsym_cmds" | $SED "$delay_single_quote_subst"`' with_gnu_ld='`$ECHO "$with_gnu_ld" | $SED "$delay_single_quote_subst"`' allow_undefined_flag='`$ECHO "$allow_undefined_flag" | $SED "$delay_single_quote_subst"`' no_undefined_flag='`$ECHO "$no_undefined_flag" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec='`$ECHO "$hardcode_libdir_flag_spec" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator='`$ECHO "$hardcode_libdir_separator" | $SED "$delay_single_quote_subst"`' hardcode_direct='`$ECHO "$hardcode_direct" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute='`$ECHO "$hardcode_direct_absolute" | $SED "$delay_single_quote_subst"`' hardcode_minus_L='`$ECHO "$hardcode_minus_L" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var='`$ECHO "$hardcode_shlibpath_var" | $SED "$delay_single_quote_subst"`' hardcode_automatic='`$ECHO "$hardcode_automatic" | $SED "$delay_single_quote_subst"`' inherit_rpath='`$ECHO "$inherit_rpath" | $SED "$delay_single_quote_subst"`' link_all_deplibs='`$ECHO "$link_all_deplibs" | $SED "$delay_single_quote_subst"`' always_export_symbols='`$ECHO "$always_export_symbols" | $SED "$delay_single_quote_subst"`' export_symbols_cmds='`$ECHO "$export_symbols_cmds" | $SED "$delay_single_quote_subst"`' exclude_expsyms='`$ECHO "$exclude_expsyms" | $SED "$delay_single_quote_subst"`' include_expsyms='`$ECHO "$include_expsyms" | $SED "$delay_single_quote_subst"`' prelink_cmds='`$ECHO "$prelink_cmds" | $SED "$delay_single_quote_subst"`' postlink_cmds='`$ECHO "$postlink_cmds" | $SED "$delay_single_quote_subst"`' file_list_spec='`$ECHO "$file_list_spec" | $SED "$delay_single_quote_subst"`' variables_saved_for_relink='`$ECHO "$variables_saved_for_relink" | $SED "$delay_single_quote_subst"`' need_lib_prefix='`$ECHO "$need_lib_prefix" | $SED "$delay_single_quote_subst"`' need_version='`$ECHO "$need_version" | $SED "$delay_single_quote_subst"`' version_type='`$ECHO "$version_type" | $SED "$delay_single_quote_subst"`' runpath_var='`$ECHO "$runpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_var='`$ECHO "$shlibpath_var" | $SED "$delay_single_quote_subst"`' shlibpath_overrides_runpath='`$ECHO "$shlibpath_overrides_runpath" | $SED "$delay_single_quote_subst"`' libname_spec='`$ECHO "$libname_spec" | $SED "$delay_single_quote_subst"`' library_names_spec='`$ECHO "$library_names_spec" | $SED "$delay_single_quote_subst"`' soname_spec='`$ECHO "$soname_spec" | $SED "$delay_single_quote_subst"`' install_override_mode='`$ECHO "$install_override_mode" | $SED "$delay_single_quote_subst"`' postinstall_cmds='`$ECHO "$postinstall_cmds" | $SED "$delay_single_quote_subst"`' postuninstall_cmds='`$ECHO "$postuninstall_cmds" | $SED "$delay_single_quote_subst"`' finish_cmds='`$ECHO "$finish_cmds" | $SED "$delay_single_quote_subst"`' finish_eval='`$ECHO "$finish_eval" | $SED "$delay_single_quote_subst"`' hardcode_into_libs='`$ECHO "$hardcode_into_libs" | $SED "$delay_single_quote_subst"`' sys_lib_search_path_spec='`$ECHO "$sys_lib_search_path_spec" | $SED "$delay_single_quote_subst"`' sys_lib_dlsearch_path_spec='`$ECHO "$sys_lib_dlsearch_path_spec" | $SED "$delay_single_quote_subst"`' hardcode_action='`$ECHO "$hardcode_action" | $SED "$delay_single_quote_subst"`' enable_dlopen='`$ECHO "$enable_dlopen" | $SED "$delay_single_quote_subst"`' enable_dlopen_self='`$ECHO "$enable_dlopen_self" | $SED "$delay_single_quote_subst"`' enable_dlopen_self_static='`$ECHO "$enable_dlopen_self_static" | $SED "$delay_single_quote_subst"`' old_striplib='`$ECHO "$old_striplib" | $SED "$delay_single_quote_subst"`' striplib='`$ECHO "$striplib" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs='`$ECHO "$compiler_lib_search_dirs" | $SED "$delay_single_quote_subst"`' predep_objects='`$ECHO "$predep_objects" | $SED "$delay_single_quote_subst"`' postdep_objects='`$ECHO "$postdep_objects" | $SED "$delay_single_quote_subst"`' predeps='`$ECHO "$predeps" | $SED "$delay_single_quote_subst"`' postdeps='`$ECHO "$postdeps" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path='`$ECHO "$compiler_lib_search_path" | $SED "$delay_single_quote_subst"`' LD_FC='`$ECHO "$LD_FC" | $SED "$delay_single_quote_subst"`' reload_flag_FC='`$ECHO "$reload_flag_FC" | $SED "$delay_single_quote_subst"`' reload_cmds_FC='`$ECHO "$reload_cmds_FC" | $SED "$delay_single_quote_subst"`' old_archive_cmds_FC='`$ECHO "$old_archive_cmds_FC" | $SED "$delay_single_quote_subst"`' compiler_FC='`$ECHO "$compiler_FC" | $SED "$delay_single_quote_subst"`' GCC_FC='`$ECHO "$GCC_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_no_builtin_flag_FC='`$ECHO "$lt_prog_compiler_no_builtin_flag_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_pic_FC='`$ECHO "$lt_prog_compiler_pic_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_wl_FC='`$ECHO "$lt_prog_compiler_wl_FC" | $SED "$delay_single_quote_subst"`' lt_prog_compiler_static_FC='`$ECHO "$lt_prog_compiler_static_FC" | $SED "$delay_single_quote_subst"`' lt_cv_prog_compiler_c_o_FC='`$ECHO "$lt_cv_prog_compiler_c_o_FC" | $SED "$delay_single_quote_subst"`' archive_cmds_need_lc_FC='`$ECHO "$archive_cmds_need_lc_FC" | $SED "$delay_single_quote_subst"`' enable_shared_with_static_runtimes_FC='`$ECHO "$enable_shared_with_static_runtimes_FC" | $SED "$delay_single_quote_subst"`' export_dynamic_flag_spec_FC='`$ECHO "$export_dynamic_flag_spec_FC" | $SED "$delay_single_quote_subst"`' whole_archive_flag_spec_FC='`$ECHO "$whole_archive_flag_spec_FC" | $SED "$delay_single_quote_subst"`' compiler_needs_object_FC='`$ECHO "$compiler_needs_object_FC" | $SED "$delay_single_quote_subst"`' old_archive_from_new_cmds_FC='`$ECHO "$old_archive_from_new_cmds_FC" | $SED "$delay_single_quote_subst"`' old_archive_from_expsyms_cmds_FC='`$ECHO "$old_archive_from_expsyms_cmds_FC" | $SED "$delay_single_quote_subst"`' archive_cmds_FC='`$ECHO "$archive_cmds_FC" | $SED "$delay_single_quote_subst"`' archive_expsym_cmds_FC='`$ECHO "$archive_expsym_cmds_FC" | $SED "$delay_single_quote_subst"`' module_cmds_FC='`$ECHO "$module_cmds_FC" | $SED "$delay_single_quote_subst"`' module_expsym_cmds_FC='`$ECHO "$module_expsym_cmds_FC" | $SED "$delay_single_quote_subst"`' with_gnu_ld_FC='`$ECHO "$with_gnu_ld_FC" | $SED "$delay_single_quote_subst"`' allow_undefined_flag_FC='`$ECHO "$allow_undefined_flag_FC" | $SED "$delay_single_quote_subst"`' no_undefined_flag_FC='`$ECHO "$no_undefined_flag_FC" | $SED "$delay_single_quote_subst"`' hardcode_libdir_flag_spec_FC='`$ECHO "$hardcode_libdir_flag_spec_FC" | $SED "$delay_single_quote_subst"`' hardcode_libdir_separator_FC='`$ECHO "$hardcode_libdir_separator_FC" | $SED "$delay_single_quote_subst"`' hardcode_direct_FC='`$ECHO "$hardcode_direct_FC" | $SED "$delay_single_quote_subst"`' hardcode_direct_absolute_FC='`$ECHO "$hardcode_direct_absolute_FC" | $SED "$delay_single_quote_subst"`' hardcode_minus_L_FC='`$ECHO "$hardcode_minus_L_FC" | $SED "$delay_single_quote_subst"`' hardcode_shlibpath_var_FC='`$ECHO "$hardcode_shlibpath_var_FC" | $SED "$delay_single_quote_subst"`' hardcode_automatic_FC='`$ECHO "$hardcode_automatic_FC" | $SED "$delay_single_quote_subst"`' inherit_rpath_FC='`$ECHO "$inherit_rpath_FC" | $SED "$delay_single_quote_subst"`' link_all_deplibs_FC='`$ECHO "$link_all_deplibs_FC" | $SED "$delay_single_quote_subst"`' always_export_symbols_FC='`$ECHO "$always_export_symbols_FC" | $SED "$delay_single_quote_subst"`' export_symbols_cmds_FC='`$ECHO "$export_symbols_cmds_FC" | $SED "$delay_single_quote_subst"`' exclude_expsyms_FC='`$ECHO "$exclude_expsyms_FC" | $SED "$delay_single_quote_subst"`' include_expsyms_FC='`$ECHO "$include_expsyms_FC" | $SED "$delay_single_quote_subst"`' prelink_cmds_FC='`$ECHO "$prelink_cmds_FC" | $SED "$delay_single_quote_subst"`' postlink_cmds_FC='`$ECHO "$postlink_cmds_FC" | $SED "$delay_single_quote_subst"`' file_list_spec_FC='`$ECHO "$file_list_spec_FC" | $SED "$delay_single_quote_subst"`' hardcode_action_FC='`$ECHO "$hardcode_action_FC" | $SED "$delay_single_quote_subst"`' compiler_lib_search_dirs_FC='`$ECHO "$compiler_lib_search_dirs_FC" | $SED "$delay_single_quote_subst"`' predep_objects_FC='`$ECHO "$predep_objects_FC" | $SED "$delay_single_quote_subst"`' postdep_objects_FC='`$ECHO "$postdep_objects_FC" | $SED "$delay_single_quote_subst"`' predeps_FC='`$ECHO "$predeps_FC" | $SED "$delay_single_quote_subst"`' postdeps_FC='`$ECHO "$postdeps_FC" | $SED "$delay_single_quote_subst"`' compiler_lib_search_path_FC='`$ECHO "$compiler_lib_search_path_FC" | $SED "$delay_single_quote_subst"`' LTCC='$LTCC' LTCFLAGS='$LTCFLAGS' compiler='$compiler_DEFAULT' # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } # Quote evaled strings. for var in SHELL \ ECHO \ PATH_SEPARATOR \ SED \ GREP \ EGREP \ FGREP \ LD \ NM \ LN_S \ lt_SP2NL \ lt_NL2SP \ reload_flag \ OBJDUMP \ deplibs_check_method \ file_magic_cmd \ file_magic_glob \ want_nocaseglob \ DLLTOOL \ sharedlib_from_linklib_cmd \ AR \ AR_FLAGS \ archiver_list_spec \ STRIP \ RANLIB \ CC \ CFLAGS \ compiler \ lt_cv_sys_global_symbol_pipe \ lt_cv_sys_global_symbol_to_cdecl \ lt_cv_sys_global_symbol_to_c_name_address \ lt_cv_sys_global_symbol_to_c_name_address_lib_prefix \ nm_file_list_spec \ lt_prog_compiler_no_builtin_flag \ lt_prog_compiler_pic \ lt_prog_compiler_wl \ lt_prog_compiler_static \ lt_cv_prog_compiler_c_o \ need_locks \ MANIFEST_TOOL \ DSYMUTIL \ NMEDIT \ LIPO \ OTOOL \ OTOOL64 \ shrext_cmds \ export_dynamic_flag_spec \ whole_archive_flag_spec \ compiler_needs_object \ with_gnu_ld \ allow_undefined_flag \ no_undefined_flag \ hardcode_libdir_flag_spec \ hardcode_libdir_separator \ exclude_expsyms \ include_expsyms \ file_list_spec \ variables_saved_for_relink \ libname_spec \ library_names_spec \ soname_spec \ install_override_mode \ finish_eval \ old_striplib \ striplib \ compiler_lib_search_dirs \ predep_objects \ postdep_objects \ predeps \ postdeps \ compiler_lib_search_path \ LD_FC \ reload_flag_FC \ compiler_FC \ lt_prog_compiler_no_builtin_flag_FC \ lt_prog_compiler_pic_FC \ lt_prog_compiler_wl_FC \ lt_prog_compiler_static_FC \ lt_cv_prog_compiler_c_o_FC \ export_dynamic_flag_spec_FC \ whole_archive_flag_spec_FC \ compiler_needs_object_FC \ with_gnu_ld_FC \ allow_undefined_flag_FC \ no_undefined_flag_FC \ hardcode_libdir_flag_spec_FC \ hardcode_libdir_separator_FC \ exclude_expsyms_FC \ include_expsyms_FC \ file_list_spec_FC \ compiler_lib_search_dirs_FC \ predep_objects_FC \ postdep_objects_FC \ predeps_FC \ postdeps_FC \ compiler_lib_search_path_FC; do case \`eval \\\\\$ECHO \\\\""\\\\\$\$var"\\\\"\` in *[\\\\\\\`\\"\\\$]*) eval "lt_\$var=\\\\\\"\\\`\\\$ECHO \\"\\\$\$var\\" | \\\$SED \\"\\\$sed_quote_subst\\"\\\`\\\\\\"" ;; *) eval "lt_\$var=\\\\\\"\\\$\$var\\\\\\"" ;; esac done # Double-quote double-evaled strings. for var in reload_cmds \ old_postinstall_cmds \ old_postuninstall_cmds \ old_archive_cmds \ extract_expsyms_cmds \ old_archive_from_new_cmds \ old_archive_from_expsyms_cmds \ archive_cmds \ archive_expsym_cmds \ module_cmds \ module_expsym_cmds \ export_symbols_cmds \ prelink_cmds \ postlink_cmds \ postinstall_cmds \ postuninstall_cmds \ finish_cmds \ sys_lib_search_path_spec \ sys_lib_dlsearch_path_spec \ reload_cmds_FC \ old_archive_cmds_FC \ old_archive_from_new_cmds_FC \ old_archive_from_expsyms_cmds_FC \ archive_cmds_FC \ archive_expsym_cmds_FC \ module_cmds_FC \ module_expsym_cmds_FC \ export_symbols_cmds_FC \ prelink_cmds_FC \ postlink_cmds_FC; do case \`eval \\\\\$ECHO \\\\""\\\\\$\$var"\\\\"\` in *[\\\\\\\`\\"\\\$]*) eval "lt_\$var=\\\\\\"\\\`\\\$ECHO \\"\\\$\$var\\" | \\\$SED -e \\"\\\$double_quote_subst\\" -e \\"\\\$sed_quote_subst\\" -e \\"\\\$delay_variable_subst\\"\\\`\\\\\\"" ;; *) eval "lt_\$var=\\\\\\"\\\$\$var\\\\\\"" ;; esac done ac_aux_dir='$ac_aux_dir' xsi_shell='$xsi_shell' lt_shell_append='$lt_shell_append' # See if we are running on zsh, and set the options which allow our # commands through without 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McWeeny, in The New World of Quantum Chemistry, edited by B. Pullman and R. Parr (Reidel, Boston, 1976), p. 3. *) Handler x (JCP 61, 4824) *) Rae self-energy correction to x (CPL 18, 574 (1973)) GGAs: mGGAs: *) Colle and Salvetti http://www.molpro.net/info/current/doc/manual/node750.html *) MK00 http://www.molpro.net/info/current/doc/manual/node760.html *) MK00B http://www.molpro.net/info/current/doc/manual/node761.html *) Cancio & Chou Phys. Rev. B 74, 081202(R) (2006) *) tau-HTCH hybrids: *) 409: B97-1 revised ? *) 413: B88+B95? *) http://arxiv.org/abs/1205.4999 (versions of HSE) *) http://link.aip.org/link/doi/10.1063/1.3524336 (HSE_sol) *) doi:10.1021/ct800530u (LR-omegaPBE08) *) http://arxiv.org/abs/1211.0387 hybrid meta: *) pw6b95, pwb6k: JPCA 2005, 109, 5656 (the x part is simply pw91 gga with different constants) *) mpwb1k (51, 60, 66) *) mpw1b95 (51, 60, 66) *) pbe1kcis (37, 67-69) *) b1b95 (54, 60) *) tpsslyp1w (1w class of functionals) check also "local" hybrids? V. V. Karasiev, J. Mol. Struct. (THEOCHEM), 493, 21 (1999). V. V. Karasiev and E. V. LudeËœna, Phys. Rev. A 65, 062510 (2002). V. V. Karasiev and E. V. LudeËœna, Phys. Rev. A 65, 032515 (2002). 51: Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664. 66: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908. 38: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A, in press. 60: Becke, A. D. J. Chem. Phys. 1996, 104, 1040. 66: Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908. 37: Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput., in press. 67: Rey, J.; Savin, A. Int. J. Quantum Chem. 1998, 69, 581. 68: Kreiger, J. B.; Chen, J.; Iafrate, G. J.; Savin, A. In Electronic Correlations and Materials Properties; Gonis, A., Kioussis, N., Eds; Plenum: New York, 1999; p 463. 69: Toulouse, J.; Savin, A.; Adamo, C. J. Chem. Phys. 2002, 117, 1441. 54: Becke, A. D. Phys. ReV. 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If the Library as you received it specifies that a proxy can decide whether future versions of the GNU Lesser General Public License shall apply, that proxy's public statement of acceptance of any version is permanent authorization for you to choose that version for the Library. libxc-2.0.2/src/0000755000100100017530000000000012167212427010400 500000000000000libxc-2.0.2/src/gga_x_b86_mgc.c0000644000100100017530000000372512167202377013070 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_B86_MGC 105 /* Becke 86 Xalfa,beta,gamma (with mod. grad. correction) */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT beta = 0.00375; static const FLOAT gamma = 0.007; FLOAT dd, ddp, f1, f2, df1, df2, d2f1, d2f2; dd = 1.0 + gamma*x*x; f1 = beta/X_FACTOR_C*x*x; f2 = POW(dd, 4.0/5.0); *f = 1.0 + f1/f2; if(order < 1) return; df1 = beta/X_FACTOR_C*2.0*x; ddp = gamma*2.0*4.0/5.0*f2/dd; df2 = ddp*x; *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f1 = beta/X_FACTOR_C*2.0; d2f2 = ddp*(1.0 - 2.0/5.0*gamma*x*x/dd); *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_b86_mgc) = { XC_GGA_X_B86_MGC, XC_EXCHANGE, "Becke 86 with modified gradient correction", XC_FAMILY_GGA, "AD Becke, J. Chem. Phys 84, 4524 (1986)\n" "AD Becke, J. Chem. Phys 85, 7184 (1986)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_lg93.c0000644000100100017530000000454112167202400012401 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" #define XC_GGA_X_LG93 113 /* Lacks & Gordon 93 */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT ad = 1e-8, a4 = 29.790, a6 = 22.417; static const FLOAT a8 = 12.119, a10 = 1570.1, a12 = 55.944; static const FLOAT a2 = 4.94113918475214219939; /* (ad + 0.1234)/b, b = 0.024974 */ static const FLOAT b = 0.024974; FLOAT ss, ss2, ss4, ss6, ss8, ss10; FLOAT f0, f1, f2, df0, df1, df2, d2f0, d2f1, d2f2; ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; ss6 = ss4*ss2; ss8 = ss6*ss2; ss10 = ss8*ss2; f0 = 1.0 + a2*ss2 + a4*ss4 + a6*ss6 + a8*ss8 + a10*ss10 + a12*ss2*ss10; f1 = POW(f0, b); f2 = 1.0 + ad*ss2; *f = f1/f2; if(order < 1) return; df0 = ss*(2.0*a2 + 4.0*a4*ss2 + 6.0*a6*ss4 + 8.0*a8*ss6 + 10.0*a10*ss8 + 12.0*a12*ss10); df1 = b*df0*POW(f0, b-1.0); df2 = 2.0*ss*ad; *dfdx = X2S*(df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f0 = 2.0*1.0*a2 + 4.0*3.0*a4*ss2 + 6.0*5.0*a6*ss4 + 8.0*7.0*a8*ss6 + 10.0*9.0*a10*ss8 + 12.0*11.0*a12*ss10; d2f1 = b*POW(f0, b-1.0)*(d2f0 + (b-1.0)*df0*df0/f0); d2f2 = 2.0*ad; *d2fdx2 = X2S*X2S*(2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_lg93) = { XC_GGA_X_LG93, XC_EXCHANGE, "Lacks & Gordon 93", XC_FAMILY_GGA, "DJ Lacks and RG Gordon, Phys. Rev. A 47, 4681 (1993)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/version.c0000644000100100017530000000174512167202400012146 00000000000000/* Copyright (C) 2012 M.A.L. Marques, M. Oliveira This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "xc.h" #include "config.h" void XC(version)(int *major, int *minor) { const char *version_string = PACKAGE_VERSION; *major = -1; *minor = -1; sscanf(version_string,"%d.%d",major,minor); } libxc-2.0.2/src/mgga_x_br89.c0000644000100100017530000001764112167202400012571 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_MGGA_X_BR89 206 /* Becke-Roussel 89 */ #define XC_MGGA_X_BJ06 207 /* Becke & Johnson correction to Becke-Roussel 89 */ #define XC_MGGA_X_TB09 208 /* Tran & Blaha correction to Becke & Johnson */ #define XC_MGGA_X_RPP09 209 /* Rasanen, Pittalis, and Proetto correction to Becke & Johnson */ typedef struct{ FLOAT c; } mgga_x_tb09_params; static FLOAT br89_gamma = 0.8; static void mgga_x_tb09_init(XC(func_type) *p) { assert(p->params == NULL); switch(p->info->number){ case XC_MGGA_X_BR89: p->func = 0; break; case XC_MGGA_X_BJ06: p->func = 1; break; case XC_MGGA_X_TB09: p->func = 2; break; case XC_MGGA_X_RPP09: p->func = 3; break; } p->params = malloc(sizeof(mgga_x_tb09_params)); /* value of c in Becke-Johnson */ XC(mgga_x_tb09_set_params)(p, 1.0); } void XC(mgga_x_tb09_set_params)(XC(func_type) *p, FLOAT c) { mgga_x_tb09_params *params; assert(p != NULL && p->params != NULL); params = (mgga_x_tb09_params *) (p->params); params->c = c; } /* This code follows the inversion done in the PINY_MD package */ static FLOAT br_newt_raph(FLOAT a, FLOAT tol, FLOAT * res, int *ierr) { int count; double x, f; static int max_iter = 50; *ierr = 1; if(a == 0.0) return 0.0; /* starting point */ x = (a < 0.0) ? -1.0 : 1.0; count = 0; do { double arg, eee, xm2, fp; xm2 = x - 2.0; arg = 2.0*x/3.0; eee = exp(-arg)/a; f = x*eee - xm2; fp = eee*(1.0 - 2.0/3.0*x) - 1.0; x -= f/fp; x = fabs(x); count ++; *res = fabs(f); } while((*res > tol) && (count < max_iter)); if(count == max_iter) *ierr=0; return x; } static FLOAT br_bisect(FLOAT a, FLOAT tol, int *ierr) { int count; FLOAT f, x, x1, x2; static int max_iter = 500; *ierr = 1; if(a == 0.0) return 0.0; /* starting interval */ if(a > 0.0) { x1 = 2.0 + tol; x2 = 1.0/a + 2.0; }else{ x2 = 2.0 - tol; x1 = 0.0; } /* bisection */ count = 0; do{ FLOAT arg, eee, xm2; x = 0.5*(x1 + x2); xm2 = x - 2.0; arg = 2.0*x/3.0; eee = exp(-arg); f = x*eee - a*xm2; if(f > 0.0) x1 = x; if(f < 0.0) x2 = x; count++; }while((fabs(f) > tol) && (count < max_iter)); if(count == max_iter) *ierr=0; return x; } FLOAT XC(mgga_x_br89_get_x)(FLOAT Q) { FLOAT rhs, br_x, tol, res; int ierr; #if SINGLE_PRECISION tol = 1e-6; #else tol = 5e-12; #endif /* build right-hand side of the non-linear equation Remember we use a different definition of tau */ rhs = 2.0/3.0*POW(M_PI, 2.0/3.0)/Q; br_x = br_newt_raph(rhs, tol, &res, &ierr); if(ierr == 0){ br_x = br_bisect(rhs, tol, &ierr); if(ierr == 0){ fprintf(stderr, "Warning: Convergence not reached in Becke-Roussel functional\n" "For rhs = %e (residual = %e)\n", rhs, res); } } return br_x; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT Q, br_x, v_BR, dv_BRdbx, d2v_BRdbx2, dxdQ, d2xdQ2, ff, dffdx, d2ffdx2; FLOAT cnst, c_TB09, c_HEG, exp1, exp2; Q = (r->u - 4.0*br89_gamma*r->t + 0.5*br89_gamma*r->x*r->x)/6.0; if(abs(Q) < MIN_DENS) Q = (Q < 0) ? -MIN_DENS : MIN_DENS; br_x = XC(mgga_x_br89_get_x)(Q); cnst = -2.0*CBRT(M_PI)/X_FACTOR_C; exp1 = exp(br_x/3.0); exp2 = exp(-br_x); v_BR = (ABS(br_x) > pt->info->min_tau) ? exp1*(1.0 - exp2*(1.0 + br_x/2.0))/br_x : 1.0/2.0 + br_x/6.0 - br_x*br_x/18.0; v_BR *= cnst; if(pt->func == 0){ /* XC_MGGA_X_BR89 */ /* we have also to include the factor 1/2 from Eq. (9) */ r->f = - v_BR / 2.0; }else{ /* XC_MGGA_X_BJ06 & XC_MGGA_X_TB09 */ r->f = 0.0; } if(r->order < 1) return; if(pt->func == 0 || r->order > 1){ dv_BRdbx = (ABS(br_x) > pt->info->min_tau) ? (3.0 + br_x*(br_x + 2.0) + (br_x - 3.0)/exp2) / (3.0*exp1*exp1*br_x*br_x) : 1.0/6.0 - br_x/9.0; dv_BRdbx *= cnst; ff = br_x*exp(-2.0/3.0*br_x)/(br_x - 2); dffdx = ff*(-2.0/3.0 + 1.0/br_x - 1.0/(br_x - 2.0)); dxdQ = -ff/(Q*dffdx); } if(pt->func == 0){ /* XC_MGGA_X_BR89 */ r->dfdx = -r->x*br89_gamma*dv_BRdbx*dxdQ/12.0; r->dfdt = 4.0*br89_gamma*dv_BRdbx*dxdQ/12.0; r->dfdu = -dv_BRdbx*dxdQ/12.0; }else{ assert(pt->params != NULL); c_TB09 = ((mgga_x_tb09_params *) (pt->params))->c; r->dfdrs = -c_TB09*v_BR; c_HEG = (3.0*c_TB09 - 2.0)*SQRT(5.0/12.0)/(X_FACTOR_C*M_PI); if(pt->func == 1 || pt->func == 2) /* XC_MGGA_X_BJ0 & XC_MGGA_X_TB09 */ r->dfdrs -= c_HEG*SQRT(2.0*r->t); else /* XC_MGGA_X_RPP09 */ r->dfdrs -= c_HEG*SQRT(max(2.0*r->t - r->x*r->x/4.0, 0.0)); r->dfdrs /= -r->rs; /* due to the definition of dfdrs */ } if(r->order < 2) return; if(pt->func == 0 || r->order > 2){ d2v_BRdbx2 = (ABS(br_x) > pt->info->min_tau) ? ((18.0 + (br_x - 6.0)*br_x)/exp2 - 2.0*(9.0 + br_x*(6.0 + br_x*(br_x + 2.0)))) / (9.0*exp1*exp1*br_x*br_x*br_x) : -1.0/9.0; d2v_BRdbx2 *= cnst; d2ffdx2 = dffdx*dffdx/ff + ff*(-1.0/(br_x*br_x) + 1.0/((br_x - 2.0)*(br_x - 2.0))); d2xdQ2 = -(2.0*dxdQ/Q + d2ffdx2*dxdQ*dxdQ/dffdx); } if(pt->func == 0){ /* XC_MGGA_X_BR89 */ FLOAT aux1 = d2v_BRdbx2*dxdQ*dxdQ + dv_BRdbx*d2xdQ2; r->d2fdx2 = -(aux1*br89_gamma*r->x*r->x/6.0 + dv_BRdbx*dxdQ)*br89_gamma/12.0; r->d2fdxt = aux1*br89_gamma*br89_gamma*r->x/18.0; r->d2fdxu = -aux1*br89_gamma*r->x/72.0; r->d2fdt2 = -aux1*2.0*br89_gamma*br89_gamma/9.0; r->d2fdtu = aux1*br89_gamma/18.0; r->d2fdu2 = -aux1/72.0; }else{ } } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_br89) = { XC_MGGA_X_BR89, XC_EXCHANGE, "Becke-Roussel 89", XC_FAMILY_MGGA, "AD Becke and MR Roussel, Phys. Rev. A 39, 3761 (1989)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_bj06) = { XC_MGGA_X_BJ06, XC_EXCHANGE, "Becke & Johnson 06", XC_FAMILY_MGGA, "AD Becke and ER Johnson, J. Chem. Phys. 124, 221101 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-22, 1e-32, 1e-22, 1e-22, mgga_x_tb09_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_tb09) = { XC_MGGA_X_TB09, XC_EXCHANGE, "Tran & Blaha 09", XC_FAMILY_MGGA, "F Tran and P Blaha, Phys. Rev. Lett. 102, 226401 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_tb09_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_rpp09) = { XC_MGGA_X_RPP09, XC_EXCHANGE, "Rasanen, Pittalis & Proetto 09", XC_FAMILY_MGGA, "E Rasanen, S Pittalis & C Proetto, J. Chem. Phys. 132, 044112 (2010)", XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-22, 1e-22, 1e-22, 1e-22, mgga_x_tb09_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-2.0.2/src/mgga_x_gvt4.c0000644000100100017530000000467512167202400012674 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_GVT4 204 /* GVT4 from Van Voorhis and Scuseria */ /* calculate h and h derivatives with respect to rho, grho and tau: Equation (5) */ void XC(mgga_x_gvt4_func)(int order, FLOAT x, FLOAT z, FLOAT alpha, const FLOAT *d, FLOAT *h, FLOAT *dhdx, FLOAT *dhdz) { FLOAT gam, gam2, x2, dhdgam; FLOAT n1, n2, n3; x2 = x*x; gam = 1.0 + alpha*(x2 + z); gam2 = gam*gam; n1 = d[0]; n2 = d[1]*x2 + d[2]*z; n3 = d[3]*x2*x2 + d[4]*x2*z + d[5]*z*z; *h = n1/gam + n2/gam2 + n3/(gam*gam2); if(order < 1) return; dhdgam = -n1/gam2 - 2.0*n2/(gam*gam2) - 3.0*n3/(gam2*gam2); *dhdx = 2.0*d[1]*x/gam2 + (4.0*d[3]*x*x2 + 2.0*d[4]*x*z)/(gam*gam2) + dhdgam*(2.0*alpha*x); *dhdz = d[2]/gam2 + (d[4]*x2 + 2.0*d[5]*z)/(gam*gam2) + dhdgam*alpha; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { static const FLOAT abcd[6] = {-9.800683e-01, -3.556788e-03, 6.250326e-03, -2.354518e-05, -1.282732e-04, 3.574822e-04}; static const FLOAT alpha = 0.00186726; XC(mgga_x_gvt4_func)(r->order, r->x, 2.0*(r->t - K_FACTOR_C), alpha, abcd, &r->f, &r->dfdx, &r->dfdt); r->f /= -X_FACTOR_C; if(r->order < 1) return; r->dfdx /= -X_FACTOR_C; r->dfdt /= -X_FACTOR_C/2.0; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_gvt4) = { XC_MGGA_X_GVT4, XC_EXCHANGE, "GVT4 (X part of VSXC)", XC_FAMILY_MGGA, "T Van Voorhis and GE Scuseria, JCP 109, 400 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-2.0.2/src/gga_c_sogga11.c0000644000100100017530000001547212167202377013062 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_SOGGA11 152 /* Second-order generalized gradient approximation 2011 */ #define XC_GGA_C_SOGGA11_X 159 /* To be used with hyb_gga_x_SOGGA11-X */ static void gga_c_sogga11_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, p->nspin); switch(p->info->number){ case XC_GGA_C_SOGGA11: p->func = 0; break; case XC_GGA_C_SOGGA11_X: p->func = 1; break; default: fprintf(stderr, "Internal error in gga_c_sogga11\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static FLOAT beta = 15.75592*0.004235; /* the usual value of 0.066726 */ const FLOAT aa[][6] = { {0.50000, -4.62334, 8.00410, -130.226, 38.2685, 69.5599}, {0.50000, 78.2439, 25.7211, -13.8830, -9.87375, -14.1357} }; const FLOAT bb[][6] = { {0.50000, 3.62334, 9.36393, 34.5114, -18.5684, -0.16519}, {0.50000, -79.2439, 16.3725, 2.08129, 7.50769, -10.1861} }; FLOAT phi, dphidz, d2phidz2; FLOAT y, dydrs, dydxt, dydz, d2ydrs2, d2ydrsxt, d2ydrsz, d2ydxt2, d2ydxtz, d2ydz2; FLOAT pyprs, pypzk, pypxt, pypphi; FLOAT p2yprs2, p2yprszk, p2yprsxt, p2yprsphi, p2ypzk2, p2ypzkxt, p2ypzkphi, p2ypxt2, p2ypxtphi; FLOAT dfdy, d2fdy2; FLOAT den0, den1, t0, dt0, d2t0, t1, dt1, d2t1, f0, df0, d2f0, f1, df1, d2f1; XC(lda_work_t) pw; FLOAT alpha, auxp, auxm; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); alpha = beta/(16.0*M_CBRT2*M_CBRT2); auxp = CBRT(1.0 + r->zeta); auxm = CBRT(1.0 - r->zeta); phi = 0.5*(auxp*auxp + auxm*auxm); y = -alpha*phi*r->xt*r->xt/(r->rs*pw.zk); den0 = -1.0/(1.0 + y); f0 = 1.0 + den0; den1 = -exp(-y); f1 = 1.0 + den1; t0 = aa[p->func][0] + f0*(aa[p->func][1] + f0*(aa[p->func][2] + f0*(aa[p->func][3] + f0*(aa[p->func][4] + f0*aa[p->func][5])))); t1 = bb[p->func][0] + f1*(bb[p->func][1] + f1*(bb[p->func][2] + f1*(bb[p->func][3] + f1*(bb[p->func][4] + f1*bb[p->func][5])))); r->f = pw.zk*(t0 + t1); if(r->order < 1) return; dphidz = 0.0; if(auxp > p->info->min_zeta) dphidz += 1/auxp; if(auxm > p->info->min_zeta) dphidz -= 1/auxm; dphidz *= 1.0/3.0; /* partial derivatives */ pyprs = -y/r->rs; pypzk = -y/pw.zk; pypxt = -2.0*alpha*phi*r->xt/(r->rs*pw.zk); pypphi = y/phi; /* full derivatives */ dydrs = pyprs + pypzk*pw.dedrs; dydxt = pypxt; dydz = pypphi*dphidz + pypzk*pw.dedz; df0 = den0*den0; df1 = -den1; dt0 = aa[p->func][1] + f0*(2.0*aa[p->func][2] + f0*(3.0*aa[p->func][3] + f0*(4.0*aa[p->func][4] + f0*5.0*aa[p->func][5]))); dt1 = bb[p->func][1] + f1*(2.0*bb[p->func][2] + f1*(3.0*bb[p->func][3] + f1*(4.0*bb[p->func][4] + f1*5.0*bb[p->func][5]))); dfdy = dt0*df0 + dt1*df1; r->dfdrs = pw.dedrs*(t0 + t1) + pw.zk*dfdy*dydrs; r->dfdz = pw.dedz *(t0 + t1) + pw.zk*dfdy*dydz; r->dfdxt = pw.zk*dfdy*dydxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2phidz2 = 0.0; if(auxp > p->info->min_zeta) d2phidz2 += 1.0/((1.0 + r->zeta)*auxp); if(auxm > p->info->min_zeta) d2phidz2 += 1.0/((1.0 - r->zeta)*auxm); d2phidz2 *= -1.0/9.0; p2yprs2 = -2.0*pyprs/r->rs; p2yprszk = -pypzk/r->rs; p2yprsxt = -pypxt/r->rs; p2yprsphi = -pypphi/r->rs; p2ypzk2 = -2.0*pypzk/pw.zk; p2ypzkxt = -pypxt/pw.zk; p2ypzkphi = -pypphi/pw.zk; p2ypxt2 = -2.0*alpha*phi/(r->rs*pw.zk); p2ypxtphi = pypxt/phi; d2ydrs2 = p2yprs2 + 2.0*p2yprszk*pw.dedrs + pypzk*pw.d2edrs2 + p2ypzk2*pw.dedrs*pw.dedrs; d2ydrsxt = p2yprsxt + p2ypzkxt*pw.dedrs; d2ydrsz = pypzk*pw.d2edrsz + dphidz*(p2yprsphi + p2ypzkphi*pw.dedrs) + pw.dedz*(p2yprszk + p2ypzk2*pw.dedrs); d2ydxt2 = p2ypxt2; d2ydxtz = p2ypxtphi*dphidz + p2ypzkxt*pw.dedz; d2ydz2 = pypphi*d2phidz2 + pypzk*pw.d2edz2 + 2.0*p2ypzkphi*dphidz*pw.dedz + p2ypzk2*pw.dedz*pw.dedz; d2f0 = 2.0*den0*df0; d2f1 = -df1; d2t0 = 2.0*aa[p->func][2] + f0*(6.0*aa[p->func][3] + f0*(12.0*aa[p->func][4] + f0*20.0*aa[p->func][5])); d2t1 = 2.0*bb[p->func][2] + f1*(6.0*bb[p->func][3] + f1*(12.0*bb[p->func][4] + f1*20.0*bb[p->func][5])); d2fdy2 = d2t0*df0*df0 + dt0*d2f0 + d2t1*df1*df1 + dt1*d2f1; r->d2fdrs2 = pw.d2edrs2*(t0 + t1) + 2.0*pw.dedrs*dfdy*dydrs + pw.zk*(d2fdy2*dydrs*dydrs + dfdy*d2ydrs2); r->d2fdrsz = pw.d2edrsz*(t0 + t1) + dfdy*(pw.dedrs*dydz + pw.dedz*dydrs) + pw.zk*(d2fdy2*dydrs*dydz + dfdy*d2ydrsz); r->d2fdrsxt = pw.dedrs*dfdy*dydxt + pw.zk*(d2fdy2*dydrs*dydxt + dfdy*d2ydrsxt); r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = pw.d2edz2*(t0 + t1) + 2.0*pw.dedz*dfdy*dydz + pw.zk*(d2fdy2*dydz*dydz + dfdy*d2ydz2); r->d2fdzxt = pw.dedz*dfdy*dydxt + pw.zk*(d2fdy2*dydz*dydxt + dfdy*d2ydxtz); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = pw.zk*(d2fdy2*dydxt*dydxt + dfdy*d2ydxt2); r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_sogga11) = { XC_GGA_C_SOGGA11, XC_CORRELATION, "Second-order generalized gradient approximation 2011", XC_FAMILY_GGA, "R Peverati, Y Zhao, and DG Truhlar, J. Phys. Chem. Lett. 2, 1911-1997 (2011)\n" "http://comp.chem.umn.edu/mfm/index.html", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-27, 1e-32, 0.0, 1e-32, gga_c_sogga11_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_sogga11_x) = { XC_GGA_C_SOGGA11_X, XC_CORRELATION, "To be used with hyb_gga_x_SOGGA11-X", XC_FAMILY_GGA, "R Peverati and DG Truhlar, J. Chem. Phys. 135, 191102 (2011)\n" "http://comp.chem.umn.edu/mfm/index.html", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-26, 1e-32, 0.0, 1e-32, gga_c_sogga11_init, NULL, NULL, work_gga_c }; libxc-2.0.2/src/gga_x_lb.c0000644000100100017530000001217712167202400012224 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /* Note: Do not forget to add a correlation (LDA) functional to the LB94. Note 2: The 160 value is hardcoded in xc.h and libxc_master.F90 to define XC_GGA_XC_LB to keep backwards compatibility. */ #define XC_GGA_X_LB 160 /* van Leeuwen & Baerends */ #define XC_GGA_X_LBM 182 /* van Leeuwen & Baerends modified*/ typedef struct{ int modified; /* shall we use a modified version */ FLOAT threshold; /* when to start using the analytic form */ FLOAT ip; /* ionization potential of the species */ FLOAT qtot; /* total charge in the region */ FLOAT aa; /* the parameters of LB94 */ FLOAT gamm; FLOAT alpha; FLOAT beta; } XC(gga_x_lb_params); /************************************************************************ Calculates van Leeuwen Baerends functional ************************************************************************/ static void gga_lb_init(XC(func_type) *p) { XC(gga_x_lb_params) *params; assert(p->params == NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_X, p->nspin); p->params = malloc(sizeof(XC(gga_x_lb_params))); XC(gga_lb_set_params)(p, 0, 0.0, 1e-32, 0.0); params = (XC(gga_x_lb_params) *) (p->params); switch(p->info->number){ case XC_GGA_X_LB: params->alpha = 1.0; params->beta = 0.05; break; case XC_GGA_X_LBM: params->alpha = 1.19; params->beta = 0.01; break; } } void XC(gga_lb_set_params)(XC(func_type) *p, int modified, FLOAT threshold, FLOAT ip, FLOAT qtot) { XC(gga_x_lb_params) *params; assert(p!=NULL && p->params!=NULL); params = (XC(gga_x_lb_params) *) (p->params); params->modified = modified; params->threshold = threshold; params->ip = ip; params->qtot = qtot; if(params->modified){ params->aa = (params->ip > 0.0) ? 2.0*SQRT(2.0*params->ip) : 0.5; params->gamm = CBRT(params->qtot)/(2.0*params->aa); }else{ params->aa = 0.5; params->gamm = 1.0; } } void XC(gga_lb_modified)(const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT r, FLOAT *vrho) { int ip, is; FLOAT gdm, x; XC(gga_x_lb_params) *params; assert(func != NULL); assert(func->params != NULL); params = (XC(gga_x_lb_params) *) (func->params); XC(lda_vxc)(func->func_aux[0], np, rho, vrho); for(ip=0; ipnspin; is++){ vrho[is] *= params->alpha; gdm = SQRT(sigma[(is==0) ? 0 : 2]); if(params->modified == 0 || (rho[is] > params->threshold && gdm > params->threshold)){ FLOAT f; if(rho[is] <= func->info->min_dens) continue; x = gdm/POW(rho[is], 4.0/3.0); if(x < 300.0) /* the actual functional */ f = -params->beta*x*x/(1.0 + 3.0*params->beta*x*asinh(params->gamm*x)); else /* asymptotic expansion */ f = -x/(3.0*log(2.0*params->gamm*x)); vrho[is] += f * CBRT(rho[is]); }else if(r > 0.0){ /* the aymptotic expansion of LB94 */ x = r + (3.0/params->aa)* log(2.0*params->gamm * params->aa * 1.0 / CBRT(params->qtot)); /* x = x + POW(qtot*exp(-aa*r), 1.0/3.0)/(beta*aa*aa); */ vrho[is] -= 1.0/x; } } /* increment pointers */ rho += func->n_rho; sigma += func->n_sigma; if(vrho != NULL) vrho += func->n_vrho; } /* ip loop */ } static void gga_x_lb(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga_lb_modified)(p, np, rho, sigma, 0.0, vrho); } XC(func_info_type) XC(func_info_gga_x_lb) = { XC_GGA_X_LB, XC_EXCHANGE, "van Leeuwen & Baerends", XC_FAMILY_GGA, "R van Leeuwen and EJ Baerends, Phys. Rev. A. 49, 2421 (1994)", XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_lb_init, NULL, NULL, gga_x_lb }; XC(func_info_type) XC(func_info_gga_x_lbm) = { XC_GGA_X_LBM, XC_EXCHANGE, "van Leeuwen & Baerends modified", XC_FAMILY_GGA, "PRT Schipper, OV Gritsenko, SJA van Gisbergen, and EJ Baerends, J. Chem. Phys. 112, 1344 (2000)\n" "R van Leeuwen and EJ Baerends, Phys. Rev. A. 49, 2421 (1994)", XC_FLAGS_3D | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_lb_init, NULL, NULL, gga_x_lb }; libxc-2.0.2/src/hyb_gga_xc_pbeh.c0000644000100100017530000000276312167202400013552 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_PBEH 406 /* aka PBE0 or PBE1PBE */ static void hyb_gga_xc_pbeh_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } const XC(func_info_type) XC(func_info_hyb_gga_xc_pbeh) = { XC_HYB_GGA_XC_PBEH, XC_EXCHANGE_CORRELATION, "PBEH (PBE0)", XC_FAMILY_HYB_GGA, "M. Ernzerhof, G. E. Scuseria, J. Chem. Phys. 110, 5029 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_pbeh_init, NULL, NULL, NULL /* this is taken care by the generic routine */ }; libxc-2.0.2/src/util.h0000644000100100017530000002121712167202400011437 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _LDA_H #define _LDA_H #include #include #include "xc_config.h" /* If strict ANSI, then some useful macros are not defined */ #if defined(__STRICT_ANSI__) # define M_E 2.7182818284590452354 /* e */ # define M_PI 3.14159265358979323846 /* pi */ # define M_SQRT2 1.41421356237309504880 /* sqrt(2) */ double asinh (double x); float asinhf(float x); #endif #define M_CBRT2 1.259921049894873164767210607278228350570 #define M_SQRTPI 1.772453850905516027298167483341145182798 #define M_SQRT3 1.732050807568877293527446341505872366943 /* Very useful macros */ #define min(x,y) ((x=0; i--){ b2 = b1; b1 = b0; b0 = twox*b1 - b2 + cs[i]; } return 0.5*(b0 - b2); } double bessel_I0_scaled(const double x); double bessel_I0(const double x); double bessel_K0_scaled(const double x); double bessel_K0(const double x); double bessel_K1_scaled(const double x); double bessel_K1(const double x); double expint_e1_impl(const double x, const int scale); static inline double expint_e1(const double x) { return expint_e1_impl( x, 0); } static inline double expint_e1_scaled(const double x) { return expint_e1_impl( x, 1); } static inline double expint_Ei(const double x) { return -expint_e1_impl(-x, 0); } static inline double expint_Ei_scaled(const double x) { return -expint_e1_impl(-x, 1); } /* integration */ typedef void integr_fn(FLOAT *x, int n, void *ex); FLOAT integrate(integr_fn func, void *ex, FLOAT a, FLOAT b); void rdqagse(integr_fn f, void *ex, FLOAT *a, FLOAT *b, FLOAT *epsabs, FLOAT *epsrel, int *limit, FLOAT *result, FLOAT *abserr, int *neval, int *ier, FLOAT *alist__, FLOAT *blist, FLOAT *rlist, FLOAT *elist, int *iord, int *last); typedef struct XC(functional_key_t) { char name[256]; int number; } XC(functional_key_t); #define M_C 137.0359996287515 /* speed of light */ #define RS(x) (CBRT((3.0/(4*M_PI*x)))) #define X_FACTOR_C 0.9305257363491000250020102180716672510262 /* 3/8*cur(3/pi)*4^(2/3) */ #define X_FACTOR_2D_C 1.504505556127350098528211870828726895584 /* 8/(3*sqrt(pi)) */ #define K_FACTOR_C 4.557799872345597137288163759599305358515 /* 3/10*(6*pi^2)^(2/3) */ #define X2S 0.1282782438530421943003109254455883701296 /* 1/(2*(6*pi^2)^(1/3)) */ #define X2S_2D 0.141047395886939071 /* 1/(2*(4*pi)^(1/2) */ #define FZETAFACTOR 0.519842099789746380 #define FZETA(x) ((POW(1.0 + (x), 4.0/3.0) + POW(1.0 - (x), 4.0/3.0) - 2.0)/FZETAFACTOR) #define DFZETA(x) ((CBRT(1.0 + (x)) - CBRT(1.0 - (x)))*(4.0/3.0)/FZETAFACTOR) #define D2FZETA(x) ((4.0/9.0)/FZETAFACTOR)* \ (ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -2.0/3.0) + pow(1.0 - (x), -2.0/3.0))) #define D3FZETA(x) (-(8.0/27.0)/FZETAFACTOR)* \ (ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -5.0/3.0) - pow(1.0 - (x), -5.0/3.0))) #define MIN_DENS 5.0e-13 #define MIN_GRAD 5.0e-13 #define MIN_TAU 5.0e-13 #define MIN_ZETA 5.0e-13 #include "xc.h" /* The following inlines confuse the xlc compiler */ void XC(rho2dzeta)(int nspin, const FLOAT *rho, FLOAT *d, FLOAT *zeta); void XC(fast_fzeta)(const FLOAT x, const int nspin, const int order, FLOAT * fz); void XC(mix_init)(XC(func_type) *p, int n_funcs, const int *funcs_id, const FLOAT *mix_coef); /* LDAs */ typedef struct XC(lda_work_t) { int order; /* to which order should I return the derivatives */ FLOAT rs[3], zeta; FLOAT zk; FLOAT dedrs, dedz; /* first derivatives of zk */ FLOAT d2edrs2, d2edrsz, d2edz2; /* second derivatives of zk */ FLOAT d3edrs3, d3edrs2z, d3edrsz2, d3edz3; /* third derivatives of zk */ } XC(lda_work_t); void XC(lda_fxc_fd)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *fxc); void XC(lda_kxc_fd)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *kxc); void XC(lda_x_attenuation_function)(int interaction, int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f); void XC(lda_stoll)(const XC(func_type) *pw, FLOAT dens, FLOAT zeta, int order, XC(lda_work_t) res[3]); /* direct access to the internal functions */ void XC(lda_c_hl_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_pw_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_pz_func) (const XC(func_type) *p, XC(lda_work_t) *r); void XC(lda_c_rc04_func)(const XC(func_type) *p, XC(lda_work_t) *r); /* GGAs */ void work_gga_becke_init(XC(func_type) *p); /* exchange enhancement factors: if you add one, please add it also to the gga_x_ityh.c */ void XC(gga_x_wc_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); void XC(gga_x_pbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); void XC(gga_x_pw91_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); void XC(gga_x_rpbe_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); void XC(gga_x_htbs_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); void XC(gga_x_b88_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); void XC(gga_x_g96_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); /* correlation functions */ typedef struct XC(gga_work_c_t) { int order; /* to which order should I return the derivatives */ FLOAT dens, ds[2], sigmat, sigmas[3]; FLOAT rs, zeta, xt, xs[2]; FLOAT f; FLOAT dfdrs, dfdz, dfdxt, dfdxs[2]; FLOAT d2fdrs2, d2fdrsz, d2fdrsxt, d2fdrsxs[2], d2fdz2, d2fdzxt, d2fdzxs[2], d2fdxt2, d2fdxtxs[2], d2fdxs2[3]; } XC(gga_work_c_t); void XC(gga_c_pw91_func)(const XC(func_type) *p, XC(gga_work_c_t) *r); void XC(gga_c_pbe_func) (const XC(func_type) *p, XC(gga_work_c_t) *r); /* meta GGAs */ typedef struct XC(mgga_work_x_t) { int order; /* to which order should I return the derivatives */ FLOAT rs, zeta, x, t, u; FLOAT f; /* enhancement factor */ FLOAT dfdrs, dfdx, dfdt, dfdu; /* first derivatives of f */ FLOAT d2fdrs2, d2fdx2, d2fdt2, d2fdu2; /* second derivatives of zk */ FLOAT d2fdrsx, d2fdrst, d2fdrsu, d2fdxt, d2fdxu, d2fdtu; } XC(mgga_work_x_t); typedef struct XC(mgga_work_c_t) { int order; /* to which order should I return the derivatives */ FLOAT dens, ds[2], sigmat, sigmas[3]; FLOAT rs, zeta, xt, xs[2], ts[2], us[2]; FLOAT f; FLOAT dfdrs, dfdz, dfdxt, dfdxs[2], dfdts[2], dfdus[2]; FLOAT d2fdrs2, d2fdrsz, d2fdrsxt, d2fdrsxs[2], d2fdrsts[2], d2fdrsus[2]; FLOAT d2fdz2, d2fdzxt, d2fdzxs[2], d2fdzts[2], d2fdzus[2]; FLOAT d2fdxt2, d2fdxtxs[2], d2fdxtts[2], d2fdxtus[2]; FLOAT d2fdxs2[3], d2fxsts[4], d2fxsus[4]; FLOAT d2dts2[3], d2fdtsus[4]; FLOAT d2fdus2[3]; } XC(mgga_work_c_t); void XC(pbe_c_stoll) (const XC(func_type) *pbe, int get_max, const XC(mgga_work_c_t) *in, XC(gga_work_c_t) out[3]); void XC(mgga_series_w)(int order, int n, const FLOAT *a, FLOAT t, FLOAT *fw, FLOAT *dfwdt); void XC(mgga_b97_func_g)(const FLOAT *cc, FLOAT gamma, FLOAT s, int order, FLOAT *g, FLOAT *dgds, FLOAT *d2gds2); void XC(mgga_x_gvt4_func)(int order, FLOAT x, FLOAT z, FLOAT alpha, const FLOAT *d, FLOAT *h, FLOAT *dhdx, FLOAT *dhdz); #endif libxc-2.0.2/src/lda_x_2d.c0000644000100100017530000000501612167202400012130 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_X_2D 19 /* Exchange in 2D */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { const FLOAT ax = -0.600210877438070713036799460671; /* -4/3*SQRT(2)/M_PI */ FLOAT fz, dfz, d2fz, d3fz; r->zk = ax/r->rs[1]; if(p->nspin == XC_POLARIZED){ fz = 0.5*(POW(1.0 + r->zeta, 3.0/2.0) + POW(1.0 - r->zeta, 3.0/2.0)); r->zk *= fz; } if(r->order < 1) return; r->dedrs = -ax/r->rs[2]; if(p->nspin == XC_POLARIZED){ dfz = 3.0/4.0*(SQRT(1.0 + r->zeta) - SQRT(1.0 - r->zeta)); r->dedrs *= fz; r->dedz = ax/r->rs[1]*dfz; } if(r->order < 2) return; r->d2edrs2 = 2.0*ax/(r->rs[1]*r->rs[2]); if(p->nspin == XC_POLARIZED){ d2fz = 3.0/8.0*(1.0/SQRT(1.0 + r->zeta) + 1.0/SQRT(1.0 - r->zeta)); r->d2edrs2 *= fz; r->d2edrsz = -ax/r->rs[2]* dfz; r->d2edz2 = ax/r->rs[1]*d2fz; } if(r->order < 3) return; r->d3edrs3 = -6.0*ax/(r->rs[2]*r->rs[2]); if(p->nspin == XC_POLARIZED){ d3fz = -3.0/16.0*(POW(1.0 + r->zeta, -3.0/2.0) - POW(1.0 - r->zeta, -3.0/2.0)); r->d3edrs3 *= fz; r->d3edrs2z = 2.0*ax/(r->rs[1]*r->rs[2])*dfz; r->d3edrsz2 = -ax/r->rs[2]* d2fz; r->d3edz3 = ax/r->rs[1]* d3fz; } } #define XC_DIMENSIONS 2 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_x_2d) = { XC_LDA_X_2D, XC_EXCHANGE, "Slater exchange", XC_FAMILY_LDA, "PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)\n" "F Bloch, Zeitschrift fuer Physik 57, 545 (1929)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, NULL, work_lda }; libxc-2.0.2/src/gga_x_airy.c0000644000100100017530000000716312167202377012607 00000000000000/* Copyright (C) 2008 Georg Madsen This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_AIRY 192 /* Constantin et al based on the Airy gas */ #define XC_GGA_X_LAG 193 /* Local Airy Gas */ static void gga_x_airy_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_X_AIRY: p->func = 0; break; case XC_GGA_X_LAG: p->func = 1; break; default: fprintf(stderr, "Internal error in gga_x_airy\n"); exit(1); } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static FLOAT a1 = 0.041106, a2 = 2.626712, a3 = 0.092070, a4 = 0.657946, a5 = 133.983631, a6 = 3.217063, a7 = 136.707378, a8 = 3.223476, a9 = 2.675484, a10 = 3.473804; FLOAT ss, ssa2, ssa6, ssa8, ssa10; FLOAT den1, aux1, num1, den2, num2; FLOAT dden1, daux1, dnum1, dden2, dnum2; FLOAT d2den1, d2aux1, d2num1, d2den2, d2num2; ss = X2S*x; ssa2 = POW(ss, a2); ssa6 = POW(ss, a6); ssa8 = POW(ss, a8); ssa10 = POW(ss, a10); num1 = a1*ssa2; aux1 = 1.0 + a3*ssa2; den1 = POW(aux1, a4); *f = num1/den1; if(p->func == 0){ num2 = 1.0 - a5*ssa6 + a7*ssa8; den2 = 1.0 + a9*ssa10; *f += num2/den2; } if(order < 1) return; dnum1 = a2*num1/ss; daux1 = a3*a2*ssa2/ss; dden1 = a4*daux1*den1/aux1; *dfdx = (dnum1*den1 - num1*dden1)/(den1*den1); if(p->func == 0){ dnum2 = -a5*a6*ssa6/ss + a7*a8*ssa8/ss; dden2 = a9*a10*ssa10/ss; *dfdx += (dnum2*den2 - num2*dden2)/(den2*den2); } *dfdx *= X2S; if(order < 2) return; d2num1 = (a2 - 1.0)*dnum1/ss; d2aux1 = (a2 - 1.0)*daux1/ss; d2den1 = a4*d2aux1*den1/aux1 + (a4 - 1.0)*daux1*dden1/aux1; *d2fdx2 = (2.0*num1*dden1*dden1 - 2.0*den1*dden1*dnum1 - den1*num1*d2den1 + den1*den1*d2num1)/(den1*den1*den1); if(p->func == 0){ d2num2 = -a5*a6*(a6 - 1.0)*ssa6/(ss*ss) + a7*a8*(a8 - 1.0)*ssa8/(ss*ss); d2den2 = (a10 - 1.0)*dden2/ss; *d2fdx2 += (2.0*num2*dden2*dden2 - 2.0*den2*dden2*dnum2 - den2*num2*d2den2 + den2*den2*d2num2)/(den2*den2*den2); } *d2fdx2 *= X2S*X2S; } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_airy) = { XC_GGA_X_AIRY, XC_EXCHANGE, "Constantin et al based on the Airy gas", XC_FAMILY_GGA, "LA Constantin, A Ruzsinszky, and JP Perdew, Phys. Rev. B 80, 035125 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_airy_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_lag) = { XC_GGA_X_LAG, XC_EXCHANGE, "Local Airy Gas", XC_FAMILY_GGA, "L Vitos, B Johansson, J Kollar, and HL Skriver, Phys. Rev. B 62, 10046-10050 (2000)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_airy_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/work_mgga_c.c0000644000100100017530000001413112167202400012731 00000000000000/* Copyright (C) 2006-2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ static void work_mgga_c(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga_work_c_t) r; FLOAT min_grad2 = p->info->min_grad*p->info->min_grad; int ip; r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(r.order < 0) return; for(ip = 0; ip < np; ip++){ FLOAT rho13[3], drs, dxt; FLOAT ndzdn[2], dxsdn[2]; FLOAT dxtds, dxsds[2]; FLOAT dusdn[2], dusdlapl[2], dtsdn[2], dtsdtau[2]; XC(rho2dzeta)(p->nspin, rho, &(r.dens), &(r.zeta)); if(r.dens < p->info->min_dens) goto end_ip_loop; r.rs = RS(r.dens); rho13[2] = CBRT(r.dens); if(p->nspin == XC_UNPOLARIZED){ r.ds[0] = r.dens/2.0; r.ds[1] = r.ds[0]; rho13[0] = rho13[2]/M_CBRT2; rho13[1] = rho13[0]; /* we already know that dens > min_dens */ r.sigmat = max(min_grad2, sigma[0]); r.xt = SQRT(r.sigmat)/(r.dens*rho13[2]); r.sigmas[0] = r.sigmat/4.0; r.sigmas[1] = r.sigmas[0]; r.sigmas[2] = r.sigmas[0]; r.xs[0] = M_CBRT2*r.xt; r.xs[1] = r.xs[0]; r.us[0] = lapl[0]/(2.0*r.ds[0]*rho13[0]*rho13[0]); /* lapl/rho^(5/3) */ r.us[1] = r.us[0]; r.ts[0] = tau[0]/(2.0*r.ds[0]*rho13[0]*rho13[0]); /* tau/rho^(5/3) */ r.ts[1] = r.ts[0]; }else{ r.ds[0] = max(p->info->min_dens, rho[0]); r.ds[1] = max(p->info->min_dens, rho[1]); rho13[0] = CBRT(r.ds[0]); rho13[1] = CBRT(r.ds[1]); r.sigmat = max(min_grad2, sigma[0] + 2.0*sigma[1] + sigma[2]); r.xt = SQRT(r.sigmat)/(r.dens*rho13[2]); r.sigmas[0] = max(min_grad2, sigma[0]); r.sigmas[1] = max(min_grad2, sigma[1]); r.sigmas[2] = max(min_grad2, sigma[2]); r.xs[0] = SQRT(r.sigmas[0])/(r.ds[0]*rho13[0]); r.xs[1] = SQRT(r.sigmas[2])/(r.ds[1]*rho13[1]); r.us[0] = lapl[0]/(r.ds[0]*rho13[0]*rho13[0]); r.us[1] = lapl[1]/(r.ds[1]*rho13[1]*rho13[1]); r.ts[0] = tau[0]/(r.ds[0]*rho13[0]*rho13[0]); r.ts[1] = tau[1]/(r.ds[1]*rho13[1]*rho13[1]); } func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk = r.f; if(r.order < 1) goto end_ip_loop; /* setup auxiliary variables */ drs = -r.rs/(3.0*r.dens); dxt = -4.0*r.xt/(3.0*r.dens); dxtds = r.xt/(2.0*r.sigmat); if(p->nspin == XC_POLARIZED){ ndzdn[1] = -(r.zeta + 1.0); ndzdn[0] = -(r.zeta - 1.0); dxsdn[1] = -4.0*r.xs[1]/(3.0*r.ds[1]); dxsdn[0] = -4.0*r.xs[0]/(3.0*r.ds[0]); dxsds[1] = r.xs[1]/(2.0*r.sigmas[2]); dxsds[0] = r.xs[0]/(2.0*r.sigmas[0]); dusdn[1] = -5.0*r.us[1]/(3.0*r.ds[1]); dusdn[0] = -5.0*r.us[0]/(3.0*r.ds[0]); dusdlapl[1] = 1.0/(r.ds[1]*rho13[1]*rho13[1]); dusdlapl[0] = 1.0/(r.ds[0]*rho13[0]*rho13[0]); dtsdn[1] = -5.0*r.ts[1]/(3.0*r.ds[1]); dtsdn[0] = -5.0*r.ts[0]/(3.0*r.ds[0]); dtsdtau[1] = dusdlapl[1]; dtsdtau[0] = dusdlapl[0]; }else{ dxsdn[0] = M_CBRT2*dxt; dxsds[0] = M_CBRT2*dxtds; dusdn[0] = -5.0*r.us[0]/(6.0*r.ds[0]); dusdlapl[0] = 1.0/(2.0*r.ds[0]*rho13[0]*rho13[0]); dtsdn[0] = -5.0*r.ts[0]/(6.0*r.ds[0]); dtsdtau[0] = dusdlapl[0]; } if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[0] = r.f + r.dens*(r.dfdrs*drs + r.dfdxt*dxt); vsigma[0] = r.dens*r.dfdxt*dxtds; if(p->nspin == XC_POLARIZED){ vrho[1] = vrho[0] + r.dfdz*ndzdn[1] + r.dens*(r.dfdxs[1]*dxsdn[1] + r.dfdus[1]*dusdn[1] + r.dfdts[1]*dtsdn[1]); vrho[0] = vrho[0] + r.dfdz*ndzdn[0] + r.dens*(r.dfdxs[0]*dxsdn[0] + r.dfdus[0]*dusdn[0] + r.dfdts[0]*dtsdn[0]); vsigma[2] = vsigma[0] + r.dens*r.dfdxs[1]*dxsds[1]; vsigma[1] = 2.0*vsigma[0]; vsigma[0] = vsigma[0] + r.dens*r.dfdxs[0]*dxsds[0]; vlapl[1] = r.dens*r.dfdus[1]*dusdlapl[1]; vlapl[0] = r.dens*r.dfdus[0]*dusdlapl[0]; vtau[1] = r.dens*r.dfdts[1]*dtsdtau[1]; vtau[0] = r.dens*r.dfdts[0]*dtsdtau[0]; }else{ /* factor of 2 comes from sum over sigma */ vrho[0] += 2.0*r.dens*(r.dfdxs[0]*dxsdn[0] + r.dfdus[0]*dusdn[0] + r.dfdts[0]*dtsdn[0]); vsigma[0] += 2.0*r.dens*r.dfdxs[0]*dxsds[0]; vlapl[0] = 2.0*r.dens*r.dfdus[0]*dusdlapl[0]; vtau[0] = 2.0*r.dens*r.dfdts[0]*dtsdtau[0]; } } if(r.order < 2) goto end_ip_loop; end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; tau += p->n_tau; lapl += p->n_lapl; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; vtau += p->n_vtau; vlapl += p->n_vlapl; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2sigma2 += p->n_v2sigma2; v2tau2 += p->n_v2tau2; v2lapl2 += p->n_v2lapl2; v2rhosigma += p->n_v2rhosigma; v2rhotau += p->n_v2rhotau; v2rholapl += p->n_v2rholapl; v2sigmatau += p->n_v2sigmatau; v2sigmalapl += p->n_v2sigmalapl; v2lapltau += p->n_v2lapltau; } } } libxc-2.0.2/src/mgga_c_vsxc.c0000644000100100017530000002750312167202400012741 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_VSXC 232 /* VSxc from Van Voorhis and Scuseria (correlation part) */ #define XC_MGGA_C_M05 237 /* M05 functional of Minnesota */ #define XC_MGGA_C_M05_2X 238 /* M05-2X functional of Minnesota */ #define XC_MGGA_C_M06_L 233 /* M06-Local functional of Minnesota */ #define XC_MGGA_C_M06_HF 234 /* M06-HF functional of Minnesota */ #define XC_MGGA_C_M06 235 /* M06 functional of Minnesota */ #define XC_MGGA_C_M06_2X 236 /* M06-2X functional of Minnesota */ static const FLOAT vsxc_dab[6] = { 7.035010e-01, 7.694574e-03, 5.152765e-02, 3.394308e-05, -1.269420e-03, 1.296118e-03}; static const FLOAT vsxc_dss[6] = { 3.270912e-01, -3.228915e-02, -2.942406e-02, 2.134222e-03, -5.451559e-03, 1.577575e-02}; static const FLOAT m05_cab[5] = { 1.00000e0, 3.78569e0, -14.15261e0, -7.46589e0, 17.94491e0}; static const FLOAT m05_css[5] = { 1.00000e0, 3.77344e0, -26.04463e0, 30.69913e0, -9.22695e0}; static const FLOAT m052x_cab[5] = { 1.00000e0, 1.09297e0, -3.79171e0, 2.82810e0, -10.58909e0}; static const FLOAT m052x_css[5] = { 1.00000e0, -3.05430e0, 7.61854e0, 1.47665e0, -11.92365e0}; static const FLOAT m06l_cab[5] = { 6.042374e-01, 1.776783e+02, -2.513252e+02, 7.635173e+01, -1.255699e+01}; static const FLOAT m06l_css[5] = { 5.349466e-01, 5.396620e-01, -3.161217e+01, 5.149592e+01, -2.919613e+01}; static const FLOAT m06l_dab[6] = { 3.957626e-01, -5.614546e-01, 1.403963e-02, 9.831442e-04, -3.577176e-03, 0.000000e+00}; static const FLOAT m06l_dss[6] = { 4.650534e-01, 1.617589e-01, 1.833657e-01, 4.692100e-04, -4.990573e-03, 0.000000e+00}; static const FLOAT m06hf_cab[5] = { 1.674634e+00, 5.732017e+01, 5.955416e+01, -2.311007e+02, 1.255199e+02}; static const FLOAT m06hf_css[5] = { 1.023254e-01, -2.453783e+00, 2.913180e+01, -3.494358e+01, 2.315955e+01}; static const FLOAT m06hf_dab[6] = {-6.746338e-01, -1.534002e-01, -9.021521e-02, -1.292037e-03, -2.352983e-04, 0.000000e+00}; static const FLOAT m06hf_dss[6] = { 8.976746e-01, -2.345830e-01, 2.368173e-01, -9.913890e-04, -1.146165e-02, 0.000000e+00}; static const FLOAT m06_cab[5] = { 3.741539e+00, 2.187098e+02, -4.531252e+02, 2.936479e+02, -6.287470e+01}; static const FLOAT m06_css[5] = { 5.094055e-01, -1.491085e+00, 1.723922e+01, -3.859018e+01, 2.845044e+01}; static const FLOAT m06_dab[6] = {-2.741539e+00, -6.720113e-01, -7.932688e-02, 1.918681e-03, -2.032902e-03, 0.000000e+00}; static const FLOAT m06_dss[6] = { 4.905945e-01, -1.437348e-01, 2.357824e-01, 1.871015e-03, -3.788963e-03, 0.000000e+00}; static const FLOAT m062x_cab[5] = { 8.833596e-01, 3.357972e+01, -7.043548e+01, 4.978271e+01, -1.852891e+01}; static const FLOAT m062x_css[5] = { 3.097855e-01, -5.528642e+00, 1.347420e+01, -3.213623e+01, 2.846742e+01}; static const FLOAT m062x_dab[6] = { 1.166404e-01, -9.120847e-02, -6.726189e-02, 6.720580e-05, 8.448011e-04, 0.000000e+00}; static const FLOAT m062x_dss[6] = { 6.902145e-01, 9.847204e-02, 2.214797e-01, -1.968264e-03, -6.775479e-03, 0.000000e+00}; typedef struct{ const FLOAT *cab, *css, *dab, *dss; FLOAT alpha_ab, alpha_ss, gamma_ab, gamma_ss; } mgga_c_m06l_params; static void mgga_c_vsxc_init(XC(func_type) *p) { assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, XC_POLARIZED); mgga_c_m06l_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_c_m06l_params)); params = (mgga_c_m06l_params *)p->params; switch(p->info->number){ case XC_MGGA_C_VSXC: params->cab = params->css = NULL; params->alpha_ab = 0.00304966; params->dab = vsxc_dab; params->alpha_ss = 0.00515088; params->dss = vsxc_dss; break; case XC_MGGA_C_M05: params->gamma_ab = 0.0031; params->cab = m05_cab; params->gamma_ss = 0.06; params->css = m05_css; params->dab = params->dss = NULL; break; case XC_MGGA_C_M05_2X: params->gamma_ab = 0.0031; params->cab = m052x_cab; params->gamma_ss = 0.06; params->css = m052x_css; params->dab = params->dss = NULL; break; case XC_MGGA_C_M06_L: params->gamma_ab = 0.0031; params->cab = m06l_cab; params->gamma_ss = 0.06; params->css = m06l_css; params->alpha_ab = 0.00304966; params->dab = m06l_dab; params->alpha_ss = 0.00515088; params->dss = m06l_dss; break; case XC_MGGA_C_M06_HF: params->gamma_ab = 0.0031; params->cab = m06hf_cab; params->gamma_ss = 0.06; params->css = m06hf_css; params->alpha_ab = 0.00304966; params->dab = m06hf_dab; params->alpha_ss = 0.00515088; params->dss = m06hf_dss; break; case XC_MGGA_C_M06: params->gamma_ab = 0.0031; params->cab = m06_cab; params->gamma_ss = 0.06; params->css = m06_css; params->alpha_ab = 0.00304966; params->dab = m06_dab; params->alpha_ss = 0.00515088; params->dss = m06_dss; break; case XC_MGGA_C_M06_2X: params->gamma_ab = 0.0031; params->cab = m062x_cab; params->gamma_ss = 0.06; params->css = m062x_css; params->alpha_ab = 0.00304966; params->dab = m062x_dab; params->alpha_ss = 0.00515088; params->dss = m062x_dss; break; default: fprintf(stderr, "Internal error in mgga_c_m06l\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static const FLOAT tmin = 0.5e-10; static const FLOAT sign[2] = {1.0, -1.0}; mgga_c_m06l_params *params; XC(lda_work_t) LDA[3]; FLOAT opz, dd, g, dgdx, d2gdx2, h, dhdx, dhdt, aux, x_tot, dx_totdxs[2], ddddxs, ddddts; int is; assert(pt!=NULL && pt->params != NULL); params = (mgga_c_m06l_params *)pt->params; /* first we get the parallel and perpendicular LDAS */ XC(lda_stoll) (pt->func_aux[0], r->dens, r->zeta, r->order, LDA); /* initialize to zero */ r->f = 0.0; if(r->order >= 1){ r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = r->dfdxt = 0.0; r->dfdus[0] = r->dfdus[1] = r->dfdts[0] = r->dfdts[1] = 0.0; } if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = r->d2fdxtxs[1] = r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } /* now we calculate the g functions for exchange and parallel correlation */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(r->dens*opz < 2.0*pt->info->min_dens) continue; if(params->dss == NULL){ h = dhdx = dhdt = 0.0; }else{ XC(mgga_x_gvt4_func)(r->order, r->xs[is], 2.0*(r->ts[is] - K_FACTOR_C), params->alpha_ss, params->dss, &h, &dhdx, &dhdt); } if(params->css == NULL){ g = dgdx = 0.0; }else{ XC(mgga_b97_func_g)(params->css, params->gamma_ss, r->xs[is], r->order, &g, &dgdx, &d2gdx2); } dd = (r->ts[is] > tmin) ? 1.0 - r->xs[is]*r->xs[is]/(8.0*r->ts[is]) : 0.0; r->f += LDA[is].zk*dd*(g + h); if(r->order < 1) continue; if(r->ts[is] > tmin){ ddddxs = -2.0*r->xs[is]/(8.0*r->ts[is]); ddddts = r->xs[is]*r->xs[is]/(8.0*r->ts[is]*r->ts[is]); }else ddddxs = ddddts = 0.0; r->dfdrs += LDA[is].dedrs*dd*(g + h); r->dfdz += LDA[is].dedz *dd*(g + h); r->dfdxs[is] += LDA[is].zk*(ddddxs*(g + h) + dd*(dgdx + dhdx)); r->dfdts[is] += LDA[is].zk*(ddddts*(g + h) + 2.0*dd*dhdt); } /* and now we add the opposite-spin contribution */ aux = r->xs[0]*r->xs[0] + r->xs[1]*r->xs[1]; x_tot = SQRT(aux); if(params->dab == NULL){ h = dhdx = dhdt = 0.0; }else{ XC(mgga_x_gvt4_func)(r->order, x_tot, 2.0*(r->ts[0] + r->ts[1] - 2.0*K_FACTOR_C), params->alpha_ab, params->dab, &h, &dhdx, &dhdt); } if(params->cab == NULL){ g = dgdx = 0.0; }else{ XC(mgga_b97_func_g)(params->cab, params->gamma_ab, x_tot, r->order, &g, &dgdx, &d2gdx2); } r->f += LDA[2].zk*(g + h); if(r->order < 1) return; dx_totdxs[0] = r->xs[0]/x_tot; dx_totdxs[1] = r->xs[1]/x_tot; r->dfdrs += LDA[2].dedrs*(g + h); r->dfdz += LDA[2].dedz *(g + h); r->dfdxs[0] += LDA[2].zk*(dgdx + dhdx)*dx_totdxs[0]; r->dfdxs[1] += LDA[2].zk*(dgdx + dhdx)*dx_totdxs[1]; r->dfdts[0] += LDA[2].zk*dhdt*2.0; r->dfdts[1] += LDA[2].zk*dhdt*2.0; } #include "work_mgga_c.c" XC(func_info_type) XC(func_info_mgga_c_m05) = { XC_MGGA_C_M05, XC_CORRELATION, "M05 functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao, NE Schultz, and DG Truhlar, J. Chem. Phys. 123, 161103 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_c_vsxc_init, NULL, NULL, NULL, work_mgga_c, }; XC(func_info_type) XC(func_info_mgga_c_m05_2x) = { XC_MGGA_C_M05_2X, XC_CORRELATION, "M05-2X functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao, NE Schultz, and DG Truhlar, J. Chem. Theory Comput. 2, 364 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_c_vsxc_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_vsxc) = { XC_MGGA_C_VSXC, XC_CORRELATION, "VSXC (correlation part)", XC_FAMILY_MGGA, "T Van Voorhis and GE Scuseria, JCP 109, 400 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06_l) = { XC_MGGA_C_M06_L, XC_CORRELATION, "M06-Local functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, JCP 125, 194101 (2006)\n" "Y Zhao and DG Truhlar, Theor. Chem. Account 120, 215 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06_hf) = { XC_MGGA_C_M06_HF, XC_CORRELATION, "M06-HF functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 110, 13126 (2006)\n", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06) = { XC_MGGA_C_M06, XC_CORRELATION, "M06 functional of Minnesota", XC_FAMILY_MGGA, "Theor. Chem. Acc. 120, 215 (2008)\n", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; const XC(func_info_type) XC(func_info_mgga_c_m06_2x) = { XC_MGGA_C_M06_2X, XC_CORRELATION, "M06-2X functional of Minnesota", XC_FAMILY_MGGA, "Theor. Chem. Acc. 120, 215 (2008)\n", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_c_vsxc_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_c, }; libxc-2.0.2/src/expint_e1.c0000644000100100017530000001421612167202377012367 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /* expint_E1 calculates the exponential integral, E1(X), for positive argument X and the Cauchy principal value for negative X. If principal values are used everywhere, then, for all X, E1(X) = -Ei(-X) or Ei(X) = -E1(-X). Based on the SLATEC routine by W. Fullerton and on the GSL. */ static double AE11_data[39] = { 0.121503239716065790, -0.065088778513550150, 0.004897651357459670, -0.000649237843027216, 0.000093840434587471, 0.000000420236380882, -0.000008113374735904, 0.000002804247688663, 0.000000056487164441, -0.000000344809174450, 0.000000058209273578, 0.000000038711426349, -0.000000012453235014, -0.000000005118504888, 0.000000002148771527, 0.000000000868459898, -0.000000000343650105, -0.000000000179796603, 0.000000000047442060, 0.000000000040423282, -0.000000000003543928, -0.000000000008853444, -0.000000000000960151, 0.000000000001692921, 0.000000000000607990, -0.000000000000224338, -0.000000000000200327, -0.000000000000006246, 0.000000000000045571, 0.000000000000016383, -0.000000000000005561, -0.000000000000006074, -0.000000000000000862, 0.000000000000001223, 0.000000000000000716, -0.000000000000000024, -0.000000000000000201, -0.000000000000000082, 0.000000000000000017 }; static double AE12_data[25] = { 0.582417495134726740, -0.158348850905782750, -0.006764275590323141, 0.005125843950185725, 0.000435232492169391, -0.000143613366305483, -0.000041801320556301, -0.000002713395758640, 0.000001151381913647, 0.000000420650022012, 0.000000066581901391, 0.000000000662143777, -0.000000002844104870, -0.000000000940724197, -0.000000000177476602, -0.000000000015830222, 0.000000000002905732, 0.000000000001769356, 0.000000000000492735, 0.000000000000093709, 0.000000000000010707, -0.000000000000000537, -0.000000000000000716, -0.000000000000000244, -0.000000000000000058 }; static double E11_data[19] = { -16.11346165557149402600, 7.79407277874268027690, -1.95540581886314195070, 0.37337293866277945612, -0.05692503191092901938, 0.00721107776966009185, -0.00078104901449841593, 0.00007388093356262168, -0.00000620286187580820, 0.00000046816002303176, -0.00000003209288853329, 0.00000000201519974874, -0.00000000011673686816, 0.00000000000627627066, -0.00000000000031481541, 0.00000000000001479904, -0.00000000000000065457, 0.00000000000000002733, -0.00000000000000000108 }; static double E12_data[16] = { -0.03739021479220279500, 0.04272398606220957700, -0.13031820798497005440, 0.01441912402469889073, -0.00134617078051068022, 0.00010731029253063780, -0.00000742999951611943, 0.00000045377325690753, -0.00000002476417211390, 0.00000000122076581374, -0.00000000005485141480, 0.00000000000226362142, -0.00000000000008635897, 0.00000000000000306291, -0.00000000000000010148, 0.00000000000000000315 }; static double AE13_data[25] = { -0.605773246640603460, -0.112535243483660900, 0.013432266247902779, -0.001926845187381145, 0.000309118337720603, -0.000053564132129618, 0.000009827812880247, -0.000001885368984916, 0.000000374943193568, -0.000000076823455870, 0.000000016143270567, -0.000000003466802211, 0.000000000758754209, -0.000000000168864333, 0.000000000038145706, -0.000000000008733026, 0.000000000002023672, -0.000000000000474132, 0.000000000000112211, -0.000000000000026804, 0.000000000000006457, -0.000000000000001568, 0.000000000000000383, -0.000000000000000094, 0.000000000000000023 }; static double AE14_data[26] = { -0.18929180007530170, -0.08648117855259871, 0.00722410154374659, -0.00080975594575573, 0.00010999134432661, -0.00001717332998937, 0.00000298562751447, -0.00000056596491457, 0.00000011526808397, -0.00000002495030440, 0.00000000569232420, -0.00000000135995766, 0.00000000033846628, -0.00000000008737853, 0.00000000002331588, -0.00000000000641148, 0.00000000000181224, -0.00000000000052538, 0.00000000000015592, -0.00000000000004729, 0.00000000000001463, -0.00000000000000461, 0.00000000000000148, -0.00000000000000048, 0.00000000000000016, -0.00000000000000005 }; /* implementation for E1, allowing for scaling by exp(x) */ double expint_e1_impl(const double x, const int scale){ const double xmaxt = -GSL_LOG_DBL_MIN; /* XMAXT = -LOG (R1MACH(1)) */ const double xmax = xmaxt - log(xmaxt); /* XMAX = XMAXT - LOG(XMAXT) */ double e1 = 0.0; if(x <= -10.0){ const double s = 1.0/x * ( scale ? 1.0 : exp(-x) ); e1 = s * (1.0 + cheb_eval (20.0/x + 1.0, AE11_data, 39)); }else if(x <= -4.0){ const double s = 1.0/x * ( scale ? 1.0 : exp(-x) ); e1 = s * (1.0 + cheb_eval((40./x + 7.0)/3.0, AE12_data, 25)); }else if(x <= -1.0){ const double scale_factor = ( scale ? exp(x) : 1.0 ); e1 = scale_factor * (-log(fabs(x)) + cheb_eval((2.0*x + 5.0)/3.0, E11_data, 19)); }else if(x == 0.0) fprintf(stderr, "Argument can not be 0.0 in expint_e1\n"); else if(x <= 1.0){ const double scale_factor = ( scale ? exp(x) : 1.0 ); e1 = scale_factor*(-log(fabs(x)) - 0.6875 + x + cheb_eval(x, E12_data, 16)); }else if(x <= 4.0){ const double s = 1.0/x * ( scale ? 1.0 : exp(-x) ); e1 = s * (1.0 + cheb_eval((8.0/x - 5.0)/3.0, AE13_data, 25)); }else if(x <= xmax || scale){ const double s = 1.0/x * ( scale ? 1.0 : exp(-x) ); e1 = s * (1.0 + cheb_eval(8.0/x - 1.0, AE14_data, 26)); }else fprintf(stderr, "Argument is larger than xmax in expint_e1\n"); return e1; } libxc-2.0.2/src/gga_x_hjs.c0000644000100100017530000002274412167202377012431 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_HJS_PBE 525 /* HJS screened exchange PBE version */ #define XC_GGA_X_HJS_PBE_SOL 526 /* HJS screened exchange PBE_SOL version */ #define XC_GGA_X_HJS_B88 527 /* HJS screened exchange B88 version */ #define XC_GGA_X_HJS_B97X 528 /* HJS screened exchange B97x version */ typedef struct{ FLOAT omega; const FLOAT *a, *b; /* pointers to the a and b parameters */ } gga_x_hjs_params; static const FLOAT a_PBE[] = {0.0159941, 0.0852995, -0.160368, 0.152645, -0.0971263, 0.0422061}; static const FLOAT b_PBE[] = {5.33319, -12.4780, 11.0988, -5.11013, 1.71468, -0.610380, 0.307555, -0.0770547, 0.0334840}; static const FLOAT a_PBE_sol[] = {0.0047333, 0.0403304, -0.0574615, 0.0435395, -0.0216251, 0.0063721}; static const FLOAT b_PBE_sol[] = {8.52056, -13.9885, 9.28583, -3.27287, 0.843499, -0.235543, 0.0847074, -0.0171561, 0.0050552}; static const FLOAT a_B88[] = {0.00968615, -0.0242498, 0.0259009, -0.0136606, 0.00309606, -7.32583e-5}; static const FLOAT b_B88[] = {-2.50356, 2.79656, -1.79401, 0.714888, -0.165924, 0.0118379, 0.0037806, -1.57905e-4, 1.45323e-6}; static const FLOAT a_B97x[] = {0.0027355, 0.0432970, -0.0669379, 0.0699060, -0.0474635, 0.0153092}; static const FLOAT b_B97x[] = {15.8279, -26.8145, 17.8127, -5.98246, 1.25408, -0.270783, 0.0919536, -0.0140960, 0.0045466}; static void gga_x_hjs_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_hjs_params)); XC(gga_x_hjs_set_params)(p, 0.0); switch(p->info->number){ case XC_GGA_X_HJS_PBE: ((gga_x_hjs_params *)(p->params))->a = a_PBE; ((gga_x_hjs_params *)(p->params))->b = b_PBE; break; case XC_GGA_X_HJS_PBE_SOL: ((gga_x_hjs_params *)(p->params))->a = a_PBE_sol; ((gga_x_hjs_params *)(p->params))->b = b_PBE_sol; break; case XC_GGA_X_HJS_B88: ((gga_x_hjs_params *)(p->params))->a = a_B88; ((gga_x_hjs_params *)(p->params))->b = b_B88; break; case XC_GGA_X_HJS_B97X: ((gga_x_hjs_params *)(p->params))->a = a_B97x; ((gga_x_hjs_params *)(p->params))->b = b_B97x; break; default: fprintf(stderr, "Internal error in gga_x_hjs_init\n"); exit(1); } } void XC(gga_x_hjs_set_params)(XC(func_type) *p, FLOAT omega) { gga_x_hjs_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_hjs_params *) (p->params); params->omega = omega; } #define HEADER 3 /* This implementation follows the one from nwchem */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { static const FLOAT AA=0.757211, BB=-0.106364, CC=-0.118649, DD=0.609650; FLOAT omega, kF, ss, ss2; FLOAT H, F, EG; FLOAT nu, zeta, eta, lambda, lambda2, lambda3, lambda4, chi, chi2, chi3, chi4, chi5; FLOAT sqzpn2, sqepn2, sqlpn2; FLOAT term1, term2, term3, term4, term5, term6; FLOAT dnudrho, dssdx, dHds, dFds, dEGds; FLOAT dzeta, dchids, dchidnu; assert(p->params != NULL); omega = ((gga_x_hjs_params *)(p->params))->omega; kF = POW(3.0*M_PI*M_PI*ds, 1.0/3.0); nu = omega/kF; /* Rescaling the s values to ensure the Lieb-Oxford bound for s>8.3 */ ss = X2S*x; ss2 = ss*ss; if(order >= 1){ dnudrho = -nu/(3.0*ds); dssdx = X2S; } /* first let us calculate H(s) */ { const FLOAT *a, *b; FLOAT Hnum, Hden, dHnum, dHden; a = ((gga_x_hjs_params *)(p->params))->a; b = ((gga_x_hjs_params *)(p->params))->b; Hnum = ss2*(a[0] + ss*(a[1] + ss*(a[2] + ss*(a[3] + ss*(a[4] + ss*a[5]))))); Hden = 1.0 + ss*(b[0] + ss*(b[1] + ss*(b[2] + ss*(b[3] + ss*(b[4] + ss*(b[5] + ss*(b[6] + ss*(b[7] + ss*b[8])))))))); H = Hnum/Hden; if(order >= 1){ dHnum = ss*(2.0*a[0] + ss*(3.0*a[1] + ss*(4.0*a[2] + ss*(5.0*a[3] + ss*(6.0*a[4] + ss*7.0*a[5]))))); dHden = b[0] + ss*(2.0*b[1] + ss*(3.0*b[2] + ss*(4.0*b[3] + ss*(5.0*b[4] + ss*(6.0*b[5] + ss*(7.0*b[6] + ss*(8.0*b[7] + ss*9.0*b[8]))))))); dHds = (Hden*dHnum - Hnum*dHden)/(Hden*Hden); } } /* auxiliary variables */ { FLOAT aux, saux; zeta = ss2*H; eta = AA + zeta; lambda = DD + zeta; aux = lambda + nu*nu; saux = sqrt(aux); chi = nu/saux; lambda2 = lambda*lambda; lambda3 = lambda*lambda2; lambda4 = lambda*lambda3; chi2 = chi*chi; chi3 = chi*chi2; chi4 = chi*chi3; chi5 = chi*chi4; if(order >= 1){ dzeta = 2*ss*H + ss2*dHds; /* deta = dlambda = dzeta */ dchids = -nu*dzeta/(2.0*aux*saux); dchidnu = lambda/(aux*saux); } } /* now we calculate F(s) */ { FLOAT aux = 1.0 + 0.25*ss2; F = 1.0 - ss2/(27.0*CC*aux) - zeta/(2.0*CC); if(order >= 1){ dFds = -2.0*ss/(27.0*CC*aux*aux) - dzeta/(2.0*CC); } } /* and now G(s) */ { FLOAT sqrtl = sqrt(lambda), sqrtz = sqrt(zeta), sqrte = sqrt(eta); EG = -(2.0/5.0)*CC*F*lambda - (4.0/15.0)*BB*lambda2 - (6.0/5.0)*AA*lambda3 - lambda3*sqrtl*((4.0/5.0)*M_SQRTPI + (12.0/5.0)*(sqrtz - sqrte)); if(order >= 1){ dEGds = -(2.0/5.0)*CC*(dFds*lambda + F*dzeta) - (8.0/15.0)*BB*lambda*dzeta - (18.0/5.0)*AA*lambda2*dzeta - (14.0/5.0)*M_SQRTPI*lambda2*sqrtl*dzeta - (42.0/5.0)*lambda2*sqrtl*dzeta*((sqrtz - sqrte) + (1.0/7.0)*lambda*(1.0/sqrtz - 1.0/sqrte)); } } sqzpn2 = sqrt(zeta + nu*nu); sqepn2 = sqrt(eta + nu*nu); sqlpn2 = sqrt(lambda + nu*nu); term1 = -(4.0/9.0)*BB*(1.0 - chi)/lambda; term2 = -(2.0/9.0)*CC*F*(2.0 - 3.0*chi + chi3)/lambda2; term3 = -(1.0/9.0)*EG*(8.0 - 15.0*chi + 10.0*chi3 - 3.0*chi5)/lambda3; term4 = 2.0*nu*(sqzpn2 - sqepn2); term5 = 2.0*zeta*LOG((nu + sqzpn2)/(nu + sqlpn2)); term6 = -2.0*eta*LOG((nu + sqepn2)/(nu + sqlpn2)); *f = AA + term1 + term2 + term3 + term4 + term5 + term6; if(order >= 1){ FLOAT dterm1ds, dterm2ds, dterm3ds, dterm4ds, dterm5ds, dterm6ds; FLOAT dterm1dnu, dterm2dnu, dterm3dnu, dterm4dnu, dterm5dnu, dterm6dnu; dterm1ds = (4.0/9.0)*BB*(lambda*dchids + (1.0 - chi)*dzeta)/lambda2; dterm2ds =-(2.0/9.0)*CC* (chi - 1.0)*(-dFds*(2.0 - chi - chi2)*lambda + F*(3.0*(1.0 + chi)*lambda*dchids + 2.0*(2.0 - chi - chi2)*dzeta))/lambda3; dterm3ds = -(1.0/9.0)*(chi - 1.0)*(chi - 1.0)* ((8.0 + chi - 6.0*chi2 - 3.0*chi3)*lambda*dEGds + 3.0*EG*(-5.0*(1.0 + chi)*(1.0 + chi)*lambda*dchids + (chi - 1.0)*(8.0 + 9.0*chi + 3.0*chi2)*dzeta))/lambda4; dterm4ds = nu*dzeta*(1.0/sqzpn2 - 1.0/sqepn2); dterm5ds = dzeta*(-(zeta/lambda)*(1.0 - nu/sqlpn2) + 1.0 + 2.0*LOG((nu + sqzpn2)/(nu + sqlpn2)) - nu/sqzpn2); dterm6ds =-dzeta*(-( eta/lambda)*(1.0 - nu/sqlpn2) + 1.0 + 2.0*LOG((nu + sqepn2)/(nu + sqlpn2)) - nu/sqepn2); *dfdx = dterm1ds + dterm2ds + dterm3ds + dterm4ds + dterm5ds + dterm6ds; dterm1dnu = (4.0/9.0)*BB*dchidnu/lambda; dterm2dnu = (2.0/3.0)*CC*F*(1.0 - chi2)*dchidnu/lambda2; dterm3dnu = (5.0/3.0)*EG*(1.0 - 2.0*chi2 + chi4)*dchidnu/lambda3; dterm4dnu = 2.0*(sqzpn2 - sqepn2 + nu*nu*(1.0/sqzpn2 - 1.0/sqepn2)); dterm5dnu = 2.0*zeta*(1.0/sqzpn2 - 1.0/sqlpn2); dterm6dnu =-2.0*eta*(1.0/sqepn2 - 1.0/sqlpn2); *lvrho = dterm1dnu + dterm2dnu + dterm3dnu + dterm4dnu + dterm5dnu + dterm6dnu; /* scale and convert to the right variables */ *dfdx *= dssdx; *lvrho *= dnudrho; } } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_hjs_pbe) = { XC_GGA_X_HJS_PBE, XC_EXCHANGE, "HJS screened exchange PBE version", XC_FAMILY_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_hjs_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_hjs_pbe_sol) = { XC_GGA_X_HJS_PBE_SOL, XC_EXCHANGE, "HJS screened exchange PBE_SOL version", XC_FAMILY_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_hjs_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_hjs_b88) = { XC_GGA_X_HJS_B88, XC_EXCHANGE, "HJS screened exchange B88 version", XC_FAMILY_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-6, 1e-11, 0.0, 0.0, /* densities smaller than 1.1e-7 yield NaNs */ gga_x_hjs_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_hjs_b97x) = { XC_GGA_X_HJS_B97X, XC_EXCHANGE, "HJS screened exchange B97x version", XC_FAMILY_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_hjs_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_dk87.c0000644000100100017530000000517512167202377012421 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_DK87_R1 111 /* dePristo & Kress 87 (version R1) */ #define XC_GGA_X_DK87_R2 112 /* dePristo & Kress 87 (version R2) */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT a1[2] = {0.861504, 0.861213}, b1[2] = {0.044286, 0.042076}, alpha[2] = {1.0, 0.98}; static const FLOAT betag = 0.00132326681668994855/X_FACTOR_C; /* 7/(432*pi*(6*pi^2)^(1/3)) */ FLOAT f0, f1, f2, df1, df2, d2f1, d2f2; int func; switch(p->info->number){ case XC_GGA_X_DK87_R2: func = 1; break; default: func = 0; /* XC_GGA_X_DK87_R1 */ } f0 = a1[func]*POW(x, alpha[func]); f1 = betag*x*x*(1.0 + f0); f2 = 1.0 + b1[func]*x*x; *f = 1.0 + f1/f2; if(order < 1) return; df1 = betag*x*(2.0 + f0*(2.0 + alpha[func])); df2 = 2.0*b1[func]*x; *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f1 = betag*(2.0 + f0*(2.0 + alpha[func])*(1.0 + alpha[func])); d2f2 = 2.0*b1[func]; *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_dk87_r1) = { XC_GGA_X_DK87_R1, XC_EXCHANGE, "dePristo & Kress 87 version R1", XC_FAMILY_GGA, "AE DePristo and JD Kress, J. Chem. Phys. 86, 1425 (1987)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-24, 1e-24, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_dk87_r2) = { XC_GGA_X_DK87_R2, XC_EXCHANGE, "dePristo & Kress 87 version R2", XC_FAMILY_GGA, "AE DePristo and JD Kress, J. Chem. Phys. 86, 1425 (1987)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/mgga_x_m05.c0000644000100100017530000001006712167202400012401 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_M05 214 /* M05 functional of Minnesota */ #define XC_MGGA_X_M05_2X 215 /* M05-2X functional of Minnesota */ #define XC_MGGA_X_M06_2X 218 /* M06-2X functional of Minnesota */ static const FLOAT a_m05[12] = {1.0, 0.08151, -0.43956, -3.22422, 2.01819, 8.79431, -0.00295, 9.82029, -4.82351, -48.17574, 3.64802, 34.02248}; static const FLOAT a_m05_2x[12] = {1.0, -0.56833, -1.30057, 5.50070, 9.06402, -32.21075, -23.73298, 70.22996, 29.88614, -60.25778, -13.22205, 15.23694}; static const FLOAT a_m06_2x[12] = {4.600000e-01, -2.206052e-01, -9.431788e-02, 2.164494e+00, -2.556466e+00, -1.422133e+01, 1.555044e+01, 3.598078e+01, -2.722754e+01, -3.924093e+01, 1.522808e+01, 1.522227e+01}; typedef struct{ int n; const FLOAT *a; } mgga_x_m05_params; static void mgga_x_m05_init(XC(func_type) *p) { mgga_x_m05_params *params; assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE, p->nspin); assert(p->params == NULL); p->params = malloc(sizeof(mgga_x_m05_params)); params = (mgga_x_m05_params *) (p->params); switch(p->info->number){ case XC_MGGA_X_M05: params->n = 12; params->a = a_m05; break; case XC_MGGA_X_M05_2X: params->n = 12; params->a = a_m05_2x; break; case XC_MGGA_X_M06_2X: params->n = 12; params->a = a_m06_2x; break; default: fprintf(stderr, "Internal error in mgga_x_m05\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { mgga_x_m05_params *params; FLOAT e_f, e_dfdx, e_d2fdx2; FLOAT fw, dfwdt; assert(pt != NULL && pt->params != NULL); params = (mgga_x_m05_params *) (pt->params); XC(gga_x_pbe_enhance)(pt->func_aux[0], r->order, r->x, &e_f, &e_dfdx, &e_d2fdx2); XC(mgga_series_w)(r->order, params->n, params->a, r->t, &fw, &dfwdt); r->f = e_f*fw; if(r->order < 1) return; r->dfdx = e_dfdx*fw; r->dfdt = e_f*dfwdt; r->dfdu = 0.0; if(r->order < 2) return; } #include "work_mgga_x.c" XC(func_info_type) XC(func_info_mgga_x_m05) = { XC_MGGA_X_M05, XC_EXCHANGE, "M05 functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao, NE Schultz, and DG Truhlar, J. Chem. Phys. 123, 161103 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m05_init, NULL, NULL, NULL, work_mgga_x, }; XC(func_info_type) XC(func_info_mgga_x_m05_2x) = { XC_MGGA_X_M05_2X, XC_EXCHANGE, "M05-2X functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao, NE Schultz, and DG Truhlar, J. Chem. Theory Comput. 2, 364 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m05_init, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_m06_2x) = { XC_MGGA_X_M06_2X, XC_EXCHANGE, "M06-2X functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, Theor. Chem. Acc. 120, 215 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m05_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-2.0.2/src/gga_x_kt.c0000644000100100017530000000574112167202400012244 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_KT1 145 /* Keal and Tozer version 1 */ #define XC_GGA_XC_KT2 146 /* Keal and Tozer version 2 */ #define HEADER 3 typedef struct{ FLOAT gamma, delta; } gga_x_kt_params; static void gga_x_kt_init(XC(func_type) *p) { gga_x_kt_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_kt_params)); XC(gga_x_kt_set_params)(p, -0.006, 0.1); } void XC(gga_x_kt_set_params)(XC(func_type) *p, FLOAT gamma, FLOAT delta) { gga_x_kt_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_kt_params *) (p->params); params->gamma = gamma; params->delta = delta; } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { FLOAT dd, n13, n43; gga_x_kt_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_kt_params *) (p->params); n13 = CBRT(ds); n43 = ds*n13; dd = 1.0/(n43 + params->delta); *f = 1.0 - params->gamma/X_FACTOR_C * x*x * n43*dd; if(order < 1) return; *dfdx = - params->gamma/X_FACTOR_C * 2.0*x * n43*dd; *lvrho = - params->gamma/X_FACTOR_C * x*x * (4.0/3.0)*n13 * params->delta * dd*dd; if(order < 2) return; /* to be done */ } #include "work_gga_x.c" static void gga_xc_kt2_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_X, XC_GGA_X_KT1, XC_LDA_C_VWN}; static FLOAT funcs_coef[3] = {1.07173 - 1.0, 1.0, 0.576727}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_x_kt1) = { XC_GGA_X_KT1, XC_EXCHANGE, "Keal and Tozer, version 1", XC_FAMILY_GGA, "TW Keal and DJ Tozer, J. Chem. Phys. 119, 3015 (2003)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_kt_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_xc_kt2) = { XC_GGA_XC_KT2, XC_EXCHANGE_CORRELATION, "Keal and Tozer, version 2", XC_FAMILY_GGA, "TW Keal and DJ Tozer, J. Chem. Phys. 119, 3015 (2003)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_kt2_init, NULL, NULL, NULL }; libxc-2.0.2/src/gga_x_bpccac.c0000644000100100017530000000474312167202377013057 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_BPCCAC 98 /* BPCCAC (GRAC for the energy) */ static void gga_x_bpccac_init(XC(func_type) *p) { p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_RPBE, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_X_PW91, p->nspin); } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT alpha = 1.0, beta = 19.0; FLOAT f1, df1dx, d2f1dx2; FLOAT f2, df2dx, d2f2dx2; FLOAT aux, den, fab, dfab, d2fab; XC(gga_x_rpbe_enhance)(p->func_aux[0], order, x, &f1, &df1dx, &d2f1dx2); XC(gga_x_pw91_enhance)(p->func_aux[1], order, x, &f2, &df2dx, &d2f2dx2); aux = exp(-(alpha*(x - beta))); den = 1.0 + aux; fab = 1.0/den; *f = (1.0 - fab)*f1 + fab*f2; if(order < 1) return; dfab = -alpha*aux/(den*den); *dfdx = dfab*(f1 - f2) + (1.0 - fab)*df1dx + fab*df2dx; if(order < 2) return; d2fab = -alpha*alpha*aux*(2.0*aux - den)/(den*den*den); *d2fdx2 = d2fab*(f1 - f2) + 2.0* dfab*(df1dx - df2dx) + (1.0 - fab)*d2f1dx2 + fab*d2f2dx2; } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_bpccac) = { XC_GGA_X_BPCCAC, XC_EXCHANGE, "BPCCAC (GRAC for the energy)", XC_FAMILY_GGA, "E Bremond, D Pilard, I Ciofini, H Chermette, C Adamo, and P Cortona, Theor Chem Acc 131, 1184 (2012)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_bpccac_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_c_wl.c0000644000100100017530000000550412167202377012235 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_WL 147 /* Wilson & Levy */ static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT a=-0.74860, b=0.06001, c=3.60073, d=0.90000; FLOAT aux, num, den; if(1.0 - ABS(r->zeta) >= p->info->min_zeta){ aux = SQRT(1.0 - r->zeta*r->zeta); num = a + b*r->xt; den = c + d*(r->xs[0] + r->xs[1]) + r->rs; r->f = aux * num/den; }else r->f = 0.0; if(r->order < 1) return; if(1.0 - ABS(r->zeta) >= p->info->min_zeta){ r->dfdrs = -r->f/den; r->dfdz = -r->zeta/aux * num/den; r->dfdxt = b*aux/den; r->dfdxs[0] = -d*r->f/den; r->dfdxs[1] = r->dfdxs[0]; }else{ r->dfdrs = r->dfdz = r->dfdxt = 0.0; r->dfdxs[0] = r->dfdxs[1] = 0.0; } if(r->order < 2) return; if(1.0 - ABS(r->zeta) >= p->info->min_zeta){ r->d2fdrs2 = -2.0*(r->dfdrs)/den; r->d2fdrsz = r->zeta/aux * num/(den*den); r->d2fdrsxt = -b*aux/(den*den); r->d2fdrsxs[0] = -2.0*d*(r->dfdrs)/den; r->d2fdrsxs[1] = r->d2fdrsxs[0]; r->d2fdz2 = -num/(den*aux*aux*aux); r->d2fdzxt = -r->zeta/aux * b/den; r->d2fdzxs[0] = r->zeta/aux * d*num/(den*den); r->d2fdzxs[1] = r->d2fdzxs[0]; r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = -b*d*aux/(den*den); r->d2fdxtxs[1] = r->d2fdxtxs[0]; r->d2fdxs2[0] = -2.0*d*r->dfdxs[0]/den; r->d2fdxs2[1] = r->d2fdxs2[0]; r->d2fdxs2[2] = r->d2fdxs2[0]; }else{ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = 0.0; r->d2fdxt2 = r->d2fdxtxs[0] = r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_wl) = { XC_GGA_C_WL, XC_CORRELATION, "Wilson & Levy", XC_FAMILY_GGA, "LC Wilson and M Levy, Phys. Rev. B 41, 12930 (1990)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_c }; libxc-2.0.2/src/mgga_x_tau_hcth.c0000644000100100017530000000522212167202400013574 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_TAU_HCTH 205 /* tau-HCTH from Boese and Handy */ /* Eq. (22) */ static void eq_22(int order, FLOAT t, FLOAT *fx, FLOAT *dfxdt) { FLOAT CFermi = (3.0/5.0) * POW(6.0*M_PI*M_PI, 2.0/3.0); FLOAT w, w2; w = (CFermi - t)/(CFermi + t); w2 = w*w; *fx = w*(1.0 - 2.0*w2 + w2*w2); if(order < 1) return; *dfxdt = 1.0 - 6.0*w2 + 5.0*w2*w2; *dfxdt *= -2.0*CFermi/((CFermi + t)*(CFermi + t)); } static void eq_29(int order, FLOAT x, FLOAT *ux, FLOAT *duxdx) { static FLOAT gamX = 0.004; FLOAT x2, denom; x2 = x*x; denom = 1.0 + gamX*x2; *ux = gamX*x2/denom; if(order < 1) return; *duxdx = 2.0*gamX*x/(denom*denom); } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { const FLOAT cx_local [4] = {1.10734, -1.0534, 6.3491, -2.5531}; const FLOAT cx_nlocal[4] = {0.00110, -0.3041, 6.9543, -0.7235}; FLOAT ux, ux2, gxl, gxnl, fx; FLOAT duxdx, dgxldu, dgxnldu, dfxdt; eq_29(r->order, r->x, &ux, &duxdx); eq_22(r->order, 2.0*r->t, &fx, &dfxdt); ux2 = ux*ux; gxl = cx_local [0] + ux*(cx_local [1] + cx_local [2]*ux + cx_local [3]*ux2); gxnl = cx_nlocal[0] + ux*(cx_nlocal[1] + cx_nlocal[2]*ux + cx_nlocal[3]*ux2); r->f = gxl + gxnl*fx; if(r->order < 1) return; dgxldu = cx_local [1] + 2.0*cx_local [2]*ux + 3.0*cx_local [3]*ux2; dgxnldu = cx_nlocal[1] + 2.0*cx_nlocal[2]*ux + 3.0*cx_nlocal[3]*ux2; r->dfdx = (dgxldu + dgxnldu*fx)*duxdx; r->dfdt = 2.0*gxnl*dfxdt; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_tau_hcth) = { XC_MGGA_X_TAU_HCTH, XC_EXCHANGE, "tau-HCTH", XC_FAMILY_MGGA, "AD Boese and NC Handy, JCP 116, 9559 (2002)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-2.0.2/src/gga_x_2d_b88.c0000644000100100017530000000476612167202377012637 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_2D_B88 127 /* Becke 88 in 2D */ typedef struct{ FLOAT beta; } gga_x_2d_b88_params; static void gga_x_2d_b88_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_2d_b88_params)); /* value of beta in standard Becke 88 2D functional */ XC(gga_x_2d_b88_set_params)(p, 0.018641); } void XC(gga_x_2d_b88_set_params)(XC(func_type) *p, FLOAT beta) { gga_x_2d_b88_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_2d_b88_params *) (p->params); params->beta = beta; } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT f1, f2, df1, df2, d2f1, d2f2; FLOAT beta, csi; assert(p->params != NULL); beta = ((gga_x_2d_b88_params *) (p->params))->beta; csi = 8.0; /* for harmonic potentials */ f1 = beta/X_FACTOR_2D_C*x*x; f2 = 1.0 + csi*beta*x*asinh(x); *f = 1.0 + f1/f2; if(order < 1) return; df1 = 2.0*beta/X_FACTOR_2D_C*x; df2 = csi*beta*(asinh(x) + x/SQRT(1.0 + x*x)); *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f1 = 2.0*beta/X_FACTOR_2D_C; d2f2 = csi*beta*(2.0 + x*x)/POW(1.0 + x*x, 3.0/2.0); *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_b88) = { XC_GGA_X_2D_B88, XC_EXCHANGE, "Becke 88", XC_FAMILY_GGA, "G Vilhena, MAL Marques, unpublished\n" "AD Becke, Phys. Rev. A 38, 3098 (1988)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_2d_b88_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_wpbeh.c0000644000100100017530000004216212167202400012731 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_WPBEH 524 /* short-range version of the PBE */ typedef struct{ FLOAT omega; } gga_x_wpbeh_params; static void gga_x_wpbeh_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_wpbeh_params)); /* The default value is actually PBEh */ XC(gga_x_wpbeh_set_params)(p, 0.0); } void XC(gga_x_wpbeh_set_params)(XC(func_type) *p, FLOAT omega) { gga_x_wpbeh_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_wpbeh_params *) (p->params); params->omega = omega; } #define HEADER 3 /* This implementation follows the one from espresso, that, in turn, follows the one of the thesis of Jochen Heyd. Analytic derivatives are only implemented in espresso though. These implementations can be found in: vasp: xclib_grad.F, MODULE wpbe, and in particular SUBROUTINE EXCHWPBE_R espresso: flib/functionals.f90, SUBROUTINE wpbe_analy_erfc_approx_grad very important details can be found in references: *) J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003) Erratum: J. Chem. Phys. 124, 219906 (2006). *) M Ernzerhof and JP Perdew, J. Chem. Phys. 109, 3313 (1998) *) J Heyd and GE Scuseria, J. Chem. Phys. 120, 7274 (2004) Also the whole mess with the rescaling of s is explained in *) TM Henderson, AF Izmaylov, G Scalmani, and GE Scuseria, J. Chem. Phys. 131, 044108 (2009) */ static inline void s_scaling(int version, int order, FLOAT s1, FLOAT *s2, FLOAT *ds2ds1) { /* parameters for the re-scaling of s */ static const FLOAT strans=8.3, smax=8.572844, sconst=18.79622316; static const FLOAT s0=8.572844, p4=0.615482, p5=1.136921, p6=-0.449154, q4=1.229195, q5=-0.0269253, q6=0.313417, q7=-0.0508314, q8=0.0175739; FLOAT expms1, expmsmax, s12, s14, num, den, dnum, dden; switch(version){ case 0: /* no scaling */ *s2 = s1; break; case 1: /* original scaling of Heyd */ *s2 = (s1 < strans) ? s1 : smax - sconst/(s1*s1); break; case 2: /* first version of the scaling by TM Henderson, apparently used by Gaussian */ if(s1 < 1.0) *s2 = s1; else if(s1 > 15.0) *s2 = smax; else{ expms1 = exp(-s1); expmsmax = exp(-smax); *s2 = s1 - LOG(1.0 + expmsmax/expms1); } break; case 3: /* second version of the scaling by TM Henderson */ expms1 = exp(-s1); expmsmax = exp(-smax); *s2 = s1 - (1.0 - expms1)*LOG(1.0 + expmsmax/expms1); break; case 4: /* appendix of JCP 128, 194105 (2008) */ s12 = s1*s1; s14 = s12*s12; num = s1*(1.0 + s14*(p4 + s1*(p5 + s1*(p6 + s1*q8*s0)))); den = 1.0 + s14*(q4 + s1*(q5 + s1*(q6 + s1*(q7 + s1*q8)))); *s2 = num/den; break; default: fprintf(stderr, "Internal error in gga_x_hse\n"); exit(1); } if(order < 1) return; switch(version){ case 0: *ds2ds1 = 1.0; break; case 1: *ds2ds1 = (s1 < strans) ? 1.0 : 2.0*sconst/(s1*s1*s1); break; case 2: if(s1 < 1.0) *ds2ds1 = 1.0; else if(s1 > 15.0) *ds2ds1 = 0.0; else *ds2ds1 = expms1/(expms1 + expmsmax); break; case 3: *ds2ds1 = expms1*(1.0 + expmsmax)/(expms1 + expmsmax) - expms1*LOG(1.0 + expmsmax/expms1); case 4: /* appendix of JCP 128, 194105 (2008) */ dnum = 1.0 + s14*(5.0*p4 + s1*(6.0*p5 + s1*(7.0*p6 + s1*8.0*q8*s0))); dden = s12*s1*(4.0*q4 + s1*(5.0*q5 + s1*(6.0*q6 + s1*(7.0*q7 + s1*8.0*q8)))); *ds2ds1 = (dnum*den - num*dden)/(den*den); } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { static const FLOAT AA=1.0161144, BB=-0.37170836, CC=-0.077215461, DD=0.57786348, EE=-0.051955731; static const FLOAT m89=-8.0/9.0; /* Cutoff criterion below which to use polynomial expansion */ static const FLOAT EGscut=0.08, wcutoff=14, expfcutoff=700.0; FLOAT omega, kF, ww, ww2, ww3, ww4, ww5, ww6, ww7, ww8, dwdrho; FLOAT ss, ss2, ss3, ss4, ss5, ss6, dssdx; FLOAT AA2, AA3, AA12, AA32, AA52; FLOAT DHs, DHs2, DHs3, DHs4, DHs72, DHs92; FLOAT eb1, f94Hs2_A, DHsw, DHsw2, DHsw52, DHsw72; FLOAT Hsbw, Hsbw2, Hsbw3, Hsbw4, Hsbw12, Hsbw32, Hsbw52, Hsbw72; FLOAT DHsbw, DHsbw2, DHsbw3, DHsbw4, DHsbw5, DHsbw12, DHsbw32, DHsbw52, DHsbw72, DHsbw92; FLOAT HsbwA94, HsbwA942, HsbwA943, HsbwA945, HsbwA9412; FLOAT H, F, EG, dHds, dFds, dEGds, dDHsds, dDHswdw, dHsbwds, dHsbwdw; FLOAT term1, term2, term3, term4, term5, t10, piexperf, expei; FLOAT dterm1ds, dterm2ds, dterm3ds, dterm4ds, dterm5ds, dterm1dw, dterm3dw, dterm4dw, dterm5dw; FLOAT dt10ds, dt10dw, dpiexperfds, dpiexperfdw, dexpeids, dexpeidw; assert(p->params != NULL); omega = ((gga_x_wpbeh_params *)(p->params))->omega; /* Note that kF has a 6 and not a 3 as it should in principle be. This is because the HSE formula, if one would take the papers seriously, does not fulfill the spin sum-rule. This is probably an oversight from them. So, we have to choose, either a 6 or a 3. Nwchem seems to have the factor of 6, but VASP and espresso have a 3. This would amount to rescaling omega by a factor of cbrt(2). We follow the quantum chemistry community and put the 6. */ kF = POW(6.0*M_PI*M_PI*ds, 1.0/3.0); ww = omega/kF; ww2 = ww*ww; ww3 = ww*ww2; ww4 = ww*ww3; ww5 = ww*ww4; ww6 = ww*ww5; ww7 = ww*ww6; ww8 = ww*ww7; /* Rescaling the s values to ensure the Lieb-Oxford bound */ s_scaling(2, order, X2S*x, &ss, &dssdx); ss2 = ss*ss; ss3 = ss*ss2; ss4 = ss*ss3; ss5 = ss*ss4; ss6 = ss*ss5; if(order >= 1){ dwdrho = -ww/(3.0*ds); dssdx *= X2S; } AA2 = AA*AA; AA3 = AA2*AA; AA12 = SQRT(AA); AA32 = AA12*AA; AA52 = AA32*AA; /* first let us calculate H(s) */ { static const FLOAT Ha1=0.00979681, Ha2=0.0410834, Ha3=0.187440, Ha4=0.00120824, Ha5=0.0347188; FLOAT Hnum, Hden, dHnum, dHden; Hnum = Ha1*ss2 + Ha2*ss4; Hden = 1.0 + Ha3*ss4 + Ha4*ss5 + Ha5*ss6; H = Hnum/Hden; if(order >= 1){ dHnum = 2.0*Ha1*ss + 4.0*Ha2*ss3; dHden = 4.0*Ha3*ss3 + 5.0*Ha4*ss4 + 6.0*Ha5*ss5; dHds = (Hden*dHnum - Hnum*dHden)/(Hden*Hden); } } /* now we calculate F(s) */ { FLOAT Fc1, Fc2; //Fc1 = 4.0*AA*AA/(9.0*CC) + (BB - AA*DD)/CC; //Fc2 = -4.0/(3.0*36.0*CC); Fc1 = 6.4753871; Fc2 = 0.47965830; F = Fc1*H + Fc2; if(order >= 1) dFds = Fc1*dHds; } /* useful variables for what comes next */ DHs = DD + ss2*H; DHs2 = DHs*DHs; DHs3 = DHs2*DHs; DHs4 = DHs3*DHs; DHs72 = DHs3*SQRT(DHs); DHs92 = DHs72*DHs; f94Hs2_A = 9.0*H*ss2/(4.0*AA); DHsw = DHs + ww2; DHsw2 = DHsw*DHsw; DHsw52 = SQRT(DHsw)*DHsw2; DHsw72 = DHsw52*DHsw; eb1 = (ww < wcutoff) ? 1.455915450052607 : 2.0; Hsbw = ss2*H + eb1*ww2; Hsbw2 = Hsbw*Hsbw; Hsbw3 = Hsbw2*Hsbw; Hsbw4 = Hsbw3*Hsbw; Hsbw12 = SQRT(Hsbw); Hsbw32 = Hsbw12*Hsbw; Hsbw52 = Hsbw32*Hsbw; Hsbw72 = Hsbw52*Hsbw; if(order >= 1){ dDHsds = 2.0*ss*H + ss2*dHds; dDHswdw = 2.0*ww; dHsbwds = ss2*dHds + 2.0*ss*H; dHsbwdw = 2.0*eb1*ww; } DHsbw = DD + Hsbw; /* derivatives of DHsbw are equal to the ones of Hsbw */ DHsbw2 = DHsbw*DHsbw; DHsbw3 = DHsbw2*DHsbw; DHsbw4 = DHsbw3*DHsbw; DHsbw5 = DHsbw4*DHsbw; DHsbw12 = SQRT(DHsbw); DHsbw32 = DHsbw12*DHsbw; DHsbw52 = DHsbw32*DHsbw; DHsbw72 = DHsbw52*DHsbw; DHsbw92 = DHsbw72*DHsbw; HsbwA94 = 9.0*Hsbw/(4.0*AA); HsbwA942 = HsbwA94*HsbwA94; HsbwA943 = HsbwA942*HsbwA94; HsbwA945 = HsbwA943*HsbwA942; HsbwA9412 = SQRT(HsbwA94); /* and now G(s) */ if(ss > EGscut){ FLOAT Ga, Gb, dGa, dGb; Ga = M_SQRTPI*(15.0*EE + 6.0*CC*(1.0 + F*ss2)*DHs + 4.0*BB*DHs2 + 8.0*AA*DHs3)/(16.0*DHs72) - (3.0*M_PI/4.0)*sqrt(AA)*exp(f94Hs2_A)*(1.0 - erf(sqrt(f94Hs2_A))); Gb = 15.0*M_SQRTPI*ss2/(16.0*DHs72); EG = -(3.0*M_PI/4.0 + Ga)/Gb; if(order >= 1){ dGa = (M_SQRTPI/32.0) * ((36.0*(2.0*H + dHds*ss)/(AA12*SQRT(H/AA)) + (1.0/DHs92) *(-8.0*AA*dDHsds*DHs3 - 105.0*dDHsds*EE - 30.0*CC*dDHsds*DHs*(1.0 + ss2*F) + 12.0*DHs2*(-BB*dDHsds + CC*ss*(dFds*ss + 2.0*F))) - ((54.0*exp(f94Hs2_A)*M_SQRTPI*ss*(2.0*H + dHds*ss)*erfc(sqrt(f94Hs2_A)))/AA12))); dGb = (15.0*M_SQRTPI*ss*(4.0*DHs - 7.0*dDHsds*ss))/(32.0*DHs92); dEGds = (-4.0*dGa*Gb + dGb*(4.0*Ga + 3.0*M_PI))/(4.0*Gb*Gb); } }else{ static const FLOAT EGa1=-0.02628417880, EGa2=-0.07117647788, EGa3=0.08534541323; EG = EGa1 + EGa2*ss2 + EGa3*ss4; if(order >= 1){ dEGds = 2.0*EGa2*ss + 4.0*EGa3*ss3; } } /* Calculate the terms needed in any case */ term2 = (DHs2*BB + DHs*CC + 2.0*EE + DHs*ss2*CC*F + 2.0*ss2*EG)/(2.0*DHs3); term3 = -ww*(4.0*DHsw2*BB + 6.0*DHsw*CC + 15.0*EE + 6.0*DHsw*ss2*CC*F + 15.0*ss2*EG)/(8.0*DHs*DHsw52); term4 = -ww3*(DHsw*CC + 5.0*EE + DHsw*ss2*CC*F + 5.0*ss2*EG)/(2.0*DHs2*DHsw52); term5 = -ww5*(EE + ss2*EG)/(DHs3*DHsw52); if(order >=1){ dterm2ds = (-6.0*dDHsds*(EG*ss2 + EE) + DHs2*(-dDHsds*BB + ss*CC*(dFds*ss + 2.0*F)) + 2.0*DHs*(2.0*EG*ss - dDHsds*CC + ss2*(dEGds - dDHsds*CC*F))) /(2.0*DHs4); dterm3ds = ww*(2.0*dDHsds*DHsw*(4.0*DHsw2*BB + 6.0*DHsw*CC + 15.0*EE + 3.0*ss2*(5.0*EG + 2.0*DHsw*CC*F)) + DHs*(75.0*dDHsds*(EG*ss2 + EE) + 4.0*DHsw2*(dDHsds*BB - 3.0*ss*CC*(dFds*ss + 2.0*F)) - 6.0*DHsw*(-3.0*dDHsds*CC + ss*(10.0*EG + 5.0*dEGds*ss - 3.0*dDHsds*ss*CC*F)))) /(16.0*DHs2*DHsw72); dterm3dw = (-2.0*DHsw*(4.0*DHsw2*BB + 6.0*DHsw*CC + 15.0*EE + 3.0*ss2*(5.0*EG + 2.0*DHsw*CC*F)) + ww*dDHswdw*(75.0*(EG*ss2 + EE) + 2.0*DHsw*(2.0*DHsw*BB + 9.0*CC + 9.0*ss2*CC*F))) /(16.0*DHs*DHsw72); dterm4ds = ww3*(4.0*dDHsds*DHsw*(DHsw*CC + 5.0*EE + ss2*(5.0*EG + DHsw*CC*F)) + DHs*(25.0*dDHsds*(EG*ss2 + EE) - 2.0*DHsw2*ss*CC*(dFds*ss + 2.0*F) + DHsw*(3.0*dDHsds*CC + ss*(-20.0*EG - 10.0*dEGds*ss + 3.0*dDHsds*ss*CC*F)))) /(4.0*DHs3*DHsw72); dterm4dw = ww2*(-6.0*DHsw*(DHsw*CC + 5.0*EE + ss2*(5.0*EG + DHsw*CC*F)) + ww*dDHswdw*(25.0*(EG*ss2 + EE) + 3.0*DHsw*CC*(1.0 + ss2*F))) /(4.0*DHs2*DHsw72); dterm5ds = ww5*(6.0*dDHsds*DHsw*(EG*ss2 + EE) + DHs*(-2.0*DHsw*ss*(2.0*EG + dEGds*ss) + 5.0*dDHsds*(EG*ss2 + EE))) /(2.0*DHs4*DHsw72); dterm5dw = ww4*5.0*(EG*ss2 + EE)*(-2.0*DHsw + dDHswdw*ww) /(2.0*DHs3*DHsw72); } if((ss > 0.0) || (ww > 0.0)){ FLOAT dt10; t10 = 0.5*AA*LOG(Hsbw/DHsbw); if(order >= 1){ dt10 = 0.5*AA*(1.0/Hsbw - 1.0/DHsbw); dt10ds = dt10*dHsbwds; dt10dw = dt10*dHsbwdw; } } /* Calculate exp(x)*f(x) depending on size of x */ if(HsbwA94 < expfcutoff){ piexperf = M_PI*exp(HsbwA94)*erfc(HsbwA9412); expei = exp(HsbwA94)*(-expint_e1(HsbwA94)); }else{ static const FLOAT expei1=4.03640, expei2=1.15198, expei3=5.03627, expei4=4.19160; piexperf = M_PI*(1.0/(M_SQRTPI*HsbwA9412) - 1.0/(2.0*SQRT(M_PI*HsbwA943))+ 3.0/(4.0*SQRT(M_PI*HsbwA945))); expei = - (1.0/HsbwA94)*(HsbwA942 + expei1*HsbwA94 + expei2)/(HsbwA942 + expei3*HsbwA94 + expei4); } if(order >= 1){ FLOAT dpiexperf, dexpei; dpiexperf = -(3.0*M_SQRTPI*SQRT(Hsbw/AA))/(2.0*Hsbw) + (9.0*piexperf)/(4.0*AA); dpiexperfds = dpiexperf*dHsbwds; dpiexperfdw = dpiexperf*dHsbwdw; dexpei = 1.0/Hsbw + 9.0*expei/(4.0*AA); dexpeids = dexpei*dHsbwds; dexpeidw = dexpei*dHsbwdw; } if (ww == 0.0){ /* Fall back to original expression for the PBE hole */ FLOAT t1, dt1ds, dt1dw; if(ss > MIN_GRAD){ t1 = -0.5*AA*expei; *f = m89*(t1 + t10 + term2); }else{ *f = 1.0; } if(order >= 1){ if(ss > MIN_GRAD){ dt1ds = -0.5*AA*dexpeids; dt1dw = -0.5*AA*dexpeidw; *dfdx = m89*(dt1ds + dt10ds + dterm2ds); *lvrho = m89*(dt1dw + dt10dw); }else{ *dfdx = 0.0; *lvrho = 0.0; } } }else if(ww > wcutoff){ /* Use simple gaussian approximation for large w */ FLOAT dterm1; term1 = -0.5*AA*(expei + LOG(DHsbw) - LOG(Hsbw)); *f = m89*(term1 + term2 + term3 + term4 + term5); if(order >= 1){ dterm1 = -AA/(2.0*DHsbw) + m89*expei; dterm1ds = dterm1*dHsbwds; dterm1dw = dterm1*dHsbwdw; *dfdx = m89*(dterm1ds + dterm2ds + dterm3ds + dterm4ds + dterm5ds); *lvrho = m89*(dterm1dw + dterm3dw + dterm4dw + dterm5dw); } }else{ /* For everything else use the full blown expression */ static const FLOAT ea1=-1.128223946706117, ea2=1.452736265762971, ea3=-1.243162299390327, ea4=0.971824836115601, ea5=-0.568861079687373, ea6=0.246880514820192, ea7=-0.065032363850763, ea8=0.008401793031216; FLOAT np1, np2, t1, f2, f3, f4, f5, f6, f7, f8, f9, t2t9; FLOAT dnp1dw, dnp2dw, dt1ds, dt1dw, df2, df2ds, df2dw, df3, df3ds, df3dw; FLOAT df4, df4ds, df4dw, df5, df5ds, df5dw, df6, df6ds, df6dw, df7ds, df7dw; FLOAT df8, df8ds, df8dw, df9, df9ds, df9dw, dt2t9ds, dt2t9dw; np1 = -1.5*ea1*AA12*ww + 27.0*ea3*ww3/(8.0*AA12) - 243.0*ea5*ww5/(32.0*AA32) + 2187.0*ea7*ww7/(128.0*AA52); np2 = -AA + 9.0*ea2*ww2/4.0 - 81.0*ea4*ww4/(16.0*AA) + 729.0*ea6*ww6/(64.0*AA2) - 6561.0*ea8*ww8/(256.0*AA3); t1 = 0.5*(np1*piexperf + np2*expei); f2 = 0.5*ea1*M_SQRTPI*AA/DHsbw12; f3 = 0.5*ea2*AA/DHsbw; f4 = ea3*M_SQRTPI*(-9.0/(8.0*Hsbw12) + 0.25*AA/DHsbw32); f5 = (ea4/128.0)*(-144.0/Hsbw + 64.0*AA/DHsbw2); f6 = ea5*(3.0*M_SQRTPI*(3.0*DHsbw52*(9.0*Hsbw - 2.0*AA) + 4.0*Hsbw32*AA2))/(32.0*DHsbw52*Hsbw32*AA); f7 = ea6*((32.0*AA/DHsbw3 + (-36.0 + 81.0*ss2*H/AA)/Hsbw2))/32.0; f8 = ea7*(-3.0*M_SQRTPI*(-40.0*Hsbw52*AA3 + 9.0*DHsbw72*(27.0*Hsbw2 - 6.0*Hsbw*AA + 4.0*AA2)))/(128.0*DHsbw72*Hsbw52*AA2); f9 = (324.0*ea6*eb1*DHsbw4*Hsbw*AA + ea8*(384.0*Hsbw3*AA3 + DHsbw4*(-729.0*Hsbw2 + 324.0*Hsbw*AA - 288.0*AA2)))/(128.0*DHsbw4*Hsbw3*AA2); t2t9 = f2*ww + f3*ww2 + f4*ww3 + f5*ww4 + f6*ww5 + f7*ww6 + f8*ww7 + f9*ww8; term1 = t1 + t2t9 + t10; *f = m89*(term1 + term2 + term3 + term4 + term5); if(order >= 1){ dnp1dw = -1.5*ea1*AA12 + 81.0*ea3*ww2/(8.0*AA12) - 1215.0*ea5*ww4/(32.0*AA32) + (15309.0*ea7*ww6)/(128.0*AA52); dnp2dw = 0.5*9.0*ea2*ww - 81.0*ea4*ww3/(4.0*AA) + 2187.0*ea6*ww5/(32.0*AA2) - 6561.0*ea8*ww7/(32.0*AA3); dt1ds = 0.5*(dpiexperfds*np1 + dexpeids*np2); dt1dw = 0.5*(dnp2dw*expei + dpiexperfdw*np1 + dexpeidw*np2 + dnp1dw*piexperf); df2 = -ea1*M_SQRTPI*AA/(4.0*DHsbw32); df2ds = df2*dHsbwds; df2dw = df2*dHsbwdw; df3 = -ea2*AA/(2.0*DHsbw2); df3ds = df3*dHsbwds; df3dw = df3*dHsbwdw; df4 = ea3*M_SQRTPI*(9.0/(16.0*Hsbw32)- 3.0*AA/(8.0*DHsbw52)); df4ds = df4*dHsbwds; df4dw = df4*dHsbwdw; df5 = ea4*(9.0/(8.0*Hsbw2) - AA/DHsbw3); df5ds = df5*dHsbwds; df5dw = df5*dHsbwdw; df6 = ea5*M_SQRTPI*(27.0/(32.0*Hsbw52)- 81.0/(64.0*Hsbw32*AA) - 15.0*AA/(16.0*DHsbw72)); df6ds = df6*dHsbwds; df6dw = df6*dHsbwdw; df7ds = ea6*(3.0*(27.0*dHds*DHsbw4*Hsbw*ss2 + 8.0*dHsbwds*AA*(3.0*DHsbw4 - 4.0*Hsbw3*AA) + 54.0*DHsbw4*ss*(Hsbw - dHsbwds*ss)*H))/(32.0*DHsbw4*Hsbw3*AA); df7dw = ea6*dHsbwdw*(9.0/(4.0*Hsbw3) - 3.0*AA/DHsbw4 - 81.0*ss2*H/(16.0*Hsbw3*AA)); df8 = ea7*M_SQRTPI*(135.0/(64.0*Hsbw72) + 729.0/(256.0*Hsbw32*AA2) - 243.0/(128.0*Hsbw52*AA) - 105.0*AA/(32.0*DHsbw92)); df8ds = df8*dHsbwds; df8dw = df8*dHsbwdw; df9 = -81.0*ea6*eb1/(16.0*Hsbw3*AA) + ea8*(27.0/(4.0*Hsbw4) + 729.0/(128.0*Hsbw2*AA2) - 81.0/(16.0*Hsbw3*AA) - 12.0*AA/DHsbw5); df9ds = df9*dHsbwds; df9dw = df9*dHsbwdw; dt2t9ds = df2ds*ww + df3ds*ww2 + df4ds*ww3 + df5ds*ww4 + df6ds*ww5 + df7ds*ww6 + df8ds*ww7 + df9ds*ww8; dt2t9dw = f2 + df2dw*ww + 2.0*f3*ww + df3dw*ww2 + 3.0*f4*ww2 + df4dw*ww3 + 4.0*f5*ww3 + df5dw*ww4 + 5.0*f6*ww4 + df6dw*ww5 + 6.0*f7*ww5 + df7dw*ww6 + 7.0*f8*ww6 + df8dw*ww7 + 8.0*f9*ww7 + df9dw*ww8; dterm1ds = dt1ds + dt2t9ds + dt10ds; dterm1dw = dt1dw + dt2t9dw + dt10dw; *dfdx = m89*(dterm1ds + dterm2ds + dterm3ds + dterm4ds + dterm5ds); *lvrho = m89*(dterm1dw + dterm3dw + dterm4dw + dterm5dw); } } /* scale and convert to the right variables */ *dfdx *= dssdx; *lvrho *= dwdrho; } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_wpbeh) = { XC_GGA_X_WPBEH, XC_EXCHANGE, "short-range part of the PBE (default w=0 gives PBEh)", XC_FAMILY_GGA, "J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_wpbeh_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/mgga_x_2d_prhg07.c0000644000100100017530000001031512167202400013470 00000000000000/* Copyright (C) 2006-2009 J.I.J. Ojajarvi This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_MGGA_X_2D_PRHG07 210 /* Pittalis, Rasanen, Helbig, Gross Exchange Functional */ #define XC_MGGA_X_2D_PRHG07_PRP10 211 /* PRGH07 with PRP10 correction */ /* Standard Newton's method */ static FLOAT prhg_newt(FLOAT c, FLOAT tol, FLOAT * res, int *ierr) { int count; long double y, f, yf; long double ey, fp, step; static int max_iter = 50; *ierr = 1; if(c < -1.0) return 0.0; count = 0; /** We need to calculate y in different ways in different regions because of numerical problems. (y-1)*exp(y) is very nasty at high y and log(y-1)+y is very nasty at low y. **/ if (c < 4.0) { y = 2.0; do { ey = exp(y); yf = (y-1.0)*ey; f = yf - c; fp = ey*y; step = f/fp; y -= fabs(step) < 1.0 ? step : (step)/fabs(step); y = fabs(y); count ++; *res = fabs(f); } while((*res > tol) && (count < max_iter)); } else { y = 6.0; c = log(c); do { yf = log(y-1.0)+y; f = yf - c; fp = 1.0 + 1.0/(-1.0 + y); step = f/fp; y -= fabs(step) < 1.0 ? step : (step)/fabs(step); y = fabs(y); count ++; *res = fabs(f); } while((*res > tol) && (count < max_iter)); } if(count == max_iter) *ierr=0; return y; } FLOAT XC(mgga_x_2d_prhg_get_y)(FLOAT C) { FLOAT rhs, res, y, tol; int ierr; #if SINGLE_PRECISION tol = 1e-6; #else tol = 5e-12; #endif rhs = C/M_PI; y = prhg_newt(rhs, tol, &res, &ierr); if(ierr == 0){ fprintf(stderr, "Warning: Convergence not reached in PRHG functional\n" "For c = %e (residual = %e)\n", C, res); } return y; } static void func(const XC(func_type) *p, XC(mgga_work_x_t) *r) { FLOAT y; FLOAT v_PRHG, C; assert(p != NULL); C = 0.25*(r->u - 4.0*r->t + 0.5*r->x*r->x); y = XC(mgga_x_2d_prhg_get_y)(C); v_PRHG = M_PI*bessel_I0(y/2.0); v_PRHG /= X_FACTOR_2D_C; if (p->info->number == XC_MGGA_X_2D_PRHG07) { r->dfdrs = v_PRHG*(1.0 / 3.0); // This factor is here in order to get the correct potential through work_mgga_x.c r->f = v_PRHG / 2.0; }else if (p->info->number == XC_MGGA_X_2D_PRHG07_PRP10) { r->dfdrs = (v_PRHG - ((2.0*M_SQRT2)/(3.0*M_PI))*SQRT(max(2.0*r->t - 0.25*r->x*r->x, 0.0))/X_FACTOR_2D_C)*(1.0 / 3.0); r->f = r->dfdrs * (3.0 / 2.0); } r->dfdrs /= -r->rs; /* due to the definition of dfdrs */ return; } #define XC_DIMENSIONS 2 #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_2d_prhg07) = { XC_MGGA_X_2D_PRHG07, XC_EXCHANGE, "Pittalis-Rasanen-Helbig-Gross 2007", XC_FAMILY_MGGA, "S. Pittalis, E. Rasanen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_2d_prhg07_prp10) = { XC_MGGA_X_2D_PRHG07_PRP10, XC_EXCHANGE, "PRHG07 with Pittalis-Rasanen-Proetto 2010 correction", XC_FAMILY_MGGA, "S. Pittalis, E. Rasanen, N. Helbig, and E. K. U. Gross, Phys. Rev. B 76, 235314 (2007)\n" "S. Pittalis, E. Rasanen, C.R. Proetto, Phys. Rev. B. 81, 115108 (2010)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, work_mgga_x, }; libxc-2.0.2/src/lda_xc_teter93.c0000644000100100017530000001345112167202400013267 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_XC_TETER93 20 /* Teter 93 parametrization */ static FLOAT teter_a [4] = {0.4581652932831429, 2.217058676663745, 0.7405551735357053, 0.01968227878617998 }; static FLOAT teter_ap[4] = {0.119086804055547, 0.6157402568883345, 0.1574201515892867, 0.003532336663397157}; static FLOAT teter_b [4] = {1.0000000000000000, 4.504130959426697, 1.110667363742916, 0.02359291751427506 }; static FLOAT teter_bp[4] = {0.000000000000000, 0.2673612973836267, 0.2052004607777787, 0.004200005045691381}; /* the functional */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT mrs0, mrs1, mrs2, mrs3, mrs4; FLOAT aa[4], bb[4]; FLOAT fz[4]; FLOAT nn, dd, dd2, dd3, invdd; FLOAT DnnDrs, DddDrs, DnnDz, DddDz; FLOAT D2nnDrs2, D2nnDz2, D2nnDrsz, D2ddDrs2, D2ddDz2, D2ddDrsz; FLOAT D3nnDrs3, D3nnDrs2z, D3nnDrsz2, D3nnDz3, D3ddDrs3, D3ddDrs2z, D3ddDrsz2, D3ddDz3; int ii; /* Wigner radius */ mrs0 = 1.0; mrs1 = r->rs[1]; mrs2 = r->rs[2]; mrs3 = mrs1*mrs2; mrs4 = mrs1*mrs3; if(p->nspin != XC_UNPOLARIZED){ XC(fast_fzeta)(r->zeta, p->nspin, r->order, fz); for(ii=0; ii < 4; ii++){ aa[ii] = teter_a[ii] + teter_ap[ii]*fz[0]; bb[ii] = teter_b[ii] + teter_bp[ii]*fz[0]; } } else { fz[0] = 0.0; fz[1] = 0.0; fz[2] = (8.0/9.0)/FZETAFACTOR; fz[3] = 0.0; for(ii=0; ii < 4; ii++){ aa[ii] = teter_a[ii]; bb[ii] = teter_b[ii]; } } nn = aa[0]*mrs0 + aa[1]*mrs1 + aa[2]*mrs2 + aa[3]*mrs3; dd = bb[0]*mrs1 + bb[1]*mrs2 + bb[2]*mrs3 + bb[3]*mrs4; invdd = 1.0/dd; r->zk = -nn*invdd; if(r->order < 1) return; /* nothing else to do */ DnnDrs = aa[1] + aa[2]*2.0*mrs1 + aa[3]*3.0*mrs2; DddDrs = bb[0] + bb[1]*2.0*mrs1 + bb[2]*3.0*mrs2 + 4.0*bb[3]*mrs3; r->dedrs = -(DnnDrs - DddDrs*nn*invdd)*invdd; if(p->nspin == XC_POLARIZED){ DnnDz = (teter_ap[0]*mrs0 + teter_ap[1]*mrs1 + teter_ap[2]*mrs2 + teter_ap[3]*mrs3)*fz[1]; DddDz = (teter_bp[0]*mrs1 + teter_bp[1]*mrs2 + teter_bp[2]*mrs3 + teter_bp[3]*mrs4)*fz[1]; r->dedz = -(DnnDz - DddDz*nn*invdd)*invdd; } if(r->order < 2) return; /* nothing else to do */ D2nnDrs2 = 2*aa[2] + 3*2*aa[3]*mrs1; D2ddDrs2 = 2*bb[1] + 3*2*bb[2]*mrs1 + 4*3*bb[3]*mrs2; D2nnDrsz = (teter_ap[1] + 2*teter_ap[2]*mrs1 + 3*teter_ap[3]*mrs2)*fz[1]; D2ddDrsz = (teter_bp[0] + 2*teter_bp[1]*mrs1 + 3*teter_bp[2]*mrs2 + 4*teter_bp[3]*mrs3)*fz[1]; D2nnDz2 = (teter_ap[0]*mrs0 + teter_ap[1]*mrs1 + teter_ap[2]*mrs2 + teter_ap[3]*mrs3)*fz[2]; D2ddDz2 = (teter_bp[0]*mrs1 + teter_bp[1]*mrs2 + teter_bp[2]*mrs3 + teter_bp[3]*mrs4)*fz[2]; dd2 = dd*dd; dd3 = dd*dd2; r->d2edrs2 = -((D2nnDrs2*dd - D2ddDrs2*nn)*dd - 2*DddDrs*(DnnDrs*dd - DddDrs*nn))/dd3; r->d2edz2 = -((D2nnDz2*dd - D2ddDz2*nn)*dd - 2*DddDz* (DnnDz*dd - DddDz*nn)) /dd3; r->d2edrsz = -((D2nnDrsz*dd + DnnDrs*DddDz - D2ddDrsz*nn - DddDrs*DnnDz)*dd - 2*DddDz* (DnnDrs*dd - DddDrs*nn))/dd3; if(r->order < 3) return; /* nothing else to do */ D3nnDrs3 = 3*2*aa[3]; D3ddDrs3 = 3*2*bb[2] + 4*3*2*bb[3]*mrs1; D3nnDrs2z = (2*teter_ap[2] + 3*2*teter_ap[3]*mrs1)*fz[1]; D3ddDrs2z = (2*teter_bp[1] + 3*2*teter_bp[2]*mrs1 + 4*3*teter_bp[3]*mrs2)*fz[1]; D3nnDrsz2 = (teter_ap[1] + 2*teter_ap[2]*mrs1 + 3*teter_ap[3]*mrs2)*fz[2]; D3ddDrsz2 = (teter_bp[0] + 2*teter_bp[1]*mrs1 + 3*teter_bp[2]*mrs2 + 4*teter_bp[3]*mrs3)*fz[2]; D3nnDz3 = (teter_ap[0]*mrs0 + teter_ap[1]*mrs1 + teter_ap[2]*mrs2 + teter_ap[3]*mrs3)*fz[3]; D3ddDz3 = (teter_bp[0]*mrs1 + teter_bp[1]*mrs2 + teter_bp[2]*mrs3 + teter_bp[3]*mrs4)*fz[3]; r->d3edrs3 = (- nn*(6.0*DddDrs*DddDrs*DddDrs - 6.0*dd*DddDrs*D2ddDrs2 + dd2*D3ddDrs3) + dd*(6.0*DddDrs*DddDrs*DnnDrs - 3.0*dd*DddDrs*D2nnDrs2 + dd*(-3.0*DnnDrs*D2ddDrs2 + dd*D3nnDrs3))); r->d3edrs3 /= -dd3*dd; r->d3edz3 = (- nn*(6.0*DddDz*DddDz*DddDz - 6.0*dd*DddDz*D2ddDz2 + dd2*D3ddDz3) + dd*(6.0*DddDz*DddDz*DnnDz - 3.0*dd*DddDz*D2nnDz2 + dd*(-3.0*DnnDz*D2ddDz2 + dd*D3nnDz3))); r->d3edz3 /= -dd3*dd; r->d3edrs2z = -(nn*(DddDz*(6.0*DddDrs*DddDrs - 2.0*dd*D2ddDrs2) + dd*(-4.0*DddDrs*D2ddDrsz + dd*D3ddDrs2z)) + dd*(DnnDz*(-2.0*DddDrs*DddDrs + dd*D2ddDrs2) + DddDz*(-4.0*DddDrs*DnnDrs + dd*D2nnDrs2) + dd*(2.0*DnnDrs*D2ddDrsz + 2.0*DddDrs*D2nnDrsz - dd*D3nnDrs2z))); r->d3edrs2z /= -dd3*dd; r->d3edrsz2 = -(nn*(DddDrs*(6.0*DddDz*DddDz - 2.0*dd*D2ddDz2) + dd*(-4.0*DddDz*D2ddDrsz + dd*D3ddDrsz2)) + dd*(DnnDrs*(-2.0*DddDz*DddDz + dd*D2ddDz2) + DddDrs*(-4.0*DddDz*DnnDz + dd*D2nnDz2) + dd*(2.0*DnnDz*D2ddDrsz + 2.0*DddDz*D2nnDrsz - dd*D3nnDrsz2))); r->d3edrsz2 /= -dd3*dd; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_xc_teter93) = { XC_LDA_XC_TETER93, XC_EXCHANGE_CORRELATION, "Teter 93", XC_FAMILY_LDA, "S Goedecker, M Teter, J Hutter, PRB 54, 1703 (1996)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/gga_c_lm.c0000644000100100017530000001235312167202377012223 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ This functional is provided for historical reasons. It was one of the first GGAs that ever appeared. ************************************************************************/ #define XC_GGA_C_LM 137 /* Langreth and Mehl correlation */ static void gga_c_lm_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_vBH, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT a2 = -0.262; const FLOAT a3 = -7.0/(9.0*2.0*M_CBRT2*M_CBRT2); FLOAT a1, alpha; FLOAT opz, omz, opz13, omz13, DD, dDDdz, d2DDdz2; FLOAT aux1, aux2, daux1drs, daux1dxt, d2aux1drs2, d2aux1dxt2, d2aux1drsxt; FLOAT t1, t2, dt1drs, dt1dz, dt1dxt, dt2dz, d2t1drs2, d2t1dxt2, d2t1dz2, d2t2dz2, d2t1drsz, d2t1drsxt, d2t1dzxt; XC(lda_work_t) pw; alpha = POW(4.0*M_PI/3.0, 1.0/6.0); a1 = M_PI/(16.0*POW(3*M_PI*M_PI, 4/3)); /* 4.28e-3/2.0, where the 2 comes from the covertion from Ryd. to Hartree */ pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_hl_func)(p->func_aux[0], &pw); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); omz13 = CBRT(omz); DD = SQRT(opz*opz13*opz13 + omz*omz13*omz13)/M_SQRT2; aux1 = exp(a2*r->xt/(alpha*pw.rs[0])); aux2 = a1/(alpha*alpha*r->rs); t1 = r->xt*r->xt*aux1/DD; t2 = a3*(r->xs[0]*r->xs[0]*opz*opz13 + r->xs[1]*r->xs[1]*omz*omz13); r->f = pw.zk + aux2*(t1 + t2); if(r->order < 1) return; dDDdz = 5.0/(3.0*4.0*DD)*(opz13*opz13 - omz13*omz13); daux1drs = -a2*r->xt/(2.0*alpha*r->rs*pw.rs[0])*aux1; daux1dxt = a2/(alpha*pw.rs[0])*aux1; dt1drs = r->xt*r->xt*daux1drs/DD; dt1dz = -r->xt*r->xt*aux1*dDDdz/(DD*DD); dt1dxt = r->xt*(2.0*aux1 + r->xt*daux1dxt)/DD; dt2dz = a3*(4.0/3.0)*(r->xs[0]*r->xs[0]*opz13 - r->xs[1]*r->xs[1]*omz13); r->dfdrs = pw.dedrs + aux2*(-(t1 + t2)/r->rs + dt1drs); r->dfdz = pw.dedz + aux2*(dt1dz + dt2dz); r->dfdxt = aux2*dt1dxt; r->dfdxs[0] = aux2*(a3*2.0*r->xs[0]*opz*opz13); r->dfdxs[1] = aux2*(a3*2.0*r->xs[1]*omz*omz13); if(r->order < 2) return; d2DDdz2 = d2t2dz2 = 0.0; if(r->zeta < 1.0){ d2DDdz2 += 1.0/omz13; d2t2dz2 += r->xs[1]*r->xs[1]/(omz13*omz13); } if(r->zeta > -1.0){ d2DDdz2 += 1.0/opz13; d2t2dz2 += r->xs[0]*r->xs[0]/(opz13*opz13); } d2DDdz2 = -dDDdz*dDDdz/DD + 10.0/(36.0*DD)*d2DDdz2; d2t2dz2 = a3*(4.0/9.0)*d2t2dz2; d2aux1drs2 = -a2*r->xt/(2.0*alpha*r->rs*pw.rs[0])*(-3.0/2.0*aux1/r->rs + daux1drs); d2aux1drsxt = -a2/(2.0*alpha*r->rs*pw.rs[0])*(aux1 + r->xt*daux1dxt); d2aux1dxt2 = a2/(alpha*pw.rs[0])*daux1dxt; d2t1drs2 = r->xt*r->xt*d2aux1drs2/DD; d2t1drsz = -r->xt*r->xt*daux1drs*dDDdz/(DD*DD); d2t1drsxt = r->xt*(2.0*daux1drs + r->xt*d2aux1drsxt)/DD; d2t1dz2 = r->xt*r->xt*aux1*(2.0*dDDdz*dDDdz - DD*d2DDdz2)/(DD*DD*DD); d2t1dzxt = -r->xt*(2.0*aux1 + r->xt*daux1dxt)*dDDdz/(DD*DD); d2t1dxt2 = (2.0*aux1 + 4.0*r->xt*daux1dxt + r->xt*r->xt*d2aux1dxt2)/DD; r->d2fdrs2 = pw.d2edrs2 + aux2*(d2t1drs2 - 2.0*dt1drs/r->rs + 2.0*(t1 + t2)/pw.rs[2]); r->d2fdrsz = pw.d2edrsz + aux2*(d2t1drsz - (dt1dz + dt2dz)/r->rs); r->d2fdrsxt = aux2*(d2t1drsxt - dt1dxt/r->rs); r->d2fdrsxs[0] = -aux2/r->rs*(a3*2.0*r->xs[0]*opz*opz13); r->d2fdrsxs[1] = -aux2/r->rs*(a3*2.0*r->xs[1]*omz*omz13); r->d2fdz2 = pw.d2edz2 + aux2*(d2t1dz2 + d2t2dz2); r->d2fdzxt = aux2*d2t1dzxt;; r->d2fdzxs[0] = aux2*(a3*8.0/3.0*r->xs[0]*opz13); r->d2fdzxs[1] = -aux2*(a3*8.0/3.0*r->xs[1]*omz13); r->d2fdxt2 = aux2*d2t1dxt2; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = aux2*(a3*2.0*opz*opz13); r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = aux2*(a3*2.0*omz*omz13); } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_lm) = { XC_GGA_C_LM, XC_CORRELATION, "Langreth & Mehl", XC_FAMILY_GGA, "DC Langreth and MJ Mehl, Phys. Rev. Lett. 47, 446 (1981)\n" "CD Hu and DC Langreth, Phys. Scr. 32, 391 (1985)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-10, 1e-32, 0.0, 1e-32, gga_c_lm_init, NULL, NULL, /* this is not an LDA */ work_gga_c, }; libxc-2.0.2/src/work_mgga_x.c0000644000100100017530000001367012167202400012765 00000000000000/* Copyright (C) 2006-2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /************************************************************************ This file is to be included in meta GGA exchange functionals. As often these functionals are written as a function of s = |grad n|/n^(4/3) and tau, this routine performs the necessary conversions between a functional of s and tau and of rho. ************************************************************************/ #include #include #ifndef XC_DIMENSIONS # define XC_DIMENSIONS 3 #endif static void work_mgga_x(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga_work_x_t) r; FLOAT sfact, sfact2, dens, x_factor_c; int is, ip; int has_tail; /* WARNING: derivatives are _not_ OK for 2 dimensions */ #if XC_DIMENSIONS == 2 const FLOAT cnst_rs = 0.56418958354775627928; /* = 1.0/sqrt(M_PI) */ x_factor_c = X_FACTOR_2D_C; #else /* three dimensions */ const FLOAT cnst_rs = 0.6203504908994000866; /* = POW(3.0/(4*M_PI), 1.0/3.0)*/ x_factor_c = X_FACTOR_C; #endif /* initialize everything to zero */ memset(&r, 0, sizeof(r)); r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(r.order < 0) return; sfact = (p->nspin == XC_POLARIZED) ? 1.0 : 2.0; sfact2 = sfact*sfact; has_tail = 0; switch(p->info->number){ case XC_MGGA_X_BR89: case XC_MGGA_X_BJ06: case XC_MGGA_X_TB09: case XC_MGGA_X_RPP09: has_tail = 1; break; } for(ip = 0; ip < np; ip++){ XC(rho2dzeta)(p->nspin, rho, &dens, &r.zeta); if(dens < p->info->min_dens) goto end_ip_loop; r.rs = cnst_rs*POW(dens, -1.0/XC_DIMENSIONS); for(is=0; isnspin; is++){ FLOAT lrho, rho1D, rho2pD_D, lsigma, gdm, lnr2, ltau; int js = (is == 0) ? 0 : 2; int ls = (is == 0) ? 0 : 3; int ks = (is == 0) ? 0 : 5; if((!has_tail && (rho[is] < p->info->min_dens || tau[is] < p->info->min_tau)) || (rho[is] == 0.0)) continue; lsigma= max(sigma[js]/sfact2, p->info->min_grad*p->info->min_grad); gdm = SQRT(lsigma); lrho = rho[is]/sfact; rho1D = POW(lrho, 1.0/XC_DIMENSIONS); rho2pD_D = lrho*rho1D*rho1D; r.x = gdm/(lrho*rho1D); ltau = tau[is]/sfact; r.t = ltau/rho2pD_D; /* tau/rho^((2+D)/D) */ lnr2 = lapl[is]/sfact; /* this can be negative */ r.u = lnr2/rho2pD_D; /* lapl/rho^((2+D)/D) */ func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk += -sfact*x_factor_c*(lrho*rho1D)*r.f; if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[is] = -x_factor_c*rho1D*(-r.rs*r.dfdrs + 4.0/3.0*(r.f - r.dfdx*r.x) - 5.0/3.0*(r.dfdt*r.t + r.dfdu*r.u)); vtau[is] = -x_factor_c*r.dfdt/rho1D; vlapl[is] = -x_factor_c*r.dfdu/rho1D; if(gdm>p->info->min_grad) vsigma[js] = -x_factor_c*(rho1D*lrho)*r.dfdx*r.x/(2.0*sfact*lsigma); } /* WARNING: terms with rs not implemented yet */ if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[js] = -x_factor_c/(9.0*sfact*rho1D*rho1D)* (4.0*r.f - 4.0*r.x*r.dfdx + 4.0*4.0*r.x*r.x*r.d2fdx2 + 5.0*5.0*r.t*r.t*r.d2fdt2 + 5.0*5.0*r.u*r.u*r.d2fdu2 + 2.0*5.0*(4.0*r.x*r.t*r.d2fdxt + 4.0*r.x*r.u*r.d2fdxu + 5.0*r.t*r.u*r.d2fdtu)); v2lapl2[js] = -x_factor_c*r.d2fdu2/(sfact*rho1D*rho2pD_D); v2tau2[js] = -x_factor_c*r.d2fdt2/(sfact*rho1D*rho2pD_D); v2rholapl[ls] = -x_factor_c*rho1D/(3.0*sfact*rho2pD_D)* (4.0*r.dfdu - 4.0*r.x*r.d2fdxu - 5.0*r.u*r.d2fdtu - 5.0*(r.dfdu + r.u*r.d2fdu2)); v2rhotau[ls] = -x_factor_c*rho1D/(3.0*sfact*rho2pD_D)* (4.0*r.dfdt - 4.0*r.x*r.d2fdxt - 5.0*r.u*r.d2fdtu - 5.0*(r.dfdt + r.t*r.d2fdt2)); v2lapltau[ls] = -x_factor_c*r.d2fdtu/(rho1D*rho2pD_D); if(gdm > p->info->min_grad){ v2sigma2[ks] = -x_factor_c*(rho1D*lrho)/(4.0*sfact2*sfact*lsigma*lsigma)* (r.d2fdx2*r.x*r.x - r.dfdx*r.x); v2rhosigma[ks] = -x_factor_c*rho1D*r.x/(3.0*2.0*sfact2*lsigma)* (-4.0*r.x*r.d2fdx2 - 5.0*r.t*r.d2fdxt - 5.0*r.u*r.d2fdxu); v2sigmalapl[ks] = -x_factor_c*r.x/(2.0*sfact2*lsigma*rho1D)*r.d2fdxu; v2sigmatau[ks] = -x_factor_c*r.x/(2.0*sfact2*lsigma*rho1D)*r.d2fdxt; } } } if(zk != NULL) *zk /= dens; /* we want energy per particle */ end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; tau += p->n_tau; lapl += p->n_lapl; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; vtau += p->n_vtau; vlapl += p->n_vlapl; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2sigma2 += p->n_v2sigma2; v2tau2 += p->n_v2tau2; v2lapl2 += p->n_v2lapl2; v2rhosigma += p->n_v2rhosigma; v2rhotau += p->n_v2rhotau; v2rholapl += p->n_v2rholapl; v2sigmatau += p->n_v2sigmatau; v2sigmalapl += p->n_v2sigmalapl; v2lapltau += p->n_v2lapltau; } } } libxc-2.0.2/src/hyb_gga_xc_b1wc.c0000644000100100017530000001271712167202400013470 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_B1WC 412 /* Becke 1-parameter mixture of WC and PBE */ #define XC_HYB_GGA_XC_B1LYP 416 /* Becke 1-parameter mixture of B88 and LYP */ #define XC_HYB_GGA_XC_B1PW91 417 /* Becke 1-parameter mixture of B88 and PW91 */ #define XC_HYB_GGA_XC_mPW1PW 418 /* Becke 1-parameter mixture of mPW91 and PW91 */ #define XC_HYB_GGA_XC_mPW1K 405 /* mixture of mPW91 and PW91 optimized for kinetics */ #define XC_HYB_GGA_XC_BHANDH 435 /* Becke half-and-half */ #define XC_HYB_GGA_XC_BHANDHLYP 436 /* Becke half-and-half with B88 exchange*/ void XC(hyb_gga_xc_b1wc_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_WC, XC_GGA_C_PBE}; static FLOAT funcs_coef[2] = {1.0 - 0.16, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.16; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b1wc) = { XC_HYB_GGA_XC_B1WC, XC_EXCHANGE_CORRELATION, "B1WC", XC_FAMILY_HYB_GGA, "DI Bilc, R Orlando, R Shaltaf, G-M Rignanese, J Iniguez, and Ph Ghosez, Phys. Rev. B 77, 165107 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b1wc_init), NULL, NULL, NULL }; void XC(hyb_gga_xc_b1lyp_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b1lyp) = { XC_HYB_GGA_XC_B1LYP, XC_EXCHANGE_CORRELATION, "B1LYP", XC_FAMILY_HYB_GGA, "C. Adamo, V. Barone, Chem. Phys. Lett. 274, 242 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b1lyp_init), NULL, NULL, NULL }; void XC(hyb_gga_xc_b1pw91_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_GGA_C_PW91}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b1pw91) = { XC_HYB_GGA_XC_B1PW91, XC_EXCHANGE_CORRELATION, "B1PW91", XC_FAMILY_HYB_GGA, "C. Adamo, V. Barone, Chem. Phys. Lett. 274, 242 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b1pw91_init), NULL, NULL, NULL }; void XC(hyb_gga_xc_mpw1pw_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_GGA_C_PW91}; static FLOAT funcs_coef[2] = {1.0 - 0.25, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.25; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw1pw) = { XC_HYB_GGA_XC_mPW1PW, XC_EXCHANGE_CORRELATION, "mPW1PW", XC_FAMILY_HYB_GGA, "C. Adamo, V. Barone, J. Chem. Phys. 108, 664 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw1pw_init), NULL, NULL, NULL }; void XC(hyb_gga_xc_mpw1k_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_GGA_C_PW91}; static FLOAT funcs_coef[2] = {1.0 - 0.428, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.428; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw1k) = { XC_HYB_GGA_XC_mPW1K, XC_EXCHANGE_CORRELATION, "mPW1K", XC_FAMILY_HYB_GGA, "BJ Lynch, PL Fast, M Harris, DGJ Truhlar, Phys. Chem. A 104, 4811 (2000)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw1k_init), NULL, NULL, NULL }; void XC(hyb_gga_xc_bhandh_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_LDA_X, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {0.5, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.5; } const XC(func_info_type) XC(func_info_hyb_gga_xc_bhandh) = { XC_HYB_GGA_XC_BHANDH, XC_EXCHANGE_CORRELATION, "BHandH", XC_FAMILY_HYB_GGA, "AD Becke, J. Chem. Phys., 98 1372-77 (1993)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_bhandh_init), NULL, NULL, NULL }; void XC(hyb_gga_xc_bhandhlyp_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {0.5, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.5; } const XC(func_info_type) XC(func_info_hyb_gga_xc_bhandhlyp) = { XC_HYB_GGA_XC_BHANDHLYP, XC_EXCHANGE_CORRELATION, "BHandHLYP", XC_FAMILY_HYB_GGA, "AD Becke, J. Chem. Phys., 98 1372-77 (1993)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_bhandhlyp_init), NULL, NULL, NULL }; libxc-2.0.2/src/gga_x_mpbe.c0000644000100100017530000000342412167202400012545 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_MPBE 122 /* Adamo & Barone modification to PBE */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static FLOAT a = 0.157; static FLOAT c1 = 0.21951, c2 = -0.015; FLOAT ss, ss2, f0, df0, d2f0, f1; ss = X2S*x; ss2 = ss*ss; f1 = 1.0 + a*ss2; f0 = ss2/f1; *f = 1.0 + c1*f0 + c2*f0*f0; if(order < 1) return; df0 = 2.0*ss/(f1*f1); *dfdx = X2S*(c1 + 2.0*c2*f0)*df0; if(order < 2) return; d2f0 = (2.0 - 6.0*a*ss*ss)/(f1*f1*f1); *d2fdx2 = X2S*X2S*((c1 + 2.0*c2*f0)*d2f0 + 2.0*c2*df0*df0); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_mpbe) = { XC_GGA_X_MPBE, XC_EXCHANGE, "Adamo & Barone modification to PBE", XC_FAMILY_GGA, "C Adamo and V Barone, J. Chem. Phys. 116, 5933 (2002)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_sogga11.c0000644000100100017530000000773012167202400013070 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_SOGGA11 151 /* Second-order generalized gradient approximation 2011 */ #define XC_HYB_GGA_X_SOGGA11_X 426 /* Hybrid based on SOGGA11 form */ static void gga_x_sogga11_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_X_SOGGA11: p->func = 0; break; case XC_HYB_GGA_X_SOGGA11_X: p->func = 1; p->cam_alpha = 0.4015; break; default: fprintf(stderr, "Internal error in gga_x_sogga11\n"); exit(1); } } void XC(gga_x_sogga11_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { const FLOAT kappa = 0.552; const FLOAT mu = 10.0/81.0; const FLOAT alpha = mu*X2S*X2S/kappa; const FLOAT aa[][6] = { {0.50000, -2.95535, 15.7974, -91.1804, 96.2030, 0.18683}, /* SOGGA11 */ {0.50000, 5.37406, -5.94160, 12.7962, -18.8521, 8.78551} /* SOGGA11-X */ }; const FLOAT bb[][6] = { {0.50000, 3.50743, -12.9523, 49.7870, -33.2545, -11.1396}, /* SOGGA11 */ {0.50000, -4.82197, 5.40713, -4.10014, -6.27393, 6.62678} /* SOGGA11-X */ }; FLOAT f0, df0, d2f0, den0, den1, t0, t1, f1, df1, d2f1; den0 = -1.0/(1.0 + alpha*x*x); f0 = 1.0 + den0; den1 = -exp(-alpha*x*x); f1 = 1.0 + den1; *f = aa[p->func][0] + f0*(aa[p->func][1] + f0*(aa[p->func][2] + f0*(aa[p->func][3] + f0*(aa[p->func][4] + f0*aa[p->func][5])))) + bb[p->func][0] + f1*(bb[p->func][1] + f1*(bb[p->func][2] + f1*(bb[p->func][3] + f1*(bb[p->func][4] + f1*bb[p->func][5])))); if(order < 1) return; df0 = 2.0*alpha*x*den0*den0; df1 = -2.0*alpha*x*den1; t0 = aa[p->func][1] + f0*(2.0*aa[p->func][2] + f0*(3.0*aa[p->func][3] + f0*(4.0*aa[p->func][4] + f0*5.0*aa[p->func][5]))); t1 = bb[p->func][1] + f1*(2.0*bb[p->func][2] + f1*(3.0*bb[p->func][3] + f1*(4.0*bb[p->func][4] + f1*5.0*bb[p->func][5]))); *dfdx = df0*t0 + df1*t1; if(order < 2) return; d2f0 = 2.0*alpha*(3.0*alpha*x*x - 1.0)*den0*den0*den0; d2f1 = 2.0*alpha*(2.0*alpha*x*x - 1.0)*den1; *d2fdx2 = d2f0*t0 + d2f1*t1 + df0*df0*(2.0*aa[p->func][2] + f0*(6.0*aa[p->func][3] + f0*(12.0*aa[p->func][4] + f0*20.0*aa[p->func][5]))) + df1*df1*(2.0*bb[p->func][2] + f1*(6.0*bb[p->func][3] + f1*(12.0*bb[p->func][4] + f1*20.0*bb[p->func][5]))); } #define func XC(gga_x_sogga11_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_sogga11) = { XC_GGA_X_SOGGA11, XC_EXCHANGE, "Second-order generalized gradient approximation 2011", XC_FAMILY_GGA, "R Peverati, Y Zhao, and DG Truhlar, J. Phys. Chem. Lett. 2, 1911-1997 (2011)\n" "http://comp.chem.umn.edu/mfm/index.html", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-31, 1e-32, 0.0, 1e-32, gga_x_sogga11_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_hyb_gga_x_sogga11_x) = { XC_HYB_GGA_X_SOGGA11_X, XC_EXCHANGE, "Hybrid based on SOGGA11 form", XC_FAMILY_HYB_GGA, "R Peverati and DG Truhlar, J. Chem. Phys. 135, 191102 (2011)\n" "http://comp.chem.umn.edu/mfm/index.html", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-31, 1e-32, 0.0, 1e-32, gga_x_sogga11_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_c_optc.c0000644000100100017530000001306612167202377012562 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_OPTC 200 /* Optimized correlation functional of Cohen and Handy */ static void gga_c_optc_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); /* PW91 has always to be called polarized */ XC(func_init)(p->func_aux[0], XC_GGA_C_PW91, XC_POLARIZED); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static FLOAT c1 = 1.1015, c2 = 0.6625; FLOAT opz, omz, copz, comz, o_opz, o_copz, o_omz, o_comz; XC(gga_work_c_t) f_par[2], f_anti; opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; copz = CBRT(opz); comz = CBRT(omz); /* calculate the total part */ f_anti.order = r->order; f_anti.rs = r->rs; f_anti.zeta = r->zeta; f_anti.xt = r->xt; f_anti.xs[0] = r->xs[0]; f_anti.xs[1] = r->xs[1]; XC(gga_c_pw91_func) (p->func_aux[0], &f_anti); /* now the spin up */ if(opz > p->info->min_zeta){ f_par[0].order = r->order; f_par[0].rs = r->rs*M_CBRT2*copz; f_par[0].zeta = 1.0; f_par[0].xt = r->xs[0]; f_par[0].xs[0] = r->xs[0]; f_par[0].xs[1] = 0.0; XC(gga_c_pw91_func) (p->func_aux[0], &(f_par[0])); }else{ f_par[0].f = 0.0; if(r->order >= 1) f_par[0].dfdrs = f_par[0].dfdxt = f_par[0].dfdxs[0] = 0.0; if(r->order >= 2) f_par[0].d2fdrs2 = f_par[0].d2fdrsxt = f_par[0].d2fdrsxs[0] = f_par[0].d2fdxt2 = f_par[0].d2fdxtxs[0] = f_par[0].d2fdxs2[0] = 0.0; } /* now the spin down */ if(omz > p->info->min_zeta){ f_par[1].order = r->order; f_par[1].rs = r->rs*M_CBRT2*comz; f_par[1].zeta = -1.0; f_par[1].xt = r->xs[1]; f_par[1].xs[0] = 0.0; f_par[1].xs[1] = r->xs[1]; XC(gga_c_pw91_func) (p->func_aux[0], &(f_par[1])); }else{ f_par[1].f = 0.0; if(r->order >= 1) f_par[1].dfdrs = f_par[1].dfdxt = f_par[1].dfdxs[0] = 0.0; if(r->order >= 2) f_par[1].d2fdrs2 = f_par[1].d2fdrsxt = f_par[1].d2fdrsxs[1] = f_par[1].d2fdxt2 = f_par[1].d2fdxtxs[1] = f_par[1].d2fdxs2[2] = 0.0; } /* now we add everything */ r->f = c1*f_anti.f + (c2 - c1)*(f_par[0].f + f_par[1].f); if(r->order < 1) return; if(opz >= p->info->min_zeta){ o_opz = 1.0/opz; o_copz = 1.0/copz; }else o_opz = o_copz = 0.0; if(omz >= p->info->min_zeta){ o_omz = 1.0/omz; o_comz = 1.0/comz; }else o_omz = o_comz = 0.0; r->dfdrs = c1*f_anti.dfdrs + (c2 - c1)*M_CBRT2*(f_par[0].dfdrs*copz + f_par[1].dfdrs*comz); r->dfdz = c1*f_anti.dfdz + (c2 - c1)*M_CBRT2*r->rs/3.0*(f_par[0].dfdrs*o_copz*o_copz - f_par[1].dfdrs*o_comz*o_comz); r->dfdxt = c1*f_anti.dfdxt; r->dfdxs[0] = c1*f_anti.dfdxs[0] + (c2 - c1)*(f_par[0].dfdxt + f_par[0].dfdxs[0]); r->dfdxs[1] = c1*f_anti.dfdxs[1] + (c2 - c1)*(f_par[1].dfdxt + f_par[1].dfdxs[1]); if(r->order < 2) return; r->d2fdrs2 = c1*f_anti.d2fdrs2 + (c2 - c1)*M_CBRT2*M_CBRT2*(f_par[0].d2fdrs2*copz*copz + f_par[1].d2fdrs2*comz*comz); r->d2fdrsz = c1*f_anti.d2fdrsz + (c2 - c1)*M_CBRT2/3.0* (f_par[0].dfdrs*o_copz*o_copz - f_par[1].dfdrs*o_comz*o_comz + M_CBRT2*(f_par[0].d2fdrs2*o_copz - f_par[1].d2fdrs2*o_comz)); r->d2fdrsxt = c1*f_anti.d2fdrsxt; r->d2fdrsxs[0] = c1*f_anti.d2fdrsxs[0] + (c2 - c1)*M_CBRT2*(f_par[0].d2fdrsxt + f_par[0].d2fdrsxs[0])*copz; r->d2fdrsxs[1] = c1*f_anti.d2fdrsxs[1] + (c2 - c1)*M_CBRT2*(f_par[1].d2fdrsxt + f_par[1].d2fdrsxs[1])*comz; r->d2fdz2 = c1*f_anti.d2fdz2 + (c2 - c1)*M_CBRT2*r->rs/3.0* (-2.0/3.0*(f_par[0].dfdrs*o_opz*o_copz*o_copz + f_par[1].dfdrs*o_omz*o_comz*o_comz) + M_CBRT2*r->rs/3.0*(f_par[0].d2fdrs2*o_opz*o_copz + f_par[1].d2fdrs2*o_omz*o_omz)); r->d2fdzxt = c1*f_anti.d2fdzxt; r->d2fdzxs[0] = c1*f_anti.d2fdzxs[0] + (c2 - c1)*M_CBRT2*r->rs/3.0*(f_par[0].d2fdrsxt + f_par[0].d2fdrsxs[0])*o_copz*o_copz; r->d2fdzxs[1] = c1*f_anti.d2fdzxs[1] + (c2 - c1)*M_CBRT2*r->rs/3.0*(f_par[1].d2fdrsxt + f_par[1].d2fdrsxs[1])*o_comz*o_comz; r->d2fdxt2 = c1*f_anti.d2fdxt2; r->d2fdxtxs[0] = c1*f_anti.d2fdxtxs[0]; r->d2fdxtxs[1] = c1*f_anti.d2fdxtxs[1]; r->d2fdxs2[0] = c1*f_anti.d2fdxs2[0] + (c2 - c1)*(f_par[0].d2fdxt2 + 2.0*f_par[0].d2fdxtxs[0] + f_par[0].d2fdxs2[0]); r->d2fdxs2[1] = c1*f_anti.d2fdxs2[1]; r->d2fdxs2[2] = c1*f_anti.d2fdxs2[2] + (c2 - c1)*(f_par[1].d2fdxt2 + 2.0*f_par[1].d2fdxtxs[1] + f_par[1].d2fdxs2[2]); } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_optc) = { XC_GGA_C_OPTC, XC_CORRELATION, "Optimized correlation functional of Cohen and Handy", XC_FAMILY_GGA, "AJ Cohen and NC Handy, Mol. Phys. 99, 607-615 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-26, 1e-32, 0.0, 1e-32, gga_c_optc_init, NULL, NULL, work_gga_c, }; libxc-2.0.2/src/get_funcs.pl0000755000100100017530000000517112167202377012644 00000000000000#!/usr/bin/env perl # Copyright (C) 2006-2007 M.A.L. Marques # # This program is free software; you can redistribute it and/or modify # it under the terms of the GNU Lesser General Public License as published by # the Free Software Foundation; either version 3 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the # GNU Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public License # along with this program; if not, write to the Free Software # Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA $srcdir = shift; $top_builddir = shift; $builddir = "$top_builddir/src"; my @funcs = ("lda", "gga", "hyb_gga", "mgga", "hyb_mgga"); $s0 = ""; $s3 = ""; $s4 = ""; $s5 = ""; foreach $func (@funcs){ undef %deflist_f; undef %deflist_c; read_file($srcdir, $func); $s1 = ""; $s2 = ""; foreach $key (sort { $a <=> $b } keys %deflist_f) { $s0 .= sprintf "%s %-20s %3s /*%-60s*/\n", "#define ", $deflist_f{$key}, $key, $deflist_c{$key}; $t = $deflist_f{$key}; $t =~ s/XC_(.*)/\L$1/; $s4 .= ",\n" if($s4); $s4 .= sprintf "{\"%s\", %d}", $t, $key; $s3 .= sprintf " %s %-20s = %3s ! %s\n", "integer, parameter ::", $deflist_f{$key}, $key, $deflist_c{$key}; $s1 .= "extern XC(func_info_type) XC(func_info_$t);\n"; $s2 .= " &XC(func_info_$t),\n"; } open(OUT, ">$builddir/funcs_$func.c"); print OUT <$builddir/funcs_key.c"); print OUT <$builddir/xc_funcs.h"); print OUT $s0; print $so; close OUT; open(OUT, ">$builddir/libxc_funcs.f90"); print OUT <){ if(/#define\s+(XC_${TYPE}_\S+)\s+(\S+)\s+\/\*(.*)\*\//){ $deflist_f{$2} = $1; $deflist_c{$2} = $3; } } close(IN); } closedir DIR; } libxc-2.0.2/src/mgga_c_bc95.c0000644000100100017530000000655012167202400012517 00000000000000/* Copyright (C) 2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_BC95 240 /* Becke correlation 95 */ static void mgga_c_bc95_init(XC(func_type) *p) { assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, XC_POLARIZED); } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static const FLOAT sign[2] = {1.0, -1.0}; static const FLOAT css = 0.038, copp = 0.0031; XC(lda_work_t) LDA[3]; FLOAT opz, dd, g, g2, dgdxs, ddddxs, ddddts; int is; /* first we get the parallel and perpendicular LDAS */ XC(lda_stoll) (pt->func_aux[0], r->dens, r->zeta, r->order, LDA); /* initialize to zero */ r->f = 0.0; if(r->order >= 1){ r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = r->dfdxt = 0.0; r->dfdus[0] = r->dfdus[1] = r->dfdts[0] = r->dfdts[1] = 0.0; } if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = r->d2fdxtxs[1] = r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } /* now we calculate the g functions for exchange and parallel correlation */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(r->dens*opz < 2.0*pt->info->min_dens) continue; g = 1.0 + css*r->xs[is]*r->xs[is]; g2 = g*g; dd = (r->ts[is] - r->xs[is]*r->xs[is]/8.0)/K_FACTOR_C; r->f += LDA[is].zk*dd/g2; if(r->order < 1) continue; dgdxs = 2.0*css*r->xs[is]; ddddxs = -r->xs[is]/(4.0*K_FACTOR_C); ddddts = 1.0/K_FACTOR_C; r->dfdrs += LDA[is].dedrs*dd/g2; r->dfdz += LDA[is].dedz *dd/g2; r->dfdxs[is] += LDA[is].zk*(ddddxs*g - 2.0*dd*dgdxs)/(g*g2); r->dfdts[is] += LDA[is].zk*ddddts/g2; } /* and now we add the opposite-spin contribution */ g = 1.0 + copp*(r->xs[0]*r->xs[0] + r->xs[1]*r->xs[1]); g2 = g*g; r->f += LDA[2].zk/g; if(r->order < 1) return; r->dfdrs += LDA[2].dedrs/g; r->dfdz += LDA[2].dedz/g; r->dfdxs[0] += -LDA[2].zk*2.0*copp*r->xs[0]/g2; r->dfdxs[1] += -LDA[2].zk*2.0*copp*r->xs[1]/g2; } #include "work_mgga_c.c" XC(func_info_type) XC(func_info_mgga_c_bc95) = { XC_MGGA_C_BC95, XC_CORRELATION, "Becke correlation 95", XC_FAMILY_MGGA, "AD Becke, J. Chem. Phys. 104, 1040 (1996)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_c_bc95_init, NULL, NULL, NULL, work_mgga_c, }; libxc-2.0.2/src/gga_xc_b97.c0000644000100100017530000005124712167202400012374 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_HCTH_93 161 /* HCTH functional fitted to 93 molecules */ #define XC_GGA_XC_HCTH_120 162 /* HCTH functional fitted to 120 molecules */ #define XC_GGA_XC_HCTH_147 163 /* HCTH functional fitted to 147 molecules */ #define XC_GGA_XC_HCTH_407 164 /* HCTH functional fitted to 407 molecules */ #define XC_GGA_XC_B97 167 /* Becke 97 */ #define XC_GGA_XC_B97_1 168 /* Becke 97-1 */ #define XC_GGA_XC_B97_2 169 /* Becke 97-2 */ #define XC_GGA_XC_B97_D 170 /* Grimme functional to be used with C6 vdW term */ #define XC_GGA_XC_B97_K 171 /* Boese-Martin for Kinetics */ #define XC_GGA_XC_B97_3 172 /* Becke 97-3 */ #define XC_GGA_XC_SB98_1a 176 /* Schmider-Becke 98 parameterization 1a */ #define XC_GGA_XC_SB98_1b 177 /* Schmider-Becke 98 parameterization 1b */ #define XC_GGA_XC_SB98_1c 178 /* Schmider-Becke 98 parameterization 1c */ #define XC_GGA_XC_SB98_2a 179 /* Schmider-Becke 98 parameterization 2a */ #define XC_GGA_XC_SB98_2b 180 /* Schmider-Becke 98 parameterization 2b */ #define XC_GGA_XC_SB98_2c 181 /* Schmider-Becke 98 parameterization 2c */ #define XC_GGA_XC_HCTH_A 97 /* HCTH-A */ #define XC_GGA_XC_B97_GGA1 96 /* Becke 97 GGA-1 */ #define XC_GGA_XC_HCTH_P14 95 /* HCTH p=1/4 */ #define XC_GGA_XC_HCTH_P76 94 /* HCTH p=7/6 */ #define XC_GGA_XC_HCTH_407P 93 /* HCTH/407+ */ static const FLOAT b97_params[][3][5] = { { /* HCTH/93 */ {1.09320, -0.744056, 5.59920, -6.78549, 4.49357}, /* X */ {0.222601, -0.0338622, -0.0125170, -0.802496, 1.55396}, /* Css */ {0.729974, 3.35287, -11.5430, 8.08564, -4.47857} /* Cab */ }, { /* HCTH/120 */ {1.09163, -0.747215, 5.07833, -4.10746, 1.17173}, /* X */ {0.489508, -0.260699, 0.432917, -1.99247, 2.48531}, /* Css */ {0.514730, 6.92982, -24.7073, 23.1098, -11.3234 } /* Cab */ }, { /* HCTH/147 */ {1.09025, -0.799194, 5.57212, -5.86760, 3.04544 }, /* X */ {0.562576, 0.0171436, -1.30636, 1.05747, 0.885429}, /* Css */ {0.542352, 7.01464, -28.3822, 35.0329, -20.4284 }, /* Cab */ }, { /* HCTH/407 */ {1.08184, -0.518339, 3.42562, -2.62901, 2.28855}, /* X */ {1.18777, -2.40292, 5.61741, -9.17923, 6.24798}, /* Css */ {0.589076, 4.42374, -19.2218, 42.5721, -42.0052 } /* Cab */ }, { /* Becke 97 */ {0.8094, 0.5073, 0.7481, 0.0, 0.0}, /* X */ {0.1737, 2.3487, -2.4868, 0.0, 0.0}, /* Css */ {0.9454, 0.7471, -4.5961, 0.0, 0.0} /* Cab */ }, { /* Becke 97-1 */ {0.789518, 0.573805, 0.660975, 0.0, 0.0}, /* X */ {0.0820011, 2.71681, -2.87103, 0.0, 0.0}, /* Css */ {0.955689, 0.788552, -5.47869, 0.0, 0.0} /* Cab */ }, { /* Becke 97-2 */ {0.827642, 0.0478400, 1.76125, 0.0, 0.0}, /* X */ {0.585808, -0.691682, 0.394796, 0.0, 0.0}, /* Css */ {0.999849, 1.40626, -7.44060, 0.0, 0.0} /* Cab */ }, { /* Becke 97-D */ {1.08662, -0.52127, 3.25429, 0.0, 0.0}, /* X */ {0.22340, -1.56208, 1.94293, 0.0, 0.0}, /* Css */ {0.69041, 6.30270, -14.9712, 0.0, 0.0} /* Cab */ }, { /* Becke 97-K */ {0.507863, 1.46873, -1.51301, 0.0, 0.0}, /* X */ {0.12355, 2.65399, -3.20694, 0.0, 0.0}, /* Css */ {1.58613, -6.20977, 6.46106, 0.0, 0.0} /* Cab */ }, { /* Becke 97-3 */ { 0.7334648, 0.2925270, 3.338789, -10.51158, 10.60907}, /* X */ { 0.5623649, -1.322980, 6.359191, -7.464002, 1.827082}, /* Css */ { 1.133830, -2.811967, 7.431302, -1.969342, -11.74423} /* Cab */ }, { /* SB98-1a */ { 0.845975, 0.228183, 0.749949, 0.0, 0.0}, /* X */ {-0.817637, -0.054676, 0.592163, 0.0, 0.0}, /* Css */ { 0.975483, 0.398379, -3.73540, 0.0, 0.0} /* Cab */ }, { /* SB98-1b */ { 0.800103, -0.084192, 1.47742, 0.0, 0.0}, /* X */ { 1.44946, -2.37073, 2.13564, 0.0, 0.0}, /* Css */ { 0.977621, 0.931199, -4.76973, 0.0, 0.0} /* Cab */ }, { /* SB98-1c */ { 0.810936, 0.496090, 0.772385, 0.0, 0.0}, /* X */ { 0.262077, 2.12576, -2.30465, 0.0, 0.0}, /* Css */ { 0.939269, 0.898121, -4.91276, 0.0, 0.0} /* Cab */ }, { /* SB98-2a */ { 0.749200, 0.402322, 0.620779, 0.0, 0.0}, /* X */ { 1.26686, 1.67146, -1.22565, 0.0, 0.0}, /* Css */ { 0.964641, 0.050527, -3.01966, 0.0, 0.0} /* Cab */ }, { /* SB98-2b */ { 0.770587, 0.180767, 0.955246, 0.0, 0.0}, /* X */ { 0.170473, 1.24051, -0.862711, 0.0, 0.0}, /* Css */ { 0.965362, 0.863300, -4.61778, 0.0, 0.0} /* Cab */ }, { /* SB98-2c */ { 0.790194, 0.400271, 0.832857, 0.0, 0.0}, /* X */ {-0.120163, 2.82332, -2.59412, 0.0, 0.0}, /* Css */ { 0.934715, 1.14105, -5.33398, 0.0, 0.0} /* Cab */ }, { /* HCTH-A */ { 1.09878, -2.51173, 0.0156233, 0.0, 0.0}, /* X */ { 0.0136823, 0.268920, -0.550769, 1.03947, 0.0}, /* Css */ { 0.836897, 1.72051, -2.78498, -4.57504, 0.0} /* Cab */ }, { /* B97 GGA-1 */ { 1.1068, -0.8765, 4.2639, 0.0, 0.0}, /* X */ { 0.4883, -2.117, 2.3235, 0.0, 0.0}, /* Css */ { 0.7961, 5.7060, -14.9820, 0.0, 0.0} /* Cab */ }, { /* HCTH p=1/4 */ { 1.03161, -0.360781, 3.51994, -4.95944, 2.41165}, /* X */ { 2.82414, 0.0318843, -1.78512, 2.39795, -0.876909}, /* Css */ { 0.0821827, 4.56466, -13.5529, 13.3820, -3.17493} /* Cab */ }, { /* HCTH p=7/6 */ { 1.16525, -0.583033, 2.51769, 3.81278, -5.45906}, /* X */ {-3.92143, -1.10098, -0.0914050, -0.859723, 2.07184}, /* Css */ { 0.192949, -5.73335, 50.8757, 135.475, 101.268} /* Cab */ }, { /* HCTH 407p */ { 1.08018, -0.4117, 2.4368, 1.3890, -1.3529}, /* X */ { 0.80302, -1.0479, 4.9807, -12.890, 9.6446}, /* Css */ { 0.73604, 3.0270, -10.075, 20.611, -29.418} /* Cab */ }, }; typedef struct{ const FLOAT (*cc)[5]; } gga_xc_b97_params; static void gga_xc_b97_init(XC(func_type) *p) { gga_xc_b97_params *params; assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW, XC_POLARIZED); assert(p->params == NULL); p->params = malloc(sizeof(gga_xc_b97_params)); params = (gga_xc_b97_params *)(p->params); switch(p->info->number){ case XC_GGA_XC_HCTH_93: p->func = 0; break; case XC_GGA_XC_HCTH_120: p->func = 1; break; case XC_GGA_XC_HCTH_147: p->func = 2; break; case XC_GGA_XC_HCTH_407: p->func = 3; break; case XC_GGA_XC_B97: p->func = 4; break; case XC_GGA_XC_B97_1: p->func = 5; break; case XC_GGA_XC_B97_2: p->func = 6; break; case XC_GGA_XC_B97_D: p->func = 7; break; case XC_GGA_XC_B97_K: p->func = 8; break; case XC_GGA_XC_B97_3: p->func = 9; break; case XC_GGA_XC_SB98_1a: p->func = 10; break; case XC_GGA_XC_SB98_1b: p->func = 11; break; case XC_GGA_XC_SB98_1c: p->func = 12; break; case XC_GGA_XC_SB98_2a: p->func = 13; break; case XC_GGA_XC_SB98_2b: p->func = 14; break; case XC_GGA_XC_SB98_2c: p->func = 15; break; case XC_GGA_XC_HCTH_A: p->func = 16; break; case XC_GGA_XC_B97_GGA1: p->func = 17; break; case XC_GGA_XC_HCTH_P14: p->func = 18; break; case XC_GGA_XC_HCTH_P76: p->func = 19; break; case XC_GGA_XC_HCTH_407P: p->func = 20; break; default: fprintf(stderr, "Internal error in gga_b97\n"); exit(1); break; } params->cc = b97_params[p->func]; } void XC(mgga_b97_func_g)(const FLOAT *cc, FLOAT gamma, FLOAT s, int order, FLOAT *g, FLOAT *dgds, FLOAT *d2gds2) { FLOAT s2, dd, x, dxds, d2xds2, dgdx, d2gdx2; s2 = s*s; dd = 1.0 + gamma*s2; x = gamma * s2/dd; *g = cc[0] + x*(cc[1] + x*(cc[2] + x*(cc[3] + x*cc[4]))); if(order < 1) return; dxds = gamma * 2.0*s/(dd*dd); dgdx = cc[1] + x*(2.0*cc[2] + x*(3.0*cc[3] + x*4.0*cc[4])); *dgds = dgdx*dxds; if(order < 2) return; d2gdx2 = 2.0*cc[2] + x*(6.0*cc[3] + x*12.0*cc[4]); d2xds2 = 2.0*gamma*(1.0 - 3.0*gamma*s2)/(dd*dd*dd); *d2gds2 = d2gdx2*dxds*dxds + dgdx*d2xds2; } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static const FLOAT sign[2] = {1.0, -1.0}; const FLOAT gamma[3] = {0.004, 0.2, 0.006}; XC(lda_work_t) LDA[3]; const gga_xc_b97_params *params; FLOAT cnst, ldax, x_avg; FLOAT fx, dfxdx, d2fxdx2, fcpar, dfcpardx, d2fcpardx2, fcper, dfcperdx, d2fcperdx2; FLOAT opz, opz13, dldaxdrs, dldaxdz, d2ldaxdrs2, d2ldaxdrsz, d2ldaxdz2, aux, aux12; FLOAT dx_avgdxs[2], d2x_avgdxs2[3]; int is, js; params = (gga_xc_b97_params *)(p->params); cnst = CBRT(4.0*M_PI/3.0); /* first we get the parallel and perpendicular LDAS */ XC(lda_stoll) (p->func_aux[0], r->dens, r->zeta, r->order, LDA); /* initialize to zero */ r->f = 0.0; if(r->order >= 1){ r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = r->dfdxt = 0.0; } if(r->order >= 2){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = r->d2fdxt2 = 0.0; r->d2fdxtxs[0] = r->d2fdxtxs[1] = r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } /* now we calculate the g functions for exchange and parallel correlation */ for(is = 0; is < 2; is++){ opz = 1.0 + sign[is]*r->zeta; if(r->dens*opz < 2.0*p->info->min_dens) continue; XC(mgga_b97_func_g)(params->cc[0], gamma[0], r->xs[is], r->order, &fx, &dfxdx, &d2fxdx2); XC(mgga_b97_func_g)(params->cc[1], gamma[1], r->xs[is], r->order, &fcpar, &dfcpardx, &d2fcpardx2); opz13 = CBRT(opz); ldax = -X_FACTOR_C*opz*opz13/(2.0*M_CBRT2*cnst*r->rs); r->f += ldax*fx + LDA[is].zk*fcpar; if(r->order < 1) continue; dldaxdrs = -ldax/r->rs; dldaxdz = sign[is]*4.0*ldax/(3.0*opz); r->dfdrs += dldaxdrs*fx + LDA[is].dedrs*fcpar; r->dfdz += dldaxdz *fx + LDA[is].dedz *fcpar; r->dfdxs[is] += ldax*dfxdx + LDA[is].zk*dfcpardx; if(r->order < 2) continue; js = (is == 0) ? 0 : 2; d2ldaxdrs2 = -2.0*dldaxdrs/r->rs; d2ldaxdrsz = -dldaxdz/r->rs; d2ldaxdz2 = sign[is]*dldaxdz/(3.0*opz); r->d2fdrs2 += d2ldaxdrs2*fx + LDA[is].d2edrs2*fcpar; r->d2fdrsz += d2ldaxdrsz*fx + LDA[is].d2edrsz*fcpar; r->d2fdrsxs[is] += dldaxdrs*dfxdx + LDA[is].dedrs*dfcpardx; r->d2fdz2 += d2ldaxdz2*fx + LDA[is].d2edz2*fcpar; r->d2fdzxs[is] += dldaxdz*dfxdx + LDA[is].dedz*dfcpardx; r->d2fdxs2[js] += ldax*d2fxdx2 + LDA[is].zk*d2fcpardx2; } /* and now we add the opposite-spin contribution */ aux = r->xs[0]*r->xs[0] + r->xs[1]*r->xs[1]; aux12 = SQRT(aux); x_avg = aux12/M_SQRT2; XC(mgga_b97_func_g)(params->cc[2], gamma[2], x_avg, r->order, &fcper, &dfcperdx, &d2fcperdx2); r->f += LDA[2].zk*fcper; if(r->order < 1) return; dx_avgdxs[0] = r->xs[0]/(aux12*M_SQRT2); dx_avgdxs[1] = r->xs[1]/(aux12*M_SQRT2); r->dfdrs += LDA[2].dedrs*fcper; r->dfdz += LDA[2].dedz *fcper; r->dfdxs[0] += LDA[2].zk*dfcperdx*dx_avgdxs[0]; r->dfdxs[1] += LDA[2].zk*dfcperdx*dx_avgdxs[1]; if(r->order < 2) return; d2x_avgdxs2[0] = r->xs[1]*r->xs[1]/(aux*aux12*M_SQRT2); d2x_avgdxs2[1] = -r->xs[0]*r->xs[1]/(aux*aux12*M_SQRT2); d2x_avgdxs2[2] = r->xs[0]*r->xs[0]/(aux*aux12*M_SQRT2); r->d2fdrs2 += LDA[2].d2edrs2*fcper; r->d2fdrsz += LDA[2].d2edrsz*fcper; r->d2fdrsxs[0] += LDA[2].dedrs*dfcperdx*dx_avgdxs[0]; r->d2fdrsxs[1] += LDA[2].dedrs*dfcperdx*dx_avgdxs[1]; r->d2fdz2 += LDA[2].d2edz2*fcper; r->d2fdzxs[0] += LDA[2].dedz*dfcperdx*dx_avgdxs[0]; r->d2fdzxs[1] += LDA[2].dedz*dfcperdx*dx_avgdxs[1]; r->d2fdxs2[0] += LDA[2].zk*(d2fcperdx2*dx_avgdxs[0]*dx_avgdxs[0] + dfcperdx*d2x_avgdxs2[0]); r->d2fdxs2[1] += LDA[2].zk*(d2fcperdx2*dx_avgdxs[0]*dx_avgdxs[1] + dfcperdx*d2x_avgdxs2[1]); r->d2fdxs2[2] += LDA[2].zk*(d2fcperdx2*dx_avgdxs[1]*dx_avgdxs[1] + dfcperdx*d2x_avgdxs2[2]); } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_xc_b97) = { XC_GGA_XC_B97, XC_EXCHANGE_CORRELATION, "Becke 97", XC_FAMILY_GGA, "AD Becke, J. Chem. Phys. 107, 8554 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_b97_1) = { XC_GGA_XC_B97_1, XC_EXCHANGE_CORRELATION, "Becke 97-1", XC_FAMILY_GGA, "FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_b97_2) = { XC_GGA_XC_B97_2, XC_EXCHANGE_CORRELATION, "Becke 97-2", XC_FAMILY_GGA, "PJ Wilson, TJ Bradley, and DJ Tozer, J. Chem. Phys. 115, 9233 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_b97_d) = { XC_GGA_XC_B97_D, XC_EXCHANGE_CORRELATION, "Becke 97-D", XC_FAMILY_GGA, "S Grimme, J. Comput. Chem. 27, 1787 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_b97_k) = { XC_GGA_XC_B97_K, XC_EXCHANGE_CORRELATION, "Boese-Martin for Kinetics", XC_FAMILY_GGA, "AD Boese and JML Martin, J. Chem. Phys., Vol. 121, 3405 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_b97_3) = { XC_GGA_XC_B97_3, XC_EXCHANGE_CORRELATION, "Becke 97-3", XC_FAMILY_GGA, "TW Keal and DJ Tozer, J. Chem. Phys. 123, 121103 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_93) = { XC_GGA_XC_HCTH_93, XC_EXCHANGE_CORRELATION, "HCTH/93", XC_FAMILY_GGA, "FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_120) = { XC_GGA_XC_HCTH_120, XC_EXCHANGE_CORRELATION, "HCTH/120", XC_FAMILY_GGA, "AD Boese, NL Doltsinis, NC Handy, and M Sprik, J. Chem. Phys. 112, 1670 (2000)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_147) = { XC_GGA_XC_HCTH_147, XC_EXCHANGE_CORRELATION, "HCTH/147", XC_FAMILY_GGA, "AD Boese, NL Doltsinis, NC Handy, and M Sprik, J. Chem. Phys. 112, 1670 (2000)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_407) = { XC_GGA_XC_HCTH_407, XC_EXCHANGE_CORRELATION, "HCTH/407", XC_FAMILY_GGA, "AD Boese and NC Handy, J. Chem. Phys. 114, 5497 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_sb98_1a) = { XC_GGA_XC_SB98_1a, XC_EXCHANGE_CORRELATION, "SB98 (1a)", XC_FAMILY_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_sb98_1b) = { XC_GGA_XC_SB98_1b, XC_EXCHANGE_CORRELATION, "SB98 (1b)", XC_FAMILY_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_sb98_1c) = { XC_GGA_XC_SB98_1c, XC_EXCHANGE_CORRELATION, "SB98 (1c)", XC_FAMILY_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_sb98_2a) = { XC_GGA_XC_SB98_2a, XC_EXCHANGE_CORRELATION, "SB98 (2a)", XC_FAMILY_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_sb98_2b) = { XC_GGA_XC_SB98_2b, XC_EXCHANGE_CORRELATION, "SB98 (2b)", XC_FAMILY_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_sb98_2c) = { XC_GGA_XC_SB98_2c, XC_EXCHANGE_CORRELATION, "SB98 (2c)", XC_FAMILY_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_a) = { XC_GGA_XC_HCTH_A, XC_EXCHANGE_CORRELATION, "HCTH-A", XC_FAMILY_GGA, "FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_b97_gga1) = { XC_GGA_XC_B97_GGA1, XC_EXCHANGE_CORRELATION, "Becke 97 GGA-1", XC_FAMILY_GGA, "AJ Cohen and NC Handy, Chem. Phys. Lett. 316, 160-166 (2000)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_p14) = { XC_GGA_XC_HCTH_P14, XC_EXCHANGE_CORRELATION, "HCTH p=1/4", XC_FAMILY_GGA, "G Menconi, PJ Wilson, and DJ Tozer, J. Chem. Phys. 114, 3958 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_p76) = { XC_GGA_XC_HCTH_P76, XC_EXCHANGE_CORRELATION, "HCTH p=1/4", XC_FAMILY_GGA, "G Menconi, PJ Wilson, and DJ Tozer, J. Chem. Phys. 114, 3958 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_hcth_407p) = { XC_GGA_XC_HCTH_407P, XC_EXCHANGE_CORRELATION, "HCTH/407+", XC_FAMILY_GGA, "AD Boese, A Chandra, JML Martin, and Dominik Marx, J. Chem. Phys. 119, 5965 (2003)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-23, 1e-32, 0.0, 1e-32, gga_xc_b97_init, NULL, NULL, work_gga_c }; libxc-2.0.2/src/xc_f.c0000644000100100017530000002351412167202400011376 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "config.h" #ifdef HAVE_FORTRAN #include "xc.h" #include "string_f.h" /* version */ void XC_FC_FUNC(f90_version, F90_VERSION) (int *major, int *minor) { XC(version)(major, minor); } /* info */ CC_FORTRAN_INT XC_FC_FUNC(f90_info_number, F90_INFO_NUMBER) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->number; } CC_FORTRAN_INT XC_FC_FUNC(f90_info_kind, F90_INFO_KIND) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->kind; } void XC_FC_FUNC(f90_info_name, F90_INFO_NAME) (void **info, STR_F_TYPE s STR_ARG1) { TO_F_STR1(((XC(func_info_type) *)(*info))->name, s); } CC_FORTRAN_INT XC_FC_FUNC(f90_info_family, F90_INFO_FAMILY) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->family; } CC_FORTRAN_INT XC_FC_FUNC(f90_info_flags, F90_INFO_FLAGS) (void **info) { return (CC_FORTRAN_INT) ((XC(func_info_type) *)(*info))->flags; } void XC_FC_FUNC(f90_info_refs, F90_INFO_REFS) (void **info, CC_FORTRAN_INT *number, char **s, STR_F_TYPE ref_f STR_ARG1) { char *c, ref[256]; /* hopefully no ref is longer than 256 characters ;) */ XC(func_info_type) *func_p = (XC(func_info_type) *)(*info); if(*number == 0) *s = func_p->refs; if(*s == NULL || **s == '\0'){ *number = -1; return; } for(c=ref; **s!='\0' && **s!='\n'; (*s)++, c++) *c = **s; *c = '\0'; if(**s=='\n') (*s)++; TO_F_STR1(ref, ref_f); (*number)++; fflush(stdout); } /* functionals */ CC_FORTRAN_INT XC_FC_FUNC(f90_family_from_id, F90_FAMILY_FROM_ID) (CC_FORTRAN_INT *functional) { return (CC_FORTRAN_INT) XC(family_from_id)((int) (*functional), NULL, NULL); } /* Standard initialization */ void XC_FC_FUNC(f90_func_init, F90_FUNC_INIT) (void **p, void **info, CC_FORTRAN_INT *functional, CC_FORTRAN_INT *nspin) { XC(func_type) *func_p; func_p = (XC(func_type) *)malloc(sizeof(XC(func_type))); XC(func_init)(func_p, (int) (*functional), (int) (*nspin)); *p = (void *) func_p; *info = (void *)(func_p->info); } void XC_FC_FUNC(f90_func_end, F90_FUNC_END) (void **p) { XC(func_end)((XC(func_type) *)(*p)); free(*p); *p = NULL; } /* LDAs */ void XC_FC_FUNC(f90_lda, F90_LDA) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3) { XC(lda)((XC(func_type) *)(*p), *np, rho, zk, vrho, v2rho2, v3rho3); } void XC_FC_FUNC(f90_lda_exc, F90_LDA_EXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *zk) { XC(lda)((XC(func_type) *)(*p), *np, rho, zk, NULL, NULL, NULL); } void XC_FC_FUNC(f90_lda_exc_vxc, F90_LDA_EXC_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *zk, FLOAT *vrho) { XC(lda)((XC(func_type) *)(*p), *np, rho, zk, vrho, NULL, NULL); } void XC_FC_FUNC(f90_lda_vxc, F90_LDA_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *vrho) { XC(lda)((XC(func_type) *)(*p), *np, rho, NULL, vrho, NULL, NULL); } void XC_FC_FUNC(f90_lda_fxc, F90_LDA_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *v2rho2) { XC(lda)((XC(func_type) *)(*p), *np, rho, NULL, NULL, v2rho2, NULL); } void XC_FC_FUNC(f90_lda_kxc, F90_LDA_KXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *v3rho3) { XC(lda)((XC(func_type) *)(*p), *np, rho, NULL, NULL, NULL, v3rho3); } /* Now come some special initializations */ /* parameter of LDA_1D */ void XC_FC_FUNC(f90_lda_x_1d_set_par, F90_LDA_X_1D_SET_PAR) (void **p, CC_FORTRAN_INT *interaction, FLOAT *bb) { XC(lda_x_1d_set_params)((XC(func_type) *)(*p), *interaction, *bb); } /* parameter of Xalpha */ void XC_FC_FUNC(f90_lda_c_xalpha_set_par, F90_LDA_C_XALPHA_SET_PAR) (void **p, FLOAT *alpha) { XC(lda_c_xalpha_set_params)((XC(func_type) *)(*p), *alpha); } /* relativistic option of LDA_X */ void XC_FC_FUNC(f90_lda_x_set_par, F90_LDA_X_SET_PAR) (void **p, FLOAT *alpha, CC_FORTRAN_INT *relativistic, FLOAT *omega) { XC(lda_x_set_params)((XC(func_type) *)(*p), *alpha, *relativistic, *omega); } /* parameter of CSC */ void XC_FC_FUNC(f90_lda_c_1d_csc_set_par, F90_LDA_C_1D_CSC_SET_PAR) (void **p, CC_FORTRAN_INT *interaction, FLOAT *bb) { XC(lda_c_1d_csc_set_params)((XC(func_type) *)(*p), *interaction, *bb); } /* parameter of PRM */ void XC_FC_FUNC(f90_lda_c_2d_prm_set_par, F90_LDA_C_2D_PRM_SET_PAR) (void **p, FLOAT *N) { XC(lda_c_2d_prm_set_params)((XC(func_type) *)(*p), *N); } /* GGAs */ void XC_FC_FUNC(f90_gga, F90_GGA) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2); } void XC_FC_FUNC(f90_gga_exc, F90_GGA_EXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *zk) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, zk, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_exc_vxc, F90_GGA_EXC_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, zk, vrho, vsigma, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_vxc, F90_GGA_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *vrho, FLOAT *vsigma) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, NULL, vrho, vsigma, NULL, NULL, NULL); } void XC_FC_FUNC(f90_gga_fxc, F90_GGA_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga)((XC(func_type) *)(*p), *np, rho, sigma, NULL, NULL, NULL, v2rho2, v2rhosigma, v2sigma2); } /* the van Leeuwen & Baerends functional is special */ void XC_FC_FUNC(f90_gga_lb_set_par, F90_GGA_LB_SET_PAR) (void **p, CC_FORTRAN_INT *modified, FLOAT *threshold, FLOAT *ip, FLOAT *qtot) { XC(gga_lb_set_params)((XC(func_type) *)(*p), *modified, *threshold, *ip, *qtot); } void XC_FC_FUNC(f90_gga_lb_modified, F90_GGA_LB_MODIFIED) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *r, FLOAT *vrho) { XC(gga_lb_modified)((XC(func_type) *)(*p), *np, rho, sigma, *r, vrho); } void XC_FC_FUNC(f90_gga_x_wpbeh_set_par, F90_GGA_X_WPBEH_SET_PAR) (void **p, FLOAT *omega) { XC(gga_x_wpbeh_set_params)((XC(func_type) *)(*p), *omega); } void XC_FC_FUNC(f90_hyb_gga_xc_hse_set_par, F90_HYB_GGA_XC_HSE_SET_PAR) (void **p, FLOAT *omega) { XC(hyb_gga_xc_hse_set_params)((XC(func_type) *)(*p), *omega); } void XC_FC_FUNC(f90_gga_x_hjs_set_par, F90_GGA_X_HJS_SET_PAR) (void **p, FLOAT *omega) { XC(gga_x_hjs_set_params)((XC(func_type) *)(*p), *omega); } void XC_FC_FUNC(f90_hyb_exx_coef, F90_HYB_EXX_COEF) (void **p, FLOAT *coef) { *coef = XC(hyb_exx_coef)((XC(func_type) *)(*p)); } /* meta-GGAs */ void XC_FC_FUNC(f90_mgga, F90_MGGA) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } void XC_FC_FUNC(f90_mgga_exc, F90_MGGA_EXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *zk) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, zk, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_mgga_exc_vxc, F90_MGGA_EXC_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_mgga_vxc, F90_MGGA_VXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, NULL, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } void XC_FC_FUNC(f90_mgga_fxc, F90_MGGA_FXC) (void **p, CC_FORTRAN_INT *np, FLOAT *rho, FLOAT *sigma, FLOAT *lapl, FLOAT *tau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga)((XC(func_type) *)(*p), *np, rho, sigma, lapl, tau, NULL, NULL, NULL, NULL, NULL, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } /* parameter of TP09 */ void XC_FC_FUNC(f90_mgga_x_tb09_set_par, F90_MGGA_X_TB09_SET_PAR) (void **p, FLOAT *cc) { XC(mgga_x_tb09_set_params)((XC(func_type) *)(*p), *cc); } #endif libxc-2.0.2/src/work_lda.c0000644000100100017530000001044412167202400012257 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /************************************************************************ This file is to be included in LDA functionals. As often these functionals are written as a function of rs and zeta, this routine performs the necessary conversions between this and a functional of rho. ************************************************************************/ #ifndef XC_DIMENSIONS #define XC_DIMENSIONS 3 #endif static void work_lda(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3) { XC(lda_work_t) r; int is, ip; FLOAT dens, drs, d2rs, d3rs; /* Wigner radius */ # if XC_DIMENSIONS == 1 const FLOAT cnst_rs = 0.5; # elif XC_DIMENSIONS == 2 const FLOAT cnst_rs = 0.56418958354775627928; /* = 1.0/sqrt(M_PI) */ # else /* three dimensions */ const FLOAT cnst_rs = 0.6203504908994000866; /* = POW(3.0/(4*M_PI), 1.0/3.0)*/ # endif r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(v3rho3 != NULL) r.order = 3; if(r.order < 0) return; for(ip = 0; ip < np; ip++){ XC(rho2dzeta)(p->nspin, rho, &dens, &r.zeta); if(dens < p->info->min_dens) goto end_ip_loop; r.rs[1] = cnst_rs*POW(dens, -1.0/XC_DIMENSIONS); r.rs[0] = SQRT(r.rs[1]); r.rs[2] = r.rs[1]*r.rs[1]; func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk = r.zk; if(r.order < 1) goto end_ip_loop; drs = -r.rs[1]/(XC_DIMENSIONS*dens); if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[0] = r.zk + dens*r.dedrs*drs; if(p->nspin == XC_POLARIZED){ vrho[1] = vrho[0] - (r.zeta + 1.0)*r.dedz; vrho[0] = vrho[0] - (r.zeta - 1.0)*r.dedz; } } if(r.order < 2) goto end_ip_loop; d2rs = -drs*(1.0 + XC_DIMENSIONS)/(XC_DIMENSIONS*dens); if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[0] = r.dedrs*(2.0*drs + dens*d2rs) + dens*r.d2edrs2*drs*drs; if(p->nspin == XC_POLARIZED){ FLOAT sign[3][2] = {{-1.0, -1.0}, {-1.0, +1.0}, {+1.0, +1.0}}; for(is=2; is>=0; is--){ v2rho2[is] = v2rho2[0] - r.d2edrsz*(2.0*r.zeta + sign[is][0] + sign[is][1])*drs + (r.zeta + sign[is][0])*(r.zeta + sign[is][1])*r.d2edz2/dens; } } } if(r.order < 3) goto end_ip_loop; d3rs = -d2rs*(1.0 + 2.0*XC_DIMENSIONS)/(XC_DIMENSIONS*dens); if(v3rho3 != NULL && (p->info->flags & XC_FLAGS_HAVE_KXC)){ v3rho3[0] = r.dedrs*(3.0*d2rs + dens*d3rs) + 3.0*r.d2edrs2*drs*(drs + dens*d2rs) + r.d3edrs3*dens*drs*drs*drs; if(p->nspin == XC_POLARIZED){ FLOAT sign[4][3] = {{-1.0, -1.0, -1.0}, {-1.0, -1.0, +1.0}, {-1.0, +1.0, +1.0}, {+1.0, +1.0, +1.0}}; for(is=3; is>=0; is--){ FLOAT ff; v3rho3[is] = v3rho3[0] - (2.0*r.zeta + sign[is][0] + sign[is][1])*(d2rs*r.d2edrsz + drs*drs*r.d3edrs2z); v3rho3[is] += (r.zeta + sign[is][0])*(r.zeta + sign[is][1])*(-r.d2edz2/dens + r.d3edrsz2*drs)/dens; ff = r.d2edrsz*(2.0*drs + dens*d2rs) + dens*r.d3edrs2z*drs*drs; ff += -2.0*r.d2edrsz*drs - r.d3edrsz2*(2.0*r.zeta + sign[is][0] + sign[is][1])*drs; ff += (r.zeta + sign[is][0])*(r.zeta + sign[is][1])*r.d3edz3/dens; ff += (2.0*r.zeta + sign[is][0] + sign[is][1])*r.d2edz2/dens; v3rho3[is] += -ff*(r.zeta + sign[is][2])/dens; } } } end_ip_loop: rho += p->n_rho; if(zk != NULL) zk += p->n_zk; if(vrho != NULL) vrho += p->n_vrho; if(v2rho2 != NULL) v2rho2 += p->n_v2rho2; if(v3rho3 != NULL) v3rho3 += p->n_v3rho3; } /* for(ip) */ } libxc-2.0.2/src/gga_x_b86.c0000644000100100017530000000340012167202377012230 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_B86 103 /* Becke 86 Xalfa,beta,gamma */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT beta = 0.0036/X_FACTOR_C; static const FLOAT gamma = 0.004; FLOAT f1, f2, df1, df2, d2f1, d2f2; f1 = beta*x*x; f2 = 1.0 + gamma*x*x; *f = 1.0 + f1/f2; if(order < 1) return; df1 = 2.0*beta *x; df2 = 2.0*gamma*x; *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f1 = 2.0*beta; d2f2 = 2.0*gamma; *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_b86) = { XC_GGA_X_B86, XC_EXCHANGE, "Becke 86", XC_FAMILY_GGA, "AD Becke, J. Chem. Phys 84, 4524 (1986)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-23, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/xc.h0000644000100100017530000002441312167202400011075 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _XC_H #define _XC_H #ifdef __cplusplus extern "C" { #endif #include #include "xc_config.h" #define XC_UNPOLARIZED 1 #define XC_POLARIZED 2 #define XC_NON_RELATIVISTIC 0 #define XC_RELATIVISTIC 1 #define XC_EXCHANGE 0 #define XC_CORRELATION 1 #define XC_EXCHANGE_CORRELATION 2 #define XC_KINETIC 3 #define XC_FAMILY_UNKNOWN -1 #define XC_FAMILY_LDA 1 #define XC_FAMILY_GGA 2 #define XC_FAMILY_MGGA 4 #define XC_FAMILY_LCA 8 #define XC_FAMILY_OEP 16 #define XC_FAMILY_HYB_GGA 32 #define XC_FAMILY_HYB_MGGA 64 /* flags that can be used in info.flags */ #define XC_FLAGS_HAVE_EXC (1 << 0) /* 1 */ #define XC_FLAGS_HAVE_VXC (1 << 1) /* 2 */ #define XC_FLAGS_HAVE_FXC (1 << 2) /* 4 */ #define XC_FLAGS_HAVE_KXC (1 << 3) /* 8 */ #define XC_FLAGS_HAVE_LXC (1 << 4) /* 16 */ #define XC_FLAGS_1D (1 << 5) /* 32 */ #define XC_FLAGS_2D (1 << 6) /* 64 */ #define XC_FLAGS_3D (1 << 7) /* 128 */ #define XC_FLAGS_HYB_CAM (1 << 8) /* 256 */ #define XC_FLAGS_STABLE (1 << 9) /* 512 */ #define XC_FLAGS_DEVELOPMENT (1 << 10) /* 1024 */ #define XC_TAU_EXPLICIT 0 #define XC_TAU_EXPANSION 1 /* This value was redefined as XC_GGA_X_LB, we define it here to keep compatibility. */ #define XC_GGA_XC_LB 160 void XC(version)(int *major, int *minor); struct XC(func_type); typedef struct{ int number; /* indentifier number */ int kind; /* XC_EXCHANGE, XC_CORRELATION, or XC_EXCHANGE_CORRELATION */ char *name; /* name of the functional, e.g. "PBE" */ int family; /* type of the functional, e.g. XC_FAMILY_GGA */ char *refs; /* references */ int flags; /* see above for a list of possible flags */ FLOAT min_dens; FLOAT min_grad; FLOAT min_tau; FLOAT min_zeta; void (*init)(struct XC(func_type) *p); void (*end) (struct XC(func_type) *p); void (*lda) (const struct XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3); void (*gga) (const struct XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2); void (*mgga)(const struct XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl_rho, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl_rho, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2tau2, FLOAT *v2lapl2, FLOAT *v2rhosigma, FLOAT *v2rhotau, FLOAT *v2rholapl, FLOAT *v2sigmatau, FLOAT *v2sigmalapl, FLOAT *v2taulapl); } XC(func_info_type); struct XC(func_type){ const XC(func_info_type) *info; /* all the information concerning this functional */ int nspin; /* XC_UNPOLARIZED or XC_POLARIZED */ int n_func_aux; /* how many auxiliary functions we need */ struct XC(func_type) **func_aux; /* most GGAs are based on a LDA or other GGAs */ FLOAT *mix_coef; /* coefficients for the mixing */ FLOAT cam_omega; /* range separation parameter for hybrids */ FLOAT cam_alpha; /* the Hartree-Fock mixing parameter for the hybrids */ FLOAT cam_beta; /* idem, but for the screened hybrid */ int func; /* Shortcut in case of several functionals sharing the same interface */ int n_rho, n_sigma, n_tau, n_lapl; /* spin dimensions of the arrays */ int n_zk; int n_vrho, n_vsigma, n_vtau, n_vlapl; int n_v2rho2, n_v2sigma2, n_v2tau2, n_v2lapl2, n_v2rhosigma, n_v2rhotau, n_v2rholapl, n_v2sigmatau, n_v2sigmalapl, n_v2lapltau; int n_v3rho3; void *params; /* this allows us to fix parameters in the functional */ }; typedef struct XC(func_type) XC(func_type); /* functionals */ int XC(functional_get_number)(const char *name); char *XC(functional_get_name)(int number); int XC(family_from_id)(int id, int *family, int *number); int XC(func_init)(XC(func_type) *p, int functional, int nspin); void XC(func_end)(XC(func_type) *p); #include "xc_funcs.h" int XC(lda_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin); void XC(lda_end) (XC(func_type) *p); void XC(lda) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3); void XC(lda_exc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk); void XC(lda_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho); void XC(lda_vxc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *vrho); void XC(lda_fxc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v2rho2); void XC(lda_kxc) (const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v3rho3); void XC(lda_x_set_params) (XC(func_type) *p, FLOAT alpha, int relativistic, FLOAT omega); void XC(lda_x_1d_set_params) (XC(func_type) *p, int interaction, FLOAT bb); void XC(lda_c_1d_csc_set_params) (XC(func_type) *p, int interaction, FLOAT bb); void XC(lda_c_xalpha_set_params) (XC(func_type) *p, FLOAT alpha); void XC(lda_c_2d_prm_set_params) (XC(func_type) *p, FLOAT N); void XC(lda_c_vwn_set_params) (XC(func_type) *p, int spin_interpolation); int XC(gga_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin); void XC(gga_end) (XC(func_type) *p); void XC(gga) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2); void XC(gga_exc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk); void XC(gga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma); void XC(gga_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *vrho, FLOAT *vsigma); void XC(gga_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2); void XC(gga_lb_modified) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT r, FLOAT *vrho); void XC(gga_x_b88_set_params) (XC(func_type) *p, FLOAT beta, FLOAT gamma); void XC(gga_x_pbe_set_params) (XC(func_type) *p, FLOAT kappa, FLOAT mu); void XC(gga_x_rpbe_set_params) (XC(func_type) *p, FLOAT kappa, FLOAT mu); void XC(gga_x_optx_set_params) (XC(func_type) *p, FLOAT a, FLOAT b, FLOAT gamma); void XC(gga_c_lyp_set_params) (XC(func_type) *p, FLOAT A, FLOAT B, FLOAT c, FLOAT d); void XC(gga_lb_set_params) (XC(func_type) *p, int modified, FLOAT threshold, FLOAT ip, FLOAT qtot); void XC(gga_k_tflw_set_params) (XC(func_type) *p, FLOAT gamma, FLOAT lambda, FLOAT N); void XC(gga_x_2d_b88_set_params) (XC(func_type) *p, FLOAT beta); void XC(gga_x_wpbeh_set_params) (XC(func_type) *p, FLOAT omega); void XC(gga_x_hjs_set_params) (XC(func_type) *p, FLOAT omega); void XC(hyb_gga_xc_hse_set_params)(XC(func_type) *p, FLOAT omega); void XC(gga_x_ityh_set_params) (XC(func_type) *p, int func_id, FLOAT omega); void XC(gga_x_ssb_sw_set_params) (XC(func_type) *p, FLOAT A, FLOAT B, FLOAT C, FLOAT D, FLOAT E); void XC(gga_x_kt_set_params) (XC(func_type) *p, FLOAT gamma, FLOAT delta); FLOAT XC(hyb_exx_coef)(const XC(func_type) *p); /* the meta-GGAs */ int XC(mgga_init)(XC(func_type) *p, const XC(func_info_type) *info, int nspin); void XC(mgga_end) (XC(func_type) *p); void XC(mgga) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau); void XC(mgga_exc) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk); void XC(mgga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau); void XC(mgga_vxc) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau); void XC(mgga_fxc) (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau); void XC(mgga_x_tb09_set_params)(XC(func_type) *p, FLOAT c); /* Functionals that are defined as mixtures of others */ void XC(mix_func) (const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau); #ifdef __cplusplus } #endif #endif libxc-2.0.2/src/lda_x.c0000644000100100017530000002626112167202400011550 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_X 1 /* Exchange */ #define XC_LDA_C_XALPHA 6 /* Slater Xalpha */ /* Slater's Xalpha functional (Exc = alpha Ex) Note: this is to be added to the exchange This correlation functional, added to the exchange functional, produces a total exchange-correlation functional, Exc, equal to 3/2 * alpha * Ex Setting alpha equal to one gives the *usual* Slater Xalpha functional, whereas alpha equal to 2/3 just leaves the exchange functional unchanged. */ /* Relativistic corrections */ /* A. K. Rajagopal, J. Phys. C 11, L943 (1978). A. H. MacDonald and S. H. Vosko, J. Phys. C 12, 2977 (1979). E. Engel, S. Keller, A. Facco Bonetti, H. Mueller, and R. M. Dreizler, Phys. Rev. A 52, 2750 (1995). */ /* Range separation */ /* J. Toulouse, A. Savin, H.-J. Flad, Int. J. of Quant. Chem. 100, 1047-1056 (2004). */ typedef struct{ FLOAT alpha; /* parameter for Xalpha functional */ int relativistic; /* use the relativistic version of the functional or not */ } XC(lda_x_params); static void lda_x_init(XC(func_type) *p) { assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(XC(lda_x_params))); /* exchange is equal to xalpha with a parameter of 4/3 */ XC(lda_x_set_params)(p, 4.0/3.0, XC_NON_RELATIVISTIC, 0.0); } static void lda_c_xalpha_init(XC(func_type) *p) { assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(XC(lda_x_params))); /* This gives the usual Xalpha functional */ XC(lda_x_set_params)(p, 1.0, XC_NON_RELATIVISTIC, 0.0); } void XC(lda_c_xalpha_set_params)(XC(func_type) *p, FLOAT alpha) { XC(lda_x_set_params)(p, alpha, XC_NON_RELATIVISTIC, 0.0); } void XC(lda_x_set_params)(XC(func_type) *p, FLOAT alpha, int relativistic, FLOAT omega) { XC(lda_x_params) *params; assert(p != NULL && p->params != NULL); params = (XC(lda_x_params) *) (p->params); params->alpha = 1.5*alpha - 1.0; params->relativistic = relativistic; p->cam_omega = omega; } /* interaction = 0 -> ERF interaction = 1 -> ERF_GAU see also J. Chem. Phys. 120, 8425 (2004) */ void XC(lda_x_attenuation_function)(int interaction, int order, FLOAT aa, FLOAT *f, FLOAT *df, FLOAT *d2f, FLOAT *d3f) { FLOAT aa2, aa3, auxa1, auxa2, auxa3; FLOAT bb, bb2, bb3, auxb1, auxb2; aa2 = aa*aa; aa3 = aa*aa2; auxa1 = M_SQRTPI*erf(1.0/(2.0*aa)); if(aa < 1.0e6) auxa2 = exp(-1.0/(4.0*aa2)) - 1.0; else auxa2 = -1.0/(4.0*aa2); auxa3 = 2.0*aa2*auxa2 + 0.5; *f = 1.0 - 8.0/3.0*aa*(auxa1 + 2.0*aa*(auxa2 - auxa3)); if(interaction == 1){ /* erfgau */ bb = aa/M_SQRT3; bb2 = bb*bb; bb3 = bb*bb2; auxb1 = M_SQRTPI*erf(1.0/(2.0*bb)); auxb2 = exp(-1.0/(4.0*bb2)); *f += 8.0/M_SQRT3*bb*(auxb1 - 6.0*bb + 16.0*bb3 + (2.0*bb - 16*bb3)*auxb2); } if(order < 1) return; *df = 8.0/3.0 * (4.0*aa - 2.0*(1.0 - 8.0*aa2)*aa*auxa2 - auxa1); if(interaction == 1) /* erfgau */ *df -= 8.0/3.0*(4.0*bb*(3.0 - 16.0*bb2 + (1.0 + 16.0*bb2)*auxb2) - auxb1); if(order < 2) return; *d2f = 16.0*(2.0 + (1.0 + 8.0*aa2)*auxa2); if(interaction == 1) /* erfgau */ *d2f -= 8.0/(3.0*M_SQRT3)*(12.0 - 192.0*bb2 + 3.0*(1.0/bb2 + 12.0 + 64.0*bb2)*auxb2); if(order < 3) return; *d3f = -256.0*aa + 8.0*(1.0 + 8.0*aa2 + 32.0*aa2*aa2)*(auxa2 + 1.0)/aa3; if(interaction == 1) /* erfgau */ *d3f -= 8.0/9.0*(-384.0*bb + 3.0*(1.0 + 8.0*bb2*(1.0 + bb2*(8.0 + bb2*32.0))*auxb2/(2.0*bb2*bb2*bb))); } static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT ax, omz, cbrtomz, opz, cbrtopz, fz, dfzdz, dfzdrs, d2fzdz2, d2fzdrsz, d2fzdrs2; FLOAT d3fzdz3, d3fzdrsz2, d3fzdrs2z, d3fzdrs3; FLOAT beta, beta2, beta4, beta6, f1, f1_3, f1_5, f2, f3; FLOAT phi, dphi, d2phi, d3phi, dphidbeta, d2phidbeta2, d3phidbeta3, dbetadrs, d2betadrs2, d3betadrs3; FLOAT zk_nr, dedrs_nr, dedz_nr, d2edrs2_nr, d2edrsz_nr, d2edz2_nr; XC(lda_x_params) *params; FLOAT a_cnst, fa_u, dfa_u, d2fa_u, d3fa_u, fa_d, dfa_d, d2fa_d, d3fa_d; assert(p->params != NULL); params = (XC(lda_x_params) *) (p->params); ax = -params->alpha*0.458165293283142893475554485052; /* -alpha * 3/4*POW(3/(2*M_PI), 2/3) */ if(p->nspin == XC_POLARIZED){ opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; cbrtopz = CBRT(opz); cbrtomz = CBRT(omz); } if(p->cam_omega == 0.0){ a_cnst = 0.0; fa_u = fa_d = 1.0; }else{ a_cnst = CBRT(4.0/(9.0*M_PI))*p->cam_omega/2.0; if(p->nspin == XC_UNPOLARIZED){ XC(lda_x_attenuation_function)(0, r->order, a_cnst*r->rs[1], &fa_u, &dfa_u, &d2fa_u, &d3fa_u); }else{ if(cbrtopz > 0.0) XC(lda_x_attenuation_function)(0, r->order, a_cnst*r->rs[1]/cbrtopz, &fa_u, &dfa_u, &d2fa_u, &d3fa_u); else fa_u = dfa_u = d2fa_u = d3fa_u = 0.0; if(cbrtomz > 0.0) XC(lda_x_attenuation_function)(0, r->order, a_cnst*r->rs[1]/cbrtomz, &fa_d, &dfa_d, &d2fa_d, &d3fa_d); else fa_d = dfa_d = d2fa_d = d3fa_d = 0.0; } } if(p->nspin == XC_UNPOLARIZED) fz = fa_u; else fz = 0.5*(opz*cbrtopz*fa_u + omz*cbrtomz*fa_d); r->zk = ax*fz/r->rs[1]; if(params->relativistic == XC_RELATIVISTIC){ beta = CBRT(9.0*M_PI/4.0)/(r->rs[1]*M_C); beta2 = beta*beta; f1 = SQRT(1.0 + beta2); f2 = asinh(beta); f3 = f1/beta - f2/beta2; phi = 1.0 - 3.0/2.0*f3*f3; zk_nr = r->zk; r->zk *= phi; } if(r->order < 1) return; r->dedrs = -ax/r->rs[2]; if(p->cam_omega == 0.0) dfa_u = dfa_d = 0.0; if(p->nspin == XC_POLARIZED){ dfzdz = 1.0/6.0*(4.0*cbrtopz*fa_u - 4.0*cbrtomz*fa_d - a_cnst*r->rs[1]*(dfa_u - dfa_d)); dfzdrs = 0.5*a_cnst*(opz*dfa_u + omz*dfa_d); }else{ dfzdrs = a_cnst*dfa_u; } r->dedrs = ax*(-fz/r->rs[2] + dfzdrs/r->rs[1]); if(p->nspin == XC_POLARIZED) r->dedz = ax*dfzdz/r->rs[1]; if(params->relativistic == XC_RELATIVISTIC){ beta4 = beta2*beta2; dphidbeta = 6.0/(beta4*beta)*(beta2 - beta*(2 + beta2)*f2/f1 + f2*f2); dbetadrs = -beta/r->rs[1]; dedrs_nr = r->dedrs; dphi = dphidbeta*dbetadrs; r->dedrs = r->dedrs*phi + zk_nr*dphi; if(p->nspin == XC_POLARIZED){ dedz_nr = r->dedz; r->dedz = r->dedz*phi; } } if(r->order < 2) return; if(p->cam_omega == 0.0) d2fa_u = d2fa_d = 0.0; if(p->nspin == XC_POLARIZED){ d2fzdrs2 = 0.5*a_cnst*a_cnst*(cbrtopz*cbrtopz*d2fa_u + cbrtomz*cbrtomz*d2fa_d); if(ABS(r->zeta) == 1.0){ d2fzdz2 = d2fzdrsz = FLT_MAX; }else{ d2fzdrsz = a_cnst/6.0*(3.0*(dfa_u - dfa_d) - a_cnst*r->rs[1]*(d2fa_u/cbrtopz - d2fa_d/cbrtomz)); d2fzdz2 = 1.0/18.0* (+ 4.0*(fa_u/(cbrtopz*cbrtopz) + fa_d/(cbrtomz*cbrtomz)) - 4.0*a_cnst*r->rs[1]*(dfa_u/opz + dfa_d/omz) + a_cnst*a_cnst*r->rs[2]*(d2fa_u/(opz*cbrtopz) + d2fa_d/(omz*cbrtomz))); } }else{ d2fzdrs2 = a_cnst*a_cnst*d2fa_u; } r->d2edrs2 = ax*(2.0*fz/(r->rs[1]*r->rs[2]) - 2.0*dfzdrs/r->rs[2] + d2fzdrs2/r->rs[1]); if(p->nspin == XC_POLARIZED){ r->d2edrsz = ax*(-dfzdz/r->rs[2] + d2fzdrsz/r->rs[1]); r->d2edz2 = ax*d2fzdz2/r->rs[1]; } if(params->relativistic == XC_RELATIVISTIC){ f1_3 = f1*f1*f1; d2phidbeta2 = -(beta2*f1*(5.0 + 4.0*beta2) - beta*(10.0 + 14.0*beta2 + 3.0*beta4)*f2 + 5.0*f1_3*f2*f2) * 6.0/(beta4*beta2*f1_3); d2betadrs2 = -2.0*dbetadrs/r->rs[1]; d2edrs2_nr = r->d2edrs2; d2phi = d2phidbeta2*dbetadrs*dbetadrs + dphidbeta*d2betadrs2; r->d2edrs2 = r->d2edrs2*phi + 2.0*dedrs_nr*dphi + zk_nr*d2phi; if(p->nspin == XC_POLARIZED){ d2edz2_nr = r->d2edz2; d2edrsz_nr = r->d2edrsz; r->d2edrsz = r->d2edrsz*phi + dedz_nr*dphi; r->d2edz2 = r->d2edz2*phi; } } if(r->order < 3) return; if(p->cam_omega == 0.0) d3fa_u = d3fa_d = 0.0; if(p->nspin == XC_POLARIZED){ d3fzdrs3 = 0.5*a_cnst*a_cnst*a_cnst*(cbrtopz*d3fa_u + cbrtomz*d3fa_d); if(ABS(r->zeta) == 1.0){ d3fzdz3 = d3fzdrs2z = d3fzdrsz2 = FLT_MAX; }else{ d3fzdrs2z = a_cnst*a_cnst/6.0* (2.0*(d2fa_u/cbrtopz - d2fa_d/cbrtomz) - a_cnst*r->rs[1]*(d3fa_u/(cbrtopz*cbrtopz) - d3fa_d/(cbrtomz*cbrtomz))); d3fzdrsz2 = 1.0/18.0* (-2.0*a_cnst*a_cnst*r->rs[1]*(d2fa_u/(opz*cbrtopz) + d2fa_d/(omz*cbrtomz)) +a_cnst*a_cnst*a_cnst*r->rs[2]*(d3fa_u/(opz*cbrtopz*cbrtopz) + d2fa_d/(omz*cbrtomz*cbrtomz))); d3fzdz3 = 1.0/54.0* (-8.0*(fa_u/(opz*cbrtopz*cbrtopz) - fa_d/(omz*cbrtomz*cbrtomz)) +8.0*a_cnst*r->rs[1]*(dfa_u/(opz*opz) - dfa_d/(omz*omz)) -a_cnst*a_cnst*a_cnst*r->rs[1]*r->rs[2]*(d3fa_u/(opz*opz*cbrtopz*cbrtopz) - d3fa_d/(omz*omz*cbrtomz*cbrtomz))); } }else d3fzdrs3 = a_cnst*a_cnst*a_cnst*d2fa_u; r->d3edrs3 = ax*(-6.0*fz/(r->rs[2]*r->rs[2]) + 6.0*dfzdrs/(r->rs[1]*r->rs[2]) -3.0*d2fzdrs2/r->rs[2] + d3fzdrs3/r->rs[1]); if(p->nspin == XC_POLARIZED){ r->d3edrs2z = ax*(2.0*dfzdz/(r->rs[1]*r->rs[2]) - 2.0*d2fzdrsz/r->rs[2] + d3fzdrs2z/r->rs[1]); r->d3edrsz2 = ax*(-d2fzdz2/r->rs[2]+ d3fzdrsz2/r->rs[1]); r->d3edz3 = ax*d3fzdz3/r->rs[1]; } if(params->relativistic == XC_RELATIVISTIC){ beta6 = beta4*beta2; f1_5 = f1_3*f1*f1; d3phidbeta3 = (beta2*f1*(30.0 + 52.0*beta2 + 19.0*beta4) - beta*f2*(60.0 + 142.0*beta2 + 97.0*beta4 + 12.0*beta6) + 30.0*f1_5*f2*f2) * 6.0/(beta6*beta*f1_5); d3betadrs3 = -3.0*d2betadrs2/r->rs[1]; d3phi = d3phidbeta3*dbetadrs*dbetadrs*dbetadrs + 3.0*d2phidbeta2*dbetadrs*d2betadrs2 + dphidbeta*d3betadrs3; r->d3edrs3 = r->d3edrs3*phi + 3.0*d2edrs2_nr*dphi + 3.0*dedrs_nr*d2phi + zk_nr*d3phi; if(p->nspin == XC_POLARIZED){ r->d3edrs2z = r->d3edrs2z*phi + 2.0*d2edrsz_nr*dphi + dedz_nr*d2phi; r->d3edrsz2 = r->d3edrsz2*phi + d2edz2_nr*dphi; r->d3edz3 = r->d3edz3*phi; } } } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_x) = { XC_LDA_X, XC_EXCHANGE, "Slater exchange", XC_FAMILY_LDA, "PAM Dirac, Proceedings of the Cambridge Philosophical Society 26, 376 (1930)\n" "F Bloch, Zeitschrift fuer Physik 57, 545 (1929)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, lda_x_init, NULL, work_lda }; const XC(func_info_type) XC(func_info_lda_c_xalpha) = { XC_LDA_C_XALPHA, XC_CORRELATION, "Slater's Xalpha", XC_FAMILY_LDA, "JC Slater, Phys. Rev. 81, 385 (1951)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, lda_c_xalpha_init, NULL, work_lda }; libxc-2.0.2/src/lda_c_rc04.c0000644000100100017530000000646512167202400012357 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_C_RC04 27 /* Ragot-Cortona */ void XC(lda_c_rc04_func)(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT AA=-0.655868, BB=4.888270, CC=3.177037, DD=0.897889; FLOAT ek, dek, d2ek, d3ek, aux, aux2; FLOAT opz, omz, opz13, omz13, _opz13, _omz13, _opz43, _omz43, _opz73, _omz73, fz, fz2, dfz, d2fz, d3fz; aux = BB + CC*r->rs[1]; ek = (AA*atan(aux) + DD)/r->rs[1]; if(p->nspin == XC_POLARIZED){ opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); omz13 = CBRT(omz); fz = 0.5*(opz13*opz13 + omz13*omz13); fz2 = fz*fz; r->zk = ek*fz2*fz; }else r->zk = ek; if(r->order < 1) return; aux2 = 1.0 + aux*aux; dek = AA*CC/(r->rs[1]*aux2) - ek/r->rs[1]; if(p->nspin == XC_POLARIZED){ _opz13 = (opz == 0.0) ? 0.0 : 1.0/opz13; _omz13 = (omz == 0.0) ? 0.0 : 1.0/omz13; dfz = (_opz13 - _omz13)/3.0; r->dedrs = dek*fz2*fz; r->dedz = ek*3.0*fz2*dfz; }else{ r->dedrs = dek; r->dedz = 0.0; } if(r->order < 2) return; d2ek = -2.0*AA*CC*CC*aux/(r->rs[1]*aux2*aux2) - 2.0*dek/r->rs[1]; if(p->nspin == XC_POLARIZED){ _opz43 = (opz == 0.0) ? 0.0 : 1.0/(opz*opz13); _omz43 = (omz == 0.0) ? 0.0 : 1.0/(omz*omz13); d2fz = -(_opz43 + _omz43)/9.0; r->d2edrs2 = d2ek*fz2*fz; r->d2edrsz = dek*3.0*fz2*dfz; r->d2edz2 = ek*3.0*fz*(2.0*dfz*dfz + fz*d2fz); }else{ r->d2edrs2 = d2ek; r->d2edrsz = 0.0; r->d2edz2 = 0.0; } if(r->order < 3) return; d3ek = 2.0*AA*CC*CC*CC/(r->rs[1]*aux2*aux2)*(4.0*aux*aux/aux2 - 1.0) - 3.0*d2ek/r->rs[1]; if(p->nspin == XC_POLARIZED){ _opz73 = (opz == 0.0) ? 0.0 : 1.0/(opz*opz*opz13); _omz73 = (omz == 0.0) ? 0.0 : 1.0/(omz*omz*omz13); d3fz = (_opz73 - _omz73)*4.0/27.0; r->d3edrs3 = d3ek*fz2*fz; r->d3edrs2z = d2ek*3.0*fz2*dfz; r->d3edrsz2 = dek*3.0*fz*(2.0*dfz*dfz + fz*d2fz); r->d3edz3 = ek*3.0*(dfz*dfz*dfz + 6.0*fz*dfz*d2fz + fz2*d3fz); }else{ r->d3edrs3 = d3ek; r->d3edrs2z = 0.0; r->d3edrsz2 = 0.0; r->d3edz3 = 0.0; } } #define func XC(lda_c_rc04_func) #include "work_lda.c" #undef func const XC(func_info_type) XC(func_info_lda_c_rc04) = { XC_LDA_C_RC04, XC_CORRELATION, "Ragot-Cortona", XC_FAMILY_LDA, "S Ragot and P Cortona, J. Chem. Phys. 121, 7671 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-25, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/lda_c_pw.c0000644000100100017530000002242512167202400012227 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Correlation energy per-particle and potential of a HEG as parameterized by J.P. Perdew & Y. Wang Ortiz & Ballone Note that the PW modified, corresponds to the version of PW used in the original PBE routine. This amounts to adding some more digits in some of the constants of PW. ************************************************************************/ #define XC_LDA_C_PW 12 /* Perdew & Wang */ #define XC_LDA_C_PW_MOD 13 /* Perdew & Wang (Modified) */ #define XC_LDA_C_OB_PW 14 /* Ortiz & Ballone (PW) */ #define XC_LDA_C_PW_RPA 25 /* Perdew & Wang fit of the RPA */ static void lda_c_pw_init(XC(func_type) *p) { switch(p->info->number){ case XC_LDA_C_PW: p->func = 0; break; case XC_LDA_C_PW_MOD: p->func = 1; break; case XC_LDA_C_OB_PW: p->func = 2; break; case XC_LDA_C_PW_RPA: p->func = 3; break; default: fprintf(stderr, "Internal error in lda_c_pw\n"); exit(1); } } /* Function g defined by Eq. 10 of the original paper, and it's derivative with respect to rs, Eq. A5 */ static void g(int func, int order, int k, FLOAT *rs, FLOAT *f, FLOAT *dfdrs, FLOAT *d2fdrs2, FLOAT *d3fdrs3) { static FLOAT pp[4][3] = { {1.0, 1.0, 1.0}, /* PW */ {1.0, 1.0, 1.0}, /* PW (modified) */ {1.0, 1.0, 1.0}, /* OB */ {0.75, 0.75, 1.0} /* PW_RPA */ }; static FLOAT a[4][3] = { {0.031091, 0.015545, 0.016887}, /* PW */ {0.0310907, 0.01554535, 0.0168869}, /* PW (modified) */ {0.031091, 0.015545, 0.016887}, /* OB */ {0.031091, 0.015545, 0.016887} /* PW_RPA */ }; static FLOAT alpha[4][3] = { {0.21370, 0.20548, 0.11125}, /* PW */ {0.21370, 0.20548, 0.11125}, /* PW (modified) */ {0.026481, 0.022465, 0.11125}, /* OB */ {0.082477, 0.035374, 0.028829} /* PW_RPA */ }; static FLOAT beta[4][3][4] = { { { 7.5957, 3.5876, 1.6382, 0.49294}, /* PW */ {14.1189, 6.1977, 3.3662, 0.62517}, {10.357, 3.6231, 0.88026, 0.49671} },{ { 7.5957, 3.5876, 1.6382, 0.49294}, /* PW (modified) */ {14.1189, 6.1977, 3.3662, 0.62517}, {10.357, 3.6231, 0.88026, 0.49671} },{ { 7.5957, 3.5876, -0.46647, 0.13354}, /* OB */ {14.1189, 6.1977, -0.56043, 0.11313}, {10.357, 3.6231, 0.88026, 0.49671} },{ { 5.1486, 1.6483, 0.23647, 0.20614}, /* PW_RPA */ { 6.4869, 1.3083, 0.15180, 0.082349}, {10.357, 3.6231, 0.47990, 0.12279}, }}; FLOAT q0, dq0, q1, dq1, q2, d2q1, d3q1, aux1; q0 = -2.0*a[func][k]*(1.0 + alpha[func][k]*rs[1]); q1 = 2.0*a[func][k]; q1 *= beta[func][k][0]*rs[0] + beta[func][k][1]*rs[1] + beta[func][k][2]*rs[0]*rs[1] + beta[func][k][3]*POW(rs[1], 1.0 + pp[func][k]); q2 = log(1.0 + 1.0/q1); /* the function */ *f = q0*q2; if(order < 1) return; /* nothing else to do */ aux1 = q1*(1.0 + q1); /* and now the derivative */ dq0 = -2.0*a[func][k]*alpha[func][k]; dq1 = a[func][k]*(beta[func][k][0]/rs[0] + 2.0*beta[func][k][1] + 3.0*beta[func][k][2]*rs[0] + 2.0*(1.0 + pp[func][k])*beta[func][k][3]*POW(rs[1], pp[func][k])); *dfdrs = dq0*q2 - q0*dq1/aux1; if(order < 2) return; d2q1 = a[func][k]*(-beta[func][k][0]/(2.0*rs[0]*rs[1]) + 3.0*beta[func][k][2]/(2.0*rs[0]) + 2.0*(1.0 + pp[func][k])*pp[func][k]*beta[func][k][3]*POW(rs[1], pp[func][k] - 1.0)); *d2fdrs2 = 1.0/aux1*(-2*dq0*dq1 - q0*d2q1 + q0*(2.0*q1 + 1.0)*dq1*dq1/aux1); if(order < 3) return; d3q1 = (3.0/4.0)*a[func][k]*(beta[func][k][0]/(rs[0]*rs[2]) - beta[func][k][2]/(rs[0]*rs[1])); if(pp[func][k] != 1.0) d3q1 += a[func][k]*2.0*(1.0 + pp[func][k])*pp[func][k]*(pp[func][k] - 1.0)*beta[func][k][3]*POW(rs[1], pp[func][k] - 2.0); *d3fdrs3 = 2.0*q0*(2.0 + 3.0*q1)*dq1*dq1*dq1; *d3fdrs3 += -3.0*aux1*dq1*(dq0*dq1 + q0*d2q1); *d3fdrs3 += (1.0 + q1)*(1.0 + q1)* (-6.0*q0*dq1*dq1*dq1 + 6.0*q1*dq1*(dq0*dq1 + q0*d2q1) -q1*q1*(3.0*dq0*d2q1 + q0*d3q1)); *d3fdrs3 /= aux1*aux1*aux1; } /* the functional */ void XC(lda_c_pw_func)(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT fz20[4] = { 1.709921, /* PW */ 1.709920934161365617563962776245, /* PW (modified) */ 1.709921, /* OB */ 1.709921 /* PW_RPA */ }; FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT alpha, dalpha, d2alpha, d3alpha; FLOAT z2, z3, z4, fz, dfz, d2fz, d3fz; /* ec(rs, 0) */ g(p->func, r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ /* get ferromagnetic values */ g(p->func, r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); /* get -alpha_c */ g(p->func, r->order, 2, r->rs, &alpha, &dalpha, &d2alpha, &d3alpha); alpha *= -1.0; fz = FZETA(r->zeta); z2 = r->zeta*r->zeta; z3 = r->zeta*z2; z4 = r->zeta*z3; r->zk = ecp + z4*fz*(ecf - ecp - alpha/fz20[p->func]) + fz*alpha/fz20[p->func]; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED){ r->dedrs = vcp; r->dedz = 0.0; }else{ dalpha *= -1.0; dfz = DFZETA(r->zeta); r->dedrs = vcp + z4*fz*(vcf - vcp - dalpha/fz20[p->func]) + fz*dalpha/fz20[p->func]; r->dedz = (4.0*z3*fz + z4*dfz)*(ecf - ecp - alpha/fz20[p->func]) + dfz*alpha/fz20[p->func]; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED){ r->d2edrs2 = fcp; r->d2edrsz = 0.0; r->d2edz2 = 0.0; }else{ d2alpha *= -1.0; d2fz = D2FZETA(r->zeta); r->d2edrs2 = fcp + z4*fz*(fcf - fcp - d2alpha/fz20[p->func]) + fz*d2alpha/fz20[p->func]; r->d2edrsz = (4.0*z3*fz + z4*dfz)*(vcf - vcp - dalpha/fz20[p->func]) + dfz*dalpha/fz20[p->func]; r->d2edz2 = (12.0*z2*fz + 8.0*z3*dfz + z4*d2fz)*(ecf - ecp - alpha/fz20[p->func]) + d2fz*alpha/fz20[p->func]; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED){ r->d3edrs3 = kcp; r->d3edrs2z = 0.0; r->d3edrsz2 = 0.0; r->d3edz3 = 0.0; }else{ d3alpha *= -1.0; d3fz = D3FZETA(r->zeta); r->d3edrs3 = kcp + z4*fz*(kcf - kcp - d3alpha/fz20[p->func]) + fz*d3alpha/fz20[p->func]; r->d3edrs2z = (4.0*z3*fz + z4*dfz)*(fcf - fcp - d2alpha/fz20[p->func]) + dfz*d2alpha/fz20[p->func]; r->d3edrsz2 = (12.0*z2*fz + 8.0*z3*dfz + z4*d2fz)*(vcf - vcp - dalpha/fz20[p->func]) + d2fz*dalpha/fz20[p->func]; r->d3edz3 = (24.0*r->zeta*fz + 36.0*z2*dfz + 12*z3*d2fz + z4*d3fz)*(ecf - ecp - alpha/fz20[p->func]) + d3fz*alpha/fz20[p->func]; } } #define func XC(lda_c_pw_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_pw) = { XC_LDA_C_PW, XC_CORRELATION, "Perdew & Wang", XC_FAMILY_LDA, "JP Perdew and Y Wang, Phys. Rev. B 45, 13244 (1992)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-25, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ }; const XC(func_info_type) XC(func_info_lda_c_pw_mod) = { XC_LDA_C_PW_MOD, XC_CORRELATION, "Perdew & Wang (modified)", XC_FAMILY_LDA, "JP Perdew and Y Wang, Phys. Rev. B 45, 13244 (1992)\n" "Added extra digits to some constants as in the PBE routine\n" "http://dft.rutgers.edu/pubs/PBE.asc", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-26, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ }; const XC(func_info_type) XC(func_info_lda_c_ob_pw) = { XC_LDA_C_OB_PW, XC_CORRELATION, "Ortiz & Ballone (PW parametrization)", XC_FAMILY_LDA, "G Ortiz and P Ballone, Phys. Rev. B 50, 1391 (1994)\n" "G Ortiz and P Ballone, Phys. Rev. B 56, 9970(E) (1997)\n" "JP Perdew and Y Wang, Phys. Rev. B 45, 13244 (1992)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-26, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ }; const XC(func_info_type) XC(func_info_lda_c_pw_rpa) = { XC_LDA_C_PW_RPA, XC_CORRELATION, "Perdew & Wang (fit to the RPA energy)", XC_FAMILY_LDA, "JP Perdew and Y Wang, Phys. Rev. B 45, 13244 (1992)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-27, 0.0, 0.0, 1e-32, lda_c_pw_init, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/libxc.f900000644000100100017530000004237712167212364011756 00000000000000# 1 "/home/cfc/micael/devel/libxc/svn/tags/2.0.2/src/libxc_master.F90" # 1 "" # 1 "/home/cfc/micael/devel/libxc/svn/tags/2.0.2/src/libxc_master.F90" !! Copyright (C) 2003-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch !! !! This program is free software; you can redistribute it and/or modify !! it under the terms of the GNU Lesser General Public License as published by !! the Free Software Foundation; either version 2, or (at your option) !! any later version. !! !! This program is distributed in the hope that it will be useful, !! but WITHOUT ANY WARRANTY; without even the implied warranty of !! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the !! GNU Lesser General Public License for more details. !! !! You should have received a copy of the GNU Lesser General Public License !! along with this program; if not, write to the Free Software !! Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA !! 02111-1307, USA. !! !! $Id: libxc.f90 3550 2007-11-19 14:32:49Z marques $ # 27 "/home/cfc/micael/devel/libxc/svn/tags/2.0.2/src/libxc_master.F90" !------------------------------------------------------------------- module xc_f90_types_m integer, public, parameter :: xc_f90_kind = selected_real_kind(14) type xc_f90_pointer_t private integer, pointer :: buffer end type xc_f90_pointer_t end module xc_f90_types_m !------------------------------------------------------------------- module xc_f90_lib_m use xc_f90_types_m use libxc_funcs_m implicit none public ! Families of xc functionals integer, parameter :: & XC_FAMILY_UNKNOWN = -1, & XC_FAMILY_NONE = 0, & XC_FAMILY_LDA = 1, & XC_FAMILY_GGA = 2, & XC_FAMILY_MGGA = 4, & XC_FAMILY_LCA = 8, & XC_FAMILY_OEP = 16, & XC_FAMILY_HYB_GGA = 32 integer, parameter :: & XC_UNPOLARIZED = 1, & ! Spin unpolarized XC_POLARIZED = 2 ! Spin polarized integer, parameter :: & XC_NON_RELATIVISTIC = 0, & ! Functional includes or not relativistic XC_RELATIVISTIC = 1 ! corrections. Only available in some functionals. ! Kinds integer, parameter :: & XC_EXCHANGE = 0, & XC_CORRELATION = 1, & XC_EXCHANGE_CORRELATION = 2, & XC_KINETIC = 3 integer, parameter :: & XC_FLAGS_HAVE_EXC = 1, & XC_FLAGS_HAVE_VXC = 2, & XC_FLAGS_HAVE_FXC = 4, & XC_FLAGS_HAVE_KXC = 8, & XC_FLAGS_HAVE_LXC = 16, & XC_FLAGS_1D = 32, & XC_FLAGS_2D = 64, & XC_FLAGS_3D = 128, & XC_FLAGS_STABLE = 512, & XC_FLAGS_DEVELOPMENT = 1024 ! This value was redefined as XC_GGA_X_LB, we define it here to keep ! compatibility. integer, parameter :: XC_GGA_XC_LB = 160 !---------------------------------------------------------------- interface subroutine xc_f90_version(major, minor) integer, intent(out) :: major, minor end subroutine xc_f90_version end interface !---------------------------------------------------------------- interface integer function xc_f90_info_number(info) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: info end function xc_f90_info_number integer function xc_f90_info_kind(info) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: info end function xc_f90_info_kind subroutine xc_f90_info_name(info, s) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: info character(len=*), intent(out) :: s end subroutine xc_f90_info_name integer function xc_f90_info_family(info) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: info end function xc_f90_info_family integer function xc_f90_info_flags(info) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: info end function xc_f90_info_flags subroutine xc_f90_info_refs(info, number, str, s) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: info integer, intent(inout) :: number ! number of the reference. Must be 0 in the first call type(xc_f90_pointer_t), intent(inout) :: str ! this will hold a (char **) pointer character(len=*), intent(out) :: s ! the string that is output end subroutine xc_f90_info_refs integer function xc_f90_family_from_id(id) use xc_f90_types_m integer, intent(in) :: id end function xc_f90_family_from_id end interface !---------------------------------------------------------------- interface subroutine xc_f90_func_init(p, info, functional, nspin) use xc_f90_types_m type(xc_f90_pointer_t), intent(out) :: p type(xc_f90_pointer_t), intent(out) :: info integer, intent(in) :: functional integer, intent(in) :: nspin end subroutine xc_f90_func_init subroutine xc_f90_func_end(p) use xc_f90_types_m type(xc_f90_pointer_t), intent(inout) :: p end subroutine xc_f90_func_end end interface ! LDAs !---------------------------------------------------------------- interface subroutine xc_f90_lda(p, np, rho, zk, vrho, fxc, kxc) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle real(xc_f90_kind), intent(out) :: vrho ! v(nspin) the potential real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel real(xc_f90_kind), intent(out) :: kxc ! v(nspin,nspin,nspin) the derivative of xc kernel end subroutine xc_f90_lda subroutine xc_f90_lda_exc(p, np, rho, zk) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle end subroutine xc_f90_lda_exc subroutine xc_f90_lda_exc_vxc(p, np, rho, e, v) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: e ! the energy per unit particle real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential end subroutine xc_f90_lda_exc_vxc subroutine xc_f90_lda_vxc(p, np, rho, v) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential end subroutine xc_f90_lda_vxc subroutine xc_f90_lda_fxc(p, np, rho, fxc) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel end subroutine xc_f90_lda_fxc subroutine xc_f90_lda_kxc(p, np, rho, kxc) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: kxc end subroutine xc_f90_lda_kxc end interface interface subroutine xc_f90_lda_x_1d_set_par(p, interaction, bb) use xc_f90_types_m type(xc_f90_pointer_t), intent(inout) :: p integer, intent(in) :: interaction real(xc_f90_kind), intent(in) :: bb end subroutine xc_f90_lda_x_1d_set_par subroutine xc_f90_lda_c_xalpha_set_par(p, alpha) use xc_f90_types_m type(xc_f90_pointer_t), intent(inout) :: p real(xc_f90_kind), intent(in) :: alpha end subroutine xc_f90_lda_c_xalpha_set_par subroutine xc_f90_lda_x_set_par(p, alpha, relativistic, omega) use xc_f90_types_m type(xc_f90_pointer_t), intent(inout) :: p real(xc_f90_kind), intent(in) :: alpha ! of Xalpha, set to 4/3 to obtain standard LDA integer, intent(in) :: relativistic real(xc_f90_kind), intent(in) :: omega end subroutine xc_f90_lda_x_set_par subroutine xc_f90_lda_c_1d_csc_set_par(p, interaction, bb) use xc_f90_types_m type(xc_f90_pointer_t), intent(inout) :: p integer, intent(in) :: interaction real(xc_f90_kind), intent(in) :: bb end subroutine xc_f90_lda_c_1d_csc_set_par subroutine xc_f90_lda_c_2d_prm_set_par(p, N) use xc_f90_types_m type(xc_f90_pointer_t), intent(inout) :: p real(xc_f90_kind), intent(in) :: N end subroutine xc_f90_lda_c_2d_prm_set_par end interface ! GGAs !---------------------------------------------------------------- interface subroutine xc_f90_gga(p, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2sigma2 end subroutine xc_f90_gga subroutine xc_f90_gga_exc(p, np, rho, sigma, zk) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk end subroutine xc_f90_gga_exc subroutine xc_f90_gga_exc_vxc(p, np, rho, sigma, zk, vrho, vsigma) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma end subroutine xc_f90_gga_exc_vxc subroutine xc_f90_gga_vxc(p, np, rho, sigma, vrho, vsigma) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma end subroutine xc_f90_gga_vxc subroutine xc_f90_gga_fxc(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2sigma2 end subroutine xc_f90_gga_fxc end interface !---------------------------------------------------------------- interface subroutine xc_f90_gga_lb_set_par(p, modified, threshold, ip, qtot) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: modified ! should we use the modified version real(xc_f90_kind), intent(in) :: threshold ! if so, the threshold to use the asymtotic version real(xc_f90_kind), intent(in) :: ip ! ionization potential real(xc_f90_kind), intent(in) :: qtot ! total charge end subroutine xc_f90_gga_lb_set_par end interface !---------------------------------------------------------------- interface subroutine xc_f90_gga_lb_modified(p, np, rho, grho, r, dedd) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(in) :: grho ! grho(3,nspin) the gradient of the density real(xc_f90_kind), intent(in) :: r ! distance from center of finite system real(xc_f90_kind), intent(out) :: dedd end subroutine xc_f90_gga_lb_modified end interface !---------------------------------------------------------------- interface subroutine xc_f90_hyb_exx_coef(p, coef) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p real(xc_f90_kind), intent(out) :: coef end subroutine xc_f90_hyb_exx_coef end interface !---------------------------------------------------------------- interface subroutine xc_f90_gga_x_wpbeh_set_par(p, omega) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine xc_f90_gga_x_wpbeh_set_par end interface !---------------------------------------------------------------- interface subroutine xc_f90_gga_x_hjs_set_par(p, omega) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine xc_f90_gga_x_hjs_set_par end interface !---------------------------------------------------------------- interface subroutine xc_f90_hyb_gga_xc_hse_set_par(p, omega) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine xc_f90_hyb_gga_xc_hse_set_par end interface ! the meta-GGAs !---------------------------------------------------------------- interface subroutine xc_f90_mgga(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v2lapl2 real(xc_f90_kind), intent(out) :: v2tau2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2rholapl real(xc_f90_kind), intent(out) :: v2rhotau real(xc_f90_kind), intent(out) :: v2sigmalapl real(xc_f90_kind), intent(out) :: v2sigmatau real(xc_f90_kind), intent(out) :: v2lapltau end subroutine xc_f90_mgga subroutine xc_f90_mgga_exc(p, np, rho, sigma, lapl, tau, zk) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk end subroutine xc_f90_mgga_exc subroutine xc_f90_mgga_exc_vxc(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau end subroutine xc_f90_mgga_exc_vxc subroutine xc_f90_mgga_vxc(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau end subroutine xc_f90_mgga_vxc subroutine xc_f90_mgga_fxc(p, np, rho, sigma, lapl, tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) use xc_f90_types_m type(xc_f90_pointer_t), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v2lapl2 real(xc_f90_kind), intent(out) :: v2tau2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2rholapl real(xc_f90_kind), intent(out) :: v2rhotau real(xc_f90_kind), intent(out) :: v2sigmalapl real(xc_f90_kind), intent(out) :: v2sigmatau real(xc_f90_kind), intent(out) :: v2lapltau end subroutine xc_f90_mgga_fxc end interface interface subroutine xc_f90_mgga_x_tb09_set_par(p, cc) use xc_f90_types_m type(xc_f90_pointer_t), intent(inout) :: p real(xc_f90_kind), intent(in) :: cc end subroutine xc_f90_mgga_x_tb09_set_par end interface end module xc_f90_lib_m !! Local Variables: !! mode: f90 !! coding: utf-8 !! End: libxc-2.0.2/src/lda_c_1d_loos.c0000644000100100017530000000530412167202400013136 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_C_1D_LOOS 26 /* P-F Loos correlation LDA */ static FLOAT kappa, eta0, eta1, eps0, eps1; static FLOAT c0, c1, c2, c3; static void lda_c_1d_loos_init(XC(func_type) *p) { eta0 = -LOG(SQRT(2.0*M_PI)) - 3.0/4.0; eta1 = 0.359933; eps0 = -M_PI*M_PI/360.0; eps1 = 0.00714; kappa = 0.3083; c0 = kappa*eta0; c1 = 4.0*kappa*eta0 + kappa*SQRT(kappa)*eta1; c2 = 5.0*eps0 + eps1/kappa; c3 = eps1; } static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT aux, tt, tt2, tt3, omtt, omtt2, omtt3; FLOAT dttdrs, dfdtt, d2ttdrs2, d2fdtt2; aux = SQRT(1.0 + 4.0*kappa*r->rs[1]); tt = (aux - 1.0)/(2.0*kappa*r->rs[1]); tt2 = tt*tt; tt3 = tt*tt2; omtt = 1.0 - tt; omtt2 = omtt*omtt; omtt3 = omtt*omtt2; r->zk = tt2*(c0*omtt3 + c1*tt*omtt2 + c2*tt2*omtt + c3*tt3); if(r->order < 1) return; dttdrs = 1.0/(r->rs[1]*aux) + (1.0 - aux)/(2.0*kappa*r->rs[2]); dfdtt = 2.0*c0*omtt3*tt + 3.0*(c1 - c0)*omtt2*tt2 + (4.0*c2 - 2.0*c1)*omtt*tt3 + (5.0*c3 - c2)*tt*tt3; r->dedrs = dfdtt*dttdrs; r->dedz = 0.0; if(r->order < 2) return; d2ttdrs2 = -2.0*kappa/(r->rs[1]*aux*aux*aux) - 2.0/(r->rs[2]*aux) - (1.0 - aux)/(kappa*r->rs[1]*r->rs[2]); d2fdtt2 = 2.0*c0*omtt3 + 6.0*(c1 - 2.0*c0)*omtt2*tt + 6.0*(2.0*c2 - 2.0*c1 + c0)*omtt*tt2 + 2.0*(c1 - 4.0*c2)*tt3 + 20.0*c3*tt3; r->d2edrs2 = d2fdtt2*dttdrs*dttdrs + dfdtt*d2ttdrs2; r->d2edrsz = 0.0; r->d2edz2 = 0.0; } #define XC_DIMENSIONS 1 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_1d_loos) = { XC_LDA_C_1D_LOOS, XC_CORRELATION, "P-F Loos correlation LDA", XC_FAMILY_LDA, "P-F Loos, arXiv:1207.6849v1 [cond-mat.str-el] (2012)", XC_FLAGS_1D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_1d_loos_init, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/gga_x_b88.c0000644000100100017530000001325012167202377012236 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_B88 106 /* Becke 88 */ #define XC_GGA_X_OPTB88_VDW 139 /* Becke 88 reoptimized to be used with vdW functional of Dion et al*/ #define XC_GGA_X_MB88 149 /* Modified Becke 88 for proton transfer */ #define XC_GGA_K_LLP 522 /* Lee, Lee & Parr */ #define XC_GGA_K_FR_B88 514 /* Fuentealba & Reyes (B88 version) */ #define XC_GGA_K_THAKKAR 523 /* Thakkar 1992 */ typedef struct{ FLOAT beta, gamma; } gga_x_b88_params; static void gga_x_b88_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_b88_params)); /* value of beta in standard Becke 88 functional */ switch(p->info->number){ case XC_GGA_X_B88: p->func = 0; XC(gga_x_b88_set_params)(p, 0.0042, 6.0); break; case XC_GGA_X_OPTB88_VDW: p->func = 1; XC(gga_x_b88_set_params)(p, 0.00336865923905927, 6.98131700797731); break; case XC_GGA_K_LLP: p->func = 2; XC(gga_x_b88_set_params)(p, X_FACTOR_C*0.0044188, 0.0253/(X_FACTOR_C*0.0044188)); break; case XC_GGA_K_FR_B88: p->func = 3; XC(gga_x_b88_set_params)(p, X_FACTOR_C*0.004596, 0.02774/(X_FACTOR_C*0.004596)); break; case XC_GGA_X_MB88: p->func = 4; XC(gga_x_b88_set_params)(p, 0.0011, 6.0); break; case XC_GGA_K_THAKKAR: p->func = 5; XC(gga_x_b88_set_params)(p, X_FACTOR_C*0.0055, 0.0253/(X_FACTOR_C*0.0055)); break; default: fprintf(stderr, "Internal error in gga_x_b88\n"); exit(1); } } void XC(gga_x_b88_set_params)(XC(func_type) *p, FLOAT beta, FLOAT gamma) { gga_x_b88_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_b88_params *) (p->params); params->beta = beta; params->gamma = gamma; } void XC(gga_x_b88_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT f1, f2, df1, df2, d2f1, d2f2, dd; FLOAT beta, gamma; assert(p->params != NULL); beta = ((gga_x_b88_params *) (p->params))->beta; gamma = ((gga_x_b88_params *) (p->params))->gamma; f1 = beta/X_FACTOR_C*x*x; f2 = 1.0 + gamma*beta*x*asinh(x); *f = 1.0 + f1/f2; if(p->func == 5){ /* k_thakkar */ dd = 1.0/(1.0 + 2.0*CBRT(4.0)*x); *f += -0.072*x*dd; } if(order < 1) return; df1 = 2.0*beta/X_FACTOR_C*x; df2 = gamma*beta*(asinh(x) + x/SQRT(1.0 + x*x)); *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(p->func == 5) /* k_thakkar */ *dfdx += -0.072*dd*dd; if(order < 2) return; d2f1 = 2.0*beta/X_FACTOR_C; d2f2 = gamma*beta*(2.0 + x*x)/POW(1.0 + x*x, 3.0/2.0); *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); if(p->func == 5) /* k_thakkar */ *d2fdx2 += 0.072*4.0*CBRT(4.0)*dd*dd*dd; } #define func XC(gga_x_b88_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_b88) = { XC_GGA_X_B88, XC_EXCHANGE, "Becke 88", XC_FAMILY_GGA, "AD Becke, Phys. Rev. A 38, 3098 (1988)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_optb88_vdw) = { XC_GGA_X_OPTB88_VDW, XC_EXCHANGE, "opt-Becke 88 for vdW", XC_FAMILY_GGA, "J Klimes, DR Bowler, and A Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_mb88) = { XC_GGA_X_MB88, XC_EXCHANGE, "Modified Becke 88 for proton transfer", XC_FAMILY_GGA, "V Tognetti and C Adamo, J. Phys. Chem. A 113, 14415-14419 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_x }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_llp) = { XC_GGA_K_LLP, XC_KINETIC, "Becke 88", XC_FAMILY_GGA, "H Lee, C Lee, and RG Parr, Phys. Rev. A 44, 768 (1991)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_fr_b88) = { XC_GGA_K_FR_B88, XC_KINETIC, "Fuentealba & Reyes (B88 version)", XC_FAMILY_GGA, "P Fuentealba and O Reyes, Chem. Phys. Lett. 232, 31-34 (1995)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_thakkar) = { XC_GGA_K_THAKKAR, XC_KINETIC, "Thakkar 1992", XC_FAMILY_GGA, "AJ Thakkar, Phys. Rev. A 46, 6920-6924 (1992)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_b88_init, NULL, NULL, work_gga_k }; libxc-2.0.2/src/gga_x_ft97.c0000644000100100017530000000701612167202377012431 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_FT97_A 114 /* Filatov & Thiel 97 (version A) */ #define XC_GGA_X_FT97_B 115 /* Filatov & Thiel 97 (version B) */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT sigma, FLOAT *f, FLOAT *dfdx, FLOAT *vsigma, FLOAT *d2fdx2, FLOAT *v2sigma2, FLOAT *v2sigmax) { static const FLOAT beta0 = 0.002913644, beta1 = 0.0009474169, beta2 = 6255746.320201; /* beta2 = 2501.149^2 ?? (Eq. (16a) */ FLOAT x2, beta, dbetadsigma, d2betadsigma2; FLOAT f0, f1, f2, df2, d2f2, f3, df3, d2f3; FLOAT df3df2, d2f3df2, d2f3df2x; int func; switch(p->info->number){ case XC_GGA_X_FT97_B: func = 1; break; default: func = 0; /* XC_GGA_X_FT97_A */ } if(func==0){ beta = 0.00293; }else{ f1 = beta2 + sigma; beta = beta0 + beta1*sigma/f1; } x2 = x*x; f2 = beta*asinh(x2); f3 = SQRT(1.0 + 9.0*x2*f2*f2); *f = 1.0 + beta/X_FACTOR_C*x2/f3; if(order < 1) return; f0 = SQRT(1.0 + x2*x2); df2 = beta*2.0*x/f0; df3 = 9.0*x*f2*(f2 + x*df2)/f3; dbetadsigma = (func == 0) ? 0.0 : beta1*beta2/(f1*f1); *dfdx = beta/X_FACTOR_C*x*(2.0*f3 - x*df3)/(f3*f3); df3df2 = 9.0*x2*f2/f3; *vsigma = dbetadsigma*x2/(f3*X_FACTOR_C)*(1.0 - f2*df3df2/f3); if(order < 2) return; d2f2 = beta*2.0*(1.0 - x2*x2)/(f0*f0*f0); d2f3 = 9.0*(x2*f3*df2*df2 + f2*f2*(f3 - x*df3) + x*f2*(df2*(4.0*f3 - x*df3) + x*f3*d2f2)) / (f3*f3); *d2fdx2 = beta/X_FACTOR_C*(2.0*(f3*f3 - 2.0*x*f3*df3 + x2*df3*df3) - x2*f3*d2f3)/(f3*f3*f3); d2betadsigma2 = (func == 0) ? 0.0 : -2.0*dbetadsigma/f1; d2f3df2 = 9.0*x2*(f3 - f2*df3df2)/(f3*f3); *v2sigma2 = d2betadsigma2*x2/(f3*X_FACTOR_C)*(1.0 - f2*df3df2/f3) - dbetadsigma*dbetadsigma*x2*f2/(f3*f3*X_FACTOR_C*beta)*(2.0*df3df2 - 2.0*df3df2*df3df2*f2/f3 + d2f3df2*f2); d2f3df2x = 9.0*x*(2*f2/f3 + x*(df2*f3 - f2*df3)/(f3*f3)); *v2sigmax = dbetadsigma*2.0*x/(f3*X_FACTOR_C)*(1.0 - f2*df3df2/f3) - dbetadsigma/X_FACTOR_C*x2/(f3*f3)*(df3 + (df2*f3 - 2.0*f2*df3)/f3*df3df2 + d2f3df2x*f2); } #define HEADER 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ft97_a) = { XC_GGA_X_FT97_A, XC_EXCHANGE, "Filatov & Thiel 97 (version A)", XC_FAMILY_GGA, "M Filatov and W Thiel, Mol. Phys 91, 847 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_ft97_b) = { XC_GGA_X_FT97_B, XC_EXCHANGE, "Filatov & Thiel 97 (version B)", XC_FAMILY_GGA, "M Filatov and W Thiel, Mol. Phys 91, 847 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_bayesian.c0000644000100100017530000000366112167202377013435 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_BAYESIAN 125 /* Bayesian best fit for the enhancement factor */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT theta[3] = { 1.0008, 0.1926, 1.8962 }; FLOAT ss, f0, df0, d2f0; ss = X2S*x; f0 = ss/(1.0 + ss); *f = theta[0] + f0*f0*(theta[1] + f0*f0*theta[2]); if(order < 1) return; df0 = 1.0/((1.0 + ss)*(1.0 + ss)); *dfdx = X2S*f0*(2.0*theta[1] + 4.0*f0*f0*theta[2])*df0; if(order < 2) return; d2f0 = -2.0*df0/(1.0 + ss); *d2fdx2 = X2S*X2S* (f0*(2.0*theta[1] + 4.0*f0*f0*theta[2])*d2f0 + (2.0*theta[1] + 4.0*3.0*f0*f0*theta[2])*df0*df0); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_bayesian) = { XC_GGA_X_BAYESIAN, XC_EXCHANGE, "Bayesian best fit for the enhancement factor", XC_FAMILY_GGA, "JJ Mortensen, K Kaasbjerg, SL Frederiksen, JK Nørskov, JP Sethna, and KW Jacobsen, Phys. Rev. Lett. 95, 216401 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/lda_c_wigner.c0000644000100100017530000000356212167202400013075 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" /************************************************************************ Wigner's parametrization from the low density limit ************************************************************************/ #define XC_LDA_C_WIGNER 2 /* Wigner parametrization */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT a = -0.44, b = 7.8; FLOAT t, t2; t = b + r->rs[1]; r->zk = a/t; if(r->order < 1) return; t2 = t*t; r->dedrs = -a/t2; r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = 2.0*a/(t2*t); r->d2edrsz = r->d2edz2 = 0.0; if(r->order < 3) return; r->d3edrs3 = -2.0*3.0*a/(t2*t2); r->d3edrs2z = r->d3edrsz2 = r->d3edz3 = 0.0; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_wigner) = { XC_LDA_C_WIGNER, XC_CORRELATION, "Wigner", XC_FAMILY_LDA, "EP Wigner, Trans. Faraday Soc. 34, 678 (1938)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/Makefile.am0000644000100100017530000001237412167202377012366 00000000000000## Process this file with automake to produce Makefile.in ## Copyright (C) 2002 M. Marques, A. Castro, A. Rubio, G. Bertsch ## ## This program is free software; you can redistribute it and/or modify ## it under the terms of the GNU Lesser General Public License as published by ## the Free Software Foundation; either version 2, or (at your option) ## any later version. ## ## This program is distributed in the hope that it will be useful, ## but WITHOUT ANY WARRANTY; without even the implied warranty of ## MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the ## GNU Lesser General Public License for more details. ## ## You should have received a copy of the GNU Lesser General Public License ## along with this program; if not, write to the Free Software ## Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA ## 02111-1307, USA. ## ## $Id: Makefile.am 2433 2006-09-28 11:06:54Z marques $ lib_LTLIBRARIES = libxc.la libxc_la_FUNC_SOURCES = \ special_functions.c bessel.c expint_e1.c integrate.c util.c mix_func.c functionals.c \ version.c \ lda.c lda_x.c lda_x_1d.c lda_x_2d.c \ lda_c_wigner.c lda_c_gombas.c lda_c_rpa.c lda_c_hl.c \ lda_c_vwn.c lda_c_pz.c lda_c_pw.c lda_c_ml1.c lda_c_rc04.c lda_xc_teter93.c \ lda_c_1d_csc.c lda_c_1d_loos.c \ lda_c_2d_amgb.c lda_c_2d_prm.c stoll.c \ lda_k_tf.c \ gga.c \ gga_x_lg93.c gga_x_pbe.c gga_x_rpbe.c gga_x_pbea.c gga_x_mpbe.c gga_x_herman.c gga_x_b86.c gga_x_b86_mgc.c \ gga_x_b88.c gga_x_g96.c gga_x_pw86.c gga_x_pw91.c gga_x_optx.c gga_x_airy.c gga_x_c09x.c \ gga_x_dk87.c gga_x_ft97.c gga_x_wc.c gga_x_am05.c gga_x_bayesian.c gga_x_kt.c gga_x_htbs.c \ gga_c_pbe.c gga_c_lyp.c gga_c_p86.c gga_c_pw91.c gga_c_am05.c gga_c_lm.c gga_c_wl.c gga_c_wi.c \ gga_x_lb.c gga_xc_b97.c gga_xc_edf1.c gga_xc_1w.c gga_c_optc.c gga_c_tca.c gga_x_bpccac.c \ gga_x_sogga11.c gga_c_sogga11.c gga_xc_th.c gga_x_wpbeh.c gga_x_hjs.c gga_x_ityh.c \ gga_x_ssb_sw.c gga_c_ft97.c gga_c_op.c \ gga_x_2d_b86.c gga_x_2d_b86_mgc.c gga_x_2d_b88.c gga_x_2d_pbe.c \ gga_k_tflw.c gga_k_pearson.c gga_k_ol1.c gga_k_ol2.c gga_k_dk.c \ hyb_gga_xc_b3lyp.c hyb_gga_xc_o3lyp.c hyb_gga_xc_pbeh.c hyb_gga_xc_b1wc.c \ hyb_gga_xc_b97.c hyb_gga_xc_hse.c hyb_gga_xc_cam_b3lyp.c \ mgga.c \ mgga_x_lta.c mgga_x_tpss.c mgga_x_br89.c mgga_x_gvt4.c mgga_x_m06l.c mgga_x_tau_hcth.c \ mgga_x_2d_prhg07.c mgga_x_pkzb.c mgga_x_m05.c mgga_x_m08.c \ mgga_c_vsxc.c mgga_c_pkzb.c mgga_c_bc95.c \ hyb_mgga_xc_m05.c libxc_la_FUNC_SINGLE_SOURCES = $(libxc_la_FUNC_SOURCES:.c=_s.c) libxc_la_SOURCES = $(libxc_la_FUNC_SOURCES) if COMPILE_FORTRAN libxc_la_SOURCES += xc_f.c libxc_funcs.f90 libxc.f90 endif if COMPILE_SINGLE nodist_libxc_la_SOURCES = $(libxc_la_FUNC_SINGLE_SOURCES) if COMPILE_FORTRAN nodist_libxc_la_SOURCES += xc_f_s.c libxc_s.f90 endif endif # libtool stuff libxc_la_LDFLAGS = -version-info $(XC_LT_VERSION) # this is a hack to go around buggy libtool/automake versions libxc_la_LIBTOOLFLAGS = --tag=F77 LTFCCOMPILE = $(LIBTOOL) --mode=compile --tag=F77 $(FC) $(AM_FCFLAGS) $(FCFLAGS) FCLINK = $(LIBTOOL) --mode=link --tag=F77 $(FCLD) $(AM_FCFLAGS) $(FCFLAGS) \ $(AM_LDFLAGS) $(LDFLAGS) -o $@ dist_noinst_SCRIPTS = get_funcs.pl noinst_HEADERS = \ string_f.h util.h work_lda.c \ work_gga_x.c work_gga_c.c \ work_mgga_x.c work_mgga_c.c \ libxc_master.F90 include_HEADERS = xc.h xc_config.h nodist_include_HEADERS = xc_funcs.h if COMPILE_SINGLE include_HEADERS += xc_s.h endif BUILT_SOURCES = xc_funcs.h ## declare fortran modules so they are installed if COMPILE_FORTRAN if F90_MOD_UPPERCASE LIBFUNCMOD = LIBXC_FUNCS_M.@ax_cv_f90_modext@ else LIBFUNCMOD = libxc_funcs_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(LIBFUNCMOD) if COMPILE_SINGLE if F90_MOD_UPPERCASE XCLIBMODS_S = XC_S_F90_LIB_M.@ax_cv_f90_modext@ XC_S_F90_TYPES_M.@ax_cv_f90_modext@ else XCLIBMODS_S = xc_s_f90_lib_m.@ax_cv_f90_modext@ xc_s_f90_types_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(XCLIBMODS_S) else if F90_MOD_UPPERCASE XCLIBMODS = XC_F90_LIB_M.@ax_cv_f90_modext@ XC_F90_TYPES_M.@ax_cv_f90_modext@ else XCLIBMODS = xc_f90_lib_m.@ax_cv_f90_modext@ xc_f90_types_m.@ax_cv_f90_modext@ endif nodist_include_HEADERS += $(XCLIBMODS) endif endif SUFFIXES = _s.c .c_s.c: @CPP@ -D SINGLE_PRECISION=1 @CPPFLAGS@ $(INCLUDES) $(DEFAULT_INCLUDES) $(AM_CPPFLAGS) $< > $*_s.c CLEANFILES = *~ *.bak *.mod *.il *.d *.pc* ifc* funcs_*.c funcs.h \ libxc.f90 libxc_funcs.f90 xc_funcs.h *_s.c *_s.f90 xc_funcs.h libxc_funcs.f90: get_funcs.pl $(srcdir)/get_funcs.pl $(srcdir) $(top_builddir) $(LIBFUNCMOD) libxc_funcs.o : libxc_funcs.f90 libxc.f90 $(XCLIBMODS): libxc_master.F90 libxc_funcs.o @FCCPP@ @CPPFLAGS@ $(AM_CPPFLAGS) $(srcdir)/libxc_master.F90 > $(top_builddir)/src/libxc.f90 @if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \ grep -v "^#" $(top_builddir)/src/libxc.f90 > $(top_builddir)/src/libxc.f91; \ mv -f $(top_builddir)/src/libxc.f91 $(top_builddir)/src/libxc.f90; \ fi libxc_s.f90 $(XCLIBMODS_S): libxc_master.F90 libxc_funcs.o @FCCPP@ -D SINGLE_PRECISION=1 @CPPFLAGS@ $(AM_CPPFLAGS) $(srcdir)/libxc_master.F90 > $(top_builddir)/src/libxc_s.f90 @if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \ grep -v "^#" $(top_builddir)/src/libxc_s.f90 > $(top_builddir)/src/libxc_s.f91; \ mv -f $(top_builddir)/src/libxc_s.f91 $(top_builddir)/src/libxc_s.f90; \ fi libxc-2.0.2/src/gga_x_c09x.c0000644000100100017530000000347012167202377012423 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_C09X 158 /* C09x to be used with the VdW of Rutgers-Chalmers */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static FLOAT mu = 0.0617, kappa = 1.245, alpha = 0.0483; FLOAT ss, ss2, aux; ss = X2S*x; ss2 = ss*ss; aux = exp(-0.5*alpha*ss2); *f = 1.0 + mu*ss2*aux*aux + kappa*(1.0 - aux); if(order < 1) return; *dfdx = X2S * (2.0*ss*mu*aux*aux*(1.0 - alpha*ss2) + alpha*kappa*ss*aux); if(order < 2) return; *d2fdx2 = X2S*X2S * (2.0*mu*aux*aux*(1.0 - 5.0*alpha*ss2 + 2.0*alpha*alpha*ss2*ss2) + alpha*kappa*aux*(1.0 - alpha*ss2)); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_c09x) = { XC_GGA_X_C09X, XC_EXCHANGE, "C09x to be used with the VdW of Rutgers-Chalmers", XC_FAMILY_GGA, "VR Cooper, Phys. Rev. B 81, 161104(R) (2010)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/mgga.c0000644000100100017530000001565312167202400011377 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #include "funcs_mgga.c" #include "funcs_hyb_mgga.c" /* initialization */ int XC(mgga_init)(XC(func_type) *func, const XC(func_info_type) *info, int nspin) { assert(func != NULL); /* initialize structure */ func->info = info; func->nspin = nspin; func->params = NULL; func->func = 0; func->n_func_aux = 0; func->func_aux = NULL; func->mix_coef = NULL; /* initialize spin counters */ func->n_zk = 1; func->n_rho = func->n_vrho = func->nspin; func->n_tau = func->n_vtau = func->nspin; func->n_lapl = func->n_vlapl = func->nspin; if(func->nspin == XC_UNPOLARIZED){ func->n_sigma = func->n_vsigma = 1; func->n_v2rho2 = func->n_v2tau2 = func->n_v2lapl2 = 1; func->n_v2rhotau = func->n_v2rholapl = func->n_v2lapltau = 1; func->n_v2sigma2 = 1; func->n_v2rhosigma = func->n_v2sigmatau = func->n_v2sigmalapl = 1; }else{ func->n_sigma = func->n_vsigma = 3; func->n_v2rho2 = func->n_v2tau2 = func->n_v2lapl2 = 3; func->n_v2rhotau = func->n_v2rholapl = func->n_v2lapltau = 4; func->n_v2sigma2 = 6; func->n_v2rhosigma = func->n_v2sigmatau = func->n_v2sigmalapl = 6; } /* see if we need to initialize the functional */ if(func->info->init != NULL) func->info->init(func); return 0; } void XC(mgga_end)(XC(func_type) *func) { assert(func != NULL); /* call internal termination routine */ if(func->info->end != NULL) func->info->end(func); /* terminate any auxiliary functional */ if(func->n_func_aux > 0){ int ii; for(ii=0; iin_func_aux; ii++){ XC(func_end)(func->func_aux[ii]); free(func->func_aux[ii]); } free(func->func_aux); } if(func->mix_coef != NULL){ free(func->mix_coef); func->mix_coef = NULL; } /* deallocate any used parameter */ if(func->params != NULL){ free(func->params); func->params = NULL; } } void XC(mgga)(const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { assert(func != NULL); /* sanity check */ if(zk != NULL && !(func->info->flags & XC_FLAGS_HAVE_EXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of Exc", func->info->name); exit(1); } if(vrho != NULL && !(func->info->flags & XC_FLAGS_HAVE_VXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of vxc", func->info->name); exit(1); } if(v2rho2 != NULL && !(func->info->flags & XC_FLAGS_HAVE_FXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of fxc", func->info->name); exit(1); } /* initialize output to zero */ if(zk != NULL) memset(zk, 0, func->n_zk*np*sizeof(FLOAT)); if(vrho != NULL){ assert(vsigma != NULL); memset(vrho, 0, func->n_vrho *np*sizeof(FLOAT)); memset(vsigma, 0, func->n_vsigma*np*sizeof(FLOAT)); memset(vtau, 0, func->n_vtau *np*sizeof(FLOAT)); memset(vlapl, 0, func->n_vlapl *np*sizeof(FLOAT)); } if(v2rho2 != NULL){ /* warning : lapl terms missing here */ assert(v2sigma2 != NULL && v2tau2 != NULL && v2lapl2 != NULL && v2rhosigma != NULL && v2rhotau != NULL && v2rholapl != NULL && v2sigmatau != NULL && v2sigmalapl != NULL && v2lapltau != NULL); memset(v2rho2, 0, func->n_v2rho2 *np*sizeof(FLOAT)); memset(v2sigma2, 0, func->n_v2sigma2 *np*sizeof(FLOAT)); memset(v2tau2, 0, func->n_v2tau2 *np*sizeof(FLOAT)); memset(v2lapl2, 0, func->n_v2lapl2 *np*sizeof(FLOAT)); memset(v2rhosigma, 0, func->n_v2rhosigma *np*sizeof(FLOAT)); memset(v2rhotau, 0, func->n_v2rhotau *np*sizeof(FLOAT)); memset(v2rholapl, 0, func->n_v2rholapl *np*sizeof(FLOAT)); memset(v2sigmatau, 0, func->n_v2sigmatau *np*sizeof(FLOAT)); memset(v2sigmalapl, 0, func->n_v2sigmalapl*np*sizeof(FLOAT)); memset(v2lapltau, 0, func->n_v2lapltau *np*sizeof(FLOAT)); } /* call functional */ if(func->info->mgga != NULL) func->info->mgga(func, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); if(func->mix_coef != NULL) XC(mix_func)(func, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } /* specializations */ inline void XC(mgga_exc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk) { XC(mgga)(p, np, rho, sigma, lapl, tau, zk, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } inline void XC(mgga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } inline void XC(mgga_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau) { XC(mgga)(p, np, rho, sigma, lapl, tau, NULL, vrho, vsigma, vlapl, vtau, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL, NULL); } inline void XC(mgga_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { XC(mgga)(p, np, rho, sigma, lapl, tau, NULL, NULL, NULL, NULL, NULL, v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, v2sigmalapl, v2sigmatau, v2lapltau); } libxc-2.0.2/src/gga.c0000644000100100017530000001317712167202377011236 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #include "funcs_gga.c" #include "funcs_hyb_gga.c" /* initialization */ int XC(gga_init)(XC(func_type) *func, const XC(func_info_type) *info, int nspin) { assert(func != NULL); /* initialize structure */ func->info = info; func->nspin = nspin; func->params = NULL; func->func = 0; func->n_func_aux = 0; func->func_aux = NULL; func->mix_coef = NULL; func->cam_omega = func->cam_alpha = func->cam_beta = 0.0; /* initialize spin counters */ func->n_zk = 1; func->n_rho = func->n_vrho = func->nspin; if(func->nspin == XC_UNPOLARIZED){ func->n_sigma = func->n_vsigma = 1; func->n_v2rho2 = func->n_v2rhosigma = func->n_v2sigma2 = 1; }else{ func->n_sigma = func->n_vsigma = func->n_v2rho2 = 3; func->n_v2rhosigma = func->n_v2sigma2 = 6; } /* see if we need to initialize the functional */ if(func->info->init != NULL) func->info->init(func); return 0; } /* Termination */ void XC(gga_end)(XC(func_type) *func) { assert(func != NULL); /* call internal termination routine */ if(func->info->end != NULL) func->info->end(func); /* terminate any auxiliary functional */ if(func->n_func_aux > 0){ int ii; for(ii=0; iin_func_aux; ii++){ XC(func_end)(func->func_aux[ii]); free(func->func_aux[ii]); } free(func->func_aux); func->n_func_aux = 0; } if(func->mix_coef != NULL){ free(func->mix_coef); func->mix_coef = NULL; } /* deallocate any used parameter */ if(func->params != NULL){ free(func->params); func->params = NULL; } } /* Some useful formulas: sigma_st = grad rho_s . grad rho_t zk = energy density per unit particle vrho_s = d zk / d rho_s vsigma_st = d n*zk / d sigma_st v2rho2_st = d^2 n*zk / d rho_s d rho_t v2rhosigma_svx = d^2 n*zk / d rho_s d sigma_tv v2sigma2_stvx = d^2 n*zk / d sigma_st d sigma_vx if nspin == 2 rho(2) = (u, d) sigma(3) = (uu, du, dd) vrho(2) = (u, d) vsigma(3) = (uu, du, dd) v2rho2(3) = (uu, du, dd) v2rhosigma(6) = (u_uu, u_ud, u_dd, d_uu, d_ud, d_dd) v2sigma2(6) = (uu_uu, uu_ud, uu_dd, ud_ud, ud_dd, dd_dd) */ void XC(gga)(const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { assert(func != NULL); /* sanity check */ if(zk != NULL && !(func->info->flags & XC_FLAGS_HAVE_EXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of Exc", func->info->name); exit(1); } if(vrho != NULL && !(func->info->flags & XC_FLAGS_HAVE_VXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of vxc", func->info->name); exit(1); } if(v2rho2 != NULL && !(func->info->flags & XC_FLAGS_HAVE_FXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of fxc", func->info->name); exit(1); } /* initialize output to zero */ if(zk != NULL) memset(zk, 0, func->n_zk*np*sizeof(FLOAT)); if(vrho != NULL){ assert(vsigma != NULL); memset(vrho, 0, func->n_vrho *np*sizeof(FLOAT)); memset(vsigma, 0, func->n_vsigma*np*sizeof(FLOAT)); } if(v2rho2 != NULL){ assert(v2rhosigma!=NULL && v2sigma2!=NULL); memset(v2rho2, 0, func->n_v2rho2 *np*sizeof(FLOAT)); memset(v2rhosigma, 0, func->n_v2rhosigma*np*sizeof(FLOAT)); memset(v2sigma2, 0, func->n_v2sigma2 *np*sizeof(FLOAT)); } /* call functional */ if(func->info->gga != NULL) func->info->gga(func, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2); if(func->mix_coef != NULL) XC(mix_func)(func, np, rho, sigma, NULL, NULL, zk, vrho, vsigma, NULL, NULL, v2rho2, v2sigma2, NULL, NULL, v2rhosigma, NULL, NULL, NULL, NULL, NULL); } /* specializations */ /* returns only energy */ inline void XC(gga_exc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk) { XC(gga)(p, np, rho, sigma, zk, NULL, NULL, NULL, NULL, NULL); } /* returns only potential */ inline void XC(gga_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *vrho, FLOAT *vsigma) { XC(gga)(p, np, rho, sigma, NULL, vrho, vsigma, NULL, NULL, NULL); } /* returns both energy and potential (the most common call usually) */ inline void XC(gga_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma) { XC(gga)(p, np, rho, sigma, zk, vrho, vsigma, NULL, NULL, NULL); } /* returns second derivatives */ inline void XC(gga_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga)(p, np, rho, sigma, NULL, NULL, NULL, v2rho2, v2rhosigma, v2sigma2); } libxc-2.0.2/src/gga_x_optx.c0000644000100100017530000000461112167202400012613 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_OPTX 110 /* Handy & Cohen OPTX 01 */ typedef struct{ FLOAT a, b, gamma; } gga_x_optx_params; static void gga_x_optx_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_optx_params)); XC(gga_x_optx_set_params)(p, 1.05151, 1.43169/X_FACTOR_C, 0.006); } void XC(gga_x_optx_set_params)(XC(func_type) *p, FLOAT a, FLOAT b, FLOAT gamma) { gga_x_optx_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_optx_params *) (p->params); params->a = a; params->b = b; params->gamma = gamma; } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT a, b, gamma; FLOAT f1, u, du, d2u; assert(p->params != NULL); a = ((gga_x_optx_params *) (p->params))->a; b = ((gga_x_optx_params *) (p->params))->b; gamma = ((gga_x_optx_params *) (p->params))->gamma; f1 = 1.0 + gamma*x*x; u = gamma*x*x/f1; *f = a + b*u*u; if(order < 1) return; du = 2.0*gamma*x/(f1*f1); *dfdx = 2.0*b*u*du; if(order < 2) return; d2u = 2.0*gamma/(f1*f1)*(1.0 - 4.0*gamma*x*x/f1); *d2fdx2 = 2.0*b*(du*du + u*d2u); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_optx) = { XC_GGA_X_OPTX, XC_EXCHANGE, "Handy & Cohen OPTX 01", XC_FAMILY_GGA, "NC Handy and AJ Cohen, Mol. Phys. 99, 403 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_optx_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/integrate.c0000644000100100017530000010643012167202400012440 00000000000000 /* Copyright (C) 2001-2004 the R Development Core Team Copyright (C) 2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /* DAG integration from QUADPACK This code has been adapted from R : A Computer Language for Statistical Data Analysis */ #include #include #include #include #define FALSE 0 #define TRUE 1 FLOAT integrate(integr_fn func, void *ex, FLOAT a, FLOAT b) { FLOAT epsabs, epsrel, result, abserr, *alist, *blist, *rlist, *elist; int limit, neval, ierr, *iord, last; #if SINGLE_PRECISION epsabs = 1e-5; epsrel = 1e-5; #else epsabs = 1e-10; epsrel = 1e-10; #endif limit = 1000; alist = (FLOAT *)malloc(limit*sizeof(FLOAT)); blist = (FLOAT *)malloc(limit*sizeof(FLOAT)); rlist = (FLOAT *)malloc(limit*sizeof(FLOAT)); elist = (FLOAT *)malloc(limit*sizeof(FLOAT)); iord = (int *)malloc(limit*sizeof(int)); rdqagse(func, ex, &a, &b, &epsabs, &epsrel, &limit, &result, &abserr, &neval, &ierr, alist, blist, rlist, elist, iord, &last); free(alist); free(blist); free(rlist); free(elist); free(iord); return result; } /* f2c-ed translations + modifications of QUADPACK functions from here down */ static void rdqk21(integr_fn f, void *ex, FLOAT *, FLOAT *, FLOAT *, FLOAT *, FLOAT *, FLOAT *); static void rdqpsrt(int *, int *, int *, FLOAT *, FLOAT *, int *, int *); static void rdqelg(int *, FLOAT *, FLOAT *, FLOAT *, FLOAT *, int *); void rdqagse(integr_fn f, void *ex, FLOAT *a, FLOAT *b, FLOAT *epsabs, FLOAT *epsrel, int *limit, FLOAT *result, FLOAT *abserr, int *neval, int *ier, FLOAT *alist__, FLOAT *blist, FLOAT *rlist, FLOAT *elist, int *iord, int *last) { /* Local variables */ int noext, extrap; int k,ksgn, nres; int ierro; int ktmin, nrmax; int iroff1, iroff2, iroff3; int id; int numrl2; int jupbnd; int maxerr; FLOAT res3la[3]; FLOAT rlist2[52]; FLOAT abseps, area, area1, area2, area12, dres, epmach; FLOAT a1, a2, b1, b2, defabs, defab1, defab2, oflow, uflow, resabs, reseps; FLOAT error1, error2, erro12, errbnd, erlast, errmax, errsum; FLOAT correc = 0.0, erlarg = 0.0, ertest = 0.0, small = 0.0; /* ***begin prologue dqagse ***date written 800101 (yymmdd) ***revision date 830518 (yymmdd) ***category no. h2a1a1 ***keywords automatic integrator, general-purpose, (end point) singularities, extrapolation, globally adaptive ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math. & progr. div. - k.u.leuven ***purpose the routine calculates an approximation result to a given definite integral i = integral of f over (a,b), hopefully satisfying following claim for accuracy abs(i-result) <= max(epsabs,epsrel*abs(i)). ***description computation of a definite integral standard fortran subroutine FLOAT precision version parameters on entry f - FLOAT precision function subprogram defining the integrand function f(x). the actual name for f needs to be declared e x t e r n a l in the driver program. a - FLOAT precision lower limit of integration b - FLOAT precision upper limit of integration epsabs - FLOAT precision absolute accuracy requested epsrel - FLOAT precision relative accuracy requested if epsabs <= 0 and epsrel < max(50*rel.mach.acc.,0.5d-28), the routine will end with ier = 6. limit - int gives an upperbound on the number of subintervals in the partition of (a,b) on return result - FLOAT precision approximation to the integral abserr - FLOAT precision estimate of the modulus of the absolute error, which should equal or exceed abs(i-result) neval - int number of integrand evaluations ier - int ier = 0 normal and reliable termination of the routine. it is assumed that the requested accuracy has been achieved. ier > 0 abnormal termination of the routine the estimates for integral and error are less reliable. it is assumed that the requested accuracy has not been achieved. error messages = 1 maximum number of subdivisions allowed has been achieved. one can allow more sub- divisions by increasing the value of limit (and taking the according dimension adjustments into account). however, if this yields no improvement it is advised to analyze the integrand in order to determine the integration difficulties. if the position of a local difficulty can be determined (e.g. singularity, discontinuity within the interval) one will probably gain from splitting up the interval at this point and calling the integrator on the subranges. if possible, an appropriate special-purpose integrator should be used, which is designed for handling the type of difficulty involved. = 2 the occurrence of roundoff error is detec- ted, which prevents the requested tolerance from being achieved. the error may be under-estimated. = 3 extremely bad integrand behaviour occurs at some points of the integration interval. = 4 the algorithm does not converge. roundoff error is detected in the extrapolation table. it is presumed that the requested tolerance cannot be achieved, and that the returned result is the best which can be obtained. = 5 the integral is probably divergent, or slowly convergent. it must be noted that divergence can occur with any other value of ier. = 6 the input is invalid, because epsabs <= 0 and epsrel < max(50*rel.mach.acc.,0.5d-28). result, abserr, neval, last, rlist(1), iord(1) and elist(1) are set to zero. alist(1) and blist(1) are set to a and b respectively. alist - FLOAT precision vector of dimension at least limit, the first last elements of which are the left end points of the subintervals in the partition of the given integration range (a,b) blist - FLOAT precision vector of dimension at least limit, the first last elements of which are the right end points of the subintervals in the partition of the given integration range (a,b) rlist - FLOAT precision vector of dimension at least limit, the first last elements of which are the integral approximations on the subintervals elist - FLOAT precision vector of dimension at least limit, the first last elements of which are the moduli of the absolute error estimates on the subintervals iord - int vector of dimension at least limit, the first k elements of which are pointers to the error estimates over the subintervals, such that elist(iord(1)), ..., elist(iord(k)) form a decreasing sequence, with k = last if last <= (limit/2+2), and k = limit+1-last otherwise last - int number of subintervals actually produced in the subdivision process ***references (none) ***routines called dqelg,dqk21,dqpsrt ***end prologue dqagse the dimension of rlist2 is determined by the value of limexp in subroutine dqelg (rlist2 should be of dimension (limexp+2) at least). list of major variables ----------------------- alist - list of left end points of all subintervals considered up to now blist - list of right end points of all subintervals considered up to now rlist(i) - approximation to the integral over (alist(i),blist(i)) rlist2 - array of dimension at least limexp+2 containing the part of the epsilon table which is still needed for further computations elist(i) - error estimate applying to rlist(i) maxerr - pointer to the interval with largest error estimate errmax - elist(maxerr) erlast - error on the interval currently subdivided (before that subdivision has taken place) area - sum of the integrals over the subintervals errsum - sum of the errors over the subintervals errbnd - requested accuracy max(epsabs,epsrel* abs(result)) *****1 - variable for the left interval *****2 - variable for the right interval last - index for subdivision nres - number of calls to the extrapolation routine numrl2 - number of elements currently in rlist2. if an appropriate approximation to the compounded integral has been obtained it is put in rlist2(numrl2) after numrl2 has been increased by one. small - length of the smallest interval considered up to now, multiplied by 1.5 erlarg - sum of the errors over the intervals larger than the smallest interval considered up to now extrap - logical variable denoting that the routine is attempting to perform extrapolation i.e. before subdividing the smallest interval we try to decrease the value of erlarg. noext - logical variable denoting that extrapolation is no longer allowed (true value) machine dependent constants --------------------------- epmach is the largest relative spacing. uflow is the smallest positive magnitude. oflow is the largest positive magnitude. */ /* ***first executable statement dqagse */ /* Parameter adjustments */ --iord; --elist; --rlist; --blist; --alist__; /* Function Body */ epmach = FLOAT_EPSILON; /* test on validity of parameters */ /* ------------------------------ */ *ier = 0; *neval = 0; *last = 0; *result = 0.; *abserr = 0.; alist__[1] = *a; blist[1] = *b; rlist[1] = 0.; elist[1] = 0.; if (*epsabs <= 0. && *epsrel < max(epmach * 50., 5e-29)) { *ier = 6; return; } /* first approximation to the integral */ /* ----------------------------------- */ uflow = FLOAT_MIN; oflow = FLOAT_MAX; ierro = 0; rdqk21(f, ex, a, b, result, abserr, &defabs, &resabs); /* test on accuracy. */ dres = ABS(*result); errbnd = max(*epsabs, *epsrel * dres); *last = 1; rlist[1] = *result; elist[1] = *abserr; iord[1] = 1; if (*abserr <= epmach * 100. * defabs && *abserr > errbnd) *ier = 2; if (*limit == 1) *ier = 1; if (*ier != 0 || (*abserr <= errbnd && *abserr != resabs) || *abserr == 0.) goto L140; /* initialization */ /* -------------- */ rlist2[0] = *result; errmax = *abserr; maxerr = 1; area = *result; errsum = *abserr; *abserr = oflow; nrmax = 1; nres = 0; numrl2 = 2; ktmin = 0; extrap = FALSE; noext = FALSE; iroff1 = 0; iroff2 = 0; iroff3 = 0; ksgn = -1; if (dres >= (1. - epmach * 50.) * defabs) { ksgn = 1; } /* main do-loop */ /* ------------ */ for (*last = 2; *last <= *limit; ++(*last)) { /* bisect the subinterval with the nrmax-th largest error estimate. */ a1 = alist__[maxerr]; b1 = (alist__[maxerr] + blist[maxerr]) * .5; a2 = b1; b2 = blist[maxerr]; erlast = errmax; rdqk21(f, ex, &a1, &b1, &area1, &error1, &resabs, &defab1); rdqk21(f, ex, &a2, &b2, &area2, &error2, &resabs, &defab2); /* improve previous approximations to integral and error and test for accuracy. */ area12 = area1 + area2; erro12 = error1 + error2; errsum = errsum + erro12 - errmax; area = area + area12 - rlist[maxerr]; if (defab1 == error1 || defab2 == error2) { goto L15; } if (ABS(rlist[maxerr] - area12) > ABS(area12) * 1e-5 || erro12 < errmax * .99) { goto L10; } if (extrap) { ++iroff2; } if (! extrap) { ++iroff1; } L10: if (*last > 10 && erro12 > errmax) { ++iroff3; } L15: rlist[maxerr] = area1; rlist[*last] = area2; errbnd = max(*epsabs, *epsrel * ABS(area)); /* test for roundoff error and eventually set error flag. */ if (iroff1 + iroff2 >= 10 || iroff3 >= 20) *ier = 2; if (iroff2 >= 5) ierro = 3; /* set error flag in the case that the number of subintervals equals limit. */ if (*last == *limit) *ier = 1; /* set error flag in the case of bad integrand behaviour at a point of the integration range. */ if (max(ABS(a1), ABS(b2)) <= (epmach * 100. + 1.) * (ABS(a2) + uflow * 1e3)) { *ier = 4; } /* append the newly-created intervals to the list. */ if (error2 > error1) { alist__[maxerr] = a2; alist__[*last] = a1; blist[*last] = b1; rlist[maxerr] = area2; rlist[*last] = area1; elist[maxerr] = error2; elist[*last] = error1; } else { alist__[*last] = a2; blist[maxerr] = b1; blist[*last] = b2; elist[maxerr] = error1; elist[*last] = error2; } /* call subroutine dqpsrt to maintain the descending ordering in the list of error estimates and select the subinterval with nrmax-th largest error estimate (to be bisected next). */ /*L30:*/ rdqpsrt(limit, last, &maxerr, &errmax, &elist[1], &iord[1], &nrmax); if (errsum <= errbnd) goto L115;/* ***jump out of do-loop */ if (*ier != 0) goto L100;/* ***jump out of do-loop */ if (*last == 2) goto L80; if (noext) goto L90; erlarg -= erlast; if (ABS(b1 - a1) > small) { erlarg += erro12; } if (extrap) { goto L40; } /* test whether the interval to be bisected next is the smallest interval. */ if (ABS(blist[maxerr] - alist__[maxerr]) > small) { goto L90; } extrap = TRUE; nrmax = 2; L40: if (ierro == 3 || erlarg <= ertest) { goto L60; } /* the smallest interval has the largest error. before bisecting decrease the sum of the errors over the larger intervals (erlarg) and perform extrapolation. */ id = nrmax; jupbnd = *last; if (*last > *limit / 2 + 2) { jupbnd = *limit + 3 - *last; } for (k = id; k <= jupbnd; ++k) { maxerr = iord[nrmax]; errmax = elist[maxerr]; if (ABS(blist[maxerr] - alist__[maxerr]) > small) { goto L90;/* ***jump out of do-loop */ } ++nrmax; /* L50: */ } /* perform extrapolation. */ L60: ++numrl2; rlist2[numrl2 - 1] = area; rdqelg(&numrl2, rlist2, &reseps, &abseps, res3la, &nres); ++ktmin; if (ktmin > 5 && *abserr < errsum * .001) { *ier = 5; } if (abseps >= *abserr) { goto L70; } ktmin = 0; *abserr = abseps; *result = reseps; correc = erlarg; ertest = max(*epsabs, *epsrel * ABS(reseps)); if (*abserr <= ertest) { goto L100;/* ***jump out of do-loop */ } /* prepare bisection of the smallest interval. */ L70: if (numrl2 == 1) { noext = TRUE; } if (*ier == 5) { goto L100; } maxerr = iord[1]; errmax = elist[maxerr]; nrmax = 1; extrap = FALSE; small *= .5; erlarg = errsum; goto L90; L80: small = ABS(*b - *a) * .375; erlarg = errsum; ertest = errbnd; rlist2[1] = area; L90: ; } L100:/* set final result and error estimate. */ /* ------------------------------------ */ if (*abserr == oflow) goto L115; if (*ier + ierro == 0) goto L110; if (ierro == 3) *abserr += correc; if (*ier == 0) *ier = 3; if (*result != 0. && area != 0.) goto L105; if (*abserr > errsum) goto L115; if (area == 0.) goto L130; goto L110; L105: if (*abserr / ABS(*result) > errsum / ABS(area)) { goto L115; } L110:/* test on divergence. */ if (ksgn == -1 && max(ABS(*result), ABS(area)) <= defabs * .01) { goto L130; } if (.01 > *result / area || *result / area > 100. || errsum > ABS(area)) { *ier = 5; } goto L130; L115:/* compute global integral sum. */ *result = 0.; for (k = 1; k <= *last; ++k) *result += rlist[k]; *abserr = errsum; L130: if (*ier > 2) L140: *neval = *last * 42 - 21; return; } /* rdqagse_ */ static void rdqelg(int *n, FLOAT *epstab, FLOAT * result, FLOAT *abserr, FLOAT *res3la, int *nres) { /* Local variables */ int i__, indx, ib, ib2, ie, k1, k2, k3, num, newelm, limexp; FLOAT delta1, delta2, delta3, e0, e1, e1abs, e2, e3, epmach, epsinf; FLOAT oflow, ss, res; FLOAT errA, err1, err2, err3, tol1, tol2, tol3; /* ***begin prologue dqelg ***refer to dqagie,dqagoe,dqagpe,dqagse ***revision date 830518 (yymmdd) ***keywords epsilon algorithm, convergence acceleration, extrapolation ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math & progr. div. - k.u.leuven ***purpose the routine determines the limit of a given sequence of approximations, by means of the epsilon algorithm of p.wynn. an estimate of the absolute error is also given. the condensed epsilon table is computed. only those elements needed for the computation of the next diagonal are preserved. ***description epsilon algorithm standard fortran subroutine FLOAT precision version parameters n - int epstab(n) contains the new element in the first column of the epsilon table. epstab - FLOAT precision vector of dimension 52 containing the elements of the two lower diagonals of the triangular epsilon table. the elements are numbered starting at the right-hand corner of the triangle. result - FLOAT precision resulting approximation to the integral abserr - FLOAT precision estimate of the absolute error computed from result and the 3 previous results res3la - FLOAT precision vector of dimension 3 containing the last 3 results nres - int number of calls to the routine (should be zero at first call) ***end prologue dqelg list of major variables ----------------------- e0 - the 4 elements on which the computation of a new e1 element in the epsilon table is based e2 e3 e0 e3 e1 new e2 newelm - number of elements to be computed in the new diagonal errA - errA = abs(e1-e0)+abs(e2-e1)+abs(new-e2) result - the element in the new diagonal with least value of errA machine dependent constants --------------------------- epmach is the largest relative spacing. oflow is the largest positive magnitude. limexp is the maximum number of elements the epsilon table can contain. if this number is reached, the upper diagonal of the epsilon table is deleted. */ /* ***first executable statement dqelg */ /* Parameter adjustments */ --res3la; --epstab; /* Function Body */ epmach = FLOAT_EPSILON; oflow = FLOAT_MAX; ++(*nres); *abserr = oflow; *result = epstab[*n]; if (*n < 3) { goto L100; } limexp = 50; epstab[*n + 2] = epstab[*n]; newelm = (*n - 1) / 2; epstab[*n] = oflow; num = *n; k1 = *n; for (i__ = 1; i__ <= newelm; ++i__) { k2 = k1 - 1; k3 = k1 - 2; res = epstab[k1 + 2]; e0 = epstab[k3]; e1 = epstab[k2]; e2 = res; e1abs = ABS(e1); delta2 = e2 - e1; err2 = ABS(delta2); tol2 = max(ABS(e2), e1abs) * epmach; delta3 = e1 - e0; err3 = ABS(delta3); tol3 = max(e1abs, ABS(e0)) * epmach; if (err2 <= tol2 && err3 <= tol3) { /* if e0, e1 and e2 are equal to within machine accuracy, convergence is assumed. */ *result = res;/* result = e2 */ *abserr = err2 + err3;/* abserr = ABS(e1-e0)+ABS(e2-e1) */ goto L100; /* ***jump out of do-loop */ } e3 = epstab[k1]; epstab[k1] = e1; delta1 = e1 - e3; err1 = ABS(delta1); tol1 = max(e1abs, ABS(e3)) * epmach; /* if two elements are very close to each other, omit a part of the table by adjusting the value of n */ if (err1 > tol1 && err2 > tol2 && err3 > tol3) { ss = 1. / delta1 + 1. / delta2 - 1. / delta3; epsinf = ABS(ss * e1); /* test to detect irregular behaviour in the table, and eventually omit a part of the table adjusting the value of n. */ if (epsinf > 1e-4) { goto L30; } } *n = i__ + i__ - 1; goto L50;/* ***jump out of do-loop */ L30:/* compute a new element and eventually adjust the value of result. */ res = e1 + 1. / ss; epstab[k1] = res; k1 += -2; errA = err2 + ABS(res - e2) + err3; if (errA <= *abserr) { *abserr = errA; *result = res; } } /* shift the table. */ L50: if (*n == limexp) { *n = (limexp / 2 << 1) - 1; } if (num / 2 << 1 == num) ib = 2; else ib = 1; ie = newelm + 1; for (i__ = 1; i__ <= ie; ++i__) { ib2 = ib + 2; epstab[ib] = epstab[ib2]; ib = ib2; } if (num != *n) { indx = num - *n + 1; for (i__ = 1; i__ <= *n; ++i__) { epstab[i__] = epstab[indx]; ++indx; } } /*L80:*/ if (*nres >= 4) { /* L90: */ *abserr = ABS(*result - res3la[3]) + ABS(*result - res3la[2]) + ABS(*result - res3la[1]); res3la[1] = res3la[2]; res3la[2] = res3la[3]; res3la[3] = *result; } else { res3la[*nres] = *result; *abserr = oflow; } L100:/* compute error estimate */ *abserr = max(*abserr, epmach * 5. * ABS(*result)); return; } /* rdqelg_ */ static void rdqk21(integr_fn f, void *ex, FLOAT *a, FLOAT *b, FLOAT *result, FLOAT *abserr, FLOAT *resabs, FLOAT *resasc) { /* Initialized data */ static FLOAT wg[5] = { .066671344308688137593568809893332, .149451349150580593145776339657697, .219086362515982043995534934228163, .269266719309996355091226921569469, .295524224714752870173892994651338 }; static FLOAT xgk[11] = { .995657163025808080735527280689003, .973906528517171720077964012084452, .930157491355708226001207180059508, .865063366688984510732096688423493, .780817726586416897063717578345042, .679409568299024406234327365114874, .562757134668604683339000099272694, .433395394129247190799265943165784, .294392862701460198131126603103866, .14887433898163121088482600112972,0. }; static FLOAT wgk[11] = { .011694638867371874278064396062192, .03255816230796472747881897245939, .05475589657435199603138130024458, .07503967481091995276704314091619, .093125454583697605535065465083366, .109387158802297641899210590325805, .123491976262065851077958109831074, .134709217311473325928054001771707, .142775938577060080797094273138717, .147739104901338491374841515972068, .149445554002916905664936468389821 }; /* Local variables */ FLOAT fv1[10], fv2[10], vec[21]; FLOAT absc, resg, resk, fsum, fval1, fval2; FLOAT hlgth, centr, reskh, uflow; FLOAT fc, epmach, dhlgth; int j, jtw, jtwm1; /* ***begin prologue dqk21 ***date written 800101 (yymmdd) ***revision date 830518 (yymmdd) ***category no. h2a1a2 ***keywords 21-point gauss-kronrod rules ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math. & progr. div. - k.u.leuven ***purpose to compute i = integral of f over (a,b), with error estimate j = integral of abs(f) over (a,b) ***description integration rules standard fortran subroutine FLOAT precision version parameters on entry f - FLOAT precision function subprogram defining the integrand function f(x). the actual name for f needs to be declared e x t e r n a l in the driver program. a - FLOAT precision lower limit of integration b - FLOAT precision upper limit of integration on return result - FLOAT precision approximation to the integral i result is computed by applying the 21-point kronrod rule (resk) obtained by optimal addition of abscissae to the 10-point gauss rule (resg). abserr - FLOAT precision estimate of the modulus of the absolute error, which should not exceed abs(i-result) resabs - FLOAT precision approximation to the integral j resasc - FLOAT precision approximation to the integral of abs(f-i/(b-a)) over (a,b) ***references (none) ***end prologue dqk21 the abscissae and weights are given for the interval (-1,1). because of symmetry only the positive abscissae and their corresponding weights are given. xgk - abscissae of the 21-point kronrod rule xgk(2), xgk(4), ... abscissae of the 10-point gauss rule xgk(1), xgk(3), ... abscissae which are optimally added to the 10-point gauss rule wgk - weights of the 21-point kronrod rule wg - weights of the 10-point gauss rule gauss quadrature weights and kronron quadrature abscissae and weights as evaluated with 80 decimal digit arithmetic by l. w. fullerton, bell labs, nov. 1981. list of major variables ----------------------- centr - mid point of the interval hlgth - half-length of the interval absc - abscissa fval* - function value resg - result of the 10-point gauss formula resk - result of the 21-point kronrod formula reskh - approximation to the mean value of f over (a,b), i.e. to i/(b-a) machine dependent constants --------------------------- epmach is the largest relative spacing. uflow is the smallest positive magnitude. */ /* ***first executable statement dqk21 */ epmach = FLOAT_EPSILON; uflow = FLOAT_MIN; centr = (*a + *b) * .5; hlgth = (*b - *a) * .5; dhlgth = ABS(hlgth); /* compute the 21-point kronrod approximation to the integral, and estimate the absolute error. */ resg = 0.; vec[0] = centr; for (j = 1; j <= 5; ++j) { jtw = j << 1; absc = hlgth * xgk[jtw - 1]; vec[(j << 1) - 1] = centr - absc; /* L5: */ vec[j * 2] = centr + absc; } for (j = 1; j <= 5; ++j) { jtwm1 = (j << 1) - 1; absc = hlgth * xgk[jtwm1 - 1]; vec[(j << 1) + 9] = centr - absc; vec[(j << 1) + 10] = centr + absc; } f(vec, 21, ex); fc = vec[0]; resk = wgk[10] * fc; *resabs = ABS(resk); for (j = 1; j <= 5; ++j) { jtw = j << 1; absc = hlgth * xgk[jtw - 1]; fval1 = vec[(j << 1) - 1]; fval2 = vec[j * 2]; fv1[jtw - 1] = fval1; fv2[jtw - 1] = fval2; fsum = fval1 + fval2; resg += wg[j - 1] * fsum; resk += wgk[jtw - 1] * fsum; *resabs += wgk[jtw - 1] * (ABS(fval1) + ABS(fval2)); /* L10: */ } for (j = 1; j <= 5; ++j) { jtwm1 = (j << 1) - 1; absc = hlgth * xgk[jtwm1 - 1]; fval1 = vec[(j << 1) + 9]; fval2 = vec[(j << 1) + 10]; fv1[jtwm1 - 1] = fval1; fv2[jtwm1 - 1] = fval2; fsum = fval1 + fval2; resk += wgk[jtwm1 - 1] * fsum; *resabs += wgk[jtwm1 - 1] * (ABS(fval1) + ABS(fval2)); /* L15: */ } reskh = resk * .5; *resasc = wgk[10] * ABS(fc - reskh); for (j = 1; j <= 10; ++j) { *resasc += wgk[j - 1] * (ABS(fv1[j - 1] - reskh) + ABS(fv2[j - 1] - reskh)); /* L20: */ } *result = resk * hlgth; *resabs *= dhlgth; *resasc *= dhlgth; *abserr = ABS((resk - resg) * hlgth); if (*resasc != 0. && *abserr != 0.) { *abserr = *resasc * min(1., POW(*abserr * 200. / *resasc, 1.5)); } if (*resabs > uflow / (epmach * 50.)) { *abserr = max(epmach * 50. * *resabs, *abserr); } return; } /* rdqk21_ */ static void rdqpsrt(int *limit, int *last, int *maxerr, FLOAT *ermax, FLOAT *elist, int *iord, int *nrmax) { /* Local variables */ int i, j, k, ido, jbnd, isucc, jupbn; FLOAT errmin, errmax; /* ***begin prologue dqpsrt ***refer to dqage,dqagie,dqagpe,dqawse ***routines called (none) ***revision date 810101 (yymmdd) ***keywords sequential sorting ***author piessens,robert,appl. math. & progr. div. - k.u.leuven de doncker,elise,appl. math. & progr. div. - k.u.leuven ***purpose this routine maintains the descending ordering in the list of the local error estimated resulting from the interval subdivision process. at each call two error estimates are inserted using the sequential search method, top-down for the largest error estimate and bottom-up for the smallest error estimate. ***description ordering routine standard fortran subroutine FLOAT precision version parameters (meaning at output) limit - int maximum number of error estimates the list can contain last - int number of error estimates currently in the list maxerr - int maxerr points to the nrmax-th largest error estimate currently in the list ermax - FLOAT precision nrmax-th largest error estimate ermax = elist(maxerr) elist - FLOAT precision vector of dimension last containing the error estimates iord - int vector of dimension last, the first k elements of which contain pointers to the error estimates, such that elist(iord(1)),..., elist(iord(k)) form a decreasing sequence, with k = last if last <= (limit/2+2), and k = limit+1-last otherwise nrmax - int maxerr = iord(nrmax) ***end prologue dqpsrt */ /* Parameter adjustments */ --iord; --elist; /* Function Body */ /* check whether the list contains more than two error estimates. */ if (*last <= 2) { iord[1] = 1; iord[2] = 2; goto Last; } /* this part of the routine is only executed if, due to a difficult integrand, subdivision increased the error estimate. in the normal case the insert procedure should start after the nrmax-th largest error estimate. */ errmax = elist[*maxerr]; if (*nrmax > 1) { ido = *nrmax - 1; for (i = 1; i <= ido; ++i) { isucc = iord[*nrmax - 1]; if (errmax <= elist[isucc]) break; /* out of for-loop */ iord[*nrmax] = isucc; --(*nrmax); /* L20: */ } } /*L30: compute the number of elements in the list to be maintained in descending order. this number depends on the number of subdivisions still allowed. */ if (*last > *limit / 2 + 2) jupbn = *limit + 3 - *last; else jupbn = *last; errmin = elist[*last]; /* insert errmax by traversing the list top-down, starting comparison from the element elist(iord(nrmax+1)). */ jbnd = jupbn - 1; for (i = *nrmax + 1; i <= jbnd; ++i) { isucc = iord[i]; if (errmax >= elist[isucc]) {/* ***jump out of do-loop */ /* L60: insert errmin by traversing the list bottom-up. */ iord[i - 1] = *maxerr; for (j = i, k = jbnd; j <= jbnd; j++, k--) { isucc = iord[k]; if (errmin < elist[isucc]) { /* goto L80; ***jump out of do-loop */ iord[k + 1] = *last; goto Last; } iord[k + 1] = isucc; } iord[i] = *last; goto Last; } iord[i - 1] = isucc; } iord[jbnd] = *maxerr; iord[jupbn] = *last; Last:/* set maxerr and ermax. */ *maxerr = iord[*nrmax]; *ermax = elist[*maxerr]; return; } /* rdqpsrt_ */ libxc-2.0.2/src/bessel.c0000644000100100017530000002210312167202377011742 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" static double bi0_data[12] = { -.07660547252839144951, 1.92733795399380827000, .22826445869203013390, .01304891466707290428, .00043442709008164874, .00000942265768600193, .00000014340062895106, .00000000161384906966, .00000000001396650044, .00000000000009579451, .00000000000000053339, .00000000000000000245 }; static double ai0_data[21] = { .07575994494023796, .00759138081082334, .00041531313389237, .00001070076463439, -.00000790117997921, -.00000078261435014, .00000027838499429, .00000000825247260, -.00000001204463945, .00000000155964859, .00000000022925563, -.00000000011916228, .00000000001757854, .00000000000112822, -.00000000000114684, .00000000000027155, -.00000000000002415, -.00000000000000608, .00000000000000314, -.00000000000000071, .00000000000000007 }; static double ai02_data[22] = { .05449041101410882, .00336911647825569, .00006889758346918, .00000289137052082, .00000020489185893, .00000002266668991, .00000000339623203, .00000000049406022, .00000000001188914, -.00000000003149915, -.00000000001321580, -.00000000000179419, .00000000000071801, .00000000000038529, .00000000000001539, -.00000000000004151, -.00000000000000954, .00000000000000382, .00000000000000176, -.00000000000000034, -.00000000000000027, .00000000000000003 }; /* Compute the exponentially scaled modified (hyperbolic) Bessel function of the first kind of order zero. based on the SLATEC routine by W. Fullerton */ double bessel_I0_scaled(const double x) { double y = fabs(x), r = 0.0; if(y < 2.0*GSL_SQRT_DBL_EPSILON) r = 1.0 - y; else if(y <= 3.0) r = exp(-y)*(2.75 + cheb_eval(y*y/4.5-1.0, bi0_data, 12)); else if(y <= 8.0) r = (.375 + cheb_eval((48.0/y - 11.0)/5.0, ai0_data, 21))/sqrt(y); else r = (.375 + cheb_eval(16.0/y - 1.0, ai02_data, 22))/sqrt(y); return r; } /* Compute the hyperbolic Bessel function of the first kind of order zero. based on the SLATEC routine by W. Fullerton */ double bessel_I0(const double x) { double y = fabs(x), r = 0.0; if(y < 2.0*GSL_SQRT_DBL_EPSILON) r = 1.0; else if(y <= 3.0) r = 2.75 + cheb_eval(y*y/4.5 - 1.0, bi0_data, 12); else if(y < GSL_LOG_DBL_MAX - 1.0) r = exp(y) * bessel_I0_scaled(x); else fprintf(stderr, "Overflow in bessel_I0\n"); return r; } static double bi1_data[11] = { -0.001971713261099859, 0.407348876675464810, 0.034838994299959456, 0.001545394556300123, 0.000041888521098377, 0.000000764902676483, 0.000000010042493924, 0.000000000099322077, 0.000000000000766380, 0.000000000000004741, 0.000000000000000024 }; static double ai1_data[21] = { -0.02846744181881479, -0.01922953231443221, -0.00061151858579437, -0.00002069971253350, 0.00000858561914581, 0.00000104949824671, -0.00000029183389184, -0.00000001559378146, 0.00000001318012367, -0.00000000144842341, -0.00000000029085122, 0.00000000012663889, -0.00000000001664947, -0.00000000000166665, 0.00000000000124260, -0.00000000000027315, 0.00000000000002023, 0.00000000000000730, -0.00000000000000333, 0.00000000000000071, -0.00000000000000006 }; static double ai12_data[22] = { 0.02857623501828014, -0.00976109749136147, -0.00011058893876263, -0.00000388256480887, -0.00000025122362377, -0.00000002631468847, -0.00000000383538039, -0.00000000055897433, -0.00000000001897495, 0.00000000003252602, 0.00000000001412580, 0.00000000000203564, -0.00000000000071985, -0.00000000000040836, -0.00000000000002101, 0.00000000000004273, 0.00000000000001041, -0.00000000000000382, -0.00000000000000186, 0.00000000000000033, 0.00000000000000028, -0.00000000000000003 }; double bessel_I1_scaled(const double x) { const double xmin = 2.0 * GSL_DBL_MIN; const double x_small = 2.0 * M_SQRT2 * GSL_SQRT_DBL_EPSILON; const double y = fabs(x); double r = 0.0; if(y == 0.0) r = 0.0; else if(y < xmin) fprintf(stderr, "Underflow error in bessel_I1_scaled\n"); else if(y < x_small) r = 0.5*x*exp(-y); else if(y <= 3.0) r = x*exp(-y)*(0.875 + cheb_eval(y*y/4.5 - 1.0, bi1_data, 11)); else{ if(y <= 8.0) r = (0.375 + cheb_eval((48.0/y - 11.0)/5.0, ai1_data, 21))/sqrt(y); else r = (0.375 + cheb_eval(16.0/y - 1.0, ai12_data, 22))/sqrt(y); r *= (x > 0.0 ? 1.0 : -1.0); } return r; } double bessel_I1(const double x) { const double xmin = 2.0 * GSL_DBL_MIN; const double x_small = 2.0 * M_SQRT2 * GSL_SQRT_DBL_EPSILON; const double y = fabs(x); double r = 0.0; if(y == 0.0) r = 0.0; else if(y < xmin) fprintf(stderr, "Underflow error in bessel_I1\n"); else if(y < x_small) r = 0.5*x; else if(y <= 3.0) r = x*(0.875 + cheb_eval(y*y/4.5 - 1.0, bi1_data, 11)); else r = exp(x)*bessel_I1_scaled(x); return r; } static double bk0_data[11] = { -0.03532739323390276872, 0.3442898999246284869, 0.03597993651536150163, 0.00126461541144692592, 0.00002286212103119451, 0.00000025347910790261, 0.00000000190451637722, 0.00000000001034969525, 0.00000000000004259816, 0.00000000000000013744, 0.00000000000000000035 }; static double ak0_data[17] = { -0.07643947903327941, -0.02235652605699819, 0.00077341811546938, -0.00004281006688886, 0.00000308170017386, -0.00000026393672220, 0.00000002563713036, -0.00000000274270554, 0.00000000031694296, -0.00000000003902353, 0.00000000000506804, -0.00000000000068895, 0.00000000000009744, -0.00000000000001427, 0.00000000000000215, -0.00000000000000033, 0.00000000000000005 }; static double ak02_data[14] = { -0.01201869826307592, -0.00917485269102569, 0.00014445509317750, -0.00000401361417543, 0.00000015678318108, -0.00000000777011043, 0.00000000046111825, -0.00000000003158592, 0.00000000000243501, -0.00000000000020743, 0.00000000000001925, -0.00000000000000192, 0.00000000000000020, -0.00000000000000002 }; double bessel_K0_scaled(const double x) { double r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K0_scaled\n"); else if(x <= 2.0) r = exp(x)*(-log(0.5*x)*bessel_I0(x) - 0.25 + cheb_eval(0.5*x*x - 1.0, bk0_data, 11)); else if(x <= 8.0) r = (1.25 + cheb_eval((16.0/x - 5.0)/3.0, ak0_data, 17))/sqrt(x); else r = (1.25 + cheb_eval(16.0/x - 1.0, ak02_data, 14))/sqrt(x); return r; } double bessel_K0(const double x) { double r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K0\n"); else if(x <= 2.0) r = -log(0.5*x)*bessel_I0(x) - 0.25 + cheb_eval(0.5*x*x - 1.0, bk0_data, 11); else r = exp(-x)*bessel_K0_scaled(x); return r; } static double bk1_data[11] = { 0.0253002273389477705, -0.3531559607765448760, -0.1226111808226571480, -0.0069757238596398643, -0.0001730288957513052, -0.0000024334061415659, -0.0000000221338763073, -0.0000000001411488392, -0.0000000000006666901, -0.0000000000000024274, -0.0000000000000000070 }; static double ak1_data[17] = { 0.27443134069738830, 0.07571989953199368, -0.00144105155647540, 0.00006650116955125, -0.00000436998470952, 0.00000035402774997, -0.00000003311163779, 0.00000000344597758, -0.00000000038989323, 0.00000000004720819, -0.00000000000604783, 0.00000000000081284, -0.00000000000011386, 0.00000000000001654, -0.00000000000000248, 0.00000000000000038, -0.00000000000000006 }; static double ak12_data[14] = { 0.06379308343739001, 0.02832887813049721, -0.00024753706739052, 0.00000577197245160, -0.00000020689392195, 0.00000000973998344, -0.00000000055853361, 0.00000000003732996, -0.00000000000282505, 0.00000000000023720, -0.00000000000002176, 0.00000000000000215, -0.00000000000000022, 0.00000000000000002 }; double bessel_K1_scaled(const double x) { double r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K1_scaled\n"); else if(x <= 2.0) r = exp(x)*(log(0.5*x)*bessel_I1(x) + (0.75 + cheb_eval(.5*x*x - 1.0, bk1_data, 11))/x); else if(x <= 8.0) r = (1.25 + cheb_eval((16.0/x - 5.0)/3.0, ak1_data, 17))/sqrt(x); else r = (1.25 + cheb_eval(16.0/x - 1.0, ak12_data, 14))/sqrt(x); return r; } double bessel_K1(const double x) { double r = 0.0; if(x <= 0.0) fprintf(stderr, "Domain error in bessel_K1\n"); else if(x<2.0*GSL_DBL_MIN) fprintf(stderr, "Overflow error in bessel_K1\n"); else if(x <= 2.0) r = log(0.5*x)*bessel_I1(x) + (0.75 + cheb_eval(0.5*x*x - 1.0, bk1_data, 11))/x; else r = exp(-x)*bessel_K1_scaled(x); return r; } libxc-2.0.2/src/lda_c_rpa.c0000644000100100017530000000401012167202400012351 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" /************************************************************************ Random Phase Approximation (RPA) ************************************************************************/ #define XC_LDA_C_RPA 3 /* Random Phase Approximation */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT a = 0.0311, b = -0.048, c = 0.009, d = -0.017; FLOAT lrs; lrs = log(r->rs[1]); r->zk = a*lrs + b + c*r->rs[1]*lrs + d*r->rs[1]; if(r->order < 1) return; r->dedrs = a/r->rs[1] + c*(lrs + 1.0) + d; /* no spin polarization for the moment */ r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = -a/r->rs[2] + c/r->rs[1]; r->d2edrsz = r->d2edz2 = 0.0; if(r->order < 3) return; r->d3edrs3 = 2.0*a/(r->rs[1]*r->rs[2]) - c/r->rs[2]; r->d3edrs2z = r->d3edrsz2 = r->d3edz3 = 0.0; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_rpa) = { XC_LDA_C_RPA, XC_CORRELATION, "Random Phase Approximation (RPA)", XC_FAMILY_LDA, "M Gell-Mann and KA Brueckner, Phys. Rev. 106, 364 (1957)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/gga_c_op.c0000644000100100017530000001560212167202377012231 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_OP_B88 87 /* one-parameter progressive functional (B88 version) */ #define XC_GGA_C_OP_PBE 86 /* one-parameter progressive functional (PBE version) */ #define XC_GGA_C_OP_G96 85 /* one-parameter progressive functional (G96 version) */ #define XC_GGA_C_OP_XALPHA 84 /* one-parameter progressive functional (G96 version) */ typedef struct{ FLOAT qOPab; void (*enhancement_factor) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); } gga_c_op_params; static void gga_c_op_init(XC(func_type) *p) { gga_c_op_params *params; assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(gga_c_op_params)); params = (gga_c_op_params *) (p->params); if(p->info->number != XC_GGA_C_OP_XALPHA){ p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); } switch(p->info->number){ case XC_GGA_C_OP_B88: XC(func_init) (p->func_aux[0], XC_GGA_X_B88, XC_POLARIZED); params->enhancement_factor = XC(gga_x_b88_enhance); params->qOPab = 2.3670; break; case XC_GGA_C_OP_PBE: XC(func_init) (p->func_aux[0], XC_GGA_X_PBE, XC_POLARIZED); params->enhancement_factor = XC(gga_x_pbe_enhance); params->qOPab = 2.3789; break; case XC_GGA_C_OP_G96: XC(func_init) (p->func_aux[0], XC_GGA_X_G96, XC_POLARIZED); params->enhancement_factor = XC(gga_x_g96_enhance); params->qOPab = 2.3638; break; case XC_GGA_C_OP_XALPHA: params->enhancement_factor = NULL; params->qOPab = 2.5654; break; default: fprintf(stderr, "Internal error in gga_c_op\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static const FLOAT a1 = 1.5214, a2 = 0.5764, b1 = 1.1284, b2 = 0.3183; gga_c_op_params *params; FLOAT eu_f, eu_dfdx, eu_d2fdx2, ed_f, ed_dfdx, ed_d2fdx2; FLOAT cnst, cnst13, pref, opz, omz, opz13, omz13, beta_num, beta_den, beta, beta2, f_num, f_den; FLOAT dbeta_numdz, dbeta_numdxs[2], dbeta_dendz, dbeta_dendxs[2], dbetadz, dbetadxs[2]; FLOAT df_numdz, df_numdrs, df_numdbeta, df_dendrs, df_dendbeta, dfdbeta; assert(p != NULL && p->params != NULL); params = (gga_c_op_params *) (p->params); if(ABS(r->zeta) > 1.0 - p->info->min_zeta){ r->f = 0.0; }else{ /* call enhancement factor */ if(p->info->number != XC_GGA_C_OP_XALPHA){ params->enhancement_factor(p->func_aux[0], r->order, r->xs[0], &eu_f, &eu_dfdx, &eu_d2fdx2); params->enhancement_factor(p->func_aux[0], r->order, r->xs[1], &ed_f, &ed_dfdx, &ed_d2fdx2); }else{ eu_f = ed_f = 1.0; eu_dfdx = ed_dfdx = 0.0; eu_d2fdx2 = ed_d2fdx2 = 0.0; } cnst = 4.0*M_PI/3.0; cnst13 = CBRT(cnst); pref = params->qOPab*2.0*X_FACTOR_C/(M_CBRT2*cnst13); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = POW(opz, 1.0/3.0); omz13 = POW(omz, 1.0/3.0); beta_num = pref * opz13*omz13 * eu_f*ed_f; beta_den = opz13*eu_f + omz13*ed_f; beta = beta_num/beta_den; beta2 = beta*beta; f_num = -opz*omz*(a1*beta + a2*r->rs); f_den = 4.0*cnst*beta2*(beta2 + b1*r->rs*beta + b2*r->rs*r->rs); r->f = f_num/f_den; } if(r->order < 1) return; if(ABS(r->zeta) > 1.0 - p->info->min_zeta){ r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = 0.0; }else{ dbeta_numdz = pref * (-2.0*r->zeta/(3.0*opz13*opz13*omz13*omz13)) * eu_f*ed_f; dbeta_numdxs[0] = pref * opz13*omz13 * eu_dfdx*ed_f; dbeta_numdxs[1] = pref * opz13*omz13 * eu_f*ed_dfdx; dbeta_dendz = eu_f/(3.0*opz13*opz13) - ed_f/(3.0*omz13*omz13); dbeta_dendxs[0] = opz13*eu_dfdx; dbeta_dendxs[1] = omz13*ed_dfdx; dbetadz = ( dbeta_numdz*beta_den - beta_num*dbeta_dendz )/(beta_den*beta_den); dbetadxs[0] = (dbeta_numdxs[0]*beta_den - beta_num*dbeta_dendxs[0])/(beta_den*beta_den); dbetadxs[1] = (dbeta_numdxs[1]*beta_den - beta_num*dbeta_dendxs[1])/(beta_den*beta_den); df_numdz = 2.0*r->zeta*(a1*beta + a2*r->rs); df_numdrs = -opz*omz*a2; df_numdbeta = -opz*omz*a1; df_dendrs = 4.0*cnst*beta2*(b1*beta + 2.0*b2*r->rs); df_dendbeta = 4.0*cnst*beta*(4.0*beta2 + 3.0*b1*r->rs*beta + 2.0*b2*r->rs*r->rs); dfdbeta = (df_numdbeta*f_den - f_num*df_dendbeta)/(f_den*f_den); r->dfdrs = (df_numdrs*f_den - f_num*df_dendrs)/(f_den*f_den); r->dfdz = df_numdz/f_den + dfdbeta*dbetadz; r->dfdxt = 0.0; r->dfdxs[0] = dfdbeta*dbetadxs[0]; r->dfdxs[1] = dfdbeta*dbetadxs[1]; } if(r->order < 2) return; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_op_b88) = { XC_GGA_C_OP_B88, XC_CORRELATION, "one-parameter progressive functional (B88 version)", XC_FAMILY_GGA, "T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 110, 10664 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_op_pbe) = { XC_GGA_C_OP_PBE, XC_CORRELATION, "one-parameter progressive functional (PBE version)", XC_FAMILY_GGA, "T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 111, 5656 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_op_g96) = { XC_GGA_C_OP_G96, XC_CORRELATION, "one-parameter progressive functional (G96 version)", XC_FAMILY_GGA, "T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 111, 5656 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_op_xalpha) = { XC_GGA_C_OP_XALPHA, XC_CORRELATION, "one-parameter progressive functional (Xalpha version)", XC_FAMILY_GGA, "T Tsuneda, T Suzumura, and K Hirao, J. Chem. Phys. 111, 5656 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-12, 1e-32, 0.0, 1e-10, gga_c_op_init, NULL, NULL, work_gga_c, }; libxc-2.0.2/src/lda_c_1d_csc.c0000644000100100017530000001531712167202400012737 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_C_1D_CSC 18 /* Casula, Sorella, and Senatore 1D correlation */ typedef struct{ int interaction; /* 0: exponentially screened; 1: soft-Coulomb */ int ii; /* index in the parameter list */ FLOAT bb; /* screening parameter */ } lda_c_1d_csc_params; static void lda_c_1d_csc_init(XC(func_type) *p) { assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(lda_c_1d_csc_params)); /* default value is soft-Coulomb with beta=1.0 */ XC(lda_c_1d_csc_set_params)(p, 1, 1.0); } void XC(lda_c_1d_csc_set_params)(XC(func_type) *p, int interaction, FLOAT bb) { lda_c_1d_csc_params *params; assert(p != NULL && p->params != NULL); params = (lda_c_1d_csc_params *)(p->params); assert(params != NULL); params->interaction = -1; params->ii = -1; if(interaction == 0){ if (bb == 0.1) params->ii = 0; else if(bb == 0.3) params->ii = 1; else if(bb == 0.5) params->ii = 2; else if(bb == 0.75) params->ii = 3; else if(bb == 1.0) params->ii = 4; else if(bb == 2.0) params->ii = 5; else if(bb == 4.0) params->ii = 6; }else if(interaction == 1){ if (bb == 0.5) params->ii = 7 + 0; else if(bb == 1.0) params->ii = 7 + 1; } if(params->ii < 0){ fprintf(stderr, "Invalid value of parameters (inter,b) = (%d,%f) in lda_c_1d_csc_set_params", interaction, bb); exit(1); } params->interaction = interaction; params->bb = bb; } typedef struct { FLOAT A, B, C, D, E, n1, n2, alpha, beta, m; } lda_csc_param_t; static void csc_func(lda_csc_param_t *pp, XC(lda_work_t) *r, FLOAT *func, FLOAT *dfunc, FLOAT *d2func) { FLOAT rs_n1, rs_n2, rs_m, arg, larg, den, aux, num; FLOAT darg, dnum, dden, daux; FLOAT d2arg, d2num, d2den, d2aux; rs_n1 = POW(r->rs[1], pp->n1); rs_n2 = POW(r->rs[1], pp->n2); rs_m = POW(r->rs[1], pp->m); arg = 1.0 + pp->alpha*r->rs[1] + pp->beta*rs_m; larg = LOG(arg); den = pp->A + pp->B*r->rs[1] + pp->C*rs_n1 + pp->D*rs_n2; aux = r->rs[1] + pp->E*r->rs[2]; num = -aux*larg; *func = num/den; *func /= 2.0; /* conversion from Ry to Hartree */ if(r->order < 1) return; darg = pp->alpha + pp->beta*pp->m*rs_m/r->rs[1]; dden = pp->B + pp->C*pp->n1*rs_n1/r->rs[1] + pp->D*pp->n2*rs_n2/r->rs[1]; daux = 1.0 + 2.0*pp->E*r->rs[1]; dnum = -(daux*larg + aux*darg/arg); *dfunc = (dnum*den - dden*num)/(den*den); *dfunc /= 2.0; /* conversion from Ry to Hartree */ if(r->order < 2) return; d2arg = pp->beta*pp->m*(pp->m - 1.0)*rs_m/r->rs[2]; d2den = pp->C*pp->n1*(pp->n1 - 1.0)*rs_n1/r->rs[2] + pp->D*pp->n2*(pp->n2 - 1.0)*rs_n2/r->rs[2]; d2aux = 2.0*pp->E; d2num = -(2.0*daux*arg*darg - aux*darg*darg + d2aux*arg*arg*larg + aux*arg*d2arg)/(arg*arg); *d2func = (2.0*num*dden*dden - 2.0*den*dden*dnum - den*num*d2den + den*den*d2num)/(den*den*den); *d2func /= 2.0; /* conversion from Ry to Hartree */ } static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { lda_csc_param_t pp[2][9] = { { /* paramagnetic */ { 4.66, 0.0, 2.092, 3.735, 0.0, 1.379, 2.0, 23.63, 109.9, 1.837}, /* exponentially screened interaction */ { 9.5, 0.0, 1.85, 5.64, 0.0, 0.882, 2.0, 5.346, 6.69, 3.110}, { 16.40, 0.0, 2.90, 6.235, 0.0, 0.908, 2.0, 3.323, 2.23, 3.368}, { 22.53, 0.0, 2.09, 7.363, 0.0, 0.906, 2.0, 2.029, 0.394, 4.070}, { 32.1, 0.0, 3.77, 7.576, 0.0, 0.941, 2.0, 1.63, 0.198, 4.086}, {110.5, 0.0, 7.90, 8.37, 0.0, 1.287, 2.0, 1.399, 0.0481, 4.260}, {413.0, 0.0, 10.8, 7.99, 0.0, 1.549, 2.0, 1.308, 0.0120, 4.165}, { 7.40, 1.120, 1.890, 0.0964, 0.0250, 2.0, 3.0, 2.431, 0.0142, 2.922}, /* soft-Coulomb interaction */ {18.40, 0.0, 7.501, 0.10185, 0.012827, 2.0, 3.0, 1.511, 0.258, 4.424} },{ /* ferromagnetic */ { 4.66, 0.0, 2.092, 3.735, 0.0, 1.379, 2.0, 23.63, 109.9, 1.837}, /* exponentially screened interaction */ { 9.5, 0.0, 1.85, 5.64, 0.0, 0.882, 2.0, 5.346, 6.69, 3.110}, { 16.40, 0.0, 2.90, 6.235, 0.0, 0.908, 2.0, 3.323, 2.23, 3.368}, { 22.53, 0.0, 2.09, 7.363, 0.0, 0.906, 2.0, 2.029, 0.394, 4.070}, { 32.1, 0.0, 3.77, 7.576, 0.0, 0.941, 2.0, 1.63, 0.198, 4.086}, {110.5, 0.0, 7.90, 8.37, 0.0, 1.287, 2.0, 1.399, 0.0481, 4.260}, {413.0, 0.0, 10.8, 7.99, 0.0, 1.549, 2.0, 1.308, 0.0120, 4.165}, { 7.40, 1.120, 1.890, 0.0964, 0.0250, 2.0, 3.0, 2.431, 0.0142, 2.922}, /* soft-Coulomb interaction */ { 5.24, 0.0, 1.568, 0.12856, 0.003201, 2.0, 3.0, 0.0538, 1.56e-5, 2.958} } }; int ii; FLOAT zk_p, zk_f, dzk_p, dzk_f, d2zk_p, d2zk_f; assert(p->params != NULL); ii = ((lda_c_1d_csc_params *)p->params)->ii; csc_func(&(pp[0][ii]), r, &zk_p, &dzk_p, &d2zk_p); r->zk = zk_p; if(p->nspin == XC_POLARIZED){ csc_func(&(pp[1][ii]), r, &zk_f, &dzk_f, &d2zk_f); r->zk += (zk_f - zk_p)*r->zeta*r->zeta; } if(r->order < 1) return; r->dedrs = dzk_p; if(p->nspin == XC_POLARIZED){ r->dedrs += (dzk_f - dzk_p)*r->zeta*r->zeta; r->dedz = 2.0*(zk_f - zk_p)*r->zeta; }else r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = d2zk_p; if(p->nspin == XC_POLARIZED){ r->d2edrs2 += (d2zk_f - d2zk_p)*r->zeta*r->zeta; r->d2edrsz = 2.0*(dzk_f - dzk_p)*r->zeta; r->d2edz2 = 2.0*(zk_f - zk_p); }else{ r->d2edrsz = 0.0; r->d2edz2 = 0.0; } } #define XC_DIMENSIONS 1 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_1d_csc) = { XC_LDA_C_1D_CSC, XC_CORRELATION, "Casula, Sorella & Senatore", XC_FAMILY_LDA, "M Casula, S Sorella, and G Senatore, Phys. Rev. B 74, 245427 (2006)", XC_FLAGS_1D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_1d_csc_init, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/gga_x_wc.c0000644000100100017530000000423212167202400012231 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_WC 118 /* Wu & Cohen */ static FLOAT wc_mu, wc_c; static void gga_x_wc_init(XC(func_type) *p_) { wc_mu = 0.2195149727645171; wc_c = (146.0/2025.0)*(4.0/9.0) - (73.0/405.0)*(2.0/3.0) + (wc_mu - 10.0/81.0); } void XC(gga_x_wc_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { const FLOAT kappa = 0.8040; FLOAT s, s2; FLOAT aux1, aux2, f0, df0, d2f0, dd; s = X2S*x; s2 = s*s; aux1 = wc_mu - 10.0/81.0; aux2 = exp(-s2); f0 = kappa + 10.0/81.0*s2 + s2*aux1*aux2 + log(1.0 + wc_c*s2*s2); *f = 1.0 + kappa*(1.0 - kappa/f0); if(order < 1) return; df0 = 20.0/81.0*s + 2.0*s*aux1*aux2*(1.0 - s2) + 4.0*wc_c*s*s2/(1.0 + wc_c*s2*s2); *dfdx = X2S*kappa*kappa*df0/(f0*f0); if(order < 2) return; dd = 1.0 + wc_c*s2*s2; d2f0 = 20.0/81.0 + 2.0*aux1*aux2*(1.0 - 5.0*s2 + 2.0*s2*s2) - 4.0*wc_c*s2*(dd - 4.0)/(dd*dd); *d2fdx2 = X2S*X2S*kappa*kappa/(f0*f0)*(d2f0 - 2.0*df0*df0/f0); } #define func XC(gga_x_wc_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_wc) = { XC_GGA_X_WC, XC_EXCHANGE, "Wu & Cohen", XC_FAMILY_GGA, "Z Wu and RE Cohen, Phys. Rev. B 73, 235116 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_wc_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/mix_func.c0000644000100100017530000001404212167202400012263 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define is_mgga(id) ((id) == XC_FAMILY_MGGA || (id) == XC_FAMILY_HYB_MGGA) #define is_gga(id) ((id) == XC_FAMILY_GGA || (id) == XC_FAMILY_HYB_GGA || is_mgga(id)) #define is_lda(id) ((id) == XC_FAMILY_LDA || is_gga(is)) #define safe_free(pt) if(pt != NULL) free(pt) void XC(mix_func) (const XC(func_type) *func, int np, const FLOAT *rho, const FLOAT *sigma, const FLOAT *lapl, const FLOAT *tau, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *vlapl, FLOAT *vtau, FLOAT *v2rho2, FLOAT *v2sigma2, FLOAT *v2lapl2, FLOAT *v2tau2, FLOAT *v2rhosigma, FLOAT *v2rholapl, FLOAT *v2rhotau, FLOAT *v2sigmalapl, FLOAT *v2sigmatau, FLOAT *v2lapltau) { const XC(func_type) *aux; FLOAT *zk_, *vrho_, *vsigma_, *vlapl_, *vtau_; FLOAT *v2rho2_, *v2sigma2_, *v2lapl2_, *v2tau2_; FLOAT *v2rhosigma_, *v2rholapl_, *v2rhotau_; FLOAT *v2sigmalapl_, *v2sigmatau_, *v2lapltau_; int ip, ii; /* prepare buffers that will hold the results from the individual functionals */ zk_ = NULL; vrho_ = vsigma_ = vlapl_ = vtau_ = NULL; v2rho2_ = v2sigma2_ = v2lapl2_ = v2tau2_ = NULL; v2rhosigma_ = v2rholapl_ = v2rhotau_ = NULL; v2sigmalapl_ = v2sigmatau_ = v2lapltau_ = NULL; if(zk != NULL) zk_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_zk); if(vrho != NULL){ vrho_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vrho); if(is_gga(func->info->family)){ vsigma_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vsigma); } if(is_mgga(func->info->family)){ vlapl_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vlapl); vtau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_vtau); } } if(v2rho2 != NULL){ v2rho2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rho2); if(is_gga(func->info->family)){ v2sigma2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2sigma2); v2rhosigma_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rhosigma); } if(is_mgga(func->info->family)){ v2lapl2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2lapl2); v2tau2_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2tau2); v2rholapl_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rholapl); v2rhotau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2rhotau); v2sigmalapl_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2sigmalapl); v2sigmatau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2sigmatau); v2lapltau_ = (FLOAT *) malloc(sizeof(FLOAT)*np*func->n_v2lapltau); } } /* we now add the different components */ for(ii=0; iin_func_aux; ii++){ aux = func->func_aux[ii]; switch(aux->info->family){ case XC_FAMILY_LDA: XC(lda)(aux, np, rho, zk_, vrho_, v2rho2_, NULL); break; case XC_FAMILY_GGA: XC(gga)(aux, np, rho, sigma, zk_, vrho_, vsigma_, v2rho2_, v2rhosigma_, v2sigma2_); break; case XC_FAMILY_MGGA: XC(mgga)(aux, np, rho, sigma, lapl, tau, zk_, vrho_, vsigma_, vlapl_, vtau_, v2rho2_, v2sigma2_, v2lapl2_, v2tau2_, v2rhosigma_, v2rholapl_, v2rhotau_, v2sigmalapl_, v2sigmatau_, v2lapltau_); break; } if(zk != NULL) for(ip = 0; ip < np*func->n_zk; ip++) zk[ip] += func->mix_coef[ii] * zk_[ip]; if(vrho != NULL){ for(ip = 0; ip < np*func->n_vrho; ip++) vrho[ip] += func->mix_coef[ii] * vrho_[ip]; if(is_gga(func->info->family) && is_gga(aux->info->family)) for(ip = 0; ip < np*func->n_vsigma; ip++) vsigma[ip] += func->mix_coef[ii] * vsigma_[ip]; if(is_mgga(func->info->family) && is_mgga(aux->info->family)){ for(ip = 0; ip < np*func->n_vlapl; ip++) vlapl[ip] += func->mix_coef[ii] * vlapl_[ip]; for(ip = 0; ip < np*func->n_vtau; ip++) vtau[ip] += func->mix_coef[ii] * vtau_[ip]; } } if(v2rho2 != NULL){ for(ip = 0; ip < np*func->n_v2rho2; ip++) v2rho2[ip] += func->mix_coef[ii] * v2rho2_[ip]; if(is_gga(func->info->family) && is_gga(aux->info->family)){ for(ip = 0; ip < np*func->n_v2rhosigma; ip++) v2rhosigma[ip] += func->mix_coef[ii] * v2rhosigma_[ip]; for(ip = 0; ip < np*func->n_v2sigma2; ip++) v2sigma2[ip] += func->mix_coef[ii] * v2sigma2_[ip]; } if(is_mgga(func->info->family) && is_mgga(aux->info->family)){ for(ip = 0; ip < np*func->n_v2lapl2; ip++) v2lapl2[ip] += func->mix_coef[ii] * v2lapl2_[ip]; for(ip = 0; ip < np*func->n_v2tau2; ip++) v2tau2[ip] += func->mix_coef[ii] * v2tau2_[ip]; for(ip = 0; ip < np*func->n_v2rholapl; ip++) v2rholapl[ip] += func->mix_coef[ii] * v2rholapl_[ip]; for(ip = 0; ip < np*func->n_v2rhotau; ip++) v2rhotau[ip] += func->mix_coef[ii] * v2rhotau_[ip]; for(ip = 0; ip < np*func->n_v2sigmalapl; ip++) v2sigmalapl[ip] += func->mix_coef[ii] * v2sigmalapl_[ip]; for(ip = 0; ip < np*func->n_v2sigmatau; ip++) v2sigmatau[ip] += func->mix_coef[ii] * v2sigmatau_[ip]; for(ip = 0; ip < np*func->n_v2lapltau; ip++) v2lapltau[ip] += func->mix_coef[ii] * v2lapltau_[ip]; } } } /* deallocate internal buffers */ safe_free(zk_); safe_free(vrho_); safe_free(vsigma_); safe_free(vlapl_); safe_free(vtau_); safe_free(v2rho2_); safe_free(v2sigma2_); safe_free(v2lapl2_); safe_free(v2tau2_); safe_free(v2rhosigma_); safe_free(v2rholapl_); safe_free(v2rhotau_); safe_free(v2sigmalapl_); safe_free(v2sigmatau_); safe_free(v2lapltau_); } libxc-2.0.2/src/gga_x_ssb_sw.c0000644000100100017530000001073212167202400013122 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_SSB_SW 90 /* Swarta, Sola and Bickelhaupt correction to PBE */ #define XC_GGA_X_SSB 91 /* Swarta, Sola and Bickelhaupt */ #define XC_GGA_X_SSB_D 92 /* Swarta, Sola and Bickelhaupt dispersion */ typedef struct{ FLOAT A, B, C, D, E; } gga_x_ssb_sw_params; static void gga_x_ssb_sw_init(XC(func_type) *p) { gga_x_ssb_sw_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_ssb_sw_params)); XC(gga_x_ssb_sw_set_params)(p, 1.0515, 0.191458, 0.254443, 0.180708, 4.036674); } void XC(gga_x_ssb_sw_set_params)(XC(func_type) *p, FLOAT A, FLOAT B, FLOAT C, FLOAT D, FLOAT E) { gga_x_ssb_sw_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_ssb_sw_params *) (p->params); params->A = A; params->B = B; params->C = C; params->D = D; params->E = E; } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT ss, ss2, ss4, den1, den2; gga_x_ssb_sw_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_ssb_sw_params *) (p->params); ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; den1 = 1.0 + params->C*ss2; den2 = 1.0 + params->E*ss4; *f = params->A + params->B*ss2/den1 - params->D*ss2/den2; if(order < 1) return; *dfdx = params->B*2.0*ss/(den1*den1) - params->D*2.0*ss*(1.0 - params->E*ss2*ss2)/(den2*den2); *dfdx *= X2S; if(order < 2) return; *d2fdx2 = params->B*(2.0 -6.0*params->C*ss2)/(den1*den1*den1) - params->D*2.0*(1.0 - 3.0*params->E*ss4*(4.0 - params->E*ss4))/(den2*den2*den2); *d2fdx2 *= X2S*X2S; } #include "work_gga_x.c" static void gga_x_ssb_init(XC(func_type) *p) { static const FLOAT u = -1.205643, F = 0.995010, B = 0.137574; static int funcs_id [3] = {XC_LDA_X, XC_GGA_X_SSB_SW, XC_GGA_X_KT1}; static FLOAT funcs_coef[3] = {-1.0, 1.0, 1.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_ssb_sw_set_params)(p->func_aux[1], 1.071769, 0.137574, 0.187883, 0.137574*(1.0 + 1.205643), 6.635315); XC(gga_x_kt_set_params)(p->func_aux[2], u*F*X_FACTOR_C*B*(X2S*X2S), 0.1); } static void gga_x_ssb_d_init(XC(func_type) *p) { static const FLOAT u = -0.749940, F = 0.949488, B = 0.197465; static int funcs_id [3] = {XC_LDA_X, XC_GGA_X_SSB_SW, XC_GGA_X_KT1}; static FLOAT funcs_coef[3] = {-1.0, 1.0, 1.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_ssb_sw_set_params)(p->func_aux[1], 1.079966, 0.197465, 0.272729, 0.197465*(1.0 + 0.749940), 5.873645); XC(gga_x_kt_set_params)(p->func_aux[2], u*F*X_FACTOR_C*B*(X2S*X2S), 0.1); } const XC(func_info_type) XC(func_info_gga_x_ssb_sw) = { XC_GGA_X_SSB_SW, XC_EXCHANGE, "Swarta, Sola and Bickelhaupt correction to PBE", XC_FAMILY_GGA, "M Swart, M Sola, and FM Bickelhaupt, J. Comp. Meth. Sci. Engin. 9, 69 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ssb_sw_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_ssb) = { XC_GGA_X_SSB, XC_EXCHANGE, "Swarta, Sola and Bickelhaupt", XC_FAMILY_GGA, "M Swart, M Sola, and FM Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ssb_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_gga_x_ssb_d) = { XC_GGA_X_SSB_D, XC_EXCHANGE, "Swarta, Sola and Bickelhaupt dispersion", XC_FAMILY_GGA, "M Swart, M Sola, and FM Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ssb_d_init, NULL, NULL, NULL }; libxc-2.0.2/src/work_gga_x.c0000644000100100017530000001144312167202400012604 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ /************************************************************************ This file is to be included in GGA exchange functionals. As often these functionals are written as a function of s = |grad n|/n^(4/3), this routine performs the necessary conversions between a functional of s and of rho. ************************************************************************/ #ifndef HEADER # define HEADER 1 #endif #ifndef XC_DIMENSIONS # define XC_DIMENSIONS 3 #endif static void #ifdef XC_KINETIC_FUNCTIONAL work_gga_k #else work_gga_x #endif (const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { FLOAT sfact, x_factor_c, alpha, beta, dens; int is, ip, order; #if HEADER == 2 FLOAT sfact2; #endif /* alpha is the power of rho in the corresponding LDA beta is the power of rho in the expression for x */ beta = 1.0 + 1.0/XC_DIMENSIONS; /* exponent of the density in expression for x */ #ifndef XC_KINETIC_FUNCTIONAL alpha = beta; # if XC_DIMENSIONS == 2 x_factor_c = -X_FACTOR_2D_C; # else /* three dimensions */ x_factor_c = -X_FACTOR_C; # endif #else # if XC_DIMENSIONS == 2 # else /* three dimensions */ alpha = 5.0/3.0; x_factor_c = K_FACTOR_C; # endif #endif sfact = (p->nspin == XC_POLARIZED) ? 1.0 : 2.0; #if HEADER == 2 sfact2 = sfact*sfact; #endif order = -1; if(zk != NULL) order = 0; if(vrho != NULL) order = 1; if(v2rho2 != NULL) order = 2; if(order < 0) return; for(ip = 0; ip < np; ip++){ dens = (p->nspin == XC_UNPOLARIZED) ? rho[0] : rho[0] + rho[1]; if(dens < p->info->min_dens) goto end_ip_loop; for(is=0; isnspin; is++){ FLOAT gdm, ds, rhoLDA; FLOAT x, f, dfdx, d2fdx2, lvsigma, lv2sigma2, lvsigmax, lvrho; int js = (is == 0) ? 0 : 2; int ks = (is == 0) ? 0 : 5; if(rho[is] < p->info->min_dens) continue; gdm = max(SQRT(sigma[js])/sfact, p->info->min_grad); ds = rho[is]/sfact; rhoLDA = POW(ds, alpha); x = gdm/POW(ds, beta); dfdx = d2fdx2 = 0.0; lvsigma = lv2sigma2 = lvsigmax = lvrho = 0.0; #if HEADER == 1 func(p, order, x, &f, &dfdx, &d2fdx2); #elif HEADER == 2 /* this second header is useful for functionals that depend explicitly both on x and on sigma */ func(p, order, x, gdm*gdm, &f, &dfdx, &lvsigma, &d2fdx2, &lv2sigma2, &lvsigmax); lvsigma /= sfact2; lvsigmax /= sfact2; lv2sigma2 /= sfact2*sfact2; #elif HEADER == 3 /* this second header is useful for functionals that depend explicitly both on x and on rho*/ func(p, order, x, ds, &f, &dfdx, &lvrho); #endif if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk += sfact*x_factor_c*rhoLDA*f; if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[is] += x_factor_c*(rhoLDA/ds)*(alpha*f - beta*dfdx*x) + x_factor_c*rhoLDA*lvrho; if(gdm>p->info->min_grad) vsigma[js] = sfact*x_factor_c*rhoLDA*(lvsigma + dfdx*x/(2.0*sigma[js])); } if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[js] = x_factor_c*rhoLDA/(ds*ds) * ((alpha - 1.0)*alpha*f + beta*(beta - 2.0*alpha + 1.0)*x*dfdx + beta*beta*x*x*d2fdx2)/sfact; if(gdm>p->info->min_grad){ v2rhosigma[ks] = x_factor_c*(rhoLDA/ds) * (alpha*lvsigma - beta*x*lvsigmax + ((alpha - beta)*x*dfdx - beta*x*x*d2fdx2)/(2.0*sigma[js])); v2sigma2 [ks] = sfact*x_factor_c*rhoLDA* (lv2sigma2 + lvsigmax*x/sigma[js] + (d2fdx2*x - dfdx)*x/(4.0*sigma[js]*sigma[js])); } } } if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk /= dens; /* we want energy per particle */ end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2rhosigma += p->n_v2rhosigma; v2sigma2 += p->n_v2sigma2; } } } libxc-2.0.2/src/gga_x_ityh.c0000644000100100017530000001060212167202400012573 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_ITYH 529 /* short-range recipe for exchange GGA functionals */ typedef struct{ int func_id; void (*enhancement_factor) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2); } gga_x_ityh_params; static void gga_x_ityh_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_x_ityh_params)); /* random functional, mainly intended for testing */ ((gga_x_ityh_params *) (p->params))->func_id = -1; XC(gga_x_ityh_set_params)(p, XC_GGA_X_B88, 0.2); } void XC(gga_x_ityh_set_params)(XC(func_type) *p, int func_id, FLOAT omega) { gga_x_ityh_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_ityh_params *) (p->params); p->cam_omega = omega; /* if func_id == -1 do nothing */ if(func_id != -1 && params->func_id == -1){ /* intialize stuff */ p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc(sizeof(XC(func_type) )); } if(func_id != -1 && params->func_id != func_id){ if(params->func_id != -1) XC(func_end) (p->func_aux[0]); params->func_id = func_id; XC(func_init) (p->func_aux[0], params->func_id, p->nspin); switch(params->func_id){ case XC_GGA_X_WC: params->enhancement_factor = XC(gga_x_wc_enhance); break; case XC_GGA_X_PBE: case XC_GGA_X_PBE_R: case XC_GGA_X_PBE_SOL: case XC_GGA_X_XPBE: case XC_GGA_X_PBE_JSJR: case XC_GGA_X_PBEK1_VDW: case XC_GGA_X_RGE2: case XC_GGA_X_APBE: params->enhancement_factor = XC(gga_x_pbe_enhance); break; case XC_GGA_X_PW91: case XC_GGA_X_MPW91: params->enhancement_factor = XC(gga_x_pw91_enhance); break; case XC_GGA_X_RPBE: params->enhancement_factor = XC(gga_x_rpbe_enhance); break; case XC_GGA_X_HTBS: params->enhancement_factor = XC(gga_x_htbs_enhance); break; case XC_GGA_X_B88: case XC_GGA_X_OPTB88_VDW: case XC_GGA_X_MB88: params->enhancement_factor = XC(gga_x_b88_enhance); break; case XC_GGA_X_G96: params->enhancement_factor = XC(gga_x_g96_enhance); break; default: fprintf(stderr, "Internal error in gga_x_ityh\n"); exit(1); } } } #define HEADER 3 static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT ds, FLOAT *f, FLOAT *dfdx, FLOAT *lvrho) { gga_x_ityh_params *params; FLOAT e_f, e_dfdx, e_d2fdx2; FLOAT k_GGA, K_GGA, aa, f_aa, df_aa, d2f_aa, d3f_aa; FLOAT dk_GGAdr, dk_GGAdx, daadr, daadx; assert(p != NULL && p->params != NULL); params = (gga_x_ityh_params *) (p->params); /* call enhancement factor */ params->enhancement_factor(p->func_aux[0], order, x, &e_f, &e_dfdx, &e_d2fdx2); K_GGA = 2.0*X_FACTOR_C*e_f; k_GGA = SQRT(9.0*M_PI/K_GGA)*CBRT(ds); aa = p->cam_omega/(2.0*k_GGA); XC(lda_x_attenuation_function)(0, order, aa, &f_aa, &df_aa, &d2f_aa, &d3f_aa); *f = e_f*f_aa; if(order < 1) return; dk_GGAdr = k_GGA/(3.0*ds); dk_GGAdx = -k_GGA*e_dfdx/(2.0*e_f); daadr = -aa*dk_GGAdr/k_GGA; daadx = -aa*dk_GGAdx/k_GGA; *dfdx = e_dfdx*f_aa + e_f*df_aa*daadx; *lvrho = e_f*df_aa*daadr; } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ityh) = { XC_GGA_X_ITYH, XC_EXCHANGE, "Short-range recipe for exchange GGA functionals", XC_FAMILY_GGA, "H Iikura, T Tsuneda, T Yanai, and K Hirao, J. Chem. Phys. 115, 3540 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_ityh_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_xc_th.c0000644000100100017530000004140412167202400012400 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /* WARNING: These functionals should be checked!!! */ #define XC_GGA_XC_TH_FL 196 /* Tozer and Handy v. FL */ #define XC_GGA_XC_TH_FC 197 /* Tozer and Handy v. FC */ #define XC_GGA_XC_TH_FCFO 198 /* Tozer and Handy v. FCFO */ #define XC_GGA_XC_TH_FCO 199 /* Tozer and Handy v. FCO */ #define XC_GGA_XC_TH1 154 /* Tozer and Handy v. 1 */ #define XC_GGA_XC_TH2 155 /* Tozer and Handy v. 2 */ #define XC_GGA_XC_TH3 156 /* Tozer and Handy v. 3 */ #define XC_GGA_XC_TH4 157 /* Tozer and Handy v. 4 */ typedef struct{ int n, *b, *c, *d; FLOAT *a, *omega; } gga_xc_th_params; /* parameters for TH_FL */ static int n_TH_FL = 4; static FLOAT omega_TH_FL[] = {-0.106141e01, +0.898203e00, -0.134439e01, +0.302369e00}; /* parameters for TH_FC */ static int n_TH_FC = 12; /* parameters for TH_FCFO */ static int n_TH_FCFO = 20; static FLOAT omega_TH_FCFO[] = {-0.864448e+00, +0.565130e+00, -0.127306e+01, +0.309681e+00, -0.287658e+00, +0.588767e+00, -0.252700e+00, +0.223563e-01, +0.140131e-01, -0.826608e-01, +0.556080e-01, -0.936227e-02, -0.677146e-02, +0.515199e-01, -0.874213e-01, +0.423827e-01, +0.431940e+00, -0.691153e+00, -0.637866e+00, +0.107565e+01}; /* parameters for TH_FCO */ static int n_TH_FCO = 20; static FLOAT omega_TH_FCO[] = {-0.962998e+00, +0.860233e+00, -0.154092e+01, +0.381602e+00, -0.210208e+00, +0.391496e+00, -0.107660e+00, -0.105324e-01, +0.837384e-02, -0.617859e-01, +0.383072e-01, -0.526905e-02, -0.381514e-02, +0.321541e-01, -0.568280e-01, +0.288585e-01, +0.368326e+00, -0.328799e+00, -0.122595e+01, +0.136412e+01}; /* parameters for TH1 */ static int n_TH1 = 21; static FLOAT a_TH1[] = {7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 1.0}; static int b_TH1[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0}; static int c_TH1[] = {0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0, 0}; static int d_TH1[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0, 0, 0, 0, 0}; static FLOAT omega_TH1[] = {-0.728255e+00, +0.331699e+00, -0.102946e+01, +0.235703e+00, -0.876221e-01, +0.140854e+00, +0.336982e-01, -0.353615e-01, +0.497930e-02, -0.645900e-01, +0.461795e-01, -0.757191e-02, -0.242717e-02, +0.428140e-01, -0.744891e-01, +0.386577e-01, -0.352519e+00, +0.219805e+01 -0.372927e+01, +0.194441e+01, +0.128877e+00}; /* parameters for TH2 */ static int n_TH2 = 19; static FLOAT a_TH2[] = {13.0/12.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 17.0/12.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0}; static int b_TH2[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1}; static int c_TH2[] = {0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0}; static int d_TH2[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0}; static FLOAT omega_TH2[] = {+0.678831e+00, -0.175821e+01, +0.127676e+01, -0.160789e+01, +0.365610e+00, -0.181327e+00, +0.146973e+00, +0.147141e+00, -0.716917e-01, -0.407167e-01, +0.214625e-01, -0.768156e-03, +0.310377e-01, -0.720326e-01, +0.446562e-01, -0.266802e+00, +0.150822e+01, -0.194515e+01, +0.679078e+00}; /* parameters for TH3 */ static int n_TH3 = 19; static FLOAT a_TH3[] = {7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 17.0/12.0, 9.0/6.0, 10.0/6.0, 11.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 10.0/6.0, 11.0/6.0, 12.0/6.0, 7.0/6.0, 8.0/6.0, 9.0/6.0, 10.0/6.0, 13.0/12.0}; static int b_TH3[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 0}; static int c_TH3[] = {0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 0, 0, 0, 0, 0, 0, 0, 0}; static int d_TH3[] = {0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0}; static FLOAT omega_TH3[] = {-0.142542e+00, -0.783603e+00, -0.188875e+00, +0.426830e-01, -0.304953e+00, +0.430407e+00, -0.997699e-01, +0.355789e-02, -0.344374e-01, +0.192108e-01, -0.230906e-02, +0.235189e-01, -0.331157e-01, +0.121316e-01, +0.441190e+00, -0.227167e+01, +0.403051e+01, -0.228074e+01, +0.360204e-01}; /* parameters for TH4 */ static int n_TH4 = 19; static FLOAT omega_TH4[] = {+0.677353e-01, -0.106763e+01, -0.419018e-01, +0.226313e-01, -0.222478e+00, +0.283432e+00, -0.165089e-01, -0.167204e-01, -0.332362e-01, +0.162254e-01, -0.984119e-03, +0.376713e-01, -0.653419e-01, +0.222835e-01, +0.375782e+00, -0.190675e+01, +0.322494e+01, -0.168698e+01, -0.235810e-01}; static void gga_xc_th_init(XC(func_type) *p) { gga_xc_th_params *params; assert(p->params == NULL); p->params = (gga_xc_th_params *)malloc(sizeof(gga_xc_th_params)); params = (gga_xc_th_params *)p->params; /* most functionals share the same a, b, c, d */ params->a = a_TH1; params->b = b_TH1; params->c = c_TH1; params->d = d_TH1; switch(p->info->number){ case XC_GGA_XC_TH_FL: p->func = 0; params->n = n_TH_FL; params->omega = omega_TH_FL; break; case XC_GGA_XC_TH_FC: p->func = 1; params->n = n_TH_FC; params->omega = omega_TH_FCFO; break; case XC_GGA_XC_TH_FCFO: p->func = 2; params->n = n_TH_FCFO; params->omega = omega_TH_FCFO; break; case XC_GGA_XC_TH_FCO: p->func = 3; params->n = n_TH_FCO; params->omega = omega_TH_FCO; break; case XC_GGA_XC_TH1: p->func = 4; params->n = n_TH1; params->omega = omega_TH1; break; case XC_GGA_XC_TH2: p->func = 5; params->n = n_TH2; params->a = a_TH2; params->b = b_TH2; params->c = c_TH2; params->d = d_TH2; params->omega = omega_TH2; break; case XC_GGA_XC_TH3: p->func = 6; params->n = n_TH3; params->a = a_TH3; params->b = b_TH3; params->c = c_TH3; params->d = d_TH3; params->omega = omega_TH3; break; case XC_GGA_XC_TH4: p->func = 7; params->n = n_TH4; params->a = a_TH3; params->b = b_TH3; params->c = c_TH3; params->d = d_TH3; params->omega = omega_TH4; break; default: fprintf(stderr, "Internal error in gga_xc_th\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { gga_xc_th_params *params; int ii; FLOAT opz, omz, XX[2], YY; FLOAT ddens, dXXdxs[2], dXXdz[2], dYYdxt; FLOAT d2dens, d2XXdxs2[2], d2XXdzxs[2], d2YYdxt2; assert(p->params != NULL); params = (gga_xc_th_params *) p->params; opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; XX[0] = 0.5*r->xs[0]*opz; XX[1] = 0.5*r->xs[1]*omz; YY = 2.0*(XX[0] + XX[1]) - r->xt*r->xt; r->f = 0.0; if(r->order >= 1){ ddens = -3.0*r->dens/r->rs; dXXdxs[0] = 0.5*opz; dXXdxs[1] = 0.5*omz; dXXdz[0] = 0.5*r->xs[0]; dXXdz[1] = -0.5*r->xs[1]; dYYdxt = -2.0*r->xt; r->dfdrs = r->dfdz = r->dfdxt = r->dfdxs[0] = r->dfdxs[1] = 0.0; } if(r->order >= 2){ d2dens = -4.0*ddens/r->rs; d2XXdzxs[0] = 0.5; d2XXdzxs[1] = -0.5; d2YYdxt2 = -2.0; r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdrsxs[0] = r->d2fdrsxs[1] = 0.0; r->d2fdz2 = r->d2fdzxt = r->d2fdzxs[0] = r->d2fdzxs[1] = 0.0; r->d2fdxt2 = r->d2fdxtxs[0] = r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = r->d2fdxs2[1] = r->d2fdxs2[2] = 0.0; } for(ii=0; iin; ii++){ FLOAT fz[2], Rid, Ri, Si, Xi, Yi; FLOAT dfz[2], dRidrs, dRidz, dSidz, dXidz, dXidxs[2], dYidz, dYidxs[2], dYidxt; FLOAT d2fz[2], d2Ridrs2, d2Ridrsz, d2Ridz2, d2Sidz2, d2Xidz2, d2Xidxs2[2], d2Xidzxs[2], d2Yidxt2, d2Yidxs2[2], d2Yidzxs[2]; fz[0] = POW(opz, params->a[ii]); fz[1] = POW(omz, params->a[ii]); Rid = POW(r->dens/2.0, params->a[ii]); Ri = Rid*(fz[0] + fz[1]); /* b = 0 || 1 */ Si = (params->b[ii] == 0) ? 1.0 : r->zeta*r->zeta; /* c = 0 || 1 || 2 */ switch(params->c[ii]){ case 0: Xi = 1.0; break; case 1: Xi = 0.5*(XX[0] + XX[1]); break; case 2: Xi = 0.5*(XX[0]*XX[0] + XX[1]*XX[1]); break; } /* d = 0 || 1 */ Yi = (params->d[ii] == 0) ? 1.0 : YY; /* the parametrization in the paper is for the energy per volume */ r->f += params->omega[ii]*Ri*Si*Xi*Yi/r->dens; if(r->order < 1) continue; if(params->a[ii] == 1.0){ dfz[0] = 1.0; dfz[1] = -1.0; }else{ dfz[0] = (ABS(opz) < p->info->min_zeta) ? 0.0 : params->a[ii]*fz[0]/opz; dfz[1] = (ABS(omz) < p->info->min_zeta) ? 0.0 : -params->a[ii]*fz[1]/omz; } dRidrs = params->a[ii]*Ri*ddens/r->dens; dRidz = Rid*(dfz[0] + dfz[1]); /* b = 0 || 1 */ dSidz = (params->b[ii] == 0) ? 0.0 : 2.0*r->zeta; /* c = 0 || 1 || 2 */ switch(params->c[ii]){ case 0: dXidz = dXidxs[0] = dXidxs[1] = 0.0; break; case 1: dXidz = 0.5*(dXXdz[0] + dXXdz[1]); dXidxs[0] = 0.5*dXXdxs[0]; dXidxs[1] = 0.5*dXXdxs[1]; break; case 2: dXidz = (XX[0]*dXXdz[0] + XX[1]*dXXdz[1]); dXidxs[0] = XX[0]*dXXdxs[0]; dXidxs[1] = XX[1]*dXXdxs[1]; break; } /* d = 0 || 1 */ if(params->d[ii] == 0){ dYidz = dYidxt = dYidxs[0] = dYidxs[1] = 0.0; }else{ dYidz = 2.0*(dXXdz[0] + dXXdz[1]); dYidxt = dYYdxt; dYidxs[0] = 2.0*dXXdxs[0]; dYidxs[1] = 2.0*dXXdxs[1]; } r->dfdrs += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*Xi*Yi/r->dens; r->dfdz += params->omega[ii]*(dRidz*Si*Xi*Yi + Ri*dSidz*Xi*Yi + Ri*Si*dXidz*Yi + Ri*Si*Xi*dYidz)/r->dens; r->dfdxt += params->omega[ii]*Ri*Si*Xi*dYidxt/r->dens; r->dfdxs[0] += params->omega[ii]*Ri*Si*(dXidxs[0]*Yi + Xi*dYidxs[0])/r->dens; r->dfdxs[1] += params->omega[ii]*Ri*Si*(dXidxs[1]*Yi + Xi*dYidxs[1])/r->dens; if(r->order < 2) continue; if(params->a[ii] == 1.0){ d2fz[0] = d2fz[1] = 0.0; }else{ d2fz[0] = (ABS(opz) < p->info->min_zeta) ? 0.0 : (params->a[ii] - 1.0)*dfz[0]/opz; d2fz[1] = (ABS(omz) < p->info->min_zeta) ? 0.0 : -(params->a[ii] - 1.0)*dfz[1]/omz; } d2Ridrs2 = params->a[ii]/r->dens*(dRidrs*ddens + Ri*(d2dens - ddens*ddens/r->dens)); d2Ridrsz = params->a[ii]*Rid*(ddens/r->dens)*(dfz[0] + dfz[1]); d2Ridz2 = Rid*(d2fz[0] + d2fz[1]); /* b = 0 || 1 */ d2Sidz2 = (params->b[ii] == 0) ? 0.0 : 2.0; /* c = 0 || 1 || 2 */ switch(params->c[ii]){ case 0: d2Xidz2 = d2Xidxs2[0] = d2Xidxs2[1] = d2Xidzxs[0] = d2Xidzxs[1] = 0.0; break; case 1: d2Xidz2 = d2Xidxs2[0] = d2Xidxs2[1] = 0.0; d2Xidzxs[0] = 0.5*d2XXdzxs[0]; d2Xidzxs[1] = 0.5*d2XXdzxs[1]; d2Xidxs2[0] = 0.5*d2XXdxs2[0]; d2Xidxs2[1] = 0.5*d2XXdxs2[1]; break; case 2: d2Xidz2 = (dXXdz[0]*dXXdz[0] + dXXdz[1]*dXXdz[1]); d2Xidxs2[0] = dXXdxs[0]*dXXdxs[0]; d2Xidxs2[1] = dXXdxs[1]*dXXdxs[1]; d2Xidzxs[0] = dXXdz[0]*dXXdxs[0] + XX[0]*d2XXdzxs[0]; d2Xidzxs[1] = dXXdz[1]*dXXdxs[1] + XX[1]*d2XXdzxs[1]; d2Xidxs2[0] = dXXdxs[0]*dXXdxs[0]; d2Xidxs2[1] = dXXdxs[1]*dXXdxs[1]; break; } /* d = 0 || 1 */ if(params->d[ii] == 0){ d2Yidxt2 = d2Yidxs2[0] = d2Yidxs2[1] = d2Yidzxs[0] = d2Yidzxs[1] = 0.0; }else{ d2Yidxt2 = d2YYdxt2; d2Yidxs2[0] = 2.0*d2XXdxs2[0]; d2Yidxs2[1] = 2.0*d2XXdxs2[1]; d2Yidzxs[0] = 2.0*d2XXdzxs[0]; d2Yidzxs[1] = 2.0*d2XXdzxs[1]; } r->d2fdrs2 += params->omega[ii]*(d2Ridrs2 - 2.0*dRidrs*ddens/r->dens - Ri*(d2dens - 2.0*ddens*ddens/r->dens)/r->dens)*Si*Xi*Yi/r->dens; r->d2fdrsz += params->omega[ii]* (- (dRidz*Si*Xi*Yi + Ri*dSidz*Xi*Yi + Ri*Si*dXidz*Yi + Ri*Si*Xi*dYidz)*ddens/r->dens + (d2Ridrsz*Si*Xi*Yi + dRidrs*dSidz*Xi*Yi + dRidrs*Si*dXidz*Yi + dRidrs*Si*Xi*dYidz))/r->dens; r->d2fdrsxt += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*Xi*dYidxt/r->dens;; r->d2fdrsxs[0] += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*(dXidxs[0]*Yi + Xi*dYidxs[0])/r->dens; r->d2fdrsxs[1] += params->omega[ii]*(dRidrs - Ri*ddens/r->dens)*Si*(dXidxs[1]*Yi + Xi*dYidxs[1])/r->dens; r->d2fdz2 += params->omega[ii]* (2.0*(dRidz*dSidz*Xi*Yi + dRidz*Si*dXidz*Yi + dRidz*Si*Xi*dYidz + Ri*dSidz*dXidz*Yi + Ri*dSidz*Xi*dYidz + Ri*Si*dXidz*dYidz) + d2Ridz2*Si*Xi*Yi + Ri*d2Sidz2*Xi*Yi + Ri*Si*d2Xidz2*Yi)/r->dens; r->d2fdzxt += params->omega[ii]*(dRidz*Si*Xi*dYidxt + Ri*dSidz*Xi*dYidxt + Ri*Si*dXidz*dYidxt)/r->dens; r->d2fdzxs[0] += params->omega[ii]* ((dRidz*Si + Ri*dSidz)*(dXidxs[0]*Yi + Xi*dYidxs[0]) + Ri*Si*(d2Xidzxs[0]*Yi + dXidz*dYidxs[0] + dXidxs[0]*dYidz + Xi*d2Yidzxs[0]))/r->dens; r->d2fdzxs[1] += params->omega[ii]* ((dRidz*Si + Ri*dSidz)*(dXidxs[1]*Yi + Xi*dYidxs[1]) + Ri*Si*(d2Xidzxs[1]*Yi + dXidz*dYidxs[1] + dXidxs[1]*dYidz + Xi*d2Yidzxs[1]))/r->dens; r->d2fdxt2 += params->omega[ii]*Ri*Si*Xi*d2Yidxt2/r->dens; r->d2fdxtxs[0] += params->omega[ii]*Ri*Si*dXidxs[0]*dYidxt/r->dens; r->d2fdxtxs[1] += params->omega[ii]*Ri*Si*dXidxs[1]*dYidxt/r->dens; r->d2fdxs2[0] += params->omega[ii]*Ri*Si*(d2Xidxs2[0]*Yi + 2.0*dXidxs[0]*dYidxs[0])/r->dens; r->d2fdxs2[1] += 0.0; r->d2fdxs2[2] += params->omega[ii]*Ri*Si*(d2Xidxs2[1]*Yi + 2.0*dXidxs[1]*dYidxs[1])/r->dens; } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_xc_th_fl) = { XC_GGA_XC_TH_FL, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FL", XC_FAMILY_GGA, "DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_th_fc) = { XC_GGA_XC_TH_FC, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FC", XC_FAMILY_GGA, "DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_th_fcfo) = { XC_GGA_XC_TH_FCFO, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FCFO", XC_FAMILY_GGA, "DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_th_fco) = { XC_GGA_XC_TH_FCO, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. FCO", XC_FAMILY_GGA, "DJ Tozer, NC Handy, amd WH Green, Chem. Phys. Lett. 273, 183-194 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_th1) = { XC_GGA_XC_TH1, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 1", XC_FAMILY_GGA, "DJ Tozer and NC Handy, J. Chem. Phys. 108, 2545 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_th2) = { XC_GGA_XC_TH2, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 2", XC_FAMILY_GGA, "DJ Tozer and NC Handy, J. Phys. Chem. A 102, 3162 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_th3) = { XC_GGA_XC_TH3, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 3", XC_FAMILY_GGA, "DJ Tozer and NC Handy, Mol. Phys. 94, 707 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_xc_th4) = { XC_GGA_XC_TH4, XC_EXCHANGE_CORRELATION, "Tozer and Handy v. 4", XC_FAMILY_GGA, "DJ Tozer and NC Handy, Mol. Phys. 94, 707 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_th_init, NULL, NULL, work_gga_c }; libxc-2.0.2/src/lda_x_1d.c0000644000100100017530000001033412167202400012126 00000000000000/* Copyright (C) 2006-2009 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_X_1D 21 /* Exchange in 1D */ typedef struct{ int interaction; /* 0: exponentially screened; 1: soft-Coulomb */ FLOAT bb; /* screening parameter beta */ } lda_x_1d_params; static void lda_x_1d_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(lda_x_1d_params)); /* default value is soft-Coulomb with beta=1.0 */ XC(lda_x_1d_set_params)(p, 1, 1.0); } void XC(lda_x_1d_set_params)(XC(func_type) *p, int interaction, FLOAT bb) { lda_x_1d_params *params; assert(p != NULL && p->params != NULL); params = (lda_x_1d_params *)(p->params); assert(interaction == 0 || interaction == 1); params->interaction = interaction; params->bb = bb; } static inline FLOAT FT_inter(FLOAT x, int interaction) { assert(interaction == 0 || interaction == 1); if(interaction == 0){ FLOAT x2 = x*x; return expint_e1(x2)*exp(x2); }else return 2.0*bessel_K0(x); } static void func1(FLOAT *x, int n, void *ex) { int interaction = *(int *)ex; int ii; for(ii=0; iiparams != NULL); interaction = ((lda_x_1d_params *)p->params)->interaction; bb = ((lda_x_1d_params *)p->params)->bb; r->zk = 0.0; for(is=0; isnspin; is++){ R = M_PI*bb*(1.0 + spin_sign[is]*r->zeta)/(2.0*r->rs[1]); if(R == 0.0) continue; int1[is] = integrate(func1, (void *)(&interaction), 0.0, R); int2[is] = integrate(func2, (void *)(&interaction), 0.0, R); r->zk -= (1.0 + spin_sign[is]*r->zeta) * (int1[is] - int2[is]/R); } r->zk *= spin_fact[p->nspin-1]/(4.0*M_PI*bb); if(r->order < 1) return; r->dedrs = 0.0; r->dedz = 0.0; for(is=0; isnspin; is++){ if(1.0 + spin_sign[is]*r->zeta == 0.0) continue; r->dedrs += int2[is]; r->dedz -= spin_sign[is]*int1[is]; } r->dedrs *= spin_fact[p->nspin-1]/(2.0*M_PI*M_PI*bb*bb); r->dedz *= spin_fact[p->nspin-1]/(4.0*M_PI*bb); if(r->order < 2) return; r->d2edrs2 = r->d2edrsz = r->d2edz2 = 0.0; for(is=0; isnspin; is++){ FLOAT ft, aux = 1.0 + spin_sign[is]*r->zeta; if(aux == 0.0) continue; R = M_PI*bb*aux/(2.0*r->rs[1]); ft = FT_inter(R, interaction); r->d2edrs2 -= aux*aux*ft; r->d2edrsz += spin_sign[is]*aux*ft; r->d2edz2 -= ft; } r->d2edrs2 *= spin_fact[p->nspin-1]/(8.0*r->rs[2]*r->rs[1]); r->d2edrsz *= spin_fact[p->nspin-1]/(8.0*r->rs[2]); r->d2edz2 *= spin_fact[p->nspin-1]/(8.0*r->rs[1]); if(r->order < 3) return; /* TODO : third derivatives */ } #define XC_DIMENSIONS 1 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_x_1d) = { XC_LDA_X_1D, XC_EXCHANGE, "Exchange in 1D", XC_FAMILY_LDA, "N. Helbig, J. I. Fuks, M. Casula, M. J. Verstraete, M. A. L. Marques, I. V. Tokatly and A. Rubio, Phys. Rev. A 83, 032503 (2011)", XC_FLAGS_1D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 0.0, 0.0, 1e-32, lda_x_1d_init, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/mgga_x_lta.c0000644000100100017530000000350312167202400012555 00000000000000/* Copyright (C) 2006-2008 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /* Local tau approximation */ #define XC_MGGA_X_LTA 201 /* Local tau approximation of Ernzerhof & Scuseria */ static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { /* POW(10.0/(3.0*POW(6.0*M_PI*M_PI, 2.0/3.0)), 4.0/5.0) = (2/C_F)^(4/5) */ const FLOAT a1 = 0.297163728291293581339216378935; FLOAT t; t = r->t; /* we use a different definition of t */ r->f = a1*POW(t, 4.0/5.0); if(r->order < 1) return; r->dfdt = (t > 1e-10) ? a1*4.0/5.0*POW(t, -1.0/5.0) : 0.0; if(r->order < 2) return; r->d2fdt2 = (t > 1e-10) ? -a1*4.0/25.0*POW(t, -6.0/5.0) : 0.0; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_lta) = { XC_MGGA_X_LTA, XC_EXCHANGE, "Local tau approximation", XC_FAMILY_MGGA, "M Ernzerhof and G Scuseria, J. Chem. Phys. 111, 911 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, NULL, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-2.0.2/src/functionals.c0000644000100100017530000001157112167202377013021 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "xc.h" #include "funcs_key.c" extern XC(func_info_type) *XC(lda_known_funct)[], *XC(gga_known_funct)[], *XC(hyb_gga_known_funct)[], *XC(mgga_known_funct)[], *XC(hyb_mgga_known_funct)[]; /*------------------------------------------------------*/ int XC(functional_get_number)(const char *name) { int ii; for(ii=0;;ii++){ if(XC(functional_keys)[ii].number == -1) return -1; if(strncasecmp(XC(functional_keys)[ii].name, name, 256) == 0) return XC(functional_keys)[ii].number; } } /*------------------------------------------------------*/ char *XC(functional_get_name)(int number) { int ii; for(ii=0;;ii++){ if(XC(functional_keys)[ii].number == -1) return NULL; if(XC(functional_keys)[ii].number == number) /* return duplicated: caller has the responsibility to dealloc string */ return strdup(XC(functional_keys)[ii].name); } } /*------------------------------------------------------*/ int XC(family_from_id)(int id, int *family, int *number) { int ii; /* first let us check if it is an LDA */ for(ii=0; XC(lda_known_funct)[ii]!=NULL; ii++){ if(XC(lda_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_LDA; if(number != NULL) *number = ii; return XC_FAMILY_LDA; } } /* or is it a GGA? */ for(ii=0; XC(gga_known_funct)[ii]!=NULL; ii++){ if(XC(gga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_GGA; if(number != NULL) *number = ii; return XC_FAMILY_GGA; } } /* or is it a hybrid GGA? */ for(ii=0; XC(hyb_gga_known_funct)[ii]!=NULL; ii++){ if(XC(hyb_gga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_HYB_GGA; if(number != NULL) *number = ii; return XC_FAMILY_HYB_GGA; } } /* or is it a meta GGA? */ for(ii=0; XC(mgga_known_funct)[ii]!=NULL; ii++){ if(XC(mgga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_MGGA; if(number != NULL) *number = ii; return XC_FAMILY_MGGA; } } /* or is it a hybrid meta GGA? */ for(ii=0; XC(hyb_mgga_known_funct)[ii]!=NULL; ii++){ if(XC(hyb_mgga_known_funct)[ii]->number == id){ if(family != NULL) *family = XC_FAMILY_HYB_MGGA; if(number != NULL) *number = ii; return XC_FAMILY_HYB_MGGA; } } return XC_FAMILY_UNKNOWN; } /*------------------------------------------------------*/ int XC(func_init)(XC(func_type) *p, int functional, int nspin) { int number; assert(p != NULL); assert(nspin==XC_UNPOLARIZED || nspin==XC_POLARIZED); p->nspin = nspin; switch(XC(family_from_id)(functional, NULL, &number)){ case(XC_FAMILY_LDA): p->info = XC(lda_known_funct)[number]; return XC(lda_init)(p, p->info, nspin); case(XC_FAMILY_GGA): p->info = XC(gga_known_funct)[number]; return XC(gga_init)(p, p->info, nspin); case(XC_FAMILY_HYB_GGA): p->info = XC(hyb_gga_known_funct)[number]; return XC(gga_init)(p, p->info, nspin); case(XC_FAMILY_MGGA): p->info = XC(mgga_known_funct)[number]; return XC(mgga_init)(p, p->info, nspin); case(XC_FAMILY_HYB_MGGA): p->info = XC(hyb_mgga_known_funct)[number]; return XC(mgga_init)(p, p->info, nspin); default: return -2; /* family not found */ } } /*------------------------------------------------------*/ void XC(func_end)(XC(func_type) *p) { assert(p != NULL && p->info != NULL); switch(p->info->family){ case(XC_FAMILY_LDA): XC(lda_end)(p); break; case(XC_FAMILY_GGA): case(XC_FAMILY_HYB_GGA): XC(gga_end)(p); break; case(XC_FAMILY_MGGA): case(XC_FAMILY_HYB_MGGA): XC(mgga_end)(p); break; } p->info = NULL; } /* returns the mixing coefficient for the hybrid GGAs */ FLOAT XC(hyb_exx_coef)(const XC(func_type) *p) { assert(p!=NULL); return p->cam_alpha; } /* returns the mixing coefficient for the hybrid GGAs */ void XC(hyb_cam_coef)(const XC(func_type) *p, FLOAT *omega, FLOAT *alpha, FLOAT *beta) { assert(p!=NULL); *omega = p->cam_omega; *alpha = p->cam_alpha; *beta = p->cam_beta; } libxc-2.0.2/src/xc_config.h0000644000100100017530000000172412167202400012422 00000000000000#if SINGLE_PRECISION # define FLOAT float # define POW powf # define LOG logf # define ASINH asinhf # define ABS fabsf # define EXP expf #ifdef HAVE_SQRTF # define SQRT sqrtf #else # define SQRT sqrt #endif # define XC(x) xc_s_ ## x # define XC_U(X) XC_S_ ## X # define FLOAT_EPSILON FLT_EPSILON # define FLOAT_MIN FLT_MIN # define FLOAT_MAX FLT_MAX #ifdef HAVE_CBRTF #define CBRT cbrtf #elif defined(HAVE_CBRT) #define CBRT cbrt #else #define CBRT(x) powf((x), 1.0/3.0) #endif #else # define FLOAT double # define POW pow # define LOG log # define ASINH asinh # define ABS fabs # define EXP exp # define SQRT sqrt # define XC(x) xc_ ## x # define XC_U(X) XC_ ## X # define FLOAT_EPSILON DBL_EPSILON # define FLOAT_MIN DBL_MIN # define FLOAT_MAX DBL_MAX #ifdef HAVE_CBRT #define CBRT cbrt #else #define CBRT(x) pow((x), 1.0/3.0) #endif #endif #define XC_FC_FUNC2(a,b) FC_FUNC_(a,b) #define XC_FC_FUNC(a,b) XC_FC_FUNC2(XC(a), XC_U(b)) libxc-2.0.2/src/lda_c_ml1.c0000644000100100017530000000667512167202400012303 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ Correlation energy of Proynov and Salahub ************************************************************************/ #define XC_LDA_C_ML1 22 /* Modified LSD (version 1) of Proynov and Salahub */ #define XC_LDA_C_ML2 23 /* Modified LSD (version 2) of Proynov and Salahub */ static void lda_c_ml1_init(XC(func_type) *p) { switch(p->info->number){ case XC_LDA_C_ML2: p->func = 1; break; default: p->func = 0; break; } } /* the functional */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT fc[2] = {0.2026, 0.266}, q[2] = {0.084, 0.5}, C = 6.187335; static FLOAT b[6] = {2.763169, 1.757515, 1.741397, 0.568985, 1.572202, 1.885389}; FLOAT cnst_rs, nn, zp3, zm3, alpha, beta, gamma, k, Q; FLOAT dalpha, dbeta, dQ, dkdrs, dkdz; cnst_rs = CBRT(3.0/(4*M_PI)); alpha = fc[p->func]*(POW(1 + r->zeta, q[p->func]) + POW(1.0 - r->zeta, q[p->func])); zp3 = CBRT(1.0 + r->zeta); zm3 = CBRT(1.0 - r->zeta); beta = zp3*zm3/(zp3 + zm3); k = C*alpha*beta*cnst_rs/r->rs[1]; Q = (k == 0.0) ? -FLT_MAX : -b[0]/(1.0 + b[1]*k) + b[2]/k*log(1.0 + b[3]/k) + b[4]/k - b[5]/(k*k); gamma = (1 - r->zeta*r->zeta)/4.0; nn = POW(cnst_rs/r->rs[1], 3); r->zk = 0.5*nn*gamma*Q; if(r->order < 1) return; dQ = (k == 0.0) ? FLT_MAX : b[0]*b[1]/((1.0 + b[1]*k)*(1.0 + b[1]*k)) - b[2]*b[3]/((b[3] + k)*(k*k)) - b[2]*log(1.0 + b[3]/k)/(k*k) - b[4]/(k*k) + 2.0*b[5]/(k*k*k); dkdrs = -k/r->rs[1]; if(ABS(r->zeta) == 1.0) dalpha = dbeta = 0.0; else{ dalpha = fc[p->func]*q[p->func]*(POW(1 + r->zeta, q[p->func] - 1.0) - POW(1.0 - r->zeta, q[p->func] - 1.0)); dbeta = (-2.0*r->zeta - zm3*zm3*zp3 + zm3*zp3*zp3)/(3.0*zm3*zm3*zp3*zp3*(zp3 + zm3)); } dkdz = C*(dalpha*beta + alpha*dbeta)*cnst_rs/r->rs[1]; r->dedrs = 0.5*nn*gamma*(dQ*dkdrs - 3.0*Q/r->rs[1]); r->dedz = 0.5*nn*(-r->zeta*Q/2.0 + gamma*dQ*dkdz); } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_ml1) = { XC_LDA_C_ML1, XC_CORRELATION, "Modified LSD (version 1) of Proynov and Salahub", XC_FAMILY_LDA, "EI Proynov and D Salahub, Phys. Rev. B 49, 7874 (1994)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_ml1_init, NULL, work_lda, }; const XC(func_info_type) XC(func_info_lda_c_ml2) = { XC_LDA_C_ML2, XC_CORRELATION, "Modified LSD (version 2) of Proynov and Salahub", XC_FAMILY_LDA, "EI Proynov and D Salahub, Phys. Rev. B 49, 7874 (1994)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_ml1_init, NULL, work_lda, }; libxc-2.0.2/src/special_functions.c0000644000100100017530000000437212167202400014170 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /* Lambert W function. adapted from the Fortran code of Rickard Armiento Corless, Gonnet, Hare, Jeffrey, and Knuth (1996), Adv. in Comp. Math. 5(4):329-359. */ double lambert_w(double z) { double result; int i; /* If z too low, go with the first term of the power expansion, z */ if(z < 1.0e-20) return z; /* Inital guess */ if(fabs(z + 1.0/M_E) > 1.45){ /* Asymptotic expansion at 0 and Inf */ result = log(z); result = result - log(result); }else{ /* Series expansion about -1/e to first order */ result = sqrt(2.0*M_E*z + 2.0) - 1.0; } /* Find result through iteration */ for(i=0; i<10; i++){ double p, t; p = exp(result); t = result*p - z; if( result != -1.0 ) t = t/(p*(result + 1.0) - 0.5*(result + 2.0)*t/(result + 1.0)); else t = 0.0; result = result - t; if(fabs(t) < (2.48e-14)*(1.0 + fabs(result))) return result; } /* This should never happen! */ fprintf(stderr, "%s\n%s\n", "lambert_w: iteration limit reached", "Should never happen: execution aborted"); exit(1); } struct cheb_series_struct { double * c; /* coefficients */ int order; /* order of expansion */ double a; /* lower interval point */ double b; /* upper interval point */ int order_sp; /* effective single precision order */ }; typedef struct cheb_series_struct cheb_series; /* cheb_eval is defined in util.h */ libxc-2.0.2/src/lda_c_pz.c0000644000100100017530000001527112167202400012233 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ Correlation energy per particle and potential of a HEG as parametrized by Perdew & Zunger Ortiz & Ballone ************************************************************************/ #define XC_LDA_C_PZ 9 /* Perdew & Zunger */ #define XC_LDA_C_PZ_MOD 10 /* Perdew & Zunger (Modified) */ #define XC_LDA_C_OB_PZ 11 /* Ortiz & Ballone (PZ) */ typedef struct { FLOAT gamma[2]; FLOAT beta1[2]; FLOAT beta2[2]; FLOAT a[2], b[2], c[2], d[2]; } pz_consts_type; static pz_consts_type pz_consts[3] = { { /* PZ Original */ {-0.1423, -0.0843}, /* gamma */ { 1.0529, 1.3981}, /* beta1 */ { 0.3334, 0.2611}, /* beta2 */ { 0.0311, 0.01555}, /* a */ {-0.048, -0.0269}, /* b */ { 0.0020, 0.0007}, /* c */ {-0.0116, -0.0048} /* d */ }, { /* PZ Modified */ {-0.1423, -0.0843}, { 1.0529, 1.3981}, { 0.3334, 0.2611}, { 0.0311, 0.01555}, {-0.048, -0.0269}, { 0.0020191519406228, 0.00069255121311694}, {-0.0116320663789130, -0.00480126353790614} }, { /* OB */ {-0.103756, -0.065951}, { 0.56371, 1.11846}, { 0.27358, 0.18797}, { 0.031091, 0.015545}, {-0.046644, -0.025599}, { 0.00419, 0.00329}, /* the sign of c[0] and c[1] is different from [2], but is consistent with the continuity requirement. There is nothing in [3] about this. */ {-0.00983, -0.00300} } }; /* Auxiliary functions to handle parametrizations */ static void ec_pot_low(pz_consts_type *X, int order, int i, FLOAT *rs, FLOAT *zk, FLOAT *dedrs, FLOAT *d2edrs2, FLOAT *d3edrs3) { FLOAT f1, f12, beta12, beta22; /* Eq. C3 */ f1 = 1.0 + X->beta1[i]*rs[0] + X->beta2[i]*rs[1]; *zk = X->gamma[i]/f1; if(order < 1) return; *dedrs = -X->gamma[i]; *dedrs *= X->beta1[i]/(2.0*rs[0]) + X->beta2[i]; *dedrs /= f1*f1; if(order < 2) return; f12 = f1*f1; beta12 = X->beta1[i]*X->beta1[i]; beta22 = X->beta2[i]*X->beta2[i]; *d2edrs2 = X->gamma[i]; *d2edrs2 *= X->beta1[i] + 3.0*beta12*rs[0] + 9.0*X->beta1[i]*X->beta2[i]*rs[1] + 8.0*beta22*rs[0]*rs[1]; *d2edrs2 /= 4.0*rs[0]*rs[1]*f12*f1; if(order < 3) return; *d3edrs3 = -3.0*X->gamma[i]; *d3edrs3 *= 5.0*beta12*X->beta1[i]*rs[1] + 16.0*beta22*X->beta2[i]*rs[0]*rs[2] + 4.0*beta12*rs[0]*(1.0 + 5.0*X->beta2[i]*rs[1]) + X->beta1[i]*(1.0 + X->beta2[i]*rs[1]*(6.0 + 29.0*X->beta2[i]*rs[1])); *d3edrs3 /= 8.0*rs[0]*rs[2]*f12*f12; } static void ec_pot_high(pz_consts_type *X, int order, int i, FLOAT *rs, FLOAT *zk, FLOAT *dedrs, FLOAT *d2edrs2, FLOAT *d3edrs3) { FLOAT lrs = log(rs[1]); /* Eq. [1].C5 */ *zk = X->a[i]*lrs + X->b[i] + X->c[i]*rs[1]*lrs + X->d[i]*rs[1]; if(order < 1) return; *dedrs = X->a[i]/rs[1] + (X->c[i] + X->d[i]) + X->c[i]*lrs; if(order < 2) return; *d2edrs2 = -X->a[i]/rs[2] + X->c[i]/rs[1]; if(order < 3) return; *d3edrs3 = 2.0*X->a[i]/(rs[1]*rs[2]) - X->c[i]/rs[2]; } /* the functional */ void XC(lda_c_pz_func)(const XC(func_type) *p, XC(lda_work_t) *r) { int func; FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT fz, dfz, d2fz, d3fz; func= p->info->number - XC_LDA_C_PZ; assert(func==0 || func==1 || func==2); if(r->rs[1] >= 1.0) ec_pot_low (&pz_consts[func], r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); else ec_pot_high(&pz_consts[func], r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ fz = FZETA(r->zeta); /* get ferromagnetic values */ if(r->rs[1] >= 1.0) ec_pot_low (&pz_consts[func], r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); else ec_pot_high(&pz_consts[func], r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); r->zk = ecp + (ecf - ecp)*fz; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vcp; else{ dfz = DFZETA(r->zeta); r->dedrs = vcp + (vcf - vcp)*fz; r->dedz = (ecf - ecp)*dfz; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fcp; else{ d2fz = D2FZETA(r->zeta); r->d2edrs2 = fcp + (fcf - fcp)*fz; r->d2edrsz = (vcf - vcp)*dfz; r->d2edz2 = (ecf - ecp)*d2fz; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kcp; else{ d3fz = D3FZETA(r->zeta); r->d3edrs3 = kcp + (kcf - kcp)*fz; r->d3edrs2z = (fcf - fcp)*dfz; r->d3edrsz2 = (vcf - vcp)*d2fz; r->d3edz3 = (ecf - ecp)*d3fz; } } #define func XC(lda_c_pz_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_pz) = { XC_LDA_C_PZ, XC_CORRELATION, "Perdew & Zunger", XC_FAMILY_LDA, "Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; const XC(func_info_type) XC(func_info_lda_c_pz_mod) = { XC_LDA_C_PZ_MOD, XC_CORRELATION, "Perdew & Zunger (Modified)", XC_FAMILY_LDA, "Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)\n" "Modified to improve the matching between the low- and high-rs parts", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; const XC(func_info_type) XC(func_info_lda_c_ob_pz) = { XC_LDA_C_OB_PZ, XC_CORRELATION, "Ortiz & Ballone (PZ parametrization)", XC_FAMILY_LDA, "G Ortiz and P Ballone, Phys. Rev. B 50, 1391 (1994)\n" "G Ortiz and P Ballone, Phys. Rev. B 56, 9970(E) (1997)\n" "Perdew and Zunger, Phys. Rev. B 23, 5048 (1981)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/hyb_gga_xc_cam_b3lyp.c0000644000100100017530000000500512167202400014475 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_CAM_B3LYP 433 /* CAM version of B3LYP */ #define XC_HYB_GGA_XC_TUNED_CAM_B3LYP 434 /* CAM version of B3LYP tunes for excitations*/ void XC(hyb_gga_xc_cam_b3lyp_init)(XC(func_type) *p) { static FLOAT ac = 0.81; static int funcs_id [4] = {XC_GGA_X_B88, XC_GGA_X_ITYH, XC_LDA_C_VWN, XC_GGA_C_LYP}; static FLOAT funcs_coef[4]; switch(p->info->number){ case XC_HYB_GGA_XC_CAM_B3LYP: p->cam_omega = 0.33; p->cam_alpha = 0.19; p->cam_beta = 0.46; break; case XC_HYB_GGA_XC_TUNED_CAM_B3LYP: p->cam_omega = 0.150; p->cam_alpha = 0.0799; p->cam_beta = 0.9201; break; } funcs_coef[0] = 1.0 - p->cam_alpha - p->cam_beta; funcs_coef[1] = p->cam_beta; funcs_coef[2] = 1.0 - ac; funcs_coef[3] = ac; XC(mix_init)(p, 4, funcs_id, funcs_coef); XC(gga_x_ityh_set_params)(p->func_aux[1], XC_GGA_X_B88, p->cam_omega); } const XC(func_info_type) XC(func_info_hyb_gga_xc_cam_b3lyp) = { XC_HYB_GGA_XC_CAM_B3LYP, XC_EXCHANGE_CORRELATION, "CAM version of B3LYP", XC_FAMILY_HYB_GGA, "T Yanai, DP Tew, NC Handy, Chem. Phys. Lett. 393, 51-57 (2004)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_cam_b3lyp_init), NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_tuned_cam_b3lyp) = { XC_HYB_GGA_XC_TUNED_CAM_B3LYP, XC_EXCHANGE_CORRELATION, "CAM version of B3LYP", XC_FAMILY_HYB_GGA, "K Okuno, Y Shigeta, R Kishi, H Miyasaka, M Nakano, J. Photochem. Photobiol., A 235, 29-34 (2012)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_cam_b3lyp_init), NULL, NULL, NULL }; libxc-2.0.2/src/libxc_funcs.f900000644000100100017530000005710412167212343013143 00000000000000module libxc_funcs_m implicit none public integer, parameter :: XC_LDA_X = 1 ! Exchange integer, parameter :: XC_LDA_C_WIGNER = 2 ! Wigner parametrization integer, parameter :: XC_LDA_C_RPA = 3 ! Random Phase Approximation integer, parameter :: XC_LDA_C_HL = 4 ! Hedin & Lundqvist integer, parameter :: XC_LDA_C_GL = 5 ! Gunnarson & Lundqvist integer, parameter :: XC_LDA_C_XALPHA = 6 ! Slater Xalpha integer, parameter :: XC_LDA_C_VWN = 7 ! Vosko, Wilk, & Nussair (5) integer, parameter :: XC_LDA_C_VWN_RPA = 8 ! Vosko, Wilk, & Nussair (RPA) integer, parameter :: XC_LDA_C_PZ = 9 ! Perdew & Zunger integer, parameter :: XC_LDA_C_PZ_MOD = 10 ! Perdew & Zunger (Modified) integer, parameter :: XC_LDA_C_OB_PZ = 11 ! Ortiz & Ballone (PZ) integer, parameter :: XC_LDA_C_PW = 12 ! Perdew & Wang integer, parameter :: XC_LDA_C_PW_MOD = 13 ! Perdew & Wang (Modified) integer, parameter :: XC_LDA_C_OB_PW = 14 ! Ortiz & Ballone (PW) integer, parameter :: XC_LDA_C_2D_AMGB = 15 ! Attaccalite et al integer, parameter :: XC_LDA_C_2D_PRM = 16 ! Pittalis, Rasanen & Marques correlation in 2D integer, parameter :: XC_LDA_C_vBH = 17 ! von Barth & Hedin integer, parameter :: XC_LDA_C_1D_CSC = 18 ! Casula, Sorella, and Senatore 1D correlation integer, parameter :: XC_LDA_X_2D = 19 ! Exchange in 2D integer, parameter :: XC_LDA_XC_TETER93 = 20 ! Teter 93 parametrization integer, parameter :: XC_LDA_X_1D = 21 ! Exchange in 1D integer, parameter :: XC_LDA_C_ML1 = 22 ! Modified LSD (version 1) of Proynov and Salahub integer, parameter :: XC_LDA_C_ML2 = 23 ! Modified LSD (version 2) of Proynov and Salahub integer, parameter :: XC_LDA_C_GOMBAS = 24 ! Gombas parametrization integer, parameter :: XC_LDA_C_PW_RPA = 25 ! Perdew & Wang fit of the RPA integer, parameter :: XC_LDA_C_1D_LOOS = 26 ! P-F Loos correlation LDA integer, parameter :: XC_LDA_C_RC04 = 27 ! Ragot-Cortona integer, parameter :: XC_LDA_C_VWN_1 = 28 ! Vosko, Wilk, & Nussair (1) integer, parameter :: XC_LDA_C_VWN_2 = 29 ! Vosko, Wilk, & Nussair (2) integer, parameter :: XC_LDA_C_VWN_3 = 30 ! Vosko, Wilk, & Nussair (3) integer, parameter :: XC_LDA_C_VWN_4 = 31 ! Vosko, Wilk, & Nussair (4) integer, parameter :: XC_LDA_K_TF = 50 ! Thomas-Fermi kinetic energy functional integer, parameter :: XC_LDA_K_LP = 51 ! Lee and Parr Gaussian ansatz integer, parameter :: XC_GGA_C_OP_XALPHA = 84 ! one-parameter progressive functional (G96 version) integer, parameter :: XC_GGA_C_OP_G96 = 85 ! one-parameter progressive functional (G96 version) integer, parameter :: XC_GGA_C_OP_PBE = 86 ! one-parameter progressive functional (PBE version) integer, parameter :: XC_GGA_C_OP_B88 = 87 ! one-parameter progressive functional (B88 version) integer, parameter :: XC_GGA_C_FT97 = 88 ! Filatov & Thiel correlation integer, parameter :: XC_GGA_C_SPBE = 89 ! PBE correlation to be used with the SSB exchange integer, parameter :: XC_GGA_X_SSB_SW = 90 ! Swarta, Sola and Bickelhaupt correction to PBE integer, parameter :: XC_GGA_X_SSB = 91 ! Swarta, Sola and Bickelhaupt integer, parameter :: XC_GGA_X_SSB_D = 92 ! Swarta, Sola and Bickelhaupt dispersion integer, parameter :: XC_GGA_XC_HCTH_407P = 93 ! HCTH/407+ integer, parameter :: XC_GGA_XC_HCTH_P76 = 94 ! HCTH p=7/6 integer, parameter :: XC_GGA_XC_HCTH_P14 = 95 ! HCTH p=1/4 integer, parameter :: XC_GGA_XC_B97_GGA1 = 96 ! Becke 97 GGA-1 integer, parameter :: XC_GGA_XC_HCTH_A = 97 ! HCTH-A integer, parameter :: XC_GGA_X_BPCCAC = 98 ! BPCCAC (GRAC for the energy) integer, parameter :: XC_GGA_C_REVTCA = 99 ! Tognetti, Cortona, Adamo (revised) integer, parameter :: XC_GGA_C_TCA = 100 ! Tognetti, Cortona, Adamo integer, parameter :: XC_GGA_X_PBE = 101 ! Perdew, Burke & Ernzerhof exchange integer, parameter :: XC_GGA_X_PBE_R = 102 ! Perdew, Burke & Ernzerhof exchange (revised) integer, parameter :: XC_GGA_X_B86 = 103 ! Becke 86 Xalfa,beta,gamma integer, parameter :: XC_GGA_X_HERMAN = 104 ! Herman et al original GGA integer, parameter :: XC_GGA_X_B86_MGC = 105 ! Becke 86 Xalfa,beta,gamma (with mod. grad. correction) integer, parameter :: XC_GGA_X_B88 = 106 ! Becke 88 integer, parameter :: XC_GGA_X_G96 = 107 ! Gill 96 integer, parameter :: XC_GGA_X_PW86 = 108 ! Perdew & Wang 86 integer, parameter :: XC_GGA_X_PW91 = 109 ! Perdew & Wang 91 integer, parameter :: XC_GGA_X_OPTX = 110 ! Handy & Cohen OPTX 01 integer, parameter :: XC_GGA_X_DK87_R1 = 111 ! dePristo & Kress 87 (version R1) integer, parameter :: XC_GGA_X_DK87_R2 = 112 ! dePristo & Kress 87 (version R2) integer, parameter :: XC_GGA_X_LG93 = 113 ! Lacks & Gordon 93 integer, parameter :: XC_GGA_X_FT97_A = 114 ! Filatov & Thiel 97 (version A) integer, parameter :: XC_GGA_X_FT97_B = 115 ! Filatov & Thiel 97 (version B) integer, parameter :: XC_GGA_X_PBE_SOL = 116 ! Perdew, Burke & Ernzerhof exchange (solids) integer, parameter :: XC_GGA_X_RPBE = 117 ! Hammer, Hansen & Norskov (PBE-like) integer, parameter :: XC_GGA_X_WC = 118 ! Wu & Cohen integer, parameter :: XC_GGA_X_MPW91 = 119 ! Modified form of PW91 by Adamo & Barone integer, parameter :: XC_GGA_X_AM05 = 120 ! Armiento & Mattsson 05 exchange integer, parameter :: XC_GGA_X_PBEA = 121 ! Madsen (PBE-like) integer, parameter :: XC_GGA_X_MPBE = 122 ! Adamo & Barone modification to PBE integer, parameter :: XC_GGA_X_XPBE = 123 ! xPBE reparametrization by Xu & Goddard integer, parameter :: XC_GGA_X_2D_B86_MGC = 124 ! Becke 86 MGC for 2D systems integer, parameter :: XC_GGA_X_BAYESIAN = 125 ! Bayesian best fit for the enhancement factor integer, parameter :: XC_GGA_X_PBE_JSJR = 126 ! JSJR reparametrization by Pedroza, Silva & Capelle integer, parameter :: XC_GGA_X_2D_B88 = 127 ! Becke 88 in 2D integer, parameter :: XC_GGA_X_2D_B86 = 128 ! Becke 86 Xalfa,beta,gamma integer, parameter :: XC_GGA_X_2D_PBE = 129 ! Perdew, Burke & Ernzerhof exchange in 2D integer, parameter :: XC_GGA_C_PBE = 130 ! Perdew, Burke & Ernzerhof correlation integer, parameter :: XC_GGA_C_LYP = 131 ! Lee, Yang & Parr integer, parameter :: XC_GGA_C_P86 = 132 ! Perdew 86 integer, parameter :: XC_GGA_C_PBE_SOL = 133 ! Perdew, Burke & Ernzerhof correlation SOL integer, parameter :: XC_GGA_C_PW91 = 134 ! Perdew & Wang 91 integer, parameter :: XC_GGA_C_AM05 = 135 ! Armiento & Mattsson 05 correlation integer, parameter :: XC_GGA_C_XPBE = 136 ! xPBE reparametrization by Xu & Goddard integer, parameter :: XC_GGA_C_LM = 137 ! Langreth and Mehl correlation integer, parameter :: XC_GGA_C_PBE_JRGX = 138 ! JRGX reparametrization by Pedroza, Silva & Capelle integer, parameter :: XC_GGA_X_OPTB88_VDW = 139 ! Becke 88 reoptimized to be used with vdW functional of Dion et al integer, parameter :: XC_GGA_X_PBEK1_VDW = 140 ! PBE reparametrization for vdW integer, parameter :: XC_GGA_X_OPTPBE_VDW = 141 ! PBE reparametrization for vdW integer, parameter :: XC_GGA_X_RGE2 = 142 ! Regularized PBE integer, parameter :: XC_GGA_C_RGE2 = 143 ! Regularized PBE integer, parameter :: XC_GGA_X_RPW86 = 144 ! refitted Perdew & Wang 86 integer, parameter :: XC_GGA_X_KT1 = 145 ! Keal and Tozer version 1 integer, parameter :: XC_GGA_XC_KT2 = 146 ! Keal and Tozer version 2 integer, parameter :: XC_GGA_C_WL = 147 ! Wilson & Levy integer, parameter :: XC_GGA_C_WI = 148 ! Wilson & Ivanov integer, parameter :: XC_GGA_X_MB88 = 149 ! Modified Becke 88 for proton transfer integer, parameter :: XC_GGA_X_SOGGA = 150 ! Second-order generalized gradient approximation integer, parameter :: XC_GGA_X_SOGGA11 = 151 ! Second-order generalized gradient approximation 2011 integer, parameter :: XC_GGA_C_SOGGA11 = 152 ! Second-order generalized gradient approximation 2011 integer, parameter :: XC_GGA_C_WI0 = 153 ! Wilson & Ivanov initial version integer, parameter :: XC_GGA_XC_TH1 = 154 ! Tozer and Handy v. 1 integer, parameter :: XC_GGA_XC_TH2 = 155 ! Tozer and Handy v. 2 integer, parameter :: XC_GGA_XC_TH3 = 156 ! Tozer and Handy v. 3 integer, parameter :: XC_GGA_XC_TH4 = 157 ! Tozer and Handy v. 4 integer, parameter :: XC_GGA_X_C09X = 158 ! C09x to be used with the VdW of Rutgers-Chalmers integer, parameter :: XC_GGA_C_SOGGA11_X = 159 ! To be used with hyb_gga_x_SOGGA11-X integer, parameter :: XC_GGA_X_LB = 160 ! van Leeuwen & Baerends integer, parameter :: XC_GGA_XC_HCTH_93 = 161 ! HCTH functional fitted to 93 molecules integer, parameter :: XC_GGA_XC_HCTH_120 = 162 ! HCTH functional fitted to 120 molecules integer, parameter :: XC_GGA_XC_HCTH_147 = 163 ! HCTH functional fitted to 147 molecules integer, parameter :: XC_GGA_XC_HCTH_407 = 164 ! HCTH functional fitted to 407 molecules integer, parameter :: XC_GGA_XC_EDF1 = 165 ! Empirical functionals from Adamson, Gill, and Pople integer, parameter :: XC_GGA_XC_XLYP = 166 ! XLYP functional integer, parameter :: XC_GGA_XC_B97 = 167 ! Becke 97 integer, parameter :: XC_GGA_XC_B97_1 = 168 ! Becke 97-1 integer, parameter :: XC_GGA_XC_B97_2 = 169 ! Becke 97-2 integer, parameter :: XC_GGA_XC_B97_D = 170 ! Grimme functional to be used with C6 vdW term integer, parameter :: XC_GGA_XC_B97_K = 171 ! Boese-Martin for Kinetics integer, parameter :: XC_GGA_XC_B97_3 = 172 ! Becke 97-3 integer, parameter :: XC_GGA_XC_PBE1W = 173 ! Functionals fitted for water integer, parameter :: XC_GGA_XC_MPWLYP1W = 174 ! Functionals fitted for water integer, parameter :: XC_GGA_XC_PBELYP1W = 175 ! Functionals fitted for water integer, parameter :: XC_GGA_XC_SB98_1a = 176 ! Schmider-Becke 98 parameterization 1a integer, parameter :: XC_GGA_XC_SB98_1b = 177 ! Schmider-Becke 98 parameterization 1b integer, parameter :: XC_GGA_XC_SB98_1c = 178 ! Schmider-Becke 98 parameterization 1c integer, parameter :: XC_GGA_XC_SB98_2a = 179 ! Schmider-Becke 98 parameterization 2a integer, parameter :: XC_GGA_XC_SB98_2b = 180 ! Schmider-Becke 98 parameterization 2b integer, parameter :: XC_GGA_XC_SB98_2c = 181 ! Schmider-Becke 98 parameterization 2c integer, parameter :: XC_GGA_X_LBM = 182 ! van Leeuwen & Baerends modified integer, parameter :: XC_GGA_X_OL2 = 183 ! Exchange form based on Ou-Yang and Levy v.2 integer, parameter :: XC_GGA_X_APBE = 184 ! mu fixed from the semiclassical neutral atom integer, parameter :: XC_GGA_K_APBE = 185 ! mu fixed from the semiclassical neutral atom integer, parameter :: XC_GGA_C_APBE = 186 ! mu fixed from the semiclassical neutral atom integer, parameter :: XC_GGA_K_TW1 = 187 ! Tran and Wesolowski set 1 (Table II) integer, parameter :: XC_GGA_K_TW2 = 188 ! Tran and Wesolowski set 2 (Table II) integer, parameter :: XC_GGA_K_TW3 = 189 ! Tran and Wesolowski set 3 (Table II) integer, parameter :: XC_GGA_K_TW4 = 190 ! Tran and Wesolowski set 4 (Table II) integer, parameter :: XC_GGA_X_HTBS = 191 ! Haas, Tran, Blaha, and Schwarz integer, parameter :: XC_GGA_X_AIRY = 192 ! Constantin et al based on the Airy gas integer, parameter :: XC_GGA_X_LAG = 193 ! Local Airy Gas integer, parameter :: XC_GGA_XC_MOHLYP = 194 ! Functional for organometallic chemistry integer, parameter :: XC_GGA_XC_MOHLYP2 = 195 ! Functional for barrier heights integer, parameter :: XC_GGA_XC_TH_FL = 196 ! Tozer and Handy v. FL integer, parameter :: XC_GGA_XC_TH_FC = 197 ! Tozer and Handy v. FC integer, parameter :: XC_GGA_XC_TH_FCFO = 198 ! Tozer and Handy v. FCFO integer, parameter :: XC_GGA_XC_TH_FCO = 199 ! Tozer and Handy v. FCO integer, parameter :: XC_GGA_C_OPTC = 200 ! Optimized correlation functional of Cohen and Handy integer, parameter :: XC_GGA_K_VW = 500 ! von Weiszaecker functional integer, parameter :: XC_GGA_K_GE2 = 501 ! Second-order gradient expansion (l = 1/9) integer, parameter :: XC_GGA_K_GOLDEN = 502 ! TF-lambda-vW form by Golden (l = 13/45) integer, parameter :: XC_GGA_K_YT65 = 503 ! TF-lambda-vW form by Yonei and Tomishima (l = 1/5) integer, parameter :: XC_GGA_K_BALTIN = 504 ! TF-lambda-vW form by Baltin (l = 5/9) integer, parameter :: XC_GGA_K_LIEB = 505 ! TF-lambda-vW form by Lieb (l = 0.185909191) integer, parameter :: XC_GGA_K_ABSR1 = 506 ! gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)] integer, parameter :: XC_GGA_K_ABSR2 = 507 ! gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)] integer, parameter :: XC_GGA_K_GR = 508 ! gamma-TFvW form by Gázquez and Robles integer, parameter :: XC_GGA_K_LUDENA = 509 ! gamma-TFvW form by Ludeña integer, parameter :: XC_GGA_K_GP85 = 510 ! gamma-TFvW form by Ghosh and Parr integer, parameter :: XC_GGA_K_PEARSON = 511 ! Pearson integer, parameter :: XC_GGA_K_OL1 = 512 ! Ou-Yang and Levy v.1 integer, parameter :: XC_GGA_K_OL2 = 513 ! Ou-Yang and Levy v.2 integer, parameter :: XC_GGA_K_FR_B88 = 514 ! Fuentealba & Reyes (B88 version) integer, parameter :: XC_GGA_K_FR_PW86 = 515 ! Fuentealba & Reyes (PW86 version) integer, parameter :: XC_GGA_K_DK = 516 ! DePristo and Kress integer, parameter :: XC_GGA_K_PERDEW = 517 ! Perdew integer, parameter :: XC_GGA_K_VSK = 518 ! Vitos, Skriver, and Kollar integer, parameter :: XC_GGA_K_VJKS = 519 ! Vitos, Johansson, Kollar, and Skriver integer, parameter :: XC_GGA_K_ERNZERHOF = 520 ! Ernzerhof integer, parameter :: XC_GGA_K_LC94 = 521 ! Lembarki & Chermette integer, parameter :: XC_GGA_K_LLP = 522 ! Lee, Lee & Parr integer, parameter :: XC_GGA_K_THAKKAR = 523 ! Thakkar 1992 integer, parameter :: XC_GGA_X_WPBEH = 524 ! short-range version of the PBE integer, parameter :: XC_GGA_X_HJS_PBE = 525 ! HJS screened exchange PBE version integer, parameter :: XC_GGA_X_HJS_PBE_SOL = 526 ! HJS screened exchange PBE_SOL version integer, parameter :: XC_GGA_X_HJS_B88 = 527 ! HJS screened exchange B88 version integer, parameter :: XC_GGA_X_HJS_B97X = 528 ! HJS screened exchange B97x version integer, parameter :: XC_GGA_X_ITYH = 529 ! short-range recipe for exchange GGA functionals integer, parameter :: XC_HYB_GGA_XC_B3PW91 = 401 ! The original (ACM) hybrid of Becke integer, parameter :: XC_HYB_GGA_XC_B3LYP = 402 ! The (in)famous B3LYP integer, parameter :: XC_HYB_GGA_XC_B3P86 = 403 ! Perdew 86 hybrid similar to B3PW91 integer, parameter :: XC_HYB_GGA_XC_O3LYP = 404 ! hybrid using the optx functional integer, parameter :: XC_HYB_GGA_XC_mPW1K = 405 ! mixture of mPW91 and PW91 optimized for kinetics integer, parameter :: XC_HYB_GGA_XC_PBEH = 406 ! aka PBE0 or PBE1PBE integer, parameter :: XC_HYB_GGA_XC_B97 = 407 ! Becke 97 integer, parameter :: XC_HYB_GGA_XC_B97_1 = 408 ! Becke 97-1 integer, parameter :: XC_HYB_GGA_XC_B97_2 = 410 ! Becke 97-2 integer, parameter :: XC_HYB_GGA_XC_X3LYP = 411 ! maybe the best hybrid integer, parameter :: XC_HYB_GGA_XC_B1WC = 412 ! Becke 1-parameter mixture of WC and PBE integer, parameter :: XC_HYB_GGA_XC_B97_K = 413 ! Boese-Martin for Kinetics integer, parameter :: XC_HYB_GGA_XC_B97_3 = 414 ! Becke 97-3 integer, parameter :: XC_HYB_GGA_XC_MPW3PW = 415 ! mixture with the mPW functional integer, parameter :: XC_HYB_GGA_XC_B1LYP = 416 ! Becke 1-parameter mixture of B88 and LYP integer, parameter :: XC_HYB_GGA_XC_B1PW91 = 417 ! Becke 1-parameter mixture of B88 and PW91 integer, parameter :: XC_HYB_GGA_XC_mPW1PW = 418 ! Becke 1-parameter mixture of mPW91 and PW91 integer, parameter :: XC_HYB_GGA_XC_MPW3LYP = 419 ! mixture of mPW and LYP integer, parameter :: XC_HYB_GGA_XC_SB98_1a = 420 ! Schmider-Becke 98 parameterization 1a integer, parameter :: XC_HYB_GGA_XC_SB98_1b = 421 ! Schmider-Becke 98 parameterization 1b integer, parameter :: XC_HYB_GGA_XC_SB98_1c = 422 ! Schmider-Becke 98 parameterization 1c integer, parameter :: XC_HYB_GGA_XC_SB98_2a = 423 ! Schmider-Becke 98 parameterization 2a integer, parameter :: XC_HYB_GGA_XC_SB98_2b = 424 ! Schmider-Becke 98 parameterization 2b integer, parameter :: XC_HYB_GGA_XC_SB98_2c = 425 ! Schmider-Becke 98 parameterization 2c integer, parameter :: XC_HYB_GGA_X_SOGGA11_X = 426 ! Hybrid based on SOGGA11 form integer, parameter :: XC_HYB_GGA_XC_HSE03 = 427 ! the 2003 version of the screened hybrid HSE integer, parameter :: XC_HYB_GGA_XC_HSE06 = 428 ! the 2006 version of the screened hybrid HSE integer, parameter :: XC_HYB_GGA_XC_HJS_PBE = 429 ! HJS hybrid screened exchange PBE version integer, parameter :: XC_HYB_GGA_XC_HJS_PBE_SOL = 430 ! HJS hybrid screened exchange PBE_SOL version integer, parameter :: XC_HYB_GGA_XC_HJS_B88 = 431 ! HJS hybrid screened exchange B88 version integer, parameter :: XC_HYB_GGA_XC_HJS_B97X = 432 ! HJS hybrid screened exchange B97x version integer, parameter :: XC_HYB_GGA_XC_CAM_B3LYP = 433 ! CAM version of B3LYP integer, parameter :: XC_HYB_GGA_XC_TUNED_CAM_B3LYP = 434 ! CAM version of B3LYP tunes for excitations integer, parameter :: XC_HYB_GGA_XC_BHANDH = 435 ! Becke half-and-half integer, parameter :: XC_HYB_GGA_XC_BHANDHLYP = 436 ! Becke half-and-half with B88 exchange integer, parameter :: XC_HYB_GGA_XC_MB3LYP_RC04 = 437 ! B3LYP with RC04 LDA integer, parameter :: XC_MGGA_X_LTA = 201 ! Local tau approximation of Ernzerhof & Scuseria integer, parameter :: XC_MGGA_X_TPSS = 202 ! Perdew, Tao, Staroverov & Scuseria exchange integer, parameter :: XC_MGGA_X_M06_L = 203 ! M06-Local functional of Minnesota integer, parameter :: XC_MGGA_X_GVT4 = 204 ! GVT4 from Van Voorhis and Scuseria integer, parameter :: XC_MGGA_X_TAU_HCTH = 205 ! tau-HCTH from Boese and Handy integer, parameter :: XC_MGGA_X_BR89 = 206 ! Becke-Roussel 89 integer, parameter :: XC_MGGA_X_BJ06 = 207 ! Becke & Johnson correction to Becke-Roussel 89 integer, parameter :: XC_MGGA_X_TB09 = 208 ! Tran & Blaha correction to Becke & Johnson integer, parameter :: XC_MGGA_X_RPP09 = 209 ! Rasanen, Pittalis, and Proetto correction to Becke & Johnson integer, parameter :: XC_MGGA_X_2D_PRHG07 = 210 ! Pittalis, Rasanen, Helbig, Gross Exchange Functional integer, parameter :: XC_MGGA_X_2D_PRHG07_PRP10 = 211 ! PRGH07 with PRP10 correction integer, parameter :: XC_MGGA_X_REVTPSS = 212 ! revised Perdew, Tao, Staroverov & Scuseria exchange integer, parameter :: XC_MGGA_X_PKZB = 213 ! Perdew, Kurth, Zupan, and Blaha integer, parameter :: XC_MGGA_X_M05 = 214 ! M05 functional of Minnesota integer, parameter :: XC_MGGA_X_M05_2X = 215 ! M05-2X functional of Minnesota integer, parameter :: XC_MGGA_X_M06_HF = 216 ! M06-HF functional of Minnesota integer, parameter :: XC_MGGA_X_M06 = 217 ! M06 functional of Minnesota integer, parameter :: XC_MGGA_X_M06_2X = 218 ! M06-2X functional of Minnesota integer, parameter :: XC_MGGA_X_M08_HX = 219 ! M08-HX functional of Minnesota integer, parameter :: XC_MGGA_X_M08_SO = 220 ! M08-SO functional of Minnesota integer, parameter :: XC_MGGA_C_TPSS = 231 ! Perdew, Tao, Staroverov & Scuseria correlation integer, parameter :: XC_MGGA_C_VSXC = 232 ! VSxc from Van Voorhis and Scuseria (correlation part) integer, parameter :: XC_MGGA_C_M06_L = 233 ! M06-Local functional of Minnesota integer, parameter :: XC_MGGA_C_M06_HF = 234 ! M06-HF functional of Minnesota integer, parameter :: XC_MGGA_C_M06 = 235 ! M06 functional of Minnesota integer, parameter :: XC_MGGA_C_M06_2X = 236 ! M06-2X functional of Minnesota integer, parameter :: XC_MGGA_C_M05 = 237 ! M05 functional of Minnesota integer, parameter :: XC_MGGA_C_M05_2X = 238 ! M05-2X functional of Minnesota integer, parameter :: XC_MGGA_C_PKZB = 239 ! Perdew, Kurth, Zupan, and Blaha integer, parameter :: XC_MGGA_C_BC95 = 240 ! Becke correlation 95 integer, parameter :: XC_HYB_MGGA_XC_M05 = 438 ! M05 functional of Minnesota integer, parameter :: XC_HYB_MGGA_XC_M05_2X = 439 ! M05-2X functional of Minnesota integer, parameter :: XC_HYB_MGGA_XC_B88B95 = 440 ! Mixture of B88 with BC95 (B1B95) integer, parameter :: XC_HYB_MGGA_XC_B86B95 = 441 ! Mixture of B86 with BC95 integer, parameter :: XC_HYB_MGGA_XC_PW86B95 = 442 ! Mixture of PW86 with BC95 integer, parameter :: XC_HYB_MGGA_XC_BB1K = 443 ! Mixture of B88 with BC95 from Zhao and Truhlar integer, parameter :: XC_HYB_MGGA_XC_M06_HF = 444 ! M06-HF functional of Minnesota integer, parameter :: XC_HYB_MGGA_XC_MPW1B95 = 445 ! Mixture of mPW91 with BC95 from Zhao and Truhlar integer, parameter :: XC_HYB_MGGA_XC_MPWB1K = 446 ! Mixture of mPW91 with BC95 for kinetics integer, parameter :: XC_HYB_MGGA_XC_X1B95 = 447 ! Mixture of X with BC95 integer, parameter :: XC_HYB_MGGA_XC_XB1K = 448 ! Mixture of X with BC95 for kinetics integer, parameter :: XC_HYB_MGGA_XC_M06 = 449 ! M06 functional of Minnesota integer, parameter :: XC_HYB_MGGA_XC_M06_2X = 450 ! M06-2X functional of Minnesota end module libxc_funcs_m libxc-2.0.2/src/gga_k_pearson.c0000644000100100017530000000347512167202377013277 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_PEARSON 511 /* Pearson */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT ss, ss2, ss6, denom; ss = X2S*x; ss2 = ss*ss; ss6 = ss2*ss2*ss2; denom = 1.0 + ss6; *f = 1.0 + 5.0/27.0 * ss2/denom; if(order < 1) return; *dfdx = X2S*5.0/27.0 * 2.0*ss*(1.0 - 2.0*ss6)/(denom*denom); if(order < 2) return; *d2fdx2 = X2S*X2S*5.0/27.0 * (2.0 - 50.0*ss6 + 20.0*ss6*ss6)/(denom*denom*denom); } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_pearson) = { XC_GGA_K_PEARSON, XC_KINETIC, "Pearson 1992", XC_FAMILY_GGA, "DJ Lacks and RG Gordon, J. Chem. Phys. 100, 4446 (1994)\n" "E W Pearson and R G Gordon, J. Chem. Phys. 82, 881 (1985)\n" "E W Pearson, Ph.D. thesis, Harvard University (1983)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_k }; libxc-2.0.2/src/hyb_gga_xc_b3lyp.c0000644000100100017530000001312712167202400013661 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_B3PW91 401 /* The original (ACM) hybrid of Becke */ #define XC_HYB_GGA_XC_B3LYP 402 /* The (in)famous B3LYP */ #define XC_HYB_GGA_XC_B3P86 403 /* Perdew 86 hybrid similar to B3PW91 */ #define XC_HYB_GGA_XC_MPW3PW 415 /* mixture with the mPW functional */ #define XC_HYB_GGA_XC_MPW3LYP 419 /* mixture of mPW and LYP */ #define XC_HYB_GGA_XC_MB3LYP_RC04 437 /* B3LYP with RC04 LDA */ /*************************************************************/ void XC(hyb_gga_xc_b3pw91_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_PW, XC_GGA_C_PW91}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3pw91) = { XC_HYB_GGA_XC_B3PW91, XC_EXCHANGE_CORRELATION, "The original (ACM, B3PW91) hybrid of Becke", XC_FAMILY_HYB_GGA, "AD Becke, J. Chem. Phys. 98, 5648 (1993)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3pw91_init), NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_b3lyp_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3lyp) = { XC_HYB_GGA_XC_B3LYP, XC_EXCHANGE_CORRELATION, "B3LYP", XC_FAMILY_HYB_GGA, "PJ Stephens, FJ Devlin, CF Chabalowski, MJ Frisch, J. Phys. Chem. 98 11623 (1994)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3lyp_init), NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_b3p86_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_VWN_RPA, XC_GGA_C_P86}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b3p86) = { XC_HYB_GGA_XC_B3P86, XC_EXCHANGE_CORRELATION, "B3P86", XC_FAMILY_HYB_GGA, "Defined through Gaussian implementation", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_b3p86_init), NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_mpw3pw_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_MPW91, XC_LDA_C_VWN_RPA, XC_GGA_C_PW91}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw3pw) = { XC_HYB_GGA_XC_MPW3PW, XC_EXCHANGE_CORRELATION, "MPW3PW of Adamo & Barone", XC_FAMILY_HYB_GGA, "C Adamo and V Barone, J. Chem. Phys. 108, 664 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw3pw_init), NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_mpw3lyp_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_MPW91, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.218 - 0.709, 0.709, 1.0 - 0.871, 0.871}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.218; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mpw3lyp) = { XC_HYB_GGA_XC_MPW3LYP, XC_EXCHANGE_CORRELATION, "MPW3LYP", XC_FAMILY_HYB_GGA, "Y Zhao and DGJ Truhlar, Phys. Chem. A 108, 6908-6918 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mpw3lyp_init), NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_gga_xc_mb3lyp_rc04_init)(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_LDA_C_RC04, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.20 - 0.72, 0.72, 1.0 - 0.57*0.81, 0.81}; XC(mix_init)(p, 4, funcs_id, funcs_coef); p->cam_alpha = 0.20; } const XC(func_info_type) XC(func_info_hyb_gga_xc_mb3lyp_rc04) = { XC_HYB_GGA_XC_MB3LYP_RC04, XC_EXCHANGE_CORRELATION, "B3LYP with RC04 LDA", XC_FAMILY_HYB_GGA, "V Tognetti, P Cortona, and C Adamo, Chem. Phys. Lett. 439, 381-385 (2007)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(hyb_gga_xc_mb3lyp_rc04_init), NULL, NULL, NULL }; libxc-2.0.2/src/mgga_x_m06l.c0000644000100100017530000001251212167202400012553 00000000000000/* Copyright (C) 2008 Lara Ferrigni, Georg Madsen, M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_M06_L 203 /* M06-Local functional of Minnesota */ #define XC_MGGA_X_M06_HF 216 /* M06-HF functional of Minnesota */ #define XC_MGGA_X_M06 217 /* M06 functional of Minnesota */ static const FLOAT a_m06l[12] = { 0.3987756, 0.2548219, 0.3923994, -2.103655, -6.302147, 10.97615, 30.97273, -23.18489, -56.73480, 21.60364, 34.21814, -9.049762 }; static const FLOAT d_m06l[6] = {0.6012244, 0.004748822, -0.008635108, -0.000009308062, 0.00004482811, 0.0}; static const FLOAT a_m06hf[12] = { 1.179732e-01, -1.066708e+00, -1.462405e-01, 7.481848e+00, 3.776679e+00, -4.436118e+01, -1.830962e+01, 1.003903e+02, 3.864360e+01, -9.806018e+01, -2.557716e+01, 3.590404e+01 }; static const FLOAT d_m06hf[6] = {-1.179732e-01, -2.500000e-03, -1.180065e-02, 0.0, 0.0, 0.0}; static const FLOAT a_m06[12] = { 5.877943e-01, -1.371776e-01, 2.682367e-01, -2.515898e+00, -2.978892e+00, 8.710679e+00, 1.688195e+01, -4.489724e+00, -3.299983e+01, -1.449050e+01, 2.043747e+01, 1.256504e+01 }; static const FLOAT d_m06[6] = {1.422057e-01, 7.370319e-04, -1.601373e-02, 0.0, 0.0, 0.0}; typedef struct{ const FLOAT *a, *d; } mgga_x_m06l_params; static void mgga_x_m06l_init(XC(func_type) *p) { mgga_x_m06l_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_x_m06l_params)); params = (mgga_x_m06l_params *)p->params; switch(p->info->number){ case XC_MGGA_X_M06_L: params->a = a_m06l; params->d = d_m06l; break; case XC_MGGA_X_M06_HF: params->a = a_m06hf; params->d = d_m06hf; break; case XC_MGGA_X_M06: params->a = a_m06; params->d = d_m06; break; default: fprintf(stderr, "Internal error in mgga_x_m06l\n"); exit(1); } p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(sizeof(XC(func_type) *)*p->n_func_aux); p->func_aux[0] = (XC(func_type) *) malloc(sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE, p->nspin); } /* Eq. (8) */ void XC(mgga_series_w)(int order, int n, const FLOAT *a, FLOAT t, FLOAT *fw, FLOAT *dfwdt) { FLOAT w, w_den, wp; int i; w_den = K_FACTOR_C + t; w = (K_FACTOR_C - t)/w_den; *fw = 0.0; if(order>0) *dfwdt = 0.0; wp = 1.0; for(i=0; i0) *dfwdt += i*a[i]*wp; wp *= w; } if (order>0){ *dfwdt /= w; *dfwdt *= -2.0*K_FACTOR_C/(w_den*w_den); } } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { const FLOAT alpha = 0.00186726; /* set alpha of Eq. (4) */ mgga_x_m06l_params *params; FLOAT f_pbe, dfdx_pbe; FLOAT h, dhdx, dhdz, fw, dfwdt; assert(pt!=NULL && pt->params != NULL); params = (mgga_x_m06l_params *)pt->params; XC(gga_x_pbe_enhance)(pt->func_aux[0], r->order, r->x, &f_pbe, &dfdx_pbe, NULL); XC(mgga_series_w)(r->order, 12, params->a, r->t, &fw, &dfwdt); /* there is a factor if 2 in the definition of z, as in Theor. Chem. Account 120, 215 (2008) */ XC(mgga_x_gvt4_func)(r->order, r->x, 2.0*(r->t - K_FACTOR_C), alpha, params->d, &h, &dhdx, &dhdz); /* A MINUS was missing in Eq. (7) of the paper */ r->f = f_pbe*fw + h; if(r->order < 1) return; r->dfdx = dfdx_pbe*fw + dhdx; r->dfdt = f_pbe*dfwdt + 2.0*dhdz; } #include "work_mgga_x.c" const XC(func_info_type) XC(func_info_mgga_x_m06_l) = { XC_MGGA_X_M06_L, XC_EXCHANGE, "M06-Local functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, JCP 125, 194101 (2006)\n" "Y Zhao and DG Truhlar, Theor. Chem. Account 120, 215 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m06l_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_m06_hf) = { XC_MGGA_X_M06_HF, XC_EXCHANGE, "M06-HF functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 110, 13126 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m06l_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; const XC(func_info_type) XC(func_info_mgga_x_m06) = { XC_MGGA_X_M06, XC_EXCHANGE, "M06 functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, Theor. Chem. Acc. 120, 215 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, mgga_x_m06l_init, NULL, NULL, NULL, /* this is not an LDA */ work_mgga_x, }; libxc-2.0.2/src/hyb_mgga_xc_m05.c0000644000100100017530000002543712167202400013415 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_MGGA_XC_M05 438 /* M05 functional of Minnesota */ #define XC_HYB_MGGA_XC_M05_2X 439 /* M05-2X functional of Minnesota */ #define XC_HYB_MGGA_XC_B88B95 440 /* Mixture of B88 with BC95 (B1B95) */ #define XC_HYB_MGGA_XC_B86B95 441 /* Mixture of B86 with BC95 */ #define XC_HYB_MGGA_XC_PW86B95 442 /* Mixture of PW86 with BC95 */ #define XC_HYB_MGGA_XC_BB1K 443 /* Mixture of B88 with BC95 from Zhao and Truhlar */ #define XC_HYB_MGGA_XC_MPW1B95 445 /* Mixture of mPW91 with BC95 from Zhao and Truhlar */ #define XC_HYB_MGGA_XC_MPWB1K 446 /* Mixture of mPW91 with BC95 for kinetics */ #define XC_HYB_MGGA_XC_X1B95 447 /* Mixture of X with BC95 */ #define XC_HYB_MGGA_XC_XB1K 448 /* Mixture of X with BC95 for kinetics */ #define XC_HYB_MGGA_XC_M06_HF 444 /* M06-HF functional of Minnesota */ #define XC_HYB_MGGA_XC_M06 449 /* M06 functional of Minnesota */ #define XC_HYB_MGGA_XC_M06_2X 450 /* M06-2X functional of Minnesota */ /*************************************************************/ void XC(hyb_mgga_xc_m05_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M05, XC_MGGA_C_M05}; static FLOAT funcs_coef[2] = {1.0 - 0.28, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.28; } XC(func_info_type) XC(func_info_hyb_mgga_xc_m05) = { XC_HYB_MGGA_XC_M05, XC_EXCHANGE_CORRELATION, "M05 functional of Minnesota", XC_FAMILY_HYB_MGGA, "Y Zhao, NE Schultz, and DG Truhlar, J. Chem. Phys. 123, 161103 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_m05_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_m05_2x_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M05_2X, XC_MGGA_C_M05_2X}; static FLOAT funcs_coef[2] = {1.0 - 0.56, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.56; } XC(func_info_type) XC(func_info_hyb_mgga_xc_m05_2x) = { XC_HYB_MGGA_XC_M05_2X, XC_EXCHANGE_CORRELATION, "M05-2X functional of Minnesota", XC_FAMILY_HYB_MGGA, "Y Zhao, NE Schultz, and DG Truhlar, J. Chem. Theory Comput. 2, 364 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_m05_2x_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_b88b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.28, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.28; } XC(func_info_type) XC(func_info_hyb_mgga_xc_b88b95) = { XC_HYB_MGGA_XC_B88B95, XC_EXCHANGE_CORRELATION, "Mixture of B88 with BC95 (B1B95)", XC_FAMILY_HYB_MGGA, "A Becke, J. Chem. Phys. 104, 1040 (1996)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_b88b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_b86b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B86, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.28, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.28; } XC(func_info_type) XC(func_info_hyb_mgga_xc_b86b95) = { XC_HYB_MGGA_XC_B86B95, XC_EXCHANGE_CORRELATION, "Mixture of B86 with BC95", XC_FAMILY_HYB_MGGA, "A Becke, J. Chem. Phys. 104, 1040 (1996)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_b86b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_pw86b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PW86, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.29, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.29; } XC(func_info_type) XC(func_info_hyb_mgga_xc_pw86b95) = { XC_HYB_MGGA_XC_PW86B95, XC_EXCHANGE_CORRELATION, "Mixture of PW86 with BC95", XC_FAMILY_HYB_MGGA, "A Becke, J. Chem. Phys. 104, 1040 (1996)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_pw86b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_bb1k_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_B88, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.42, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.42; } XC(func_info_type) XC(func_info_hyb_mgga_xc_bb1k) = { XC_HYB_MGGA_XC_BB1K, XC_EXCHANGE_CORRELATION, "Mixture of B88 with BC95 from Zhao and Truhlar", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 108, 2715 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_bb1k_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_mpw1b95_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.31, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.31; } XC(func_info_type) XC(func_info_hyb_mgga_xc_mpw1b95) = { XC_HYB_MGGA_XC_MPW1B95, XC_EXCHANGE_CORRELATION, "Mixture of mPW91 with BC95 from Zhao and Truhlar", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 108, 6908-6918 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_mpw1b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_mpwb1k_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_MPW91, XC_MGGA_C_BC95}; static FLOAT funcs_coef[2] = {1.0 - 0.44, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.44; } XC(func_info_type) XC(func_info_hyb_mgga_xc_mpwb1k) = { XC_HYB_MGGA_XC_MPWB1K, XC_EXCHANGE_CORRELATION, "Mixture of mPW91 with BC95 for kinetics", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 108, 6908-6918 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_mpwb1k_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_x1b95_init)(XC(func_type) *p) { const FLOAT a1=0.675, a2=0.235, a0=0.30; static int funcs_id [3] = {XC_GGA_X_B88, XC_GGA_X_PW91, XC_MGGA_C_BC95}; FLOAT funcs_coef[3]; funcs_coef[0] = a0*a1; funcs_coef[1] = a0*a2; funcs_coef[2] = 1.0; XC(mix_init)(p, 3, funcs_id, funcs_coef); p->cam_alpha = a0; } XC(func_info_type) XC(func_info_hyb_mgga_xc_x1b95) = { XC_HYB_MGGA_XC_X1B95, XC_EXCHANGE_CORRELATION, "Mixture of X with BC95", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 108, 6908-6918 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_x1b95_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_xb1k_init)(XC(func_type) *p) { const FLOAT a1=0.675, a2=0.235, a0=0.43; static int funcs_id [3] = {XC_GGA_X_B88, XC_GGA_X_PW91, XC_MGGA_C_BC95}; FLOAT funcs_coef[3]; funcs_coef[0] = a0*a1; funcs_coef[1] = a0*a2; funcs_coef[2] = 1.0; XC(mix_init)(p, 3, funcs_id, funcs_coef); p->cam_alpha = a0; } XC(func_info_type) XC(func_info_hyb_mgga_xc_xb1k) = { XC_HYB_MGGA_XC_XB1K, XC_EXCHANGE_CORRELATION, "Mixture of X with BC95 for kinetics", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 108, 6908-6918 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, XC(hyb_mgga_xc_xb1k_init), NULL, NULL, NULL, NULL, }; /*************************************************************/ void XC(hyb_mgga_xc_m06_hf_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M06_HF, XC_MGGA_C_M06_HF}; FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 1.0; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m06_hf) = { XC_HYB_MGGA_XC_M06_HF, XC_EXCHANGE_CORRELATION, "M06-HF functional of Minnesota", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, J. Phys. Chem. A 110, 13126 (2006)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, XC(hyb_mgga_xc_m06_hf_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_mgga_xc_m06_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M06, XC_MGGA_C_M06}; FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.27; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m06) = { XC_HYB_MGGA_XC_M06, XC_EXCHANGE_CORRELATION, "M06 functional of Minnesota", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, Theor. Chem. Acc. 120, 215 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, XC(hyb_mgga_xc_m06_init), NULL, NULL, NULL, NULL }; /*************************************************************/ void XC(hyb_mgga_xc_m06_2x_init)(XC(func_type) *p) { static int funcs_id [2] = {XC_MGGA_X_M06_2X, XC_MGGA_C_M06_2X}; FLOAT funcs_coef[2] = {1.0, 1.0}; XC(mix_init)(p, 2, funcs_id, funcs_coef); p->cam_alpha = 0.54; } const XC(func_info_type) XC(func_info_hyb_mgga_xc_m06_2x) = { XC_HYB_MGGA_XC_M06_2X, XC_EXCHANGE_CORRELATION, "M06-2X functional of Minnesota", XC_FAMILY_HYB_MGGA, "Y Zhao and DG Truhlar, Theor. Chem. Acc. 120, 215 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, MIN_DENS, MIN_GRAD, MIN_TAU, MIN_ZETA, XC(hyb_mgga_xc_m06_2x_init), NULL, NULL, NULL, NULL }; libxc-2.0.2/src/gga_k_ol1.c0000644000100100017530000000322712167202377012316 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_OL1 512 /* Ou-Yang and Levy v.1 */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { const FLOAT c4 = 0.00677; FLOAT ss, ss2; ss = x/M_CBRT2; ss2 = ss*ss; *f = 1.0 + (ss2/72.0 + c4*ss)/K_FACTOR_C; if(order < 1) return; *dfdx = (2.0*ss/72.0 + c4)/(K_FACTOR_C*M_CBRT2); if(order < 2) return; *d2fdx2 = 2.0/(72.0*K_FACTOR_C*M_CBRT2*M_CBRT2); } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_ol1) = { XC_GGA_K_OL1, XC_KINETIC, "Ou-Yang and Levy v.1", XC_FAMILY_GGA, "H Ou-Yang, M Levy, Int. J. of Quant. Chem. 40, 379-388 (1991)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_k }; libxc-2.0.2/src/gga_x_am05.c0000644000100100017530000000770412167202377012406 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_GGA_X_AM05 120 /* Armiento & Mattsson 05 exchange */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { const FLOAT am05_c = 0.7168; const FLOAT am05_alpha = 2.804; const FLOAT z_tt_factor = POW(CBRT(4.0/3.0) * 2.0*M_PI/3.0, 4); FLOAT ss, ss2, lam_x, dlam_x, d2lam_x; FLOAT ww, z_t, z_t2, z_tt, fx_b, xx, flaa_1, flaa_2, flaa; FLOAT dww, dz_t, dz_tt, dfx_b, dxx, dflaa_1, dflaa_2, dflaa; FLOAT d2ww, d2z_t, d2z_tt, d2fx_b, d2xx, d2flaa_1, d2flaa_2, d2flaa;; if(x < p->info->min_grad){ *f = 1.0; return; } ss = X2S*x; ss2 = ss*ss; lam_x = POW(ss, 1.5)/(2.0*SQRT(6.0)); ww = (FLOAT)lambert_w((double)lam_x); z_t = POW(1.5*ww, 2.0/3.0); z_t2 = z_t*z_t; /* This is equal to sqrt(t_zeta) * tt_zeta of the JCP*/ z_tt = z_t * SQRT(SQRT(z_tt_factor + z_t2)); /* note that there is a factor of 2 missing in the JCP */ fx_b = M_PI/3.0*ss/z_tt; xx = 1.0/(1.0 + am05_alpha*ss2); flaa_1 = am05_c*ss2 + 1.0; flaa_2 = am05_c*ss2/fx_b + 1.0; flaa = flaa_1/flaa_2; *f = xx + (1.0 - xx)*flaa; if(order < 1) return; dlam_x = 1.5*lam_x/ss; dww = ww/(lam_x*(1.0 + ww))*dlam_x; dz_t = POW(1.5, 2.0/3.0) * 2.0/3.0 * dww/CBRT(ww); dz_tt = POW(z_tt_factor + z_t2, -3.0/4.0)*(z_tt_factor + 3.0*z_t2/2.0)*dz_t; dfx_b = M_PI/3.0*(z_tt - ss*dz_tt)/(z_tt*z_tt); dxx = -2.0*am05_alpha*ss * xx*xx; dflaa_1 = 2.0*am05_c*ss; dflaa_2 = am05_c*(2.0*ss*fx_b - dfx_b*ss2)/(fx_b*fx_b); dflaa = (dflaa_1*flaa_2 - flaa_1*dflaa_2)/(flaa_2*flaa_2); *dfdx = dxx*(1.0 - flaa) + dflaa*(1.0 - xx); *dfdx *= X2S; if(order < 2) return; d2lam_x = 0.5*dlam_x/ss; d2ww = (dww*lam_x*dlam_x + ww*(1.0 + ww)*lam_x*d2lam_x - ww*(1.0 + ww)*dlam_x*dlam_x) / (lam_x*lam_x*(1+ww)*(1+ww)); d2z_t = POW(1.5, 2.0/3.0)*2.0/3.0*(-POW(ww, -4.0/3.0)*dww*dww/3.0 + d2ww/CBRT(ww)); d2z_tt = POW(z_tt_factor + z_t2, -7.0/4.0)* ((d2z_t*(z_tt_factor + z_t2) - 3.0/2.0*z_t*dz_t*dz_t)*(z_tt_factor + 3.0*z_t2/2.0) + (z_tt_factor + z_t2)*3.0*z_t*dz_t*dz_t); d2fx_b = M_PI/3.0*(-ss*d2z_tt*z_tt - 2.0*dz_tt*z_tt + 2*ss*dz_tt*dz_tt)/(z_tt*z_tt*z_tt); d2xx = 2.0*am05_alpha*(3.0*am05_alpha*ss2 - 1.0) * xx*xx*xx; d2flaa_1 = 2.0*am05_c; d2flaa_2 = am05_c*(2.0*(fx_b*fx_b - 2.0*ss*fx_b*dfx_b + ss2*dfx_b*dfx_b) - ss2*fx_b*d2fx_b)/(fx_b*fx_b*fx_b); d2flaa = (2.0*flaa_1*dflaa_2*dflaa_2 + flaa_2*flaa_2*d2flaa_1 - flaa_2*(2.0*dflaa_1*dflaa_2 + flaa_1*d2flaa_2))/ (flaa_2*flaa_2*flaa_2); *d2fdx2 = d2xx*(1.0 - flaa) - 2.0*dxx*dflaa + d2flaa*(1.0 - xx); *d2fdx2 *= X2S*X2S; } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_am05) = { XC_GGA_X_AM05, XC_EXCHANGE, "Armiento & Mattsson 05", XC_FAMILY_GGA, "R Armiento and AE Mattsson, Phys. Rev. B 72, 085108 (2005)\n" "AE Mattsson, R Armiento, J Paier, G Kresse, JM Wills, and TR Mattsson, J. Chem. Phys. 128, 084714 (2008).", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_pbe.c0000644000100100017530000002354512167202400012376 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_PBE 101 /* Perdew, Burke & Ernzerhof exchange */ #define XC_GGA_X_PBE_R 102 /* Perdew, Burke & Ernzerhof exchange (revised) */ #define XC_GGA_X_PBE_SOL 116 /* Perdew, Burke & Ernzerhof exchange (solids) */ #define XC_GGA_X_XPBE 123 /* xPBE reparametrization by Xu & Goddard */ #define XC_GGA_X_PBE_JSJR 126 /* JSJR reparametrization by Pedroza, Silva & Capelle */ #define XC_GGA_X_PBEK1_VDW 140 /* PBE reparametrization for vdW */ #define XC_GGA_X_RGE2 142 /* Regularized PBE */ #define XC_GGA_X_APBE 184 /* mu fixed from the semiclassical neutral atom */ #define XC_GGA_K_APBE 185 /* mu fixed from the semiclassical neutral atom */ #define XC_GGA_K_TW1 187 /* Tran and Wesolowski set 1 (Table II) */ #define XC_GGA_K_TW2 188 /* Tran and Wesolowski set 2 (Table II) */ #define XC_GGA_K_TW3 189 /* Tran and Wesolowski set 3 (Table II) */ #define XC_GGA_K_TW4 190 /* Tran and Wesolowski set 4 (Table II) */ typedef struct{ FLOAT kappa, mu; } gga_x_pbe_params; static void gga_x_pbe_init(XC(func_type) *p) { static const FLOAT kappa[13] = { 0.8040, /* original PBE */ 1.245, /* PBE R */ 0.8040, /* PBE sol */ 0.91954, /* xPBE */ 0.8040, /* PBE_JSJR */ 1.0, /* PBEK1_VDW */ 0.8040, /* RGE2 */ 0.8040, /* APBE (X) */ 0.8040, /* APBE (K) */ 0.8209, /* TW1 */ 0.6774, /* TW2 */ 0.8438, /* TW3 */ 0.8589 /* TW4 */ }; static const FLOAT mu[13] = { 0.2195149727645171, /* PBE: mu = beta*pi^2/3, beta = 0.06672455060314922 */ 0.2195149727645171, /* PBE rev: as PBE */ 10.0/81.0, /* PBE sol */ 0.23214, /* xPBE */ 0.046*M_PI*M_PI/3.0, /* PBE_JSJR */ 0.2195149727645171, /* PBEK1_VDW: as PBE */ 10.0/81.0, /* RGE2 */ 0.260, /* APBE (X) */ 0.23889, /* APBE (K) */ 0.2335, /* TW1 */ 0.2371, /* TW2 */ 0.2319, /* TW3 */ 0.2309 /* TW4 */ }; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_pbe_params)); switch(p->info->number){ case XC_GGA_X_PBE: p->func = 0; break; case XC_GGA_X_PBE_R: p->func = 1; break; case XC_GGA_X_PBE_SOL: p->func = 2; break; case XC_GGA_X_XPBE: p->func = 3; break; case XC_GGA_X_PBE_JSJR: p->func = 4; break; case XC_GGA_X_PBEK1_VDW: p->func = 5; break; case XC_GGA_X_RGE2: p->func = 6; break; case XC_GGA_X_APBE: p->func = 7; break; case XC_GGA_K_APBE: p->func = 8; break; case XC_GGA_K_TW1: p->func = 9; break; case XC_GGA_K_TW2: p->func = 10; break; case XC_GGA_K_TW3: p->func = 11; break; case XC_GGA_K_TW4: p->func = 12; break; default: fprintf(stderr, "Internal error in gga_x_pbe\n"); exit(1); } XC(gga_x_pbe_set_params)(p, kappa[p->func], mu[p->func]); } void XC(gga_x_pbe_set_params)(XC(func_type) *p, FLOAT kappa, FLOAT mu) { gga_x_pbe_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_pbe_params *) (p->params); params->kappa = kappa; params->mu = mu; } void XC(gga_x_pbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT kappa, mu, ss, ss2, f0, df0, d2f0; assert(p->params != NULL); kappa = ((gga_x_pbe_params *) (p->params))->kappa; mu = ((gga_x_pbe_params *) (p->params))->mu; ss = X2S*x; ss2 = ss*ss; f0 = kappa + mu*ss2; if(p->info->number == XC_GGA_X_RGE2) f0 += mu*mu*ss2*ss2/kappa; *f = 1.0 + kappa*(1.0 - kappa/f0); if(order < 1) return; df0 = 2.0*mu*ss; if(p->info->number == XC_GGA_X_RGE2) df0 += 4.0*mu*mu*ss2*ss/kappa; *dfdx = X2S*kappa*kappa*df0/(f0*f0); if(order < 2) return; d2f0 = 2.0*mu; if(p->info->number == XC_GGA_X_RGE2) d2f0 += 4.0*3.0*mu*mu*ss2/kappa; *d2fdx2 = X2S*X2S*kappa*kappa/(f0*f0)*(d2f0 - 2.0*df0*df0/f0); } #define func XC(gga_x_pbe_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pbe) = { XC_GGA_X_PBE, XC_EXCHANGE, "Perdew, Burke & Ernzerhof", XC_FAMILY_GGA, "JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)\n" "JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_pbe_r) = { XC_GGA_X_PBE_R, XC_EXCHANGE, "Revised PBE from Zhang & Yang", XC_FAMILY_GGA, "Y Zhang and W Yang, Phys. Rev. Lett 80, 890 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_pbe_sol) = { XC_GGA_X_PBE_SOL, XC_EXCHANGE, "Perdew, Burke & Ernzerhof SOL", XC_FAMILY_GGA, "JP Perdew, et al, Phys. Rev. Lett. 100, 136406 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_xpbe) = { XC_GGA_X_XPBE, XC_EXCHANGE, "Extended PBE by Xu & Goddard III", XC_FAMILY_GGA, "X Xu and WA Goddard III, J. Chem. Phys. 121, 4068 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_pbe_jsjr) = { XC_GGA_X_PBE_JSJR, XC_EXCHANGE, "Reparametrized PBE by Pedroza, Silva & Capelle", XC_FAMILY_GGA, "LS Pedroza, AJR da Silva, and K. Capelle, Phys. Rev. B 79, 201106(R) (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_pbek1_vdw) = { XC_GGA_X_PBEK1_VDW, XC_EXCHANGE, "Reparametrized PBE for vdW", XC_FAMILY_GGA, "J Klimes, DR Bowler, and A Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_rge2) = { XC_GGA_X_RGE2, XC_EXCHANGE, "Regularized PBE", XC_FAMILY_GGA, "A Ruzsinszky, GI Csonka, and G Scuseria, J. Chem. Theory Comput. 5, 763 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_apbe) = { XC_GGA_X_APBE, XC_EXCHANGE, "mu fixed from the semiclassical neutral atom", XC_FAMILY_GGA, "LA Constantin, E Fabiano, S Laricchia, and F Della Sala, Phys. Rev. Lett. 106, 186406 (2011)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_x }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_apbe) = { XC_GGA_K_APBE, XC_KINETIC, "mu fixed from the semiclassical neutral atom", XC_FAMILY_GGA, "LA Constantin, E Fabiano, S Laricchia, and F Della Sala, Phys. Rev. Lett. 106, 186406 (2011)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_tw1) = { XC_GGA_K_TW1, XC_KINETIC, "Tran and Wesolowski set 1 (Table II)", XC_FAMILY_GGA, "F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_tw2) = { XC_GGA_K_TW2, XC_KINETIC, "Tran and Wesolowski set 1 (Table II)", XC_FAMILY_GGA, "F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_tw3) = { XC_GGA_K_TW3, XC_KINETIC, "Tran and Wesolowski set 1 (Table II)", XC_FAMILY_GGA, "F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_tw4) = { XC_GGA_K_TW4, XC_KINETIC, "Tran and Wesolowski set 1 (Table II)", XC_FAMILY_GGA, "F Tran and TA Wesolowski, Int. J. Quant. Chem. 89, 441-446 (2002)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pbe_init, NULL, NULL, work_gga_k }; libxc-2.0.2/src/gga_k_dk.c0000644000100100017530000001304012167202377012213 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_DK 516 /* DePristo and Kress */ #define XC_GGA_K_PERDEW 517 /* Perdew */ #define XC_GGA_K_VSK 518 /* Vitos, Skriver, and Kollar */ #define XC_GGA_K_VJKS 519 /* Vitos, Johansson, Kollar, and Skriver */ #define XC_GGA_K_ERNZERHOF 520 /* Ernzerhof */ typedef struct{ FLOAT aa[5], bb[5]; } gga_k_dk_params; static void gga_k_dk_init(XC(func_type) *p) { int i; FLOAT ff, *aa, *bb; assert(p->params == NULL); p->params = malloc(sizeof(gga_k_dk_params)); /* shortcuts for a and b */ aa = ((gga_k_dk_params *) (p->params))->aa; bb = ((gga_k_dk_params *) (p->params))->bb; /* initialize parameters to zero */ for(i=0; i<5; i++){ aa[i] = 0.0; bb[i] = 0.0; } switch(p->info->number){ case XC_GGA_K_DK: ff = 5.0*X2S*X2S/27.0; /* = t2/t0 = 1.0/(72.0*K_FACTOR_C) */ bb[0] = 1.0; bb[1] = -0.05 *ff; bb[2] = 9.99802*(ff*ff); bb[3] = 2.96085*(ff*ff*ff); aa[0] = 1.0; aa[1] = 0.95 *ff; aa[2] = 14.28111*(ff*ff); aa[3] = -19.57962*(ff*ff*ff); aa[4] = 9.0*bb[3]*ff; break; case XC_GGA_K_PERDEW: ff = X2S*X2S; bb[0] = 1.0; bb[1] = 88.3960*ff; bb[2] = 16.3683*(ff*ff); aa[0] = 1.0; aa[1] = 88.2108*ff; break; case XC_GGA_K_VSK: ff = 5.0*X2S*X2S/27.0; /* = t2/t0 = 1.0/(72.0*K_FACTOR_C) */ bb[0] = 1.0; bb[1] = -0.05 *ff; bb[2] = 0.396 *(ff*ff); aa[0] = 1.0; aa[1] = 0.95 *ff; aa[3] = 9.0*bb[2]*ff; break; case XC_GGA_K_VJKS: ff = X2S*X2S; bb[0] = 1.0; bb[1] = 0.6511 *ff; bb[2] = 0.0431 *(ff*ff); aa[0] = 1.0; aa[1] = 0.8944 *ff; aa[3] = -bb[2] *ff; break; case XC_GGA_K_ERNZERHOF: ff = X2S*X2S; bb[0] = 135.0; bb[1] = 3.0*ff; aa[0] = 135.0; aa[1] = 28.0*ff; aa[2] = 5.0*(ff*ff); break; } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT xx2, xx4, num, denom, dnum, ddenom, d2num, d2denom; FLOAT *aa, *bb; assert(p->params != NULL); aa = ((gga_k_dk_params *) (p->params))->aa; bb = ((gga_k_dk_params *) (p->params))->bb; xx2 = x*x; xx4 = xx2*xx2; num = aa[0] + aa[1]*xx2 + aa[2]*xx4 + aa[3]*xx2*xx4 + aa[4]*xx4*xx4; denom = bb[0] + bb[1]*xx2 + bb[2]*xx4 + bb[3]*xx2*xx4 + bb[4]*xx4*xx4; *f = num/denom; if(order < 1) return; dnum = 2.0*aa[1]*x + 4.0*aa[2]*x*xx2 + 6.0*aa[3]*x*xx4 + 8.0*aa[4]*x*xx2*xx4; ddenom = 2.0*bb[1]*x + 4.0*bb[2]*x*xx2 + 6.0*bb[3]*x*xx4 + 8.0*bb[4]*x*xx2*xx4; *dfdx = (dnum*denom - num*ddenom)/(denom*denom); if(order < 2) return; d2num = 2.0*aa[1] + 4.0*3.0*aa[2]*xx2 + 6.0*5.0*aa[3]*xx4 + 8.0*7.0*aa[4]*xx2*xx4; d2denom = 2.0*bb[1] + 4.0*3.0*bb[2]*xx2 + 6.0*5.0*bb[3]*xx4 + 8.0*7.0*bb[4]*xx2*xx4; *d2fdx2 = ((d2num*denom - num*d2denom)*denom - 2.0*ddenom*(dnum*denom - ddenom*num))/(denom*denom*denom); } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_dk) = { XC_GGA_K_DK, XC_KINETIC, "DePristo and Kress", XC_FAMILY_GGA, "AE DePristo and JD Kress, Phys. Rev. A 35, 438-441 (1987)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_perdew) = { XC_GGA_K_PERDEW, XC_KINETIC, "Perdew", XC_FAMILY_GGA, "JP Perdew, Phys. Lett. A 165, 79 (1992)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_vsk) = { XC_GGA_K_VSK, XC_KINETIC, "Vitos, Skriver, and Kollar", XC_FAMILY_GGA, "L Vitos, HL Skriver, and J. Kollár, Phys. Rev. B 57, 12611-12615 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_vjks) = { XC_GGA_K_VJKS, XC_KINETIC, "Vitos, Johansson, Kollar, and Skriver", XC_FAMILY_GGA, "L Vitos, B Johansson, J. Kollár, and HL Skriver, Phys. Rev. A 61, 052511 (2000)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_ernzerhof) = { XC_GGA_K_ERNZERHOF, XC_KINETIC, "Ernzerhof", XC_FAMILY_GGA, "M Ernzerhof, J. Mol. Struct.:THEOCHEM 501-502, 59 (2000)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_dk_init, NULL, NULL, work_gga_k }; libxc-2.0.2/src/libxc_master.F900000644000100100017530000004541212167202400013250 00000000000000!! Copyright (C) 2003-2006 M. Marques, A. Castro, A. Rubio, G. Bertsch !! !! This program is free software; you can redistribute it and/or modify !! it under the terms of the GNU Lesser General Public License as published by !! the Free Software Foundation; either version 2, or (at your option) !! any later version. !! !! This program is distributed in the hope that it will be useful, !! but WITHOUT ANY WARRANTY; without even the implied warranty of !! MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the !! GNU Lesser General Public License for more details. !! !! You should have received a copy of the GNU Lesser General Public License !! along with this program; if not, write to the Free Software !! Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA !! 02111-1307, USA. !! !! $Id: libxc.f90 3550 2007-11-19 14:32:49Z marques $ #if SINGLE_PRECISION # define XC_F90(x) xc_s_f90_ ## x #else # define XC_F90(x) xc_f90_ ## x #endif !------------------------------------------------------------------- module XC_F90(types_m) #if SINGLE_PRECISION integer, public, parameter :: xc_f90_kind = selected_real_kind(4) #else integer, public, parameter :: xc_f90_kind = selected_real_kind(14) #endif type XC_F90(pointer_t) private integer, pointer :: buffer end type XC_F90(pointer_t) end module XC_F90(types_m) !------------------------------------------------------------------- module XC_F90(lib_m) use XC_F90(types_m) use libxc_funcs_m implicit none public ! Families of xc functionals integer, parameter :: & XC_FAMILY_UNKNOWN = -1, & XC_FAMILY_NONE = 0, & XC_FAMILY_LDA = 1, & XC_FAMILY_GGA = 2, & XC_FAMILY_MGGA = 4, & XC_FAMILY_LCA = 8, & XC_FAMILY_OEP = 16, & XC_FAMILY_HYB_GGA = 32 integer, parameter :: & XC_UNPOLARIZED = 1, & ! Spin unpolarized XC_POLARIZED = 2 ! Spin polarized integer, parameter :: & XC_NON_RELATIVISTIC = 0, & ! Functional includes or not relativistic XC_RELATIVISTIC = 1 ! corrections. Only available in some functionals. ! Kinds integer, parameter :: & XC_EXCHANGE = 0, & XC_CORRELATION = 1, & XC_EXCHANGE_CORRELATION = 2, & XC_KINETIC = 3 integer, parameter :: & XC_FLAGS_HAVE_EXC = 1, & XC_FLAGS_HAVE_VXC = 2, & XC_FLAGS_HAVE_FXC = 4, & XC_FLAGS_HAVE_KXC = 8, & XC_FLAGS_HAVE_LXC = 16, & XC_FLAGS_1D = 32, & XC_FLAGS_2D = 64, & XC_FLAGS_3D = 128, & XC_FLAGS_STABLE = 512, & XC_FLAGS_DEVELOPMENT = 1024 ! This value was redefined as XC_GGA_X_LB, we define it here to keep ! compatibility. integer, parameter :: XC_GGA_XC_LB = 160 !---------------------------------------------------------------- interface subroutine XC_F90(version)(major, minor) integer, intent(out) :: major, minor end subroutine XC_F90(version) end interface !---------------------------------------------------------------- interface integer function XC_F90(info_number)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_number) integer function XC_F90(info_kind)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_kind) subroutine XC_F90(info_name)(info, s) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info character(len=*), intent(out) :: s end subroutine XC_F90(info_name) integer function XC_F90(info_family)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_family) integer function XC_F90(info_flags)(info) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info end function XC_F90(info_flags) subroutine XC_F90(info_refs)(info, number, str, s) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: info integer, intent(inout) :: number ! number of the reference. Must be 0 in the first call type(XC_F90(pointer_t)), intent(inout) :: str ! this will hold a (char **) pointer character(len=*), intent(out) :: s ! the string that is output end subroutine XC_F90(info_refs) integer function XC_F90(family_from_id)(id) use XC_F90(types_m) integer, intent(in) :: id end function XC_F90(family_from_id) end interface !---------------------------------------------------------------- interface subroutine XC_F90(func_init)(p, info, functional, nspin) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(out) :: p type(XC_F90(pointer_t)), intent(out) :: info integer, intent(in) :: functional integer, intent(in) :: nspin end subroutine XC_F90(func_init) subroutine XC_F90(func_end)(p) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p end subroutine XC_F90(func_end) end interface ! LDAs !---------------------------------------------------------------- interface subroutine XC_F90(lda)(p, np, rho, zk, vrho, fxc, kxc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle real(xc_f90_kind), intent(out) :: vrho ! v(nspin) the potential real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel real(xc_f90_kind), intent(out) :: kxc ! v(nspin,nspin,nspin) the derivative of xc kernel end subroutine XC_F90(lda) subroutine XC_F90(lda_exc)(p, np, rho, zk) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: zk ! the energy per unit particle end subroutine XC_F90(lda_exc) subroutine XC_F90(lda_exc_vxc)(p, np, rho, e, v) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: e ! the energy per unit particle real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential end subroutine XC_F90(lda_exc_vxc) subroutine XC_F90(lda_vxc)(p, np, rho, v) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: v ! v(nspin) the potential end subroutine XC_F90(lda_vxc) subroutine XC_F90(lda_fxc)(p, np, rho, fxc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: fxc ! v(nspin,nspin) the xc kernel end subroutine XC_F90(lda_fxc) subroutine XC_F90(lda_kxc)(p, np, rho, kxc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(out) :: kxc end subroutine XC_F90(lda_kxc) end interface interface subroutine XC_F90(lda_x_1d_set_par)(p, interaction, bb) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p integer, intent(in) :: interaction real(xc_f90_kind), intent(in) :: bb end subroutine XC_F90(lda_x_1d_set_par) subroutine XC_F90(lda_c_xalpha_set_par)(p, alpha) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: alpha end subroutine XC_F90(lda_c_xalpha_set_par) subroutine XC_F90(lda_x_set_par)(p, alpha, relativistic, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: alpha ! of Xalpha, set to 4/3 to obtain standard LDA integer, intent(in) :: relativistic real(xc_f90_kind), intent(in) :: omega end subroutine XC_F90(lda_x_set_par) subroutine XC_F90(lda_c_1d_csc_set_par)(p, interaction, bb) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p integer, intent(in) :: interaction real(xc_f90_kind), intent(in) :: bb end subroutine XC_F90(lda_c_1d_csc_set_par) subroutine XC_F90(lda_c_2d_prm_set_par)(p, N) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: N end subroutine XC_F90(lda_c_2d_prm_set_par) end interface ! GGAs !---------------------------------------------------------------- interface subroutine XC_F90(gga)(p, np, rho, sigma, zk, vrho, vsigma, v2rho2, v2rhosigma, v2sigma2) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2sigma2 end subroutine XC_F90(gga) subroutine XC_F90(gga_exc)(p, np, rho, sigma, zk) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk end subroutine XC_F90(gga_exc) subroutine XC_F90(gga_exc_vxc)(p, np, rho, sigma, zk, vrho, vsigma) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma end subroutine XC_F90(gga_exc_vxc) subroutine XC_F90(gga_vxc)(p, np, rho, sigma, vrho, vsigma) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma end subroutine XC_F90(gga_vxc) subroutine XC_F90(gga_fxc)(p, np, rho, sigma, v2rho2, v2rhosigma, v2sigma2) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2sigma2 end subroutine XC_F90(gga_fxc) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_lb_set_par)(p, modified, threshold, ip, qtot) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: modified ! should we use the modified version real(xc_f90_kind), intent(in) :: threshold ! if so, the threshold to use the asymtotic version real(xc_f90_kind), intent(in) :: ip ! ionization potential real(xc_f90_kind), intent(in) :: qtot ! total charge end subroutine XC_F90(gga_lb_set_par) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_lb_modified)(p, np, rho, grho, r, dedd) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho ! rho(nspin) the density real(xc_f90_kind), intent(in) :: grho ! grho(3,nspin) the gradient of the density real(xc_f90_kind), intent(in) :: r ! distance from center of finite system real(xc_f90_kind), intent(out) :: dedd end subroutine XC_F90(gga_lb_modified) end interface !---------------------------------------------------------------- interface subroutine XC_F90(hyb_exx_coef)(p, coef) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(out) :: coef end subroutine XC_F90(hyb_exx_coef) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_x_wpbeh_set_par)(p, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine XC_F90(gga_x_wpbeh_set_par) end interface !---------------------------------------------------------------- interface subroutine XC_F90(gga_x_hjs_set_par)(p, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine XC_F90(gga_x_hjs_set_par) end interface !---------------------------------------------------------------- interface subroutine XC_F90(hyb_gga_xc_hse_set_par)(p, omega) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p real(xc_f90_kind), intent(in) :: omega ! range separation end subroutine XC_F90(hyb_gga_xc_hse_set_par) end interface ! the meta-GGAs !---------------------------------------------------------------- interface subroutine XC_F90(mgga)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v2lapl2 real(xc_f90_kind), intent(out) :: v2tau2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2rholapl real(xc_f90_kind), intent(out) :: v2rhotau real(xc_f90_kind), intent(out) :: v2sigmalapl real(xc_f90_kind), intent(out) :: v2sigmatau real(xc_f90_kind), intent(out) :: v2lapltau end subroutine XC_F90(mgga) subroutine XC_F90(mgga_exc)(p, np, rho, sigma, lapl, tau, zk) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk end subroutine XC_F90(mgga_exc) subroutine XC_F90(mgga_exc_vxc)(p, np, rho, sigma, lapl, tau, zk, vrho, vsigma, vlapl, vtau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: zk real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau end subroutine XC_F90(mgga_exc_vxc) subroutine XC_F90(mgga_vxc)(p, np, rho, sigma, lapl, tau, vrho, vsigma, vlapl, vtau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: vrho real(xc_f90_kind), intent(out) :: vsigma real(xc_f90_kind), intent(out) :: vlapl real(xc_f90_kind), intent(out) :: vtau end subroutine XC_F90(mgga_vxc) subroutine XC_F90(mgga_fxc)(p, np, rho, sigma, lapl, tau, & v2rho2, v2sigma2, v2lapl2, v2tau2, v2rhosigma, v2rholapl, v2rhotau, & v2sigmalapl, v2sigmatau, v2lapltau) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(in) :: p integer, intent(in) :: np real(xc_f90_kind), intent(in) :: rho real(xc_f90_kind), intent(in) :: sigma real(xc_f90_kind), intent(in) :: lapl real(xc_f90_kind), intent(in) :: tau real(xc_f90_kind), intent(out) :: v2rho2 real(xc_f90_kind), intent(out) :: v2sigma2 real(xc_f90_kind), intent(out) :: v2lapl2 real(xc_f90_kind), intent(out) :: v2tau2 real(xc_f90_kind), intent(out) :: v2rhosigma real(xc_f90_kind), intent(out) :: v2rholapl real(xc_f90_kind), intent(out) :: v2rhotau real(xc_f90_kind), intent(out) :: v2sigmalapl real(xc_f90_kind), intent(out) :: v2sigmatau real(xc_f90_kind), intent(out) :: v2lapltau end subroutine XC_F90(mgga_fxc) end interface interface subroutine XC_F90(mgga_x_tb09_set_par)(p, cc) use XC_F90(types_m) type(XC_F90(pointer_t)), intent(inout) :: p real(xc_f90_kind), intent(in) :: cc end subroutine XC_F90(mgga_x_tb09_set_par) end interface end module XC_F90(lib_m) !! Local Variables: !! mode: f90 !! coding: utf-8 !! End: libxc-2.0.2/src/lda_c_hl.c0000644000100100017530000001133712167202400012204 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ L. Hedin and B.I. Lundqvist O. Gunnarsson and B. I. Lundqvist ************************************************************************/ #define XC_LDA_C_HL 4 /* Hedin & Lundqvist */ #define XC_LDA_C_GL 5 /* Gunnarson & Lundqvist */ #define XC_LDA_C_vBH 17 /* von Barth & Hedin */ static void hl_f(int func, int order, int i, FLOAT rs, FLOAT *zk, FLOAT *drs, FLOAT *d2rs, FLOAT *d3rs) { static const FLOAT r[3][2] = {{21.0, 21.0}, /* HL unpolarized only*/ {11.4, 15.9}, /* GL */ {30, 75 }}; /* vBH */ static const FLOAT c[3][2] = {{0.0225, 0.0225}, /* HL unpolarized only */ {0.0333, 0.0203}, /* GL */ {0.0252, 0.0127}}; /* vBH */ FLOAT a, x, x2, x3; x = rs/r[func][i]; x2 = x*x; x3 = x2*x; a = log(1.0 + 1.0/x); *zk = -c[func][i]*((1.0 + x3)*a - x2 + 0.5*x - 1.0/3.0); if(order < 1) return; *drs = 3.0*x*(x*a - 1) - 1/x + 3.0/2.0; *drs *= -c[func][i]/r[func][i]; if(order < 2) return; *d2rs = -3.0 + 1.0/x2 - 3.0*x/(1.0 + x) + 6.0*x*a; *d2rs *= -c[func][i]/(r[func][i]*r[func][i]); if(order < 3) return; *d3rs = -2.0/x3 + 3.0*x/((1.0 + x)*(1.0 + x)) - 9.0/(1.0 + x) + 6.0*a; *d3rs *= -c[func][i]/(r[func][i]*r[func][i]*r[func][i]); } void XC(lda_c_hl_func)(const XC(func_type) *p, XC(lda_work_t) *r) { int func; FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT fz, dfz, d2fz, d3fz; switch(p->info->number){ case XC_LDA_C_GL: func = 1; break; case XC_LDA_C_vBH: func = 2; break; default: func = 0; /* original HL */ } hl_f(func, r->order, 0, r->rs[1], &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ /* get ferromagnetic values */ hl_f(func, r->order, 1, r->rs[1], &ecf, &vcf, &fcf, &kcf); fz = FZETA(r->zeta); r->zk = ecp + (ecf - ecp)*fz; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vcp; else{ dfz = DFZETA(r->zeta); r->dedrs = vcp + (vcf - vcp)*fz; r->dedz = (ecf - ecp)*dfz; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fcp; else{ d2fz = D2FZETA(r->zeta); r->d2edrs2 = fcp + (fcf - fcp)*fz; r->d2edrsz = (vcf - vcp)*dfz; r->d2edz2 = (ecf - ecp)*d2fz; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kcp; else{ d3fz = D3FZETA(r->zeta); r->d3edrs3 = kcp + (kcf - kcp)*fz; r->d3edrs2z = (fcf - fcp)*dfz; r->d3edrsz2 = (vcf - vcp)*d2fz; r->d3edz3 = (ecf - ecp)*d3fz; } } #define func XC(lda_c_hl_func) #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_hl) = { XC_LDA_C_HL, XC_CORRELATION, "Hedin & Lundqvist", XC_FAMILY_LDA, /* can someone get me this paper, so I can find all coefficients? */ "L Hedin and BI Lundqvist, J. Phys. C 4, 2064 (1971)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-16, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; const XC(func_info_type) XC(func_info_lda_c_gl) = { XC_LDA_C_GL, XC_CORRELATION, "Gunnarson & Lundqvist", XC_FAMILY_LDA, "O Gunnarsson and BI Lundqvist, PRB 13, 4274 (1976)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-12, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; const XC(func_info_type) XC(func_info_lda_c_vbh) = { XC_LDA_C_vBH, XC_CORRELATION, "von Barth & Hedin", XC_FAMILY_LDA, "U von Barth and L Hedin, J. Phys. C: Solid State Phys. 5, 1629 (1972)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-14, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/src/gga_xc_1w.c0000644000100100017530000000661412167202400012320 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_XLYP 166 /* XLYP functional */ #define XC_GGA_XC_PBE1W 173 /* Functionals fitted for water */ #define XC_GGA_XC_MPWLYP1W 174 /* Functionals fitted for water */ #define XC_GGA_XC_PBELYP1W 175 /* Functionals fitted for water */ static void gga_xc_xlyp_init(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_PW91, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.0 - 0.722 - 0.347, 0.722, 0.347, 1.0}; XC(mix_init)(p, 4, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_xlyp) = { XC_GGA_XC_XLYP, XC_EXCHANGE_CORRELATION, "XLYP", XC_FAMILY_GGA, "X Xu and WA Goddard, III, PNAS 101, 2673 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_xlyp_init, NULL, NULL, NULL }; static void gga_xc_pbe1w_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_PBE, XC_GGA_C_PBE}; static FLOAT funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_pbe1w) = { XC_GGA_XC_PBE1W, XC_EXCHANGE_CORRELATION, "PBE1W", XC_FAMILY_GGA, "EE Dahlke and DG Truhlar, J. Phys. Chem. B 109, 15677 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_pbe1w_init, NULL, NULL, NULL }; static void gga_xc_mpwlyp1w_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_MPW91, XC_GGA_C_LYP}; static FLOAT funcs_coef[3] = {1.0 - 88.0/100.0, 1.0, 88.0/100.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_mpwlyp1w) = { XC_GGA_XC_MPWLYP1W, XC_EXCHANGE_CORRELATION, "mPWLYP1w", XC_FAMILY_GGA, "EE Dahlke and DG Truhlar, J. Phys. Chem. B 109, 15677 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_mpwlyp1w_init, NULL, NULL, NULL }; static void gga_xc_pbelyp1w_init(XC(func_type) *p) { static int funcs_id [3] = {XC_LDA_C_VWN, XC_GGA_X_PBE, XC_GGA_C_LYP}; static FLOAT funcs_coef[3] = {1.0 - 74.0/100.0, 1.0, 74.0/100.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); } const XC(func_info_type) XC(func_info_gga_xc_pbelyp1w) = { XC_GGA_XC_PBELYP1W, XC_EXCHANGE_CORRELATION, "PBELYP1W", XC_FAMILY_GGA, "EE Dahlke and DG Truhlar, J. Phys. Chem. B 109, 15677 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_pbelyp1w_init, NULL, NULL, NULL }; libxc-2.0.2/src/lda_c_2d_amgb.c0000644000100100017530000001522312167202400013072 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" /************************************************************************ Correlation energy per particle and potentials for a homogeneous electron gas in 2D, as parametrized by Attaccalite et al. ************************************************************************/ #define XC_LDA_C_2D_AMGB 15 /* Attaccalite et al */ /* parameters necessary to the calculation */ static FLOAT a[3] = { -0.1925, 0.117331, 0.0234188 }; static FLOAT b[3] = { 0.0863136, -3.394e-2, -0.037093 }; static FLOAT c[3] = { 0.0572384, -7.66765e-3, 0.0163618 }; static FLOAT d[3] = { 0.0, 0.0, 0.0 }; static FLOAT e[3] = { 1.0022, 0.4133, 1.424301 }; static FLOAT f[3] = { -0.02069, 0.0, 0.0 }; static FLOAT g[3] = { 0.33997, 6.68467e-2, 0.0 }; static FLOAT h[3] = { 1.747e-2, 7.799e-4, 1.163099 }; static FLOAT beta = 1.3386, ax = 0.0; /* Initialization */ static void lda_c_2d_amgb_init(XC(func_type) *p) { int i; /* initialize a couple of constants */ for(i=0; i<3; i++) d[i] = -a[i]*h[i]; ax = -4.0/(3.0*M_PI*M_SQRT2); } static void malpha(int order, int i, FLOAT *rs, FLOAT *alpha, FLOAT *dalpha, FLOAT *d2alpha, FLOAT *d3alpha) { FLOAT p1, dp1, d2p1, d3p1, p2, dp2, d2p2, d3p2; FLOAT rs3, aux2, logp2; rs3 = rs[2]*rs[1]; p1 = b[i]*rs[1] + c[i]*rs[2] + d[i]*rs3; p2 = e[i]*rs[1] + f[i]*rs[0]*rs[1] + g[i]*rs[2] + h[i]*rs3; aux2 = 1.0 + p2; logp2 = LOG(1.0 + 1.0/p2); *alpha = a[i] + p1*logp2; if(order < 1) return; dp1 = b[i] + 2.0*c[i]*rs[1] + 3.0*d[i]*rs[2]; dp2 = e[i] + 1.5*f[i]*rs[0] + 2.0*g[i]*rs[1] + 3.0*h[i]*rs[2]; *dalpha = dp1*logp2 - p1*dp2/(p2*aux2); if(order < 2) return; d2p1 = 2.0*c[i] + 6.0*d[i]*rs[1]; d2p2 = 1.5*0.5*f[i]/rs[0] + 2.0*g[i] + 6.0*h[i]*rs[1]; *d2alpha = d2p1*logp2 + (-2.0*p2*aux2*dp1*dp2 + p1*(1.0 + 2.0*p2)*dp2*dp2 - p1*p2*aux2*d2p2)/(p2*p2*aux2*aux2); if(order < 3) return; d3p1 = 6.0*d[i]; d3p2 = -1.5*0.5*0.5*f[i]/(rs[0]*rs[1]) + 6.0*h[i]; *d3alpha = d3p1*logp2 + (2*p1*(2.0 + 3.0*p2)*dp2*dp2*dp2 - 3.0*p2*aux2*dp2*(dp1*dp2 + p1*d2p2) + aux2*aux2*(-6.0*p1*dp2*dp2*dp2 + 6.0*p2*dp2*(dp1*dp2 + p1*d2p2) -p2*p2*(3.0*dp2*d2p1 + 3.0*dp1*d2p2 + p1*d3p2)))/ (p2*p2*p2*aux2*aux2*aux2); } static void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT ecp, vcp, fcp, kcp; FLOAT ecf, vcf, fcf, kcf; FLOAT alpha, dalpha, d2alpha, d3alpha; FLOAT z2, z3, z4, fz, dfz, d2fz, d3fz; FLOAT ex, dex, d2ex, d3ex; FLOAT ex6, dex6drs, dex6dz, d2ex6drs2, d2ex6drsz, d2ex6dz2, d3ex6drs3, d3ex6drs2z, d3ex6drsz2, d3ex6dz3; malpha(r->order, 0, r->rs, &ecp, &vcp, &fcp, &kcp); if(p->nspin == XC_UNPOLARIZED) r->zk = ecp; else{ /* get ferromagnetic values */ malpha(r->order, 1, r->rs, &ecf, &vcf, &fcf, &kcf); /* get alpha_c */ malpha(r->order, 2, r->rs, &alpha, &dalpha, &d2alpha, &d3alpha); z2 = r->zeta*r->zeta; z3 = r->zeta*z2; z4 = r->zeta*z3; ex = -4.0*M_SQRT2/(3.0*M_PI*r->rs[1]) ; fz = 0.5*(POW(1.0 + r->zeta, 3.0/2.0) + POW(1.0 - r->zeta, 3.0/2.0)); ex6 = ex*(fz - 1.0 - 3.0/8.0*z2 - 3.0/128.0*z4); r->zk = ecp + ecf*z2 + alpha*z4 + (exp(-beta*r->rs[1]) - 1.0)*ex6; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vcp; else{ dex = -ex/r->rs[1]; dfz = 3.0/4.0*(SQRT(1.0 + r->zeta) - SQRT(1.0 - r->zeta)); dex6drs = dex*(fz - 1.0 - (3.0/8.0)*z2 - (3.0/128.0)*z4); dex6dz = ex*(dfz - 2.0*(3.0/8.0)*r->zeta - 4.0*(3.0/128.0)*z3); r->dedrs = vcp + vcf*z2 + dalpha*z4 + exp(-beta*r->rs[1])*(dex6drs - beta*ex6) - dex6drs; r->dedz = 2.0*ecf*r->zeta + 4.0*alpha*z3 + (exp(-beta*r->rs[1]) - 1.0)*dex6dz; } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fcp; else{ d2ex = -2.0*dex/r->rs[1]; d2fz = 3.0/8.0*(1.0 / SQRT(1.0 + r->zeta) + 1.0 / SQRT(1.0 - r->zeta)); d2ex6drs2 = d2ex*( fz - 1.0 - (3.0/8.0)*z2 - (3.0/128.0)*z4); d2ex6drsz = dex*( dfz - 2.0*(3.0/8.0)*r->zeta - 4.0*(3.0/128.0)*z3); d2ex6dz2 = ex*(d2fz - 2.0*(3.0/8.0) - 12.0*(3.0/128.0)*z2); r->d2edrs2 = fcp + fcf*z2 + d2alpha*z4 + exp(-beta*r->rs[1])*(d2ex6drs2 - 2.0*beta*dex6drs + beta*beta*ex6) - d2ex6drs2; r->d2edrsz = 2.0*vcf*r->zeta + 4.0*dalpha*z3 + exp(-beta*r->rs[1])*(d2ex6drsz - beta*dex6dz) - d2ex6drsz; r->d2edz2 = 2.0*ecf + 12.0*alpha*z2 + (exp(-beta*r->rs[1]) - 1.0)*d2ex6dz2; } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kcp; else{ d3ex = -3.0*d2ex/r->rs[1]; d3fz = -3.0/16.0*(POW(1.0 + r->zeta, -3.0/2.0) - POW(1.0 - r->zeta, -3.0/2.0)); d3ex6drs3 = d3ex*( fz - 1.0 - (3.0/8.0)*z2 - (3.0/128.0)*z4); d3ex6drs2z = d2ex*( dfz - 2.0*(3.0/8.0)*r->zeta - 4.0*(3.0/128.0)*z3); d3ex6drsz2 = dex*(d2fz - 2.0*(3.0/8.0) - 12.0*(3.0/128.0)*z2); d3ex6dz3 = ex*(d3fz - 24.0*(3.0/128.0)*r->zeta); r->d3edrs3 = kcp + kcf*z2 + d3alpha*z4 + exp(-beta*r->rs[1])*(d3ex6drs3 - 3.0*beta*d2ex6drs2 + 3.0*beta*beta*dex6drs - beta*beta*beta*ex6) - d3ex6drs3; r->d3edrs2z = 2.0*fcf*r->zeta + 4.0*d2alpha*z3 + exp(-beta*r->rs[1])*(d3ex6drs2z - 2.0*beta*d2ex6drsz + beta*beta*dex6dz) - d3ex6drs2z; r->d3edrsz2 = 2.0*vcf + 12.0*dalpha*z2 + exp(-beta*r->rs[1])*(d3ex6drsz2 - beta*d2ex6dz2) - d3ex6drsz2; r->d3edz3 = 24.0*alpha*r->zeta + (exp(-beta*r->rs[1]) - 1.0)*d3ex6dz3; } } #define XC_DIMENSIONS 2 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_2d_amgb) = { XC_LDA_C_2D_AMGB, XC_CORRELATION, "AMGB (for 2D systems)", XC_FAMILY_LDA, "C Attaccalite et al, Phys. Rev. Lett. 88, 256601 (2002)\n" "C Attaccalite, PhD thesis", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-9, 0.0, 0.0, 1e-32, lda_c_2d_amgb_init, NULL, work_lda }; libxc-2.0.2/src/gga_x_htbs.c0000644000100100017530000000637112167202377012603 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_HTBS 191 /* Haas, Tran, Blaha, and Schwarz */ /* The equations to solve in order to obtain the coeficients cc are G(s1) = 0 G(s2) = 1 G'(s1) = 0 G'(s2) = 0 G''(s1) = 0 G''(s2) = 0 */ static FLOAT s1 = 0.6, s2 = 2.6; static FLOAT cc[6]; static void gga_x_htbs_init(XC(func_type) *p) { FLOAT s12, s22, s1_s2, aux; p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_RPBE, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_X_WC, p->nspin); s12 = s1*s1; s22 = s2*s2; s1_s2 = s1 - s2; aux = s1_s2*s1_s2; aux = 1.0/(aux*aux*s1_s2); cc[0] = aux*s12*s1*(s12 - 5.0*s1*s2 + 10*s22); cc[1] = -aux*30.0*s12*s22; cc[2] = aux*30*s1*s2*(s1 + s2); cc[3] = -aux*10*(s12 + 4.0*s1*s2 + s22); cc[4] = aux*15.0*(s1 + s2); cc[5] = -aux*6.0; } void XC(gga_x_htbs_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT s, g, dg, d2g, a, da, d2a, b, db, d2b; s = X2S*x; if(s > s1) XC(gga_x_rpbe_enhance)(p->func_aux[0], order, x, &a, &da, &d2a); if(s < s2) XC(gga_x_wc_enhance) (p->func_aux[1], order, x, &b, &db, &d2b); if(s < s1) *f = b; else if(s > s2) *f = a; else{ g = cc[0] + s*(cc[1] + s*(cc[2] + s*(cc[3] + s*(cc[4] + s*cc[5])))); *f = g*a + (1.0 - g)*b; } if(order < 1) return; if(s < s1) *dfdx = db; else if(s > s2) *dfdx = da; else{ dg = cc[1] + s*(2.0*cc[2] + s*(3.0*cc[3] + s*(4.0*cc[4] + s*5.0*cc[5]))); dg *= X2S; *dfdx = dg*(a - b) + g*(da - db) + db; } if(order < 2) return; if(s < s1) *d2fdx2 = d2b; else if(s > s2) *d2fdx2 = d2a; else{ d2g = 2.0*cc[2] + s*(6.0*cc[3] + s*(12.0*cc[4] + s*20.0*cc[5])); d2g *= X2S*X2S; *d2fdx2 = d2g*(a - b) + 2.0*dg*(da - db) + g*(d2a - d2b) + d2b; } } #define func XC(gga_x_htbs_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_htbs) = { XC_GGA_X_HTBS, XC_EXCHANGE, "Haas, Tran, Blaha, and Schwarz", XC_FAMILY_GGA, "P Haas, F Tran, P Blaha, and K Schwarz, Phys. Rev. B 83, 205117 (2011)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_htbs_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_c_ft97.c0000644000100100017530000002060512167202377012403 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_FT97 88 /* Filatov & Thiel correlation */ static const FLOAT C0 = 0.01554534543483, /* (1-ln2)/(2*Pi**2), see eq.(9) */ C1 = 0.02072712724644, /* 2*C0/3 , see eq.(13),(28),(33) */ C2 = 0.6203504908994, /* (3/(4*Pi))**1/3 , see eq.(8) */ C3 = 0.2067834969665; /* C2/3 */ static const FLOAT big = 1e4; void func_kssp0(FLOAT rs, int order, FLOAT *kssp0, FLOAT *dkssp0) { /* calculate kssp0(rs) Eq. (39) */ static FLOAT k0 = 1.291551074, k1 = 0.349064173, r1 = 0.083275880; static const FLOAT KSSPBIG = 1.291551074 - 0.349064173; FLOAT aux1, aux2; if(rs > big) *kssp0 = KSSPBIG; else{ aux1 = POW(rs, 4.0/5.0); aux2 = EXP(-r1*aux1); *kssp0 = k0 - k1*(1.0 - aux2); } if(order < 1) return; if(rs > big) *dkssp0 = 0.0; else *dkssp0 = -4.0*r1*k1/5.0 * aux1/rs * aux2; } void func_fssp(FLOAT rs, FLOAT gr, int order, FLOAT *fssp, FLOAT *dfsspdrs, FLOAT *dfsspdgr) { /* calculate fssp(rs, gr) Eq. (45) */ static const FLOAT A1=1.622118767, A2=0.489958076, A3=1.379021941; FLOAT aux1, aux2, aux3; aux1 = A2*A2*gr*gr; if(aux1 > big) *fssp = 0.0; else{ aux2 = EXP(-aux1); aux3 = SQRT(1.0 + A3*gr/rs); *fssp = (1.0 + A1*gr + aux1)*aux2/aux3; } if(order < 1) return; if(aux1 > big) *dfsspdrs = *dfsspdgr = 0.0; else{ *dfsspdrs = (*fssp)*A3*gr/(2.0*rs*(rs + A3*gr)); *dfsspdgr = aux2/aux3*(-(2.0*A2*A2*gr + A3/(2.0*rs*aux3*aux3))*(1.0 + A1*gr + aux1) + (A1 + 2.0*A2*A2*gr)); } } void func_factor(FLOAT rs, int order, FLOAT *fa, FLOAT *dfa) { /* factor: see Eq. (34) */ static const FLOAT fa_a1 = 0.939016, fa_a2 = 1.733170; FLOAT fa_den, fa_arg, dfa_den, dfa_arg; fa_den = fa_a1*SQRT(rs) + fa_a2*rs; fa_arg = rs/fa_den; *fa = EXP(-fa_arg*fa_arg); if(order < 1) return; dfa_den = fa_a1/(2.0*SQRT(rs)) + fa_a2; dfa_arg = (1.0 - rs*dfa_den/fa_den)/fa_den; *dfa = -2.0*fa_arg*dfa_arg*(*fa); } void func_kss0(FLOAT rs, int order, FLOAT *kss0, FLOAT *dkss0) { /* calculate kss0(rs) Eq. (40) */ static const FLOAT k0 = 1.200801774, k1 = 0.859614445, k2 = -0.812904345, r1 = 1.089338848, r2 = 0.655638823; static const FLOAT KSS0BIG = 1.200801774 + 0.859614445 - 0.812904345; FLOAT aux1, aux2, aux3; if(rs > big){ *kss0 = KSS0BIG; }else{ aux1 = POW(rs, 2.0/5.0); aux2 = EXP(-r1*SQRT(rs)); aux3 = EXP(-r2*aux1); *kss0 = k0 + k1*(1.0 - aux2) + k2*(1.0 - aux3); } if(order < 1) return; if(rs > big) *dkss0 = 0.0; else *dkss0 = k1*r1/(2.0*SQRT(rs))*aux2 + 2.0*k2*r2*aux1*aux3/(5.0*rs); } void func_fss(FLOAT rs, FLOAT gr, int order, FLOAT *fss, FLOAT *dfssdrs, FLOAT *dfssdgr) { static const FLOAT A4 = 4.946281353, A5 = 3.600612059; FLOAT aux1, aux2, aux3; aux1 = A4*A4*gr*gr; if(aux1 > big) *fss = 0.0; else{ aux2 = EXP(-aux1); aux3 = SQRT(1.0 + A5*gr/rs); *fss = (1.0 + aux1)*aux2/aux3; } if(order < 1) return; if(aux1 > big) *dfssdrs = *dfssdgr = 0.0; else{ *dfssdrs = (*fss)*A5*gr/(2.0*rs*(rs + A5*gr)); *dfssdgr = aux2/aux3*(-(2.0*A4*A4*gr + A5/(2.0*rs*aux3*aux3))*(1.0 + aux1) + 2.0*A4*A4*gr); } } void func_eab(FLOAT mu, int order, FLOAT *eab, FLOAT *deabdmu) { FLOAT mu12, eei, eei1, ff_n, ff_d, ff, deeidmu, deei1dmu, dffdmu; mu12 = SQRT(mu); eei = expint_Ei_scaled(-mu); eei1 = mu*eei + 1.0; /* calculate approximate normalization, Eq. (15) */ ff_n = 3.0 + 2.0*(mu12 + mu); ff_d = 3.0 + 6.0*(mu12 + mu); ff = ff_n/ff_d; /* eba : Correlation energy density, Eq. (19) */ *eab = C0*(eei + 2.0*ff*eei1); if(order < 1) return; deeidmu = eei + 1.0/mu; deei1dmu = eei*(1.0 + mu) + 1.0; dffdmu = (1.0 + 2.0*mu12)/(2.0*mu12*ff_d) * (2.0 - 6.0*ff_n/ff_d); *deabdmu = C0*(deeidmu + 2.0*(dffdmu*eei1 + ff*deei1dmu)); } static void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { /* numerical curoff for mu_aa, mu_ab, mu_ba, mu_bb, see Eqs.(13) and (33) */ static const FLOAT CUTOFF = 1.0e7; static const FLOAT sign[2] = {1.0, -1.0}; int ispin; FLOAT rsa, ga2, opz, opz13; FLOAT kssp0, fssp, den_ba, mu_ba, e_ba; FLOAT kss0, fss, den_aa, mu_aa, e_aa, fa; FLOAT drsadrs, drsadzeta, dga2dxs; FLOAT dkssp0, dfsspdrsa, dfsspdga2, dden_badrsa, dden_badga2, dmu_badrsa, dmu_badga2, de_badmu_ba; FLOAT dkss0, dfssdrsa, dfssdga2, dden_aadrsa, dden_aadga2, dmu_aadrsa, dmu_aadga2, de_aadmu_aa, dfa; r->f = 0.0; if(r->order >= 1) r->dfdrs = r->dfdz = r->dfdxs[0] = r->dfdxs[1] = 0.0; for(ispin=0; ispin<2; ispin++){ opz = 1.0 + sign[ispin]*r->zeta; opz13 = CBRT(opz); /* rs_alpha */ rsa = r->rs*M_CBRT2/opz13; /* | grad rs_alpha |^2 */ ga2 = C3*C3 * r->xs[ispin]*r->xs[ispin]; /* mu(beta,alpha), Eq.(13) */ /* calculate kssp0(rsa) Eq. (39) */ func_kssp0(rsa, r->order, &kssp0, &dkssp0); /* calculate fssp(rsa, ga2) Eq. (45) */ func_fssp(rsa, ga2, r->order, &fssp, &dfsspdrsa, &dfsspdga2); /* calculate denominator */ den_ba = kssp0*kssp0*fssp*fssp; if(C1*rsa <= den_ba*CUTOFF){ mu_ba = C1*rsa/den_ba; func_eab(mu_ba, r->order, &e_ba, &de_badmu_ba); r->f += e_ba*(1.0 - sign[ispin]*r->zeta)/2.0; } /* mu(alpha,alpha), Eq. (33) */ /* factor: see Eq. (34) */ func_factor(rsa, r->order, &fa, &dfa); /* calculate kss0(rsa) Eq. (40) */ func_kss0(rsa, r->order, &kss0, &dkss0); /* calculate fss(rsa, ga2) Eq. (45) */ func_fss(rsa, ga2, r->order, &fss, &dfssdrsa, &dfssdga2); /* calculate denominator */ den_aa = kss0*kss0*fss*fss; if(C1*rsa <= den_aa*CUTOFF){ mu_aa = C1*rsa/den_aa; func_eab(mu_aa, r->order, &e_aa, &de_aadmu_aa); r->f += e_aa*fa*(1.0 + sign[ispin]*r->zeta)/2.0; } if(r->order < 1) continue; drsadrs = M_CBRT2/opz13; drsadzeta = -r->rs*M_CBRT2*sign[ispin]/(3.0*opz*opz13); dga2dxs = 2.0*C3*C3 * r->xs[ispin]; /* mu(beta,alpha), Eq.(13) */ /* calculate denominator */ dden_badrsa = 2.0*kssp0*fssp*(fssp*dkssp0 + dfsspdrsa*kssp0); dden_badga2 = 2.0*kssp0*kssp0*fssp*dfsspdga2; if(C1*rsa <= den_ba*CUTOFF){ dmu_badrsa = C1/den_ba *(1.0 - rsa*dden_badrsa/den_ba); dmu_badga2 = -mu_ba*dden_badga2/den_ba; r->dfdrs += de_badmu_ba*dmu_badrsa*drsadrs*(1.0 - sign[ispin]*r->zeta)/2.0; r->dfdz += (de_badmu_ba*dmu_badrsa*drsadzeta*(1.0 - sign[ispin]*r->zeta) - e_ba*sign[ispin])/2.0; r->dfdxs[ispin] += de_badmu_ba*dmu_badga2*dga2dxs*(1.0 - sign[ispin]*r->zeta)/2.0; } /* mu(alpha,alpha), Eq. (33) */ /* calculate denominator */ dden_aadrsa = 2.0*kss0*fss*(fss*dkss0 + dfssdrsa*kss0); dden_aadga2 = 2.0*kss0*kss0*fss*dfssdga2; if(C1*rsa <= den_aa*CUTOFF){ dmu_aadrsa = C1/den_aa *(1.0 - rsa*dden_aadrsa/den_aa); dmu_aadga2 = -mu_aa*dden_aadga2/den_aa; r->dfdrs += (de_aadmu_aa*dmu_aadrsa*fa + e_aa*dfa)* drsadrs*(1.0 + sign[ispin]*r->zeta)/2.0; r->dfdz += (de_aadmu_aa*dmu_aadrsa*fa + e_aa*dfa)*drsadzeta*(1.0 + sign[ispin]*r->zeta)/2.0 + e_aa*fa*sign[ispin]/2.0; r->dfdxs[ispin] += de_aadmu_aa*dmu_aadga2*dga2dxs*fa*(1.0 + sign[ispin]*r->zeta)/2.0; } } /* for ispin */ } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_ft97) = { XC_GGA_C_FT97, XC_CORRELATION, "Filatov & Thiel correlation", XC_FAMILY_GGA, "M Filatov & W Thiel, Int. J. Quant. Chem. 62, 603-616 (1997)\n" "M Filatov & W Thiel, Mol Phys 91, 847 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_c }; libxc-2.0.2/src/gga_k_ol2.c0000644000100100017530000000520712167202377012317 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_K_OL2 513 /* Ou-Yang and Levy v.2 */ #define XC_GGA_X_OL2 183 /* Exchange form based on Ou-Yang and Levy v.2 */ static void gga_k_ol2_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_K_OL2: p->func = 0; break; case XC_GGA_X_OL2: p->func = 1; break; } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT aa[2] = { 1.0, M_CBRT2*0.07064/X_FACTOR_C}; static const FLOAT bb[2] = { 1.0/K_FACTOR_C, M_CBRT2*0.07064/X_FACTOR_C}; static const FLOAT cc[2] = {0.00887/K_FACTOR_C, M_CBRT2*M_CBRT2*0.07064*34.0135/X_FACTOR_C}; FLOAT denom; denom = M_CBRT2 + 4.0*x; *f = aa[p->func] + bb[p->func]*x*x/72.0 + cc[p->func]*x/denom; if(order < 1) return; *dfdx = 2.0*bb[p->func]*x/72.0 + cc[p->func]*M_CBRT2/(denom*denom); if(order < 2) return; *d2fdx2 = 2.0*bb[p->func]/72.0 - 8.0*cc[p->func]*M_CBRT2/(denom*denom*denom); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_ol2) = { XC_GGA_X_OL2, XC_EXCHANGE, "Exchange form based on Ou-Yang and Levy v.2", XC_FAMILY_GGA, "P Fuentealba and O Reyes, Chem. Phys. Lett. 232, 31-34 (1995)\n" "H Ou-Yang, M Levy, Int. J. of Quant. Chem. 40, 379-388 (1991)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_ol2_init, NULL, NULL, work_gga_x }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_ol2) = { XC_GGA_K_OL2, XC_KINETIC, "Ou-Yang and Levy v.2", XC_FAMILY_GGA, "H Ou-Yang, M Levy, Int. J. of Quant. Chem. 40, 379-388 (1991)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_ol2_init, NULL, NULL, work_gga_k }; libxc-2.0.2/src/gga_c_wi.c0000644000100100017530000000702412167202377012231 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_WI0 153 /* Wilson & Ivanov initial version */ #define XC_GGA_C_WI 148 /* Wilson & Ivanov */ static void gga_c_wi_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_C_WI0: p->func = 0; break; case XC_GGA_C_WI: p->func = 1; break; default: fprintf(stderr, "Internal error in gga_c_wi\n"); exit(1); } } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static struct { FLOAT a, b, c, d, k; } *par, wi_par[2] = {{-0.44, 0.0032407, 7.8, 0.0073, 0.000311}, {-0.00652, 0.0007, 0.21, 0.002, 0.001}}; FLOAT xt0, xt2, xt52, xt72, cnst_rs, num, den; par = &(wi_par[p->func]); cnst_rs = CBRT(4.0*M_PI/3.0); xt2 = r->xt*r->xt; xt0 = sqrt(r->xt); xt52 = xt2*xt0; xt72 = r->xt*xt52; num = par->a + par->b*xt2*exp(-par->k*xt2); den = par->c + r->rs*(1.0 + par->d*cnst_rs*xt72); r->f = num/den; if(r->order < 1) return; r->dfdrs = -(1.0 + par->d*cnst_rs*xt72)*r->f/den; r->dfdz = 0.0; r->dfdxt = (-7.0/2.0*par->d*cnst_rs*r->rs*xt52*r->f + 2.0*par->b*r->xt*(1.0 - par->k*xt2)*exp(-par->k*xt2))/den; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; r->d2fdrs2 = -2.0*(1.0 + par->d*cnst_rs*xt72)*r->dfdrs/den; r->d2fdrsz = 0.0; r->d2fdrsxt = -7.0*par->d*cnst_rs*r->rs*xt52*r->dfdrs/den - 7.0/2.0*par->d*cnst_rs*xt52*r->f/den - 2.0*par->b*r->xt*exp(-par->k*xt2)*(1.0 - par->k*xt2)*(1.0 + par->d*cnst_rs*xt72)/(den*den); r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = 0.0; r->d2fdzxt = 0.0; r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = (49.0/2.0*par->d*cnst_rs*r->rs*xt2*xt2/den - 35.0/4.0*xt0)*r->f*par->d*cnst_rs*r->rs*r->xt/den + (-7.0*par->d*cnst_rs*r->rs*xt72*(1.0 - par->k*xt2)/den + 1.0 - 5.0*par->k*xt2 + 2.0*par->k*par->k*xt2*xt2)*2.0*par->b*exp(-par->k*xt2)/den; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_wi0) = { XC_GGA_C_WI0, XC_CORRELATION, "Wilson & Ivanov initial version", XC_FAMILY_GGA, "LC Wilson & S Ivanov, Int. J. Quantum Chem. 69, 523-532 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_wi_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_c_wi) = { XC_GGA_C_WI, XC_CORRELATION, "Wilson & Ivanov", XC_FAMILY_GGA, "LC Wilson & S Ivanov, Int. J. Quantum Chem. 69, 523-532 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_wi_init, NULL, NULL, work_gga_c }; libxc-2.0.2/src/work_gga_c.c0000644000100100017530000002033012167202400012552 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" static void work_gga_c(const XC(func_type) *p, int np, const FLOAT *rho, const FLOAT *sigma, FLOAT *zk, FLOAT *vrho, FLOAT *vsigma, FLOAT *v2rho2, FLOAT *v2rhosigma, FLOAT *v2sigma2) { XC(gga_work_c_t) r; FLOAT min_grad2 = p->info->min_grad*p->info->min_grad; int ip; r.order = -1; if(zk != NULL) r.order = 0; if(vrho != NULL) r.order = 1; if(v2rho2 != NULL) r.order = 2; if(r.order < 0) return; for(ip = 0; ip < np; ip++){ FLOAT drs, dxt; FLOAT d2rs, d2xt; FLOAT ndzdn[2], dxsdn[2]; FLOAT dxtds, d2xtds2, d2xtdns, dxsds[2], d2xsdn2[2], d2xsds2[2], d2xsdns[2]; XC(rho2dzeta)(p->nspin, rho, &(r.dens), &(r.zeta)); if(r.dens < p->info->min_dens) goto end_ip_loop; r.rs = RS(r.dens); if(p->nspin == XC_UNPOLARIZED){ r.ds[0] = r.dens/2.0; r.ds[1] = r.ds[0]; r.sigmat = max(min_grad2, sigma[0]); r.xt = SQRT(r.sigmat)/ POW(r.dens, 4.0/3.0); r.sigmas[0] = r.sigmat/4.0; r.sigmas[1] = r.sigmas[0]; r.sigmas[2] = r.sigmas[0]; r.xs[0] = CBRT(2.0)*r.xt; r.xs[1] = r.xs[0]; }else{ r.ds[0] = max(p->info->min_dens, rho[0]); r.ds[1] = max(p->info->min_dens, rho[1]); r.sigmat = max(min_grad2, sigma[0] + 2.0*sigma[1] + sigma[2]); r.xt = SQRT(r.sigmat)/ POW(r.dens, 4.0/3.0); r.sigmas[0] = max(min_grad2, sigma[0]); r.sigmas[1] = max(min_grad2, sigma[1]); r.sigmas[2] = max(min_grad2, sigma[2]); r.xs[0] = SQRT(r.sigmas[0])/POW(r.ds[0], 4.0/3.0); r.xs[1] = SQRT(r.sigmas[2])/POW(r.ds[1], 4.0/3.0); } func(p, &r); if(zk != NULL && (p->info->flags & XC_FLAGS_HAVE_EXC)) *zk = r.f; if(r.order < 1) goto end_ip_loop; /* setup auxiliary variables */ drs = -r.rs/(3.0*r.dens); dxt = -4.0*r.xt/(3.0*r.dens); dxtds = r.xt/(2.0*r.sigmat); if(p->nspin == XC_POLARIZED){ ndzdn[1] = -(r.zeta + 1.0); ndzdn[0] = -(r.zeta - 1.0); dxsdn[1] = -4.0/3.0*r.xs[1]/r.ds[1]; dxsdn[0] = -4.0/3.0*r.xs[0]/r.ds[0]; dxsds[1] = r.xs[1]/(2.0*r.sigmas[2]); dxsds[0] = r.xs[0]/(2.0*r.sigmas[0]); }else{ dxsdn[0] = M_CBRT2*dxt; dxsds[0] = M_CBRT2*dxtds; } if(vrho != NULL && (p->info->flags & XC_FLAGS_HAVE_VXC)){ vrho[0] = r.f + r.dens*(r.dfdrs*drs + r.dfdxt*dxt); vsigma[0] = r.dens*r.dfdxt*dxtds; if(p->nspin == XC_POLARIZED){ vrho[1] = vrho[0] + r.dfdz*ndzdn[1] + r.dens*r.dfdxs[1]*dxsdn[1]; vrho[0] = vrho[0] + r.dfdz*ndzdn[0] + r.dens*r.dfdxs[0]*dxsdn[0];; vsigma[2] = vsigma[0] + r.dens*r.dfdxs[1]*dxsds[1]; vsigma[1] = 2.0*vsigma[0]; vsigma[0] = vsigma[0] + r.dens*r.dfdxs[0]*dxsds[0]; }else{ vrho[0] += 2.0*r.dens*r.dfdxs[0]*dxsdn[0]; /* factor of 2 comes from sum over sigma */ vsigma[0] += 2.0*r.dens*r.dfdxs[0]*dxsds[0]; } } if(r.order < 2) goto end_ip_loop; /* setup auxiliary variables */ d2rs = -4.0*drs/(3.0*r.dens); d2xt = -7.0*dxt/(3.0*r.dens); d2xtds2 = -dxtds/(2.0*r.sigmat); d2xtdns = dxt/(2.0*r.sigmat); if(p->nspin == XC_POLARIZED){ d2xsdn2[0] = -7.0*dxsdn[0]/(3.0*r.ds[0]); d2xsdn2[1] = -7.0*dxsdn[1]/(3.0*r.ds[1]); d2xsdns[0] = -4.0/3.0*dxsds[0]/r.ds[0]; d2xsdns[1] = -4.0/3.0*dxsds[1]/r.ds[1]; d2xsds2[0] = -dxsds[0]/(2.0*r.sigmas[0]); d2xsds2[1] = -dxsds[1]/(2.0*r.sigmas[2]); }else{ d2xsdn2[0] = M_CBRT2*d2xt; d2xsdns[0] = M_CBRT2*d2xtdns; d2xsds2[0] = M_CBRT2*d2xtds2; } if(v2rho2 != NULL && (p->info->flags & XC_FLAGS_HAVE_FXC)){ v2rho2[0] = 2.0*r.dfdrs*drs + 2.0*r.dfdxt*dxt + r.dens*(r.d2fdrs2*drs*drs + r.d2fdxt2*dxt*dxt + r.dfdrs*d2rs + r.dfdxt*d2xt + 2.0*r.d2fdrsxt*drs*dxt); v2sigma2[0] = r.dens*(r.d2fdxt2*dxtds*dxtds + r.dfdxt*d2xtds2); v2rhosigma[0] = r.dfdxt*dxtds + r.dens*(r.d2fdrsxt*drs*dxtds + r.d2fdxt2*dxt*dxtds + r.dfdxt*d2xtdns); if(p->nspin == XC_POLARIZED){ int is; for(is=2; is>=0; is--){ int s1 = (is > 1) ? 1 : 0; /* {0, 0, 1}[is] */ int s2 = (is > 0) ? 1 : 0; /* {0, 1, 1}[is] */ v2rho2[is] = v2rho2[0]; v2rho2[is] += r.dfdxs[s1]*dxsdn[s1] + ndzdn[s1]*(r.d2fdrsz*drs + r.d2fdzxt*dxt + r.d2fdzxs[s2]*dxsdn[s2]) + r.dens*(r.d2fdrsxs[s1]*drs*dxsdn[s1] + r.d2fdxtxs[s1]*dxt*dxsdn[s1]); v2rho2[is] += r.dfdxs[s2]*dxsdn[s2] + ndzdn[s2]*(r.d2fdrsz*drs + r.d2fdzxt*dxt + r.d2fdzxs[s1]*dxsdn[s1]) + r.dens*(r.d2fdrsxs[s2]*drs*dxsdn[s2] + r.d2fdxtxs[s2]*dxt*dxsdn[s2]); v2rho2[is] += r.d2fdz2*ndzdn[s1]*ndzdn[s2]/r.dens + r.dens*r.d2fdxs2[is]*dxsdn[s1]*dxsdn[s2]; if(is != 1) v2rho2[is] += r.dens*r.dfdxs[s1]*d2xsdn2[s1]; } /* v2sigma */ v2sigma2[5] = v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[1]*dxtds*dxsds[1] + r.d2fdxs2[2]*dxsds[1]*dxsds[1] + r.dfdxs[1]*d2xsds2[1]); v2sigma2[4] = 2.0*v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[1]*dxtds*dxsds[1]); v2sigma2[3] = 4.0*v2sigma2[0]; v2sigma2[2] = v2sigma2[0] + r.dens* ( dxtds*(r.d2fdxtxs[0]*dxsds[0] + r.d2fdxtxs[1]*dxsds[1]) + r.d2fdxs2[1]*dxsds[0]*dxsds[1]); v2sigma2[1] = 2.0*v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[0]*dxtds*dxsds[0]); v2sigma2[0] = v2sigma2[0] + r.dens* (2.0*r.d2fdxtxs[0]*dxtds*dxsds[0] + r.d2fdxs2[0]*dxsds[0]*dxsds[0] + r.dfdxs[0]*d2xsds2[0]); /* v2rhosigma */ v2rhosigma[5] = v2rhosigma[0] + r.dfdxs[1]*dxsds[1] + ndzdn[1]*(r.d2fdzxt*dxtds + r.d2fdzxs[1]*dxsds[1]) + r.dens*(r.d2fdrsxs[1]*drs*dxsds[1] + r.d2fdxtxs[1]*(dxsdn[1]*dxtds + dxt*dxsds[1]) + r.d2fdxs2[2]*dxsdn[1]*dxsds[1] + r.dfdxs[1]*d2xsdns[1]); v2rhosigma[4] = 2.0*v2rhosigma[0] + 2.0*ndzdn[1]*r.d2fdzxt*dxtds + 2.0*r.dens*r.d2fdxtxs[1]*dxsdn[1]*dxtds; v2rhosigma[3] = v2rhosigma[0] + r.dfdxs[0]*dxsds[0] + ndzdn[1]*(r.d2fdzxt*dxtds + r.d2fdzxs[0]*dxsds[0]) + r.dens*(r.d2fdrsxs[0]*drs*dxsds[0] + r.d2fdxtxs[1]*(dxsdn[1]*dxtds + dxt*dxsds[0]) + r.d2fdxs2[1]*dxsdn[1]*dxsds[0]); v2rhosigma[2] = v2rhosigma[0] + r.dfdxs[1]*dxsds[1] + ndzdn[0]*(r.d2fdzxt*dxtds + r.d2fdzxs[1]*dxsds[1]) + r.dens*(r.d2fdrsxs[1]*drs*dxsds[1] + r.d2fdxtxs[0]*(dxsdn[0]*dxtds + dxt*dxsds[1]) + r.d2fdxs2[1]*dxsdn[0]*dxsds[1]); v2rhosigma[1] = 2.0*v2rhosigma[0] + 2.0*ndzdn[0]*r.d2fdzxt*dxtds + 2.0*r.dens*r.d2fdxtxs[0]*dxsdn[0]*dxtds; v2rhosigma[0] = v2rhosigma[0] + r.dfdxs[0]*dxsds[0] + ndzdn[0]*(r.d2fdzxt*dxtds + r.d2fdzxs[0]*dxsds[0]) + r.dens*(r.d2fdrsxs[0]*drs*dxsds[0] + r.d2fdxtxs[0]*(dxsdn[0]*dxtds + dxt*dxsds[0]) + r.d2fdxs2[0]*dxsdn[0]*dxsds[0] + r.dfdxs[0]*d2xsdns[0]); }else{ v2rho2[0] += 2.0*dxsdn[0]* (2.0*r.dfdxs[0] + r.dens*(2.0*r.d2fdrsxs[0]*drs + 2.0*r.d2fdxtxs[0]*dxt + (r.d2fdxs2[0] + r.d2fdxs2[1])*dxsdn[0])) + 2.0*r.dens*r.dfdxs[0]*d2xsdn2[0]; v2sigma2[0] += 2.0*r.dens*((r.d2fdxs2[0] + r.d2fdxs2[1])*dxsds[0]*dxsds[0] + r.dfdxs[0]*d2xsds2[0] + 2.0*r.d2fdxtxs[0]*dxtds*dxsds[0]); v2rhosigma[0] += 2.0*r.dens*r.d2fdxtxs[0]*(dxsdn[0]*dxtds + dxt*dxsds[0]) + 2.0*(r.dfdxs[0] + r.dens*(r.d2fdrsxs[0]*drs + (r.d2fdxs2[0] + r.d2fdxs2[1])*dxsdn[0]))*dxsds[0] + 2.0*r.dens*r.dfdxs[0]*d2xsdns[0]; } } end_ip_loop: /* increment pointers */ rho += p->n_rho; sigma += p->n_sigma; if(zk != NULL) zk += p->n_zk; if(vrho != NULL){ vrho += p->n_vrho; vsigma += p->n_vsigma; } if(v2rho2 != NULL){ v2rho2 += p->n_v2rho2; v2rhosigma += p->n_v2rhosigma; v2sigma2 += p->n_v2sigma2; } } } libxc-2.0.2/src/gga_c_lyp.c0000644000100100017530000002050112167202377012411 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_LYP 131 /* Lee, Yang & Parr */ typedef struct{ FLOAT A, B, c, d; } gga_c_lyp_params; void XC(gga_c_lyp_init)(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_c_lyp_params)); /* values of constants in standard LYP functional */ XC(gga_c_lyp_set_params)(p, 0.04918, 0.132, 0.2533, 0.349); } void XC(gga_c_lyp_set_params)(XC(func_type) *p, FLOAT A, FLOAT B, FLOAT c, FLOAT d) { gga_c_lyp_params *params; assert(p != NULL && p->params != NULL); params = (gga_c_lyp_params *) (p->params); params->A = A; params->B = B; params->c = c; params->d = d; } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { gga_c_lyp_params *params; FLOAT AA, BB, cc, dd, Cf; /* sortcuts for parameters */ FLOAT cnst_rs, xt2, opz, omz, opz23, omz23, opz53, omz53, opz83, omz83, zeta2, opdrs; FLOAT omega, delta, domega, ddelta, d2omega, d2delta; FLOAT aux4, aux5, aux6, xs02, xs12; FLOAT t1, t2, t3, t4, t5, t6; FLOAT dt1drs, dt2drs, dt4drs, dt5drs; FLOAT dt1dz, dt2dz, dt3dz, dt4dz, dt5dz, dt6dz; FLOAT d2t1drs2, d2t2drs2, d2t4drs2, d2t5drs2; FLOAT d2t1drsz, d2t2drsz, d2t4drsz, d2t5drsz; FLOAT d2t1dz2, d2t2dz2, d2t3dz2, d2t4dz2, d2t5dz2, d2t6dz2; assert(p->params != NULL); params = (gga_c_lyp_params *)(p->params); cnst_rs = CBRT(4.0*M_PI/3.0); Cf = 3.0*POW(3.0*M_PI*M_PI, 2.0/3.0)/10.0; xt2 = r->xt*r->xt; xs02 = r->xs[0]*r->xs[0]; xs12 = r->xs[1]*r->xs[1]; AA = params->A; BB = params->B; cc = params->c*cnst_rs; dd = params->d*cnst_rs; zeta2 = r->zeta*r->zeta; opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz23 = POW(opz, 2.0/3.0); omz23 = POW(omz, 2.0/3.0); opz53 = opz*opz23; omz53 = omz*omz23; opz83 = opz*opz53; omz83 = omz*omz53; opdrs = 1.0/(1.0 + dd*r->rs); omega = BB*exp(-cc*r->rs)*opdrs; delta = (cc + dd*opdrs)*r->rs; aux6 = 1.0/POW(2.0, 8.0/3.0); aux4 = aux6/4.0; aux5 = aux4/(9.0*2.0); t1 = -(1.0 - zeta2)/(1.0 + dd*r->rs); t2 = -xt2*((1.0 - zeta2)*(47.0 - 7.0*delta)/(4.0*18.0) - 2.0/3.0); t3 = -Cf/2.0*(1.0 - zeta2)*(opz83 + omz83); t4 = aux4*(1.0 - zeta2)*(5.0/2.0 - delta/18.0)*(xs02*opz83 + xs12*omz83); t5 = aux5*(1.0 - zeta2)*(delta - 11.0)*(xs02*opz*opz83 + xs12*omz*omz83); t6 = -aux6*(2.0/3.0*(xs02*opz83 + xs12*omz83) - opz*opz*xs12*omz83/4.0 - omz*omz*xs02*opz83/4.0); r->f = AA*(t1 + omega*(t2 + t3 + t4 + t5 + t6)); if(r->order < 1) return; domega = -omega*(cc + dd*opdrs); ddelta = cc + dd*opdrs*opdrs; dt1drs = -dd*t1/(1.0 + dd*r->rs); dt2drs = xt2 *(1.0 - zeta2)*ddelta*7.0/(4.0*18.0); dt4drs = -aux4*(1.0 - zeta2)*ddelta/18.0*(xs02*opz83 + xs12*omz83); dt5drs = aux5*(1.0 - zeta2)*ddelta*(xs02*opz*opz83 + xs12*omz*omz83); r->dfdrs = AA*(dt1drs + domega*(t2 + t3 + t4 + t5 + t6) + omega*(dt2drs + dt4drs + dt5drs)); dt1dz = 2.0*r->zeta/(1.0 + dd*r->rs); dt2dz = xt2*2.0*r->zeta*(47.0 - 7.0*delta)/(4.0*18.0); dt3dz = -Cf/2.0*(-2.0*r->zeta*(opz83 + omz83) + (1.0 - zeta2)*8.0/3.0*(opz53 - omz53)); dt4dz = aux4*(5.0/2.0 - delta/18.0)* (-2.0*r->zeta*(xs02*opz83 + xs12*omz83) + (1.0 - zeta2)*8.0/3.0*(xs02*opz53 - xs12*omz53)); dt5dz = aux5*(delta - 11.0)* (-2.0*r->zeta*(xs02*opz*opz83 + xs12*omz*omz83) + (1.0 - zeta2)*11/3.0*(xs02*opz83 - xs12*omz83)); dt6dz = -aux6*(16.0/9.0*(xs02*opz53 - xs12*omz53) - 1.0/2.0*(opz*xs12*omz83 - omz*xs02*opz83) + 2.0/3.0*(opz*opz*xs12*omz53 - omz*omz*xs02*opz53)); r->dfdz = AA*(dt1dz + omega*(dt2dz + dt3dz + dt4dz + dt5dz + dt6dz)); r->dfdxt = -2.0*AA*omega*r->xt*((1.0 - zeta2)*(47.0 - 7.0*delta)/(4.0*18.0) - 2.0/3.0); r->dfdxs[0] = AA*omega*2.0*r->xs[0]* (aux4*(1.0 - zeta2)*(5.0/2.0 - delta/18.0)*opz83 + aux5*(1.0 - zeta2)*(delta - 11.0)*opz*opz83 - aux6*(2.0/3.0*opz83 - omz*omz*opz83/4.0) ); r->dfdxs[1] = AA*omega*2.0*r->xs[1]* (aux4*(1.0 - zeta2)*(5.0/2.0 - delta/18.0)*omz83 + aux5*(1.0 - zeta2)*(delta - 11.0)*omz*omz83 - aux6*(2.0/3.0*omz83 - opz*opz*omz83/4.0) ); if(r->order < 2) return; d2omega = -domega*(cc + dd*opdrs) + dd*dd*omega*opdrs*opdrs; d2delta = -2.0*dd*dd*opdrs*opdrs*opdrs; d2t1drs2 = -2.0*dd*dt1drs/(1.0 + dd*r->rs); d2t2drs2 = xt2 *(1.0 - zeta2)*d2delta*7.0/(4.0*18.0); d2t4drs2 = -aux4*(1.0 - zeta2)*d2delta/18.0*(xs02*opz83 + xs12*omz83); d2t5drs2 = aux5*(1.0 - zeta2)*d2delta*(xs02*opz*opz83 + xs12*omz*omz83); r->d2fdrs2 = AA*(d2t1drs2 + d2omega*(t2 + t3 + t4 + t5 + t6) + 2.0*domega*(dt2drs + dt4drs + dt5drs) + omega*(d2t2drs2 + d2t4drs2 + d2t5drs2)); d2t1drsz = -dd*dt1dz/(1.0 + dd*r->rs); d2t2drsz = -xt2*2.0*r->zeta*7.0*ddelta/(4.0*18.0); d2t4drsz = -aux4*ddelta/18.0* (-2.0*r->zeta*(xs02*opz83 + xs12*omz83) + (1.0 - zeta2)*8.0/3.0*(xs02*opz53 - xs12*omz53)); d2t5drsz = aux5*ddelta* (-2.0*r->zeta*(xs02*opz*opz83 + xs12*omz*omz83) + (1.0 - zeta2)*11/3.0*(xs02*opz83 - xs12*omz83)); r->d2fdrsz = AA*(d2t1drsz + domega*(dt2dz + dt3dz + dt4dz + dt5dz + dt6dz) + omega*(d2t2drsz + d2t4drsz + d2t5drsz)); r->d2fdrsxt = -2.0*AA*r->xt*(domega*((1.0 - zeta2)*(47.0 - 7.0*delta)/(4.0*18.0) - 2.0/3.0) - omega*(1.0 - zeta2)*7.0*ddelta/(4.0*18.0)); r->d2fdrsxs[0] = r->dfdxs[0]*domega/omega + AA*omega*2.0*r->xs[0]*ddelta* (-aux4*(1.0 - zeta2)/18.0*opz83 + aux5*(1.0 - zeta2)*opz*opz83); r->d2fdrsxs[1] = r->dfdxs[1]*domega/omega + AA*omega*2.0*r->xs[1]*ddelta* (-aux4*(1.0 - zeta2)/18.0*omz83 + aux5*(1.0 - zeta2)*omz*omz83); d2t1dz2 = 2.0/(1.0 + dd*r->rs); d2t2dz2 = xt2*2.0*(47.0 - 7.0*delta)/(4.0*18.0); d2t3dz2 = -Cf/2.0*(-2.0*(opz83 + omz83) - 4.0*r->zeta*8.0/3.0*(opz53 - omz53) + (1.0 - zeta2)*40.0/9.0*(opz23 + omz23)); d2t4dz2 = aux4*(5.0/2.0 - delta/18.0)* (-2.0*(xs02*opz83 + xs12*omz83) - 4.0*r->zeta*8.0/3.0*(xs02*opz53 - xs12*omz53) + (1.0 - zeta2)*40.0/9.0*(xs02*opz23 + xs12*omz23)); d2t5dz2 = aux5*(delta - 11.0)* (-2.0*(xs02*opz*opz83 + xs12*omz*omz83) - 4.0*r->zeta*11.0/3.0*(xs02*opz83 - xs12*omz83) + (1.0 - zeta2)*88.0/9.0*(xs02*opz53 + xs12*omz53)); d2t6dz2 = -aux6*(80.0/27.0*(xs02*opz23 + xs12*omz23) - 1.0/2.0*(xs12*omz83 + xs02*opz83) + 8.0/3.0*(opz*xs12*omz53 + omz*xs02*opz53) - 10.0/9.0*(opz*opz*xs12*omz23 + omz*omz*xs02*opz23)); r->d2fdz2 = AA*(d2t1dz2 + omega*(d2t2dz2 + d2t3dz2 + d2t4dz2 + d2t5dz2 + d2t6dz2)); r->d2fdzxt = 4.0*AA*omega*r->xt*r->zeta*(47.0 - 7.0*delta)/(4.0*18.0); r->d2fdzxs[0] = 2.0*AA*omega*r->xs[0]* (aux4*(5.0/2.0 - delta/18.0)*(-2.0*r->zeta*opz83 + (1.0 - zeta2)*8.0/3.0*opz53) + aux5*(delta - 11.0)*(-2.0*r->zeta*opz*opz83 + (1.0 - zeta2)*11.0/3.0*opz83) - aux6*(16.0/9.0*opz53 + 1.0/2.0*omz*opz83 - 2.0/3.0*omz*omz*opz53)); r->d2fdzxs[1] = 2.0*AA*omega*r->xs[1]* (aux4*(5.0/2.0 - delta/18.0)*(-2.0*r->zeta*omz83 - (1.0 - zeta2)*8.0/3.0*omz53) + aux5*(delta - 11.0)*(-2.0*r->zeta*omz*omz83 - (1.0 - zeta2)*11/3.0*omz83) + aux6*(16.0/9.0*omz53 + 1.0/2.0*opz*omz83 - 2.0/3.0*opz*opz*omz53)); r->d2fdxt2 = r->dfdxt/r->xt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = r->dfdxs[0]/r->xs[0]; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = r->dfdxs[1]/r->xs[1]; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_lyp) = { XC_GGA_C_LYP, XC_CORRELATION, "Lee, Yang & Parr", XC_FAMILY_GGA, "C Lee, W Yang and RG Parr, Phys. Rev. B 37, 785 (1988)\n" "B Miehlich, A Savin, H Stoll and H Preuss, Chem. Phys. Lett. 157, 200 (1989)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, XC(gga_c_lyp_init), NULL, NULL, work_gga_c }; libxc-2.0.2/src/gga_x_pbea.c0000644000100100017530000000347212167202400012534 00000000000000/* Copyright (C) 2008 Georg Madsen This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_PBEA 121 /* Madsen (PBE-like) */ /* PBEA: see PBE for more details */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT kappa = 0.8040; static const FLOAT mu = 0.00361218645365094697; /* hard-coded alpha*/ static const FLOAT alpha = 0.5; FLOAT f0, df0, d2f0; f0 = 1.0 + mu*x*x/(alpha*kappa); *f = 1.0 + kappa*(1.0 - POW(f0, -alpha)); if(order < 1) return; df0 = 2.0*mu*x/(alpha*kappa); *dfdx = alpha*kappa*df0*POW(f0, -(alpha + 1.0)); if(order < 2) return; d2f0 = 2.0*mu/(alpha*kappa); *d2fdx2 = alpha*kappa*POW(f0, -alpha - 1.0)* (d2f0 - (alpha + 1.0)*df0*df0/f0); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pbea) = { XC_GGA_X_PBEA, XC_EXCHANGE, "Madsen 07", XC_FAMILY_GGA, "G Madsen, Phys. Rev. B 75, 195108 (2007)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_2d_pbe.c0000644000100100017530000000431712167202377012774 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_2D_PBE 129 /* Perdew, Burke & Ernzerhof exchange in 2D */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { //FILE *fin; static const FLOAT kappa[1] = { 0.4604, /* original PBE */ }; FLOAT mu[1] = { 0.354546875, }; FLOAT ss, f0, df0, d2f0; int func; switch(p->info->number){ default: func = 0; /* original PBE */ } //fin = fopen("gga_x_2d_b88_params", "r"); //fscanf(fin, "%lf", &mu[0]); //fclose(fin); ss = X2S_2D*x; f0 = kappa[func] + mu[func]*ss*ss; *f = 1.0 + kappa[func]*(1.0 - kappa[func]/f0); if(order < 1) return; df0 = 2.0*ss*mu[func]; *dfdx = X2S_2D*kappa[func]*kappa[func]*df0/(f0*f0); if(order < 2) return; d2f0 = 2.0*mu[func]; *d2fdx2 = X2S_2D*X2S_2D*kappa[func]*kappa[func]/(f0*f0)*(d2f0 - 2.0*df0*df0/f0); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_pbe) = { XC_GGA_X_2D_PBE, XC_EXCHANGE, "Perdew, Burke & Ernzerhof in 2D", XC_FAMILY_GGA, "G Vilhena and MAL Marques, unpublished\n" "JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)\n" "JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_2d_b86_mgc.c0000644000100100017530000000404012167202377013444 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_2D_B86_MGC 124 /* Becke 86 MGC for 2D systems */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT beta=0.003317, gam=0.008323; FLOAT dd, ddp, f1, f2, df1, df2, d2f1, d2f2; dd = 1.0 + gam*x*x; f1 = beta/X_FACTOR_C*x*x; f2 = POW(dd, 3.0/4.0); *f = 1.0 + f1/f2; if(order < 1) return; /* nothing else to do */ df1 = beta/X_FACTOR_C*2.0*x; ddp = gam*2.0*3.0/4.0*f2/dd; df2 = ddp*x; *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; /* nothing else to do */ d2f1 = beta/X_FACTOR_C*2.0; d2f2 = ddp*(1.0 - 2.0/4.0*gam*x*x/dd); *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_b86_mgc) = { XC_GGA_X_2D_B86_MGC, XC_EXCHANGE, "Becke 86 with modified gradient correction for 2D", XC_FAMILY_GGA, "S Pittalis, E Rasanen, JG Vilhena, and MAL Marques, Phys. Rev. A 79, 012503 (2009)\n" "AD Becke, J. Chem. Phys 85, 7184 (1986)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_c_tca.c0000644000100100017530000001215512167202377012362 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_TCA 100 /* Tognetti, Cortona, Adamo */ #define XC_GGA_C_REVTCA 99 /* Tognetti, Cortona, Adamo (revised) */ static void gga_c_tca_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_RC04, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT sigma=1.43, alpha=2.30; const FLOAT xconv = X2S*M_CBRT2; FLOAT ss, ssalpha, aux, Bs, dBs, d2Bs; FLOAT zeta2, zeta4, aa, arg, dargdrs, dargdxt, sinc, dsinc, DD, dDDdz, dDDdrs, dDDdxt; FLOAT d2sinc, d2argdrs2, d2argdrsxt, d2DDdrs2, d2DDdrsz, d2DDdrsxt, d2DDdz2, d2DDdzxt, d2DDdxt2; XC(lda_work_t) pw; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_rc04_func)(p->func_aux[0], &pw); ss = xconv*r->xt; ssalpha = POW(ss, alpha); aux = 1.0 + sigma*ssalpha; Bs = 1.0/aux; if(p->info->number == XC_GGA_C_REVTCA){ zeta2 = r->zeta*r->zeta; zeta4 = zeta2*zeta2; aa = M_PI*CBRT(9.0*M_PI/4.0); arg = aa*ss/r->rs; sinc = (arg == 0.0) ? 1.0 : sin(arg)/arg; DD = 1.0 - zeta4*(1.0 - sinc*sinc); }else{ DD = 1.0; } r->f = pw.zk*Bs*DD; if(r->order < 1) return; dBs = -sigma*alpha*ssalpha * xconv/(ss*aux*aux); if(p->info->number == XC_GGA_C_REVTCA){ dsinc = (arg == 0.0) ? 0.0 : cos(arg)/arg - sin(arg)/(arg*arg); dargdrs = -arg/r->rs; dargdxt = aa*xconv/r->rs; dDDdrs = 2.0*zeta4*sinc*dsinc*dargdrs; dDDdxt = 2.0*zeta4*sinc*dsinc*dargdxt; dDDdz = -4.0*r->zeta*zeta2*(1.0 - sinc*sinc); }else{ dDDdrs = 0.0; dDDdz = 0.0; dDDdxt = 0.0; } r->dfdrs = Bs*(pw.dedrs*DD + pw.zk*dDDdrs); r->dfdz = Bs*(pw.dedz *DD + pw.zk*dDDdz); r->dfdxt = pw.zk*(dBs*DD + Bs*dDDdxt); r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2Bs = -dBs/(ss*aux) * xconv * (1.0 - alpha + sigma*(1.0 + alpha)*ssalpha); if(p->info->number == XC_GGA_C_REVTCA){ d2sinc = (arg == 0.0) ? -1.0/3.0 : -(2.0*arg*cos(arg) + (arg*arg - 2.0)*sin(arg))/(arg*arg*arg); d2argdrs2 = -2.0*dargdrs/r->rs; d2argdrsxt = -dargdxt/r->rs; d2DDdrs2 = 2.0*zeta4*((dsinc*dsinc + sinc*d2sinc)*dargdrs*dargdrs + sinc*dsinc*d2argdrs2); d2DDdrsz = 8.0*r->zeta*zeta2*sinc*dsinc*dargdrs; d2DDdrsxt = 2.0*zeta4*((dsinc*dsinc + sinc*d2sinc)*dargdrs*dargdxt + sinc*dsinc*d2argdrsxt); d2DDdz2 = -12.0*zeta2*(1.0 - sinc*sinc); d2DDdzxt = 8.0*r->zeta*zeta2*sinc*dsinc*dargdxt; d2DDdxt2 = 2.0*zeta4*((dsinc*dsinc + sinc*d2sinc)*dargdxt*dargdxt); }else{ d2DDdrs2 = 0.0; d2DDdrsz = 0.0; d2DDdrsxt = 0.0; d2DDdz2 = 0.0; d2DDdzxt = 0.0; d2DDdxt2 = 0.0; } r->d2fdrs2 = Bs*(pw.d2edrs2*DD + 2.0*pw.dedrs*dDDdrs + pw.zk*d2DDdrs2); r->d2fdrsz = Bs*(pw.d2edrsz*DD + pw.dedrs*dDDdz + pw.dedz*dDDdrs + pw.zk*d2DDdrsz); r->d2fdrsxt = pw.dedrs*(dBs*DD + Bs*dDDdxt) + pw.zk*(dBs*dDDdrs + Bs*d2DDdrsxt); r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = Bs*(pw.d2edz2*DD + 2.0*pw.dedz*dDDdz + pw.zk*d2DDdz2); r->d2fdzxt = pw.dedz*(dBs*DD + Bs*dDDdxt) + pw.zk*(dBs*dDDdz + Bs*d2DDdzxt); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = pw.zk*(d2Bs*DD + 2.0*dBs*dDDdxt + Bs*d2DDdxt2); r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_tca) = { XC_GGA_C_TCA, XC_CORRELATION, "Tognetti, Cortona, Adamo", XC_FAMILY_GGA, "V Tognetti, P Cortona, and C Adamo, J. Chem. Phys. 128, 034101 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_tca_init, NULL, NULL, work_gga_c }; const XC(func_info_type) XC(func_info_gga_c_revtca) = { XC_GGA_C_REVTCA, XC_CORRELATION, "Tognetti, Cortona, Adamo (revised)", XC_FAMILY_GGA, "V Tognetti, P Cortona, and C Adamo, Chem. Phys. Lett. 460, 536-539 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_tca_init, NULL, NULL, work_gga_c }; libxc-2.0.2/src/gga_c_pbe.c0000644000100100017530000002661212167202377012364 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Implements Perdew, Burke & Ernzerhof Generalized Gradient Approximation correlation functional. I based this implementation on a routine from L.C. Balbas and J.M. Soler ************************************************************************/ #define XC_GGA_C_PBE 130 /* Perdew, Burke & Ernzerhof correlation */ #define XC_GGA_C_PBE_SOL 133 /* Perdew, Burke & Ernzerhof correlation SOL */ #define XC_GGA_C_XPBE 136 /* xPBE reparametrization by Xu & Goddard */ #define XC_GGA_C_PBE_JRGX 138 /* JRGX reparametrization by Pedroza, Silva & Capelle */ #define XC_GGA_C_RGE2 143 /* Regularized PBE */ #define XC_GGA_C_APBE 186 /* mu fixed from the semiclassical neutral atom */ #define XC_GGA_C_SPBE 89 /* PBE correlation to be used with the SSB exchange */ static const FLOAT beta[7] = { 0.06672455060314922, /* original PBE */ 0.046, /* PBE sol */ 0.089809, /* xPBE */ 3.0*10.0/(81.0*M_PI*M_PI), /* PBE_JRGX */ 0.053, /* RGE2 */ 3.0*0.260/(M_PI*M_PI), /* APBE (C) */ 0.06672455060314922, /* sPBE */ }; static FLOAT gamm[7]; static void gga_c_pbe_init(XC(func_type) *p) { int ii; p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, p->nspin); switch(p->info->number){ case XC_GGA_C_PBE: p->func = 0; break; case XC_GGA_C_PBE_SOL: p->func = 1; break; case XC_GGA_C_XPBE: p->func = 2; break; case XC_GGA_C_PBE_JRGX: p->func = 3; break; case XC_GGA_C_RGE2: p->func = 4; break; case XC_GGA_C_APBE: p->func = 5; break; case XC_GGA_C_SPBE: p->func = 6; break; default: fprintf(stderr, "Internal error in gga_c_pbe\n"); exit(1); } for(ii=0; ii<7; ii++) gamm[ii] = (1.0 - log(2.0))/(M_PI*M_PI); gamm[2] = beta[2]*beta[2]/(2.0*0.197363); } static inline void pbe_eq8(int func, int order, FLOAT ecunif, FLOAT phi, FLOAT *A, FLOAT *dec, FLOAT *dphi, FLOAT *dec2, FLOAT *decphi, FLOAT *dphi2) { FLOAT phi3, f1, df1dphi, d2f1dphi2, f2, f3, dx, d2x; phi3 = POW(phi, 3); f1 = ecunif/(gamm[func]*phi3); f2 = exp(-f1); f3 = f2 - 1.0; *A = beta[func]/(gamm[func]*f3); if(order < 1) return; df1dphi = -3.0*f1/phi; dx = (*A)*f2/f3; *dec = dx/(gamm[func]*phi3); *dphi = dx*df1dphi; if(order < 2) return; d2f1dphi2 = -4.0*df1dphi/phi; d2x = dx*(2.0*f2 - f3)/f3; *dphi2 = d2x*df1dphi*df1dphi + dx*d2f1dphi2; *decphi = (d2x*df1dphi*f1 + dx*df1dphi)/ecunif; *dec2 = d2x/(gamm[func]*gamm[func]*phi3*phi3); } static void pbe_eq7(int func, int order, FLOAT phi, FLOAT t, FLOAT A, FLOAT B, FLOAT *H, FLOAT *dphi, FLOAT *dt, FLOAT *dA, FLOAT *d2phi, FLOAT *d2phit, FLOAT *d2phiA, FLOAT *d2t2, FLOAT *d2tA, FLOAT *d2A2) { FLOAT t2, phi3, f1, f2, f3; FLOAT df1dt, df2dt, df1dA, df2dA; FLOAT d2f1dt2, d2f2dt2, d2f2dA2, d2f1dtA, d2f2dtA; t2 = t*t; phi3 = POW(phi, 3); f1 = t2 + B*A*t2*t2; f3 = 1.0 + A*f1; f2 = beta[func]*f1/(gamm[func]*f3); *H = gamm[func]*phi3*log(1.0 + f2); if(order < 1) return; *dphi = 3.0*(*H)/phi; df1dt = t*(2.0 + 4.0*B*A*t2); df2dt = beta[func]/(gamm[func]*f3*f3) * df1dt; *dt = gamm[func]*phi3*df2dt/(1.0 + f2); df1dA = B*t2*t2; df2dA = beta[func]/(gamm[func]*f3*f3) * (df1dA - f1*f1); *dA = gamm[func]*phi3*df2dA/(1.0 + f2); if(order < 2) return; *d2phi = 2.0*(*dphi)/phi; *d2phit = 3.0*(*dt)/phi; *d2phiA = 3.0*(*dA)/phi; d2f1dt2 = 2.0 + 4.0*3.0*B*A*t2; d2f2dt2 = beta[func]/(gamm[func]*f3*f3) * (d2f1dt2 - 2.0*A/f3*df1dt*df1dt); *d2t2 = gamm[func]*phi3*(d2f2dt2*(1.0 + f2) - df2dt*df2dt)/((1.0 + f2)*(1.0 + f2)); d2f1dtA = 4.0*B*t*t2; d2f2dtA = beta[func]/(gamm[func]*f3*f3) * (d2f1dtA - 2.0*df1dt*(f1 + A*df1dA)/f3); *d2tA = gamm[func]*phi3*(d2f2dtA*(1.0 + f2) - df2dt*df2dA)/((1.0 + f2)*(1.0 + f2)); d2f2dA2 = beta[func]/(gamm[func]*f3*f3*f3) *(-2.0)*(2.0*f1*df1dA - f1*f1*f1 + A*df1dA*df1dA); *d2A2 = gamm[func]*phi3*(d2f2dA2*(1.0 + f2) - df2dA*df2dA)/((1.0 + f2)*(1.0 + f2)); } inline void XC(gga_c_pbe_func) (const XC(func_type) *p, XC(gga_work_c_t) *r) { FLOAT phi, t; FLOAT A, dAdec, dAdphi, d2Adec2, d2Adecphi, d2Adphi2; FLOAT H, dHdphi, dHdt, dHdA, d2Hdphi2, d2Hdphit, d2HdphiA, d2Hdt2, d2HdtA, d2HdA2; FLOAT dfdphi, dfdec, dfdt, dtdrs, dtdxt, dtdphi, dphidz; FLOAT d2fdphi2, d2fdphit, d2fdphiec, d2fdt2, d2fdtec, d2fdec2; FLOAT d2tdrs2, d2tdrsxt, d2tdphi2, d2tdrsphi, d2tdxtphi, d2phidz2; FLOAT B; XC(lda_work_t) pw; FLOAT tconv, auxp, auxm; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); tconv = 4.0*M_CBRT2; auxp = CBRT(1.0 + r->zeta); auxm = CBRT(1.0 - r->zeta); phi = 0.5*(auxp*auxp + auxm*auxm); t = r->xt/(tconv*phi*pw.rs[0]); pbe_eq8(p->func, r->order, pw.zk, phi, &A, &dAdec, &dAdphi, &d2Adec2, &d2Adecphi, &d2Adphi2); /* the sPBE functional contains one term less than the original PBE, so we set it to zero */ B = (p->func == 6) ? 0.0 : 1.0; pbe_eq7(p->func, r->order, phi, t, A, B, &H, &dHdphi, &dHdt, &dHdA, &d2Hdphi2, &d2Hdphit, &d2HdphiA, &d2Hdt2, &d2HdtA, &d2HdA2); r->f = pw.zk + H; if(r->order < 1) return; /* full derivatives of functional with respect to phi and zk */ dfdphi = dHdphi + dHdA*dAdphi; dfdt = dHdt; dfdec = 1.0 + dHdA*dAdec; dphidz = 0.0; if(auxp > p->info->min_zeta) dphidz += 1/auxp; if(auxm > p->info->min_zeta) dphidz -= 1/auxm; dphidz *= 1.0/3.0; dtdrs = -r->xt/(2.0*tconv*phi*r->rs*pw.rs[0]); dtdxt = t/r->xt; dtdphi = -t/phi; r->dfdrs = dfdec*pw.dedrs + dHdt*dtdrs; r->dfdz = dfdec*pw.dedz + (dfdphi + dfdt*dtdphi)*dphidz; r->dfdxt = dHdt*dtdxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; /* full derivatives of functional with respect to phi and zk */ d2fdphi2 = d2Hdphi2 + 2.0*d2HdphiA*dAdphi + dHdA*d2Adphi2 + d2HdA2*dAdphi*dAdphi; d2fdphit = d2Hdphit + d2HdtA*dAdphi; d2fdphiec = d2HdphiA*dAdec + d2HdA2*dAdphi*dAdec + dHdA*d2Adecphi; d2fdt2 = d2Hdt2; d2fdtec = d2HdtA*dAdec; d2fdec2 = d2HdA2*dAdec*dAdec + dHdA*d2Adec2; d2phidz2 = 0.0; if(auxp > p->info->min_zeta) d2phidz2 += 1.0/((1.0 + r->zeta)*auxp); if(auxm > p->info->min_zeta) d2phidz2 += 1.0/((1.0 - r->zeta)*auxm); d2phidz2 *= -1.0/9.0; d2tdrs2 = 3.0*r->xt/(4.0*tconv*phi*pw.rs[2]*pw.rs[0]); d2tdrsxt = dtdrs/r->xt; d2tdphi2 = -2.0*dtdphi/phi; d2tdrsphi = -dtdrs/phi; d2tdxtphi = dtdphi/r->xt; r->d2fdrs2 = dfdec*pw.d2edrs2 + d2fdec2*pw.dedrs*pw.dedrs + 2.0*d2fdtec*pw.dedrs*dtdrs + d2fdt2*dtdrs*dtdrs + dfdt*d2tdrs2; r->d2fdrsz = dfdec*pw.d2edrsz + pw.dedrs*(d2fdec2*pw.dedz + dphidz*(d2fdtec*dtdphi + d2fdphiec)) + dfdt*dphidz*d2tdrsphi + dtdrs*(d2fdtec*pw.dedz + dphidz*(d2fdt2*dtdphi + d2fdphit)); r->d2fdrsxt = dtdxt*(d2fdtec*pw.dedrs + d2fdt2*dtdrs) + dfdt*d2tdrsxt; r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = dfdec*pw.d2edz2 + d2fdec2*pw.dedz*pw.dedz + dfdt*(dtdphi*d2phidz2 + d2tdphi2*dphidz*dphidz) + dfdphi*d2phidz2 + 2.0*dphidz*pw.dedz*(d2fdtec*dtdphi + d2fdphiec) + dphidz*dphidz*(d2fdt2*dtdphi*dtdphi + 2.0*d2fdphit*dtdphi + d2fdphi2); r->d2fdzxt = dfdt*d2tdxtphi*dphidz + dtdxt*(d2fdtec*pw.dedz + dphidz*(d2fdt2*dtdphi + d2fdphit)); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = d2fdt2*dtdxt*dtdxt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #define func XC(gga_c_pbe_func) #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_pbe) = { XC_GGA_C_PBE, XC_CORRELATION, "Perdew, Burke & Ernzerhof", XC_FAMILY_GGA, "JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996)\n" "JP Perdew, K Burke, and M Ernzerhof, Phys. Rev. Lett. 78, 1396(E) (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_pbe_sol) = { XC_GGA_C_PBE_SOL, XC_CORRELATION, "Perdew, Burke & Ernzerhof SOL", XC_FAMILY_GGA, "JP Perdew, et al, Phys. Rev. Lett. 100, 136406 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_xpbe) = { XC_GGA_C_XPBE, XC_CORRELATION, "Extended PBE by Xu & Goddard III", XC_FAMILY_GGA, "X Xu and WA Goddard III, J. Chem. Phys. 121, 4068 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_pbe_jrgx) = { XC_GGA_C_PBE_JRGX, XC_CORRELATION, "Reparametrized PBE by Pedroza, Silva & Capelle", XC_FAMILY_GGA, "LS Pedroza, AJR da Silva, and K. Capelle, Phys. Rev. B 79, 201106(R) (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_rge2) = { XC_GGA_C_RGE2, XC_CORRELATION, "Regularized PBE", XC_FAMILY_GGA, "A Ruzsinszky, GI Csonka, and G Scuseria, J. Chem. Theory Comput. 5, 763 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_apbe) = { XC_GGA_C_APBE, XC_CORRELATION, "mu fixed from the semiclassical neutral atom", XC_FAMILY_GGA, "LA Constantin, E Fabiano, S Laricchia, and F Della Sala, Phys. Rev. Lett. 106, 186406 (2011)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, }; const XC(func_info_type) XC(func_info_gga_c_spbe) = { XC_GGA_C_SPBE, XC_CORRELATION, "PBE correlation to be used with the SSB exchange", XC_FAMILY_GGA, "M Swart, M Sola, and FM Bickelhaupt, J. Chem. Phys. 131, 094103 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pbe_init, NULL, NULL, work_gga_c, }; libxc-2.0.2/src/lda.c0000644000100100017530000001341412167202400011215 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #include "funcs_lda.c" /* initialization */ int XC(lda_init)(XC(func_type) *func, const XC(func_info_type) *info, int nspin) { assert(func != NULL); /* initialize structure */ func->info = info; func->nspin = nspin; func->params = NULL; func->func = 0; /* initialize spin counters */ func->n_rho = func->n_vrho = func->nspin; func->n_zk = 1; if(func->nspin == XC_UNPOLARIZED){ func->n_v2rho2 = func->n_v3rho3 = 1; }else{ func->n_v2rho2 = 3; func->n_v3rho3 = 4; } /* see if we need to initialize the functional */ if(func->info->init != NULL) func->info->init(func); return 0; } /* termination */ void XC(lda_end)(XC(func_type) *func) { assert(func != NULL); if(func->info->end != NULL) func->info->end(func); /* deallocate any used parameter */ if(func->params != NULL){ free(func->params); func->params = NULL; } } /* get the lda functional */ void XC(lda)(const XC(func_type) *func, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho, FLOAT *v2rho2, FLOAT *v3rho3) { assert(func != NULL); /* sanity check */ if(zk != NULL && !(func->info->flags & XC_FLAGS_HAVE_EXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of Exc", func->info->name); exit(1); } if(vrho != NULL && !(func->info->flags & XC_FLAGS_HAVE_VXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of vxc", func->info->name); exit(1); } if(v2rho2 != NULL && !(func->info->flags & XC_FLAGS_HAVE_FXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of fxc", func->info->name); exit(1); } if(v3rho3 != NULL && !(func->info->flags & XC_FLAGS_HAVE_KXC)){ fprintf(stderr, "Functional '%s' does not provide an implementation of kxc", func->info->name); exit(1); } /* initialize output */ if(zk != NULL) memset(zk, 0, np*sizeof(FLOAT)*func->n_zk); if(vrho != NULL) memset(vrho, 0, np*sizeof(FLOAT)*func->n_vrho); if(v2rho2 != NULL) memset(v2rho2, 0, np*sizeof(FLOAT)*func->n_v2rho2); if(v3rho3 != NULL) memset(v3rho3, 0, np*sizeof(FLOAT)*func->n_v3rho3); assert(func->info!=NULL && func->info->lda!=NULL); /* call the LDA routines */ func->info->lda(func, np, rho, zk, vrho, v2rho2, v3rho3); } /* specializations */ inline void XC(lda_exc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk) { XC(lda)(p, np, rho, zk, NULL, NULL, NULL); } inline void XC(lda_exc_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *zk, FLOAT *vrho) { XC(lda)(p, np, rho, zk, vrho, NULL, NULL); } inline void XC(lda_vxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *vrho) { XC(lda)(p, np, rho, NULL, vrho, NULL, NULL); } inline void XC(lda_fxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v2rho2) { XC(lda)(p, np, rho, NULL, NULL, v2rho2, NULL); } inline void XC(lda_kxc)(const XC(func_type) *p, int np, const FLOAT *rho, FLOAT *v3rho3) { XC(lda)(p, np, rho, NULL, NULL, NULL, v3rho3); } #ifdef SINGLE_PRECISION # define DELTA_RHO 1e-4 #else # define DELTA_RHO 1e-6 #endif /* get the xc kernel through finite differences */ void XC(lda_fxc_fd)(const XC(func_type) *func, int np, const FLOAT *rho, FLOAT *v2rho2) { int i, ip; assert(func != NULL); for(ip=0; ipnspin; i++){ FLOAT rho2[2], vc1[2], vc2[2]; int j, js; j = (i+1) % 2; js = (i==0) ? 0 : 2; rho2[i] = rho[i] + DELTA_RHO; rho2[j] = (func->nspin == XC_POLARIZED) ? rho[j] : 0.0; XC(lda_vxc)(func, 1, rho2, vc1); if(rho[i]<2.0*DELTA_RHO){ /* we have to use a forward difference */ XC(lda_vxc)(func, 1, rho, vc2); v2rho2[js] = (vc1[i] - vc2[i])/(DELTA_RHO); if(func->nspin == XC_POLARIZED && i==0) v2rho2[1] = (vc1[j] - vc2[j])/(DELTA_RHO); }else{ /* centered difference (more precise) */ rho2[i] = rho[i] - DELTA_RHO; XC(lda_vxc)(func, 1, rho2, vc2); v2rho2[js] = (vc1[i] - vc2[i])/(2.0*DELTA_RHO); if(func->nspin == XC_POLARIZED && i==0) v2rho2[1] = (vc1[j] - vc2[j])/(2.0*DELTA_RHO); } } rho += func->n_rho; v2rho2 += func->n_v2rho2; } /* for(ip) */ } void XC(lda_kxc_fd)(const XC(func_type) *func, int np, const FLOAT *rho, FLOAT *v3rho3) { /* Kxc, this is a third order tensor with respect to the densities */ int ip, i, j, n; assert(func != NULL); for(ip=0; ipnspin; i++){ FLOAT rho2[2], vc1[2], vc2[2], vc3[2]; for(n=0; nnspin; n++) rho2[n] = rho[n]; XC(lda_vxc)(func, 1, rho, vc2); rho2[i] += DELTA_RHO; XC(lda_vxc)(func, 1, rho2, vc1); rho2[i] -= 2.0*DELTA_RHO; XC(lda_vxc)(func, 1, rho2, vc3); for(j=0; jnspin; j++) v3rho3[i*func->nspin + j] = (vc1[j] - 2.0*vc2[j] + vc3[j])/(DELTA_RHO*DELTA_RHO); } rho += func->n_rho; v3rho3 += func->n_v3rho3; } /* for(ip) */ } libxc-2.0.2/src/gga_k_tflw.c0000644000100100017530000002113612167202377012576 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /* for a review on the values of lambda and gamma, please see EV Ludeña and VV Karasiev, in "Reviews of Modern Quantum Chemistry: a Celebration of the Contributions of Robert G. Parr, edited by KD Sen (World Scientific, Singapore, 2002), p. 612. */ #define XC_GGA_K_VW 500 /* von Weiszaecker functional */ #define XC_GGA_K_GE2 501 /* Second-order gradient expansion (l = 1/9) */ #define XC_GGA_K_GOLDEN 502 /* TF-lambda-vW form by Golden (l = 13/45) */ #define XC_GGA_K_YT65 503 /* TF-lambda-vW form by Yonei and Tomishima (l = 1/5) */ #define XC_GGA_K_BALTIN 504 /* TF-lambda-vW form by Baltin (l = 5/9) */ #define XC_GGA_K_LIEB 505 /* TF-lambda-vW form by Lieb (l = 0.185909191) */ #define XC_GGA_K_ABSR1 506 /* gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)] */ #define XC_GGA_K_ABSR2 507 /* gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)] */ #define XC_GGA_K_GR 508 /* gamma-TFvW form by Gázquez and Robles */ #define XC_GGA_K_LUDENA 509 /* gamma-TFvW form by Ludeña */ #define XC_GGA_K_GP85 510 /* gamma-TFvW form by Ghosh and Parr */ typedef struct{ FLOAT gamma, lambda; } gga_k_tflw_params; static void gga_k_tflw_init(XC(func_type) *p) { assert(p->params == NULL); p->params = malloc(sizeof(gga_k_tflw_params)); /* This automatically sets gamma and lambda depending on the functional chosen. We put by default N = 1.0 */ XC(gga_k_tflw_set_params)(p, -1.0, -1.0, 1.0); } /* for automatically assigning lambda and gamma set them to -1 */ void XC(gga_k_tflw_set_params)(XC(func_type) *p, FLOAT gamma, FLOAT lambda, FLOAT N) { gga_k_tflw_params *params; assert(p != NULL && p->params != NULL); params = (gga_k_tflw_params *) (p->params); params->gamma = 1.0; if(gamma > 0.0){ params->gamma = gamma; }else if(N > 0.0){ switch(p->info->number){ case XC_GGA_K_VW: params->gamma = 0.0; break; case XC_GGA_K_ABSR1: /* Ref. 79 */ params->gamma = 1.0 - 1.412/CBRT(N); break; case XC_GGA_K_ABSR2: /* Ref. 79 */ params->gamma = 1.0 - 1.332/CBRT(N); break; case XC_GGA_K_GR: /* Ref. 80 */ params->gamma = (1.0 - 2.0/N)*(1.0 - 1.015/CBRT(N) + 0.150*CBRT(N*N)); break; case XC_GGA_K_LUDENA: /* Ref. 82 */ params->gamma = CBRT(6.0*M_PI)*M_PI*M_PI*(1.0 - 1.0/(N*N)); break; case XC_GGA_K_GP85: /* Ref. 86 */ params->gamma = CBRT(6.0*M_PI*M_PI)*M_PI*M_PI/4.0* (1.0 - 1.0/N)*(1.0 + 1.0/N + 6.0/(N*N)); break; } } params->lambda = 1.0; if(lambda > 0.0){ params->lambda = lambda; }else{ switch(p->info->number){ case XC_GGA_K_GE2: params->lambda = 1.0/9.0; break; case XC_GGA_K_GOLDEN: /* Ref. 33 */ params->lambda = 13.0/45.0; break; case XC_GGA_K_YT65: /* Ref. 57 */ params->lambda = 1.0/5.0; break; case XC_GGA_K_BALTIN: /* Ref. 66 */ params->lambda = 5.0/9.0; break; case XC_GGA_K_LIEB: /* Ref. 12 */ params->lambda = 0.185909191; /* 1/5.37897... */ break; } } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT lambda, gamma; assert(p->params != NULL); lambda = ((gga_k_tflw_params *) (p->params))->lambda; gamma = ((gga_k_tflw_params *) (p->params))->gamma; lambda /= 8.0; /* the von Weiszaecker coefficient */ *f = gamma + lambda*x*x/K_FACTOR_C; if(order < 1) return; *dfdx = 2.0*lambda*x/K_FACTOR_C; if(order < 2) return; *d2fdx2 = 2.0*lambda/K_FACTOR_C; } #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_vw) = { XC_GGA_K_VW, XC_KINETIC, "von Weiszaecker correction to Thomas-Fermi", XC_FAMILY_GGA, "CF von Weiszaecker, Z. Phys. 96, 431 (1935)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_ge2) = { XC_GGA_K_GE2, XC_KINETIC, "Second-order gradient expansion of the kinetic energy density", XC_FAMILY_GGA, "AS Kompaneets and ES Pavlovskii, Zh. Eksp. Teor. Fiz. 31, 427 (1956) [Sov. Phys. JETP 4, 328 (1957)]" "DA Kirznits, Zh. Eksp. Teor. Fiz. 32, 115 (1957) [Sov. Phys. JETP 5, 64 (1957)]", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_golden) = { XC_GGA_K_GOLDEN, XC_KINETIC, "TF-lambda-vW form by Golden (l = 13/45)", XC_FAMILY_GGA, "S Golden, Phys. Rev. 105, 604-615 (1957)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_yt65) = { XC_GGA_K_YT65, XC_KINETIC, "TF-lambda-vW form by Yonei and Tomishima (l = 1/5)", XC_FAMILY_GGA, "K. Yonei and Y. Tomishima, J. Phys. Soc. Jpn. 20, 1051-1057 (1965)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_baltin) = { XC_GGA_K_BALTIN, XC_KINETIC, "TF-lambda-vW form by Baltin (l = 5/9)", XC_FAMILY_GGA, "R Baltin, Z. Naturforsch. 27, 1176 (1972)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_lieb) = { XC_GGA_K_LIEB, XC_KINETIC, "TF-lambda-vW form by Lieb (l = 0.185909191)", XC_FAMILY_GGA, "EH Lieb, Rev. Mod. Phys. 53, 603-641 (1981)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_absr1) = { XC_GGA_K_ABSR1, XC_KINETIC, "gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]", XC_FAMILY_GGA, "PK Acharya, LJ Bartolotti, SB Sears, and RG Parr, Proc. Natl. Acad. Sci. USA 77 6978-6982 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_absr2) = { XC_GGA_K_ABSR2, XC_KINETIC, "gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]", XC_FAMILY_GGA, "PK Acharya, LJ Bartolotti, SB Sears, and RG Parr, Proc. Natl. Acad. Sci. USA 77 6978-6982 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_gr) = { XC_GGA_K_GR, XC_KINETIC, "gamma-TFvW form by Gázquez and Robles", XC_FAMILY_GGA, "JL Gázquez and J Robles, J. Chem. Phys. 76, 1467 (1982)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_ludena) = { XC_GGA_K_LUDENA, XC_KINETIC, "gamma-TFvW form by Ludeña", XC_FAMILY_GGA, "EV Ludeña, in Cond. Matt. Theor. Vol 1, ed. by FB Malik (Plenum, New York, 1986), p. 183", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; const XC(func_info_type) XC(func_info_gga_k_gp85) = { XC_GGA_K_GP85, XC_KINETIC, "gamma-TFvW form by Ghosh and Parr", XC_FAMILY_GGA, "SK Ghosh and RG Parr, J. Chem. Phys. 82, 3307 (1985)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_k_tflw_init, NULL, NULL, work_gga_k }; libxc-2.0.2/src/gga_x_pw91.c0000644000100100017530000001166012167202400012423 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_PW91 109 /* Perdew & Wang 91 */ #define XC_GGA_X_MPW91 119 /* Modified form of PW91 by Adamo & Barone */ #define XC_GGA_K_LC94 521 /* Lembarki & Chermette */ static void gga_x_pw91_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_X_PW91: p->func = 0; break; case XC_GGA_X_MPW91: p->func = 1; break; case XC_GGA_K_LC94: p->func = 2; break; } } void XC(gga_x_pw91_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { /* The parameters, written in terms of b and beta=5*(36 pi)^(-5/3), are aa = 6*b/X2S bb = 1/X2S cc = b/(X_FACTOR_C*X2S*X2S) dd = -(b-beta)/(X_FACTOR_C*X2S^2) ff = 1e-6/(X_FACTOR_C*X2S^expo) with b_PW91~0.0042 and b_mPW91=0.00426 === from nwchem source (xc_xmpw91.F) === C. Adamo confirmed that there is a typo in the JCP paper b_mPW91 is 0.00426 instead of 0.0046 also the power seems to be 3.72 and not 3.73 */ const FLOAT aa[] = {0.19645, 0.199254364826524942382212633318, 0.093907}; const FLOAT bb[] = { 7.7956, 7.79555417944150791792694183560, 76.320}; const FLOAT cc[] = { 0.2743, 0.278211577215427224719138086332, 0.26608}; const FLOAT dd[] = {-0.1508, -0.154754787091970434595681296209, -0.0809615}; const FLOAT ff[] = { 0.004, 0.00223327615711445316366555108607, 0.000057767}; const FLOAT alpha = 100.0; const FLOAT expo[] = {4.0, 3.72, 4.0}; FLOAT ss, ss2, ss4; FLOAT f1, df1, d2f1, f2, df2, d2f2, f3, df3, d2f3, f4, df4, d2f4; ss = X2S*x; ss2 = ss*ss; ss4 = POW(ss, expo[p->func]); f1 = dd[p->func]*exp(-alpha*ss2); f2 = aa[p->func]*asinh(bb[p->func]*ss); f3 = (cc[p->func] + f1)*ss2 - ff[p->func]*ss4; f4 = 1.0 + ss*f2 + ff[p->func]*ss4; *f = 1.0 + f3/f4; if(order < 1) return; df1 = -2.0*alpha*ss*f1; df2 = aa[p->func]*bb[p->func]/SQRT(1.0 + bb[p->func]*bb[p->func]*ss2); df3 = 2.0*ss*(cc[p->func] + f1) + ss2*df1 - expo[p->func]*ff[p->func]*POW(ss, expo[p->func] - 1.0); df4 = f2 + ss*df2 + expo[p->func]*ff[p->func]*POW(ss, expo[p->func] - 1.0); *dfdx = (df3*f4 - f3*df4)/(f4*f4); *dfdx *= X2S; if(order < 2) return; d2f1 = -2.0*alpha*(f1 + ss*df1); d2f2 = -aa[p->func]*bb[p->func]*bb[p->func]*bb[p->func]*ss/POW(1.0 + bb[p->func]*bb[p->func]*ss2, 3.0/2.0); d2f3 = 2.0*(cc[p->func] + f1 + 2.0*ss*df1) + ss2*d2f1 - expo[p->func]*(expo[p->func]-1)*ff[p->func]*POW(ss, expo[p->func] - 2.0); d2f4 = 2.0*df2 + ss*d2f2 + expo[p->func]*(expo[p->func]-1)*ff[p->func]*POW(ss, expo[p->func] - 2.0); *d2fdx2 = (2.0*f3*df4*df4 + d2f3*f4*f4 - f4*(2.0*df3*df4 + f3*d2f4))/(f4*f4*f4); *d2fdx2 *= X2S*X2S; } #define func XC(gga_x_pw91_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pw91) = { XC_GGA_X_PW91, XC_EXCHANGE, "Perdew & Wang 91", XC_FAMILY_GGA, "JP Perdew, in Proceedings of the 21st Annual International Symposium on the Electronic Structure of Solids, ed. by P Ziesche and H Eschrig (Akademie Verlag, Berlin, 1991), p. 11.\n" "JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, and C Fiolhais, Phys. Rev. B 46, 6671 (1992)\n" "JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, and C Fiolhais, Phys. Rev. B 48, 4978(E) (1993)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-25, 1e-25, 0.0, 1e-32, gga_x_pw91_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_mpw91) = { XC_GGA_X_MPW91, XC_EXCHANGE, "mPW91 of Adamo & Barone", XC_FAMILY_GGA, "C Adamo and V Barone, J. Chem. Phys. 108, 664 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-31, 1e-31, 0.0, 1e-32, gga_x_pw91_init, NULL, NULL, work_gga_x }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_lc94) = { XC_GGA_K_LC94, XC_KINETIC, "Lembarki & Chermette", XC_FAMILY_GGA, "A Lembarki and H Chermette, Phys. Rev. A 50, 5328-5331 (1994)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-30, 1e-30, 0.0, 1e-32, gga_x_pw91_init, NULL, NULL, work_gga_k }; libxc-2.0.2/src/mgga_c_pkzb.c0000644000100100017530000002175112167202400012723 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_C_TPSS 231 /* Perdew, Tao, Staroverov & Scuseria correlation */ #define XC_MGGA_C_PKZB 239 /* Perdew, Kurth, Zupan, and Blaha */ static void mgga_c_pkzb_init(XC(func_type) *p) { assert(p != NULL); p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_C_PBE, XC_POLARIZED); } static void tpss_eq_13_14(FLOAT zeta, FLOAT csi2, int order, FLOAT *C, FLOAT *dCdzeta, FLOAT *dCdcsi2) { FLOAT fz, C0, dC0dz, dfzdz, aa, a4; FLOAT z2=zeta*zeta; if(zeta >= 1.0 || zeta <= -1.0){ *C = 0.0; if(order > 0) *dCdcsi2 = *dCdzeta = 0.0; return; } /* Equation (13) */ C0 = 0.53 + z2*(0.87 + z2*(0.50 + z2*2.26)); fz = 0.5*(POW(1.0 + zeta, -4.0/3.0) + POW(1.0 - zeta, -4.0/3.0)); /* Equation (14) */ aa = 1.0 + csi2*fz; a4 = POW(aa, 4); *C = C0 / a4; if(order > 0){ /* Equation (13) */ dC0dz = zeta*(2.0*0.87 + z2*(4.0*0.5 + z2*6.0*2.26)); dfzdz = 0.5*(POW(1.0 + zeta, -7.0/3.0) - POW(1.0 - zeta, -7.0/3.0))*(-4.0/3.0); /* Equation (14) */ *dCdcsi2 = -4.0*C0*fz/(aa*a4); *dCdzeta = (dC0dz*aa - C0*4.0*csi2*dfzdz)/(aa*a4); } } static void func(const XC(func_type) *pt, XC(mgga_work_c_t) *r) { static FLOAT param_d = 2.8; /* Hartree^-1 */ static const FLOAT tmin = 0.5e-10; XC(gga_work_c_t) PBE[3]; FLOAT opz, omz, opz13, omz13, opz23, omz23, taut, xtot, dd, dd2, ddt, ddt2; FLOAT C, dCdz, dCdxt, dCdxs[2]; FLOAT dtautdz, dtautdts[2], dxtotdz, dxtotdxt, dxtotdxs[2]; FLOAT ddddz, ddddxt, ddddxs[2], ddddts[2], dddtdz, dddtdxt, dddtdxs[2], dddtdts[2]; int is, get_max; /* first we get the parallel and perpendicular PBE */ get_max = (pt->info->number == XC_MGGA_C_TPSS) ? 1 : 0; XC(pbe_c_stoll) (pt->func_aux[0], get_max, r, PBE); opz = 1.0 + r->zeta; omz = 1.0 - r->zeta; opz13 = CBRT(opz); omz13 = CBRT(omz); opz23 = opz13*opz13; omz23 = omz13*omz13; /* get value of C */ if(pt->info->number == XC_MGGA_C_TPSS){ FLOAT z2, cnst, aux, csi2; FLOAT dCdcsi2,dauxdz, dcsi2dz, dcsi2dxt, dcsi2dxs[2]; z2 = r->zeta*r->zeta; cnst = 2.0*CBRT(3.0*M_PI*M_PI); aux = -r->xt*r->xt + (r->xs[0]*r->xs[0]*opz*opz23 + r->xs[1]*r->xs[1]*omz*omz23)/(2.0*M_CBRT2*M_CBRT2); csi2 = (1.0 - z2)*aux/(cnst*cnst); tpss_eq_13_14(r->zeta, csi2, r->order, &C, &dCdz, &dCdcsi2); if(r->order >= 1){ dauxdz = 5.0*(r->xs[0]*r->xs[0]*opz23 - r->xs[1]*r->xs[1]*omz23)/(6.0*M_CBRT2*M_CBRT2); dcsi2dz = (-2.0*r->zeta*aux + (1.0 - z2)*dauxdz)/(cnst*cnst); dcsi2dxt = -2.0*(1.0 - z2)*r->xt/(cnst*cnst); dcsi2dxs[0] = (1.0 - z2)*r->xs[0]*opz*opz23/(cnst*cnst*M_CBRT2*M_CBRT2); dcsi2dxs[1] = (1.0 - z2)*r->xs[1]*omz*omz23/(cnst*cnst*M_CBRT2*M_CBRT2); dCdz += dCdcsi2*dcsi2dz; dCdxt = dCdcsi2*dcsi2dxt; dCdxs[0] = dCdcsi2*dcsi2dxs[0]; dCdxs[1] = dCdcsi2*dcsi2dxs[1]; } }else{ C = 0.53; if(r->order >= 1) dCdz = dCdxt = dCdxs[0] = dCdxs[1] = 0.0; } /* we get the spin compensated part */ taut = (r->ts[0]*opz*opz23 + r->ts[1]*omz*omz23)/(2.0*M_CBRT2*M_CBRT2); if(pt->info->number == XC_MGGA_C_TPSS) xtot = r->xt*r->xt; else xtot = (r->xs[0]*r->xs[0]*opz*opz23 + r->xs[1]*r->xs[1]*omz*omz23)/(2.0*M_CBRT2*M_CBRT2); ddt = (taut > tmin) ? xtot/(8.0*taut) : 0.0; ddt2 = ddt*ddt; /* the functional */ r->f = (1.0 + C*ddt2)*PBE[2].f; /* and the derivative */ if(r->order >= 1){ if(taut > tmin){ dtautdz = 5.0/3.0 * (r->ts[0]*opz23 - r->ts[1]*omz23)/(2.0*M_CBRT2*M_CBRT2); dtautdts[0] = opz*opz23/(2.0*M_CBRT2*M_CBRT2); dtautdts[1] = omz*omz23/(2.0*M_CBRT2*M_CBRT2); if(pt->info->number == XC_MGGA_C_TPSS){ dxtotdz = 0.0; dxtotdxt = 2.0*r->xt; dxtotdxs[0] = 0.0; dxtotdxs[1] = 0.0; }else{ dxtotdz = 5.0/3.0 * (r->xs[0]*r->xs[0]*opz23 - r->xs[1]*r->xs[1]*omz23)/(2.0*M_CBRT2*M_CBRT2); dxtotdxt = 0.0; dxtotdxs[0] = 2.0*r->xs[0]*opz*opz23/(2.0*M_CBRT2*M_CBRT2); dxtotdxs[1] = 2.0*r->xs[1]*omz*omz23/(2.0*M_CBRT2*M_CBRT2); } dddtdz = (dxtotdz*taut - xtot*dtautdz)/(8.0*taut*taut); dddtdxt = dxtotdxt/(8.0*taut); dddtdxs[0] = dxtotdxs[0]/(8.0*taut); dddtdxs[1] = dxtotdxs[1]/(8.0*taut); dddtdts[0] = -xtot*dtautdts[0]/(8.0*taut*taut); dddtdts[1] = -xtot*dtautdts[1]/(8.0*taut*taut); }else{ dddtdz = dddtdxs[0] = dddtdxs[1] = dddtdts[0] = dddtdts[1] = 0.0; } r->dfdrs = (1.0 + C*ddt2)*PBE[2].dfdrs; r->dfdz = (1.0 + C*ddt2)*PBE[2].dfdz + (dCdz *ddt2 + 2.0*C*ddt*dddtdz )*PBE[2].f; r->dfdxt = (1.0 + C*ddt2)*PBE[2].dfdxt + (dCdxt *ddt2 + 2.0*C*ddt*dddtdxt )*PBE[2].f; r->dfdxs[0] = (1.0 + C*ddt2)*PBE[2].dfdxs[0] + (dCdxs[0]*ddt2 + 2.0*C*ddt*dddtdxs[0])*PBE[2].f; r->dfdxs[1] = (1.0 + C*ddt2)*PBE[2].dfdxs[1] + (dCdxs[1]*ddt2 + 2.0*C*ddt*dddtdxs[1])*PBE[2].f; r->dfdts[0] = 2.0*C*ddt*dddtdts[0]*PBE[2].f; r->dfdts[1] = 2.0*C*ddt*dddtdts[1]*PBE[2].f; } if(r->order >= 2){ } /* now the spin-resolved part */ for(is = 0; is < 2; is++){ int js = (is == 0) ? 1 : 0; if(pt->info->number == XC_MGGA_C_TPSS){ dd = ddt; dd2 = ddt2; }else{ dd = (r->ts[is] > tmin) ? r->xs[is]*r->xs[is]/(8.0*r->ts[is]) : 0.0; dd2 = dd*dd; } r->f += -(1.0 + C)*dd2*PBE[is].f; if(r->order < 1) continue; if(pt->info->number == XC_MGGA_C_TPSS){ ddddz = dddtdz; ddddxt = dddtdxt; ddddxs[0] = dddtdxs[0]; ddddxs[1] = dddtdxs[1]; ddddts[0] = dddtdts[0]; ddddts[1] = dddtdts[1]; }else{ ddddz = ddddxt = ddddxs[js] = ddddts[js] = 0.0; if(r->ts[is] > tmin){ ddddxs[is] = 2.0*r->xs[is]/(8.0*r->ts[is]); ddddts[is] = -r->xs[is]*r->xs[is]/(8.0*r->ts[is]*r->ts[is]); }else ddddxs[is] = ddddts[is] = 0.0; } r->dfdrs += -(1.0 + C)*dd2*PBE[is].dfdrs; r->dfdz += -(1.0 + C)*dd*(2.0*ddddz *PBE[is].f + dd*PBE[is].dfdz) - dCdz *dd2*PBE[is].f; r->dfdxt += -(1.0 + C)*dd*(2.0*ddddxt *PBE[is].f + dd*PBE[is].dfdxt) - dCdxt *dd2*PBE[is].f; r->dfdxs[0] += -(1.0 + C)*dd*(2.0*ddddxs[0]*PBE[is].f + dd*PBE[is].dfdxs[0]) - dCdxs[0]*dd2*PBE[is].f; r->dfdxs[1] += -(1.0 + C)*dd*(2.0*ddddxs[1]*PBE[is].f + dd*PBE[is].dfdxs[1]) - dCdxs[1]*dd2*PBE[is].f; r->dfdts[0] += -(1.0 + C)*2.0*dd*ddddts[0]*PBE[is].f; r->dfdts[1] += -(1.0 + C)*2.0*dd*ddddts[1]*PBE[is].f; } if(pt->info->number == XC_MGGA_C_TPSS){ r->f = r->f*(1.0 + param_d*r->f*ddt*ddt2); if(r->order >= 1){ r->dfdrs = r->dfdrs*(1.0 + 2.0*param_d*r->f*ddt*ddt2); r->dfdz = r->dfdz *(1.0 + 2.0*param_d*r->f*ddt*ddt2) + 3.0*r->f*r->f*param_d*dddtdz *ddt2; r->dfdxt = r->dfdxt*(1.0 + 2.0*param_d*r->f*ddt*ddt2) + 3.0*r->f*r->f*param_d*dddtdxt*ddt2; r->dfdxs[0] = r->dfdxs[0]*(1.0 + 2.0*param_d*r->f*ddt*ddt2) + 3.0*r->f*r->f*param_d*dddtdxs[0]*ddt2; r->dfdxs[1] = r->dfdxs[1]*(1.0 + 2.0*param_d*r->f*ddt*ddt2) + 3.0*r->f*r->f*param_d*dddtdxs[1]*ddt2; r->dfdts[0] = r->dfdts[0]*(1.0 + 2.0*param_d*r->f*ddt*ddt2) + 3.0*r->f*r->f*param_d*dddtdts[0]*ddt2; r->dfdts[1] = r->dfdts[1]*(1.0 + 2.0*param_d*r->f*ddt*ddt2) + 3.0*r->f*r->f*param_d*dddtdts[1]*ddt2; } } } #include "work_mgga_c.c" XC(func_info_type) XC(func_info_mgga_c_pkzb) = { XC_MGGA_C_PKZB, XC_CORRELATION, "Perdew, Kurth, Zupan, and Blaha", XC_FAMILY_MGGA, "JP Perdew, S Kurth, A Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544-2547 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, /* densities smaller than 1e-26 give NaNs */ mgga_c_pkzb_init, NULL, NULL, NULL, work_mgga_c, }; XC(func_info_type) XC(func_info_mgga_c_tpss) = { XC_MGGA_C_TPSS, XC_CORRELATION, "Tao, Perdew, Staroverov & Scuseria", XC_FAMILY_MGGA, "J Tao, JP Perdew, VN Staroverov, and G Scuseria, Phys. Rev. Lett. 91, 146401 (2003)\n" "JP Perdew, J Tao, VN Staroverov, and G Scuseria, J. Chem. Phys. 120, 6898 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-26, 1e-32, 1e-32, 1e-32, /* densities smaller than 1e-26 give NaNs */ mgga_c_pkzb_init, NULL, NULL, NULL, work_mgga_c, }; libxc-2.0.2/src/stoll.c0000644000100100017530000001261412167202400011613 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" void XC(lda_stoll) (const XC(func_type) *pw, FLOAT dens, FLOAT zeta, int order, XC(lda_work_t) res[3]) { static const FLOAT sign[2] = {1.0, -1.0}; int is; FLOAT opz[2] = {1.0 + zeta, 1.0 - zeta}; res[2].rs[1] = RS(dens); /* first we get the parallel contributions */ for(is=0; is<2; is++){ FLOAT opz13; if(opz[is] < pw->info->min_zeta){ res[is].zk = 0.0; if(order >= 1) res[is].dedz = res[is].dedrs = 0.0; }else{ FLOAT drssdrs, drssdz, d2rssdrsz, d2rssdz2; FLOAT LDA_zk, LDA_dedrs, LDA_d2edrs2; opz13 = CBRT(opz[is]); res[is].rs[1] = RS(dens*opz[is]/2.0); res[is].rs[0] = sqrt(res[is].rs[1]); res[is].rs[2] = res[is].rs[1]*res[is].rs[1]; res[is].zeta = sign[is]; res[is].order = order; XC(lda_c_pw_func)(pw, &(res[is])); LDA_zk = res[is].zk; res[is].zk *= opz[is]/2.0; if(order < 1) continue; LDA_dedrs = res[is].dedrs; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*res[is].rs[1]/(3.0*opz[is]); res[is].dedrs = LDA_dedrs*drssdrs*opz[is]/2.0; res[is].dedz = LDA_zk*sign[is]/2.0 + LDA_dedrs*drssdz*opz[is]/2.0; if(order < 2) continue; LDA_d2edrs2 = res[is].d2edrs2; d2rssdrsz = -sign[is]*M_CBRT2/(3.0*opz13*opz[is]); d2rssdz2 = res[is].rs[1]*4.0/(9.0*opz[is]*opz[is]); res[is].d2edrs2 = LDA_d2edrs2*drssdrs*drssdrs*opz[is]/2.0; res[is].d2edrsz = sign[is]*LDA_dedrs*drssdrs/2.0 + (LDA_d2edrs2*drssdrs*drssdz + LDA_dedrs*d2rssdrsz)*opz[is]/2.0; res[is].d2edz2 = sign[is]*LDA_dedrs*drssdz + (LDA_d2edrs2*drssdz*drssdz + LDA_dedrs*d2rssdz2)*opz[is]/2.0; } } /* and now the perpendicular */ res[2].rs[0] = sqrt(res[2].rs[1]); res[2].rs[2] = res[2].rs[1]*res[2].rs[1]; res[is].zeta = zeta; res[is].order = order; XC(lda_c_pw_func)(pw, &(res[2])); res[2].zk -= res[0].zk + res[1].zk; if(order < 1) return; res[2].dedrs -= res[0].dedrs + res[1].dedrs; res[2].dedz -= res[0].dedz + res[1].dedz; if(order < 2) return; res[2].d2edrs2 -= res[0].d2edrs2 + res[1].d2edrs2; res[2].d2edrsz -= res[0].d2edrsz + res[1].d2edrsz; res[2].d2edz2 -= res[0].d2edz2 + res[1].d2edz2; } void XC(pbe_c_stoll) (const XC(func_type) *pbe, int get_max, const XC(mgga_work_c_t) *in, XC(gga_work_c_t) out[3]) { static const FLOAT sign[2] = {1.0, -1.0}; int is; FLOAT opz[2] = {1.0 + in->zeta, 1.0 - in->zeta}; /* first we get the perpendicular contributions */ out[2].order = in->order; out[2].dens = in->dens; out[2].rs = in->rs; out[2].zeta = in->zeta; out[2].xt = in->xt; out[2].xs[0] = in->xs[0]; out[2].xs[1] = in->xs[1]; XC(gga_c_pbe_func) (pbe, &(out[2])); /* and now the parallel contributions */ for(is=0; is<2; is++){ FLOAT opz13; if(in->ds[is] < pbe->info->min_dens){ out[is].f = 0.0; if(in->order >= 1){ out[is].dfdrs = out[is].dfdz = out[is].dfdxt = 0.0; out[is].dfdxs[0] = out[is].dfdxs[1] = 0.0; } }else{ FLOAT drssdrs, drssdz; FLOAT GGA_f, GGA_dfdrs; opz13 = CBRT(opz[is]); out[is].order = in->order; out[is].dens = in->ds[is]; out[is].rs = RS(out[is].dens); out[is].zeta = sign[is]; out[is].xt = (is == 0) ? in->xs[0] : in->xs[1]; out[is].xs[0] = (is == 0) ? in->xs[0] : 0.0; out[is].xs[1] = (is == 1) ? in->xs[1] : 0.0; XC(gga_c_pbe_func) (pbe, &(out[is])); if(get_max && out[is].f < out[2].f){ /* perform maximum operation */ out[is].f = out[2].f; if(in->order >= 1){ out[is].dfdrs = out[2].dfdrs; out[is].dfdz = out[2].dfdz; out[is].dfdxs[0] = out[2].dfdxs[0]; out[is].dfdxs[1] = out[2].dfdxs[1]; out[is].dfdxt = out[2].dfdxt; } }else{ if(in->order >= 1){ GGA_dfdrs = out[is].dfdrs; drssdrs = M_CBRT2/opz13; drssdz = -sign[is]*out[is].rs/(3.0*opz[is]); out[is].dfdrs = GGA_dfdrs*drssdrs; out[is].dfdz = GGA_dfdrs*drssdz; if(is == 0){ out[is].dfdxs[0] += out[is].dfdxt; out[is].dfdxs[1] = 0.0; }else{ out[is].dfdxs[0] = 0.0; out[is].dfdxs[1] += out[is].dfdxt; } out[is].dfdxt = 0.0; } } /* take care of the opz[is]/2 factor */ GGA_f = out[is].f; out[is].f *= opz[is]/2.0; if(in->order < 1) continue; out[is].dfdrs = out[is].dfdrs*opz[is]/2.0; out[is].dfdz = GGA_f*sign[is]/2.0 + out[is].dfdz*opz[is]/2.0; out[is].dfdxs[0] = out[is].dfdxs[0]*opz[is]/2.0; out[is].dfdxs[1] = out[is].dfdxs[1]*opz[is]/2.0; out[is].dfdxt = out[is].dfdxt*opz[is]/2.0; if(in->order < 2) continue; } } } libxc-2.0.2/src/gga_x_pw86.c0000644000100100017530000000650712167202400012433 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_PW86 108 /* Perdew & Wang 86 */ #define XC_GGA_X_RPW86 144 /* refitted Perdew & Wang 86 */ #define XC_GGA_K_FR_PW86 515 /* Fuentealba & Reyes (PW86 version) */ typedef struct{ FLOAT aa, bb, cc; } gga_x_pw86_params; static void gga_x_pw86_init(XC(func_type) *p) { switch(p->info->number){ case XC_GGA_X_RPW86: p->func = 1; break; case XC_GGA_K_FR_PW86: p->func = 2; break; default: p->func = 0; /* original PW86 */ } } static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const gga_x_pw86_params par[3] = { { 1.296, 14.0, 0.2}, {15*0.1234, 17.33, 0.163}, { 2.208, 9.27, 0.2} }; FLOAT ss, ss2, ss4, dd, d2dd, d3dd; /* sanity check: do we have a valid functional */ assert(p->func==0 || p->func==1 || p->func==2); ss = X2S*x; ss2 = ss*ss; ss4 = ss2*ss2; dd = 1.0 + par[p->func].aa*ss2 + par[p->func].bb*ss4 + par[p->func].cc*ss4*ss2; *f = POW(dd, 1.0/15.0); if(order < 1) return; d2dd = ss*(2.0*par[p->func].aa + 4.0*par[p->func].bb*ss2 + 6.0*par[p->func].cc*ss4); *dfdx = X2S*d2dd/15.0 * POW(dd, -14.0/15.0); if(order < 2) return; d3dd = 2.0*par[p->func].aa + 4.0*3.0*par[p->func].bb*ss2 + 6.0*5.0*par[p->func].cc*ss4; *d2fdx2 = X2S*X2S/15.0 * POW(dd, -14.0/15.0) * (d3dd - 14.0/15.0*d2dd*d2dd/dd); } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_pw86) = { XC_GGA_X_PW86, XC_EXCHANGE, "Perdew & Wang 86", XC_FAMILY_GGA, "JP Perdew and Y Wang, Phys. Rev. B 33, 8800 (1986)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pw86_init, NULL, NULL, work_gga_x }; const XC(func_info_type) XC(func_info_gga_x_rpw86) = { XC_GGA_X_RPW86, XC_EXCHANGE, "Refitted Perdew & Wang 86", XC_FAMILY_GGA, "ED Murray, K Lee and DC Langreth, J. Chem. Theory Comput. 5, 2754-2762 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pw86_init, NULL, NULL, work_gga_x }; #define XC_KINETIC_FUNCTIONAL #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_k_fr_pw86) = { XC_GGA_K_FR_PW86, XC_KINETIC, "Fuentealba & Reyes (PW86 version)", XC_FAMILY_GGA, "P Fuentealba and O Reyes, Chem. Phys. Lett. 232, 31-34 (1995)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_pw86_init, NULL, NULL, work_gga_k }; libxc-2.0.2/src/xc_s.h0000644000100100017530000000155612167202400011422 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _XC_S_H #define _XC_S_H #ifndef SINGLE_PRECISION #define SINGLE_PRECISION 1 #endif #include "xc.h" #endif libxc-2.0.2/src/hyb_gga_xc_hse.c0000644000100100017530000001524612167202400013413 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_HSE03 427 /* the 2003 version of the screened hybrid HSE */ #define XC_HYB_GGA_XC_HSE06 428 /* the 2006 version of the screened hybrid HSE */ #define XC_HYB_GGA_XC_HJS_PBE 429 /* HJS hybrid screened exchange PBE version */ #define XC_HYB_GGA_XC_HJS_PBE_SOL 430 /* HJS hybrid screened exchange PBE_SOL version */ #define XC_HYB_GGA_XC_HJS_B88 431 /* HJS hybrid screened exchange B88 version */ #define XC_HYB_GGA_XC_HJS_B97X 432 /* HJS hybrid screened exchange B97x version */ static void hyb_gga_xc_hse_init(XC(func_type) *p) { static int funcs_id [3] = {XC_GGA_X_WPBEH, XC_GGA_X_WPBEH, XC_GGA_C_PBE}; static FLOAT funcs_coef[3] = {1.0, -0.25, 1.0}; XC(mix_init)(p, 3, funcs_id, funcs_coef); p->cam_beta = 0.25; /* Note that there is an enormous mess in the literature concerning the values of omega in HSE. This is due to an error in the original paper that stated that they had used omega=0.15. This was in fact not true, and the real value used was omega^HF = 0.15/sqrt(2) ~ 0.1061 and omega^PBE = 0.15*cbrt(2) ~ 0.1890. In 2006 Krukau et al [JCP 125, 224106 (2006)] tried to clarify the situation, and called HSE03 to the above choice of parameters, and called HSE06 to the functional where omega^HF=omega^PBE. By testing several properties for atoms they reached the conclusion that the best value for omega=0.11. Of course, codes are just as messy as the papers. In espresso HSE06 has the value omega=0.106. VASP, on the other hand, uses for HSE03 the same value omega^HF = omega^PBE = 0.3 (A^-1) ~ 0.1587 and for HSE06 omega^HF = omega^PBE = 0.2 (A^-1) ~ 0.1058. We try to follow the original definition of the functional. The default omega for XC_GGA_X_WPBEH is zero, so WPBEh reduces to PBEh */ switch(p->info->number){ case XC_HYB_GGA_XC_HSE03: /* in this case one should use omega^HF = 0.15/sqrt(2) and omega^PBE = 0.15*CBRT(2.0)*/ p->cam_omega = 0.15/M_SQRT2; XC(hyb_gga_xc_hse_set_params)(p, 0.15*CBRT(2.0)); break; case XC_HYB_GGA_XC_HSE06: /* in this case one should use omega^HF = omega^PBE = 0.11 */ p->cam_omega = 0.11; XC(hyb_gga_xc_hse_set_params)(p, 0.11); break; default: fprintf(stderr, "Internal error in hyb_gga_xc_hse\n"); exit(1); } } void XC(hyb_gga_xc_hse_set_params)(XC(func_type) *p, FLOAT omega) { assert(p != NULL && p->func_aux[1] != NULL); XC(gga_x_wpbeh_set_params)(p->func_aux[1], omega); } const XC(func_info_type) XC(func_info_hyb_gga_xc_hse03) = { XC_HYB_GGA_XC_HSE03, XC_EXCHANGE_CORRELATION, "HSE03", XC_FAMILY_HYB_GGA, "J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003)\n" "J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 124, 219906 (2006)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hse_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hse06) = { XC_HYB_GGA_XC_HSE06, XC_EXCHANGE_CORRELATION, "HSE06", XC_FAMILY_HYB_GGA, "J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 118, 8207 (2003)\n" "J Heyd, GE Scuseria, and M Ernzerhof, J. Chem. Phys. 124, 219906 (2006)\n" "AV Krukau, OA Vydrov, AF Izmaylov, and GE Scuseria, J. Chem. Phys. 125, 224106 (2006)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hse_init, NULL, NULL, NULL }; static void hyb_gga_xc_hjs_init(XC(func_type) *p) { static int funcs_id [3] = {-1, -1, XC_GGA_C_PBE}; static FLOAT funcs_coef[3] = {1.0, -0.25, 1.0}; p->cam_omega = 0.11; p->cam_beta = 0.25; switch(p->info->number){ case XC_HYB_GGA_XC_HJS_PBE: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_PBE; break; case XC_HYB_GGA_XC_HJS_PBE_SOL: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_PBE_SOL; break; case XC_HYB_GGA_XC_HJS_B88: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_B88; break; case XC_HYB_GGA_XC_HJS_B97X: funcs_id[0] = funcs_id[1] = XC_GGA_X_HJS_B97X; break; default: fprintf(stderr, "Internal error in hyb_gga_xc_hjs\n"); exit(1); } XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_hjs_set_params)(p->func_aux[1], p->cam_omega); } const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_pbe) = { XC_HYB_GGA_XC_HJS_PBE, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange PBE version", XC_FAMILY_HYB_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_pbe_sol) = { XC_HYB_GGA_XC_HJS_PBE_SOL, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange PBE_SOL version", XC_FAMILY_HYB_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_b88) = { XC_HYB_GGA_XC_HJS_B88, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange B88 version", XC_FAMILY_HYB_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_hjs_b97x) = { XC_HYB_GGA_XC_HJS_B97X, XC_EXCHANGE_CORRELATION, "HJS hybrid screened exchange B97x version", XC_FAMILY_HYB_GGA, "TM Henderson, BG Janesko, and GE Scuseria, J. Chem. Phys. 128, 194105 (2008)", XC_FLAGS_3D | XC_FLAGS_HYB_CAM | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_hjs_init, NULL, NULL, NULL }; libxc-2.0.2/src/lda_c_2d_prm.c0000644000100100017530000000753512167202400012771 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Correlation functional by Pittalis, Rasanen & Marques for the 2D electron gas ************************************************************************/ /* TODO: convert this to an (rs, zeta) expression */ #define XC_LDA_C_2D_PRM 16 /* Pittalis, Rasanen & Marques correlation in 2D */ typedef struct{ FLOAT N; FLOAT c; } lda_c_prm_params; /* parameters necessary to the calculation */ static FLOAT prm_q = 3.9274; /* 2.258 */ /* Initialization */ static void lda_c_2d_prm_init(XC(func_type) *p) { lda_c_prm_params *params; assert(p != NULL && p->params == NULL); p->params = malloc(sizeof(lda_c_prm_params)); params = (lda_c_prm_params *) (p->params); params->N = 2.0; /* Random values. This should be set by the caller */ params->c = 0.0; } void XC(lda_c_2d_prm_set_params)(XC(func_type) *p, FLOAT N) { lda_c_prm_params *params; assert(p != NULL && p->params != NULL); params = (lda_c_prm_params *) (p->params); if(N <= 1){ fprintf(stderr, "PRM functional can not be used for N_electrons <= 1\n"); exit(1); } params->N = N; params->c = M_PI/(2.0*(N - 1.0)*prm_q*prm_q); /* Eq. (13) */ } static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { lda_c_prm_params *params; FLOAT beta, phi, c; FLOAT sqpi, t1, t2, t3, dt1dbeta, dt1dphi, dt3dphi, dbetadrs, dphidrs; assert(p->params != NULL); params = (lda_c_prm_params *) (p->params); assert(params->N > 1.0); beta = prm_q/(M_SQRTPI*r->rs[1]); /* Eq. (4) */ c = params->c; phi = beta/(beta + M_SQRTPI/2.0); t3 = phi - 1.0; /* original version has (phi-1)^2 */ t2 = M_PI/(2.0*prm_q*prm_q); t1 = M_SQRTPI*beta*t3/(2.0*SQRT(2.0 + c)); t1 += phi*(phi - 1.0)/(2.0 + c); t1 += M_SQRTPI*phi*phi/(4.0*beta*POW(2.0 + c, 1.5)); t1 += M_SQRTPI*beta*(phi - 1.0)/SQRT(1.0 + c); t1 += phi/(1.0 + c); t1 *= t2; r->zk = t1; if(r->order < 1) return; dt1dbeta = M_SQRTPI*t3/(2.0*SQRT(2.0 + c)); dt1dbeta -= M_SQRTPI*phi*phi/(4.0*beta*beta*POW(2.0 + c, 1.5)); dt1dbeta += M_SQRTPI*(phi - 1.0)/SQRT(1.0 + c); dt1dbeta *= t2; dt3dphi = 1.0; dt1dphi = M_SQRTPI*beta/(2.0*SQRT(2.0 + c))*dt3dphi; dt1dphi += (2.0*phi - 1.0)/(2.0 + c); dt1dphi += M_SQRTPI*2.0*phi/(4.0*beta*POW(2.0 + c, 1.5)); dt1dphi += M_SQRTPI*beta/SQRT(1.0 + c); dt1dphi += 1.0/(1.0 + c); dt1dphi *= t2; dbetadrs = -prm_q/(M_SQRTPI*r->rs[2]); dphidrs = M_SQRTPI/(2.0*(beta + M_SQRTPI/2.0)*(beta + M_SQRTPI/2.0)); dphidrs *= dbetadrs; r->dedrs = dt1dbeta*dbetadrs + dt1dphi*dphidrs; r->dedz = 0.0; /* no spin for the moment */ if(r->order < 2) return; } #define XC_DIMENSIONS 2 #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_2d_prm) = { XC_LDA_C_2D_PRM, XC_CORRELATION, "PRM (for 2D systems)", XC_FAMILY_LDA, "S Pittalis, E Rasanen, and MAL Marques, Phys. Rev. B 78, 195322 (2008)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_2d_prm_init, NULL, work_lda }; libxc-2.0.2/src/gga_xc_edf1.c0000644000100100017530000001142212167202400012601 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_XC_EDF1 165 /* Empirical functionals from Adamson, Gill, and Pople */ #define XC_GGA_X_OPTPBE_VDW 141 /* PBE reparametrization for vdW */ #define XC_GGA_XC_MOHLYP 194 /* Functional for organometallic chemistry */ #define XC_GGA_XC_MOHLYP2 195 /* Functional for barrier heights */ #define XC_GGA_X_SOGGA 150 /* Second-order generalized gradient approximation */ static void gga_xc_edf1_init(XC(func_type) *p) { static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_B88, XC_GGA_C_LYP}; static FLOAT funcs_coef[4] = {1.030952 - 10.4017 + 8.44793, 10.4017, -8.44793, 1.0}; XC(mix_init)(p, 4, funcs_id, funcs_coef); XC(gga_x_b88_set_params)(p->func_aux[1], 0.0035, 6.0); XC(gga_x_b88_set_params)(p->func_aux[2], 0.0042, 6.0); XC(gga_c_lyp_set_params)(p->func_aux[3], 0.055, 0.158, 0.25, 0.3505); } const XC(func_info_type) XC(func_info_gga_xc_edf1) = { XC_GGA_XC_EDF1, XC_EXCHANGE_CORRELATION, "EDF1", XC_FAMILY_GGA, "RD Adamson, PMW Gill, and JA Pople, Chem. Phys. Lett. 284 6 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_edf1_init, NULL, NULL, NULL }; static void gga_x_optpbe_vdw_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBE, XC_GGA_X_RPBE}; static FLOAT funcs_coef[2] = {1.0 - 0.054732, 0.054732}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pbe_set_params) (p->func_aux[0], 1.04804, 0.175519); XC(gga_x_rpbe_set_params)(p->func_aux[1], 1.04804, 0.175519); } const XC(func_info_type) XC(func_info_gga_x_optpbe_vdw) = { XC_GGA_X_OPTPBE_VDW, XC_EXCHANGE, "Reparametrized PBE for vdW", XC_FAMILY_GGA, "J Klimes, DR Bowler, and A Michaelides, J. Phys.: Condens. Matter 22, 022201 (2010)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_optpbe_vdw_init, NULL, NULL, NULL }; static void gga_xc_mohlyp_init(XC(func_type) *p) { static int funcs_id [3] = {XC_GGA_X_OPTX, XC_LDA_C_VWN, XC_GGA_C_LYP}; static FLOAT funcs_coef[3] = {1.0, 0.5, 0.5}; XC(mix_init)(p, 3, funcs_id, funcs_coef); XC(gga_x_optx_set_params)(p->func_aux[0], 1.0, 1.292/X_FACTOR_C, 0.006); } const XC(func_info_type) XC(func_info_gga_xc_mohlyp) = { XC_GGA_XC_MOHLYP, XC_EXCHANGE_CORRELATION, "Functional for organometallic chemistry", XC_FAMILY_GGA, "NE Schultz, Y Zhao, DGJ Truhlar, Phys. Chem. A, 109, 11127 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_mohlyp_init, NULL, NULL, NULL }; static void gga_xc_mohlyp2_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_OPTX, XC_GGA_C_LYP}; static FLOAT funcs_coef[2] = {1.0, 0.5}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_optx_set_params)(p->func_aux[0], 1.05151, 1.8497564/X_FACTOR_C, 0.006); } const XC(func_info_type) XC(func_info_gga_xc_mohlyp2) = { XC_GGA_XC_MOHLYP2, XC_EXCHANGE_CORRELATION, "Functional for barrier heights", XC_FAMILY_GGA, "J Zheng, Y Zhao, DGJ Truhlar, Chem. Theory. Comput. 5, 808 (2009)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_mohlyp2_init, NULL, NULL, NULL }; static void gga_x_sogga_init(XC(func_type) *p) { static int funcs_id [2] = {XC_GGA_X_PBE, XC_GGA_X_RPBE}; static FLOAT funcs_coef[2] = {0.5, 0.5}; XC(mix_init)(p, 2, funcs_id, funcs_coef); XC(gga_x_pbe_set_params) (p->func_aux[0], 0.552, 10.0/81.0); XC(gga_x_rpbe_set_params)(p->func_aux[1], 0.552, 10.0/81.0); } const XC(func_info_type) XC(func_info_gga_x_sogga) = { XC_GGA_X_SOGGA, XC_EXCHANGE, "Second-order generalized gradient approximation", XC_FAMILY_GGA, "Y Zhao and DG Truhlar, J. Chem. Phys. 128, 184109 (2008)\n" "http://comp.chem.umn.edu/mfm/index.html", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-31, 1e-32, 0.0, 1e-32, gga_x_sogga_init, NULL, NULL, NULL }; libxc-2.0.2/src/lda_c_vwn.c0000644000100100017530000003143512167202400012414 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ LDA parametrization of Vosko, Wilk & Nusair ************************************************************************/ #define XC_LDA_C_VWN 7 /* Vosko, Wilk, & Nussair (5) */ #define XC_LDA_C_VWN_RPA 8 /* Vosko, Wilk, & Nussair (RPA) */ #define XC_LDA_C_VWN_1 28 /* Vosko, Wilk, & Nussair (1) */ #define XC_LDA_C_VWN_2 29 /* Vosko, Wilk, & Nussair (2) */ #define XC_LDA_C_VWN_3 30 /* Vosko, Wilk, & Nussair (3) */ #define XC_LDA_C_VWN_4 31 /* Vosko, Wilk, & Nussair (4) */ /* some constants e_c^P e_c^F alpha_c */ typedef struct { FLOAT A[3]; /* e_c^P, e_c^F, alpha_c */ FLOAT b[3]; FLOAT c[3]; FLOAT x0[3]; FLOAT Q[3]; FLOAT fpp; } vwn_consts_type; /* These numbers are taken from the original reference, but divided by two to convert from Rydbergs to Hartrees */ static vwn_consts_type vwn_consts[2] = { /* VWN parametrization of the correlation energy */ { { 0.0310907, 0.01554535, 0.0 }, /* A */ { 3.72744, 7.06042, 1.13107 }, /* b */ {12.9352, 18.0578, 13.0045 }, /* c */ {-0.10498, -0.32500, -0.0047584}, /* x0 */ { 0.0, 0.0, 0.0 }, /* Q */ 0.0 /* fpp */ }, /* VWN RPA */ { { 0.0310907, 0.01554535, 0.0 }, /* A */ {13.0720, 20.1231, 1.06835 }, /* b */ {42.7198, 101.578, 11.4813 }, /* c */ {-0.409286, -0.743294, -0.228344 }, /* x0 */ { 0.0, 0.0, 0.0 }, /* Q */ 0.0 /* fpp */ } }; typedef struct{ int spin_interpolation; /* 0: VWN; 1: HL */ vwn_consts_type *X1, *X2; } lda_c_vwn_params; /* initialization */ static void init_vwn_constants(vwn_consts_type *X) { int i; X->A[2] = -1.0/(6.0*M_PI*M_PI); for(i=0; i<3; i++){ X->Q[i] = SQRT(4.0*X->c[i] - X->b[i]*X->b[i]); } X->fpp = 4.0/(9.0*(CBRT(2.0) - 1)); } static void lda_c_vwn_init(XC(func_type) *p) { lda_c_vwn_params *params; assert(p->params == NULL); p->params = malloc(sizeof(lda_c_vwn_params)); params = (lda_c_vwn_params *) (p->params); init_vwn_constants(&vwn_consts[0]); init_vwn_constants(&vwn_consts[1]); switch(p->info->number){ case XC_LDA_C_VWN: params->X1 = params->X2 = &vwn_consts[0]; params->spin_interpolation = 0; break; case XC_LDA_C_VWN_1: params->X1 = params->X2 = &vwn_consts[0]; params->spin_interpolation = 1; break; case XC_LDA_C_VWN_2: case XC_LDA_C_VWN_3: case XC_LDA_C_VWN_4: params->X1 = &vwn_consts[0]; params->X2 = &vwn_consts[1]; params->spin_interpolation = 0; break; case XC_LDA_C_VWN_RPA: params->X1 = params->X2 = &vwn_consts[1]; params->spin_interpolation = 1; break; default: fprintf(stderr, "Internal error in lda_vwn\n"); exit(1); break; } } void XC(lda_c_vwn_set_params)(XC(func_type) *p, int spin_interpolation) { lda_c_vwn_params *params; assert(p != NULL && p->params != NULL); params = (lda_c_vwn_params *) (p->params); params->spin_interpolation = spin_interpolation; } /* Eq. (4.4) of [1] */ static void ec_i(vwn_consts_type *X, int order, int i, FLOAT x, FLOAT *zk, FLOAT *dedrs, FLOAT *d2edrs2, FLOAT *d3edrs3) { FLOAT f1, f2, f3, fx, qx, xx0, t1, t2, t3, x2, x3, fx2, fx3; FLOAT drs, d2rs, d3rs; /* constants */ f1 = 2.0*X->b[i]/X->Q[i]; f2 = X->b[i]*X->x0[i]/(X->x0[i]*X->x0[i] + X->b[i]*X->x0[i] + X->c[i]); f3 = 2.0*(2.0*X->x0[i] + X->b[i])/X->Q[i]; /* a couple of handy functions */ fx = x*x + X->b[i]*x + X->c[i]; /* X(x) */ qx = atan(X->Q[i]/(2.0*x + X->b[i])); xx0 = x - X->x0[i]; *zk = X->A[i]*(log(x*x/fx) + (f1 - f2*f3)*qx - f2*log(xx0*xx0/fx)); if(order < 1) return; t1 = 2.0*x + X->b[i]; t2 = 2.0*X->c[i] + X->b[i]*x; t3 = t1*t1 + X->Q[i]*X->Q[i]; drs = X->A[i]; drs *= -2.0*f2/xx0 + (f2*t1 + t2/x)/fx - 2.0*X->Q[i]*(f1 - f2*f3)/t3; *dedrs = drs/(2.0*x); /* change of sqrt(rs) -> rs */ if(order < 2) return; x2 = x*x; x3 = x*x2; fx2 = fx*fx; d2rs = X->A[i]; d2rs *= -f2*t1*t1/fx2 - t1*t2/(x*fx2) + 2.0*f2/fx + X->b[i]/(x*fx) - t2/(x2*fx) + 8.0*(f1 - f2*f3)*X->Q[i]*t1/(t3*t3) + 2.0*f2/(xx0*xx0); *d2edrs2 = (d2rs*x - drs)/(4.0*x3); if(order < 3) return; fx3 = fx*fx2; d3rs = 2.0*X->A[i]; d3rs *= f2*t1*t1*t1/fx3 + t1*t1*t2/(x*fx3) - 3.0*f2*t1/fx2 - X->b[i]*t1/(x*fx2) -t2/(x*fx2) + t1*t2/(x2*fx2) - X->b[i]/(x2*fx) + t2/(x3*fx) + (f1 - f2*f3)*X->Q[i]/(t3*t3)*(-32.0*t1*t1/t3 + 8.0) - 2.0*f2/(xx0*xx0*xx0); *d3edrs3 = (d3rs*x2 - 3.0*d2rs*x + 3.0*drs)/(8.0*x3*x2); } /* the functional */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { lda_c_vwn_params *params; FLOAT ec1, ec2, ec3, ec4, ec5, vc1, vc2, vc3, vc4, vc5, fc1, fc2, fc3, fc4, fc5, kc1, kc2, kc3, kc4, kc5; FLOAT z3, z4, t1, dt1, d2t1, d3t1, t2, dt2, d2t2, d3t2, fz, dfz, d2fz, d3fz; FLOAT DMC, DRPA, dDMC, dDRPA, d2DMC, d2DRPA, d3DMC, d3DRPA, aux, daux, d2aux, d3aux; assert(p->params != NULL); params = (lda_c_vwn_params *) (p->params); ec_i(params->X1, r->order, 0, r->rs[0], &ec1, &vc1, &fc1, &kc1); if(p->nspin==XC_UNPOLARIZED) r->zk = ec1; else{ ec_i(params->X1, r->order, 1, r->rs[0], &ec2, &vc2, &fc2, &kc2); ec_i(params->X2, r->order, 2, r->rs[0], &ec3, &vc3, &fc3, &kc3); DMC = ec2 - ec1; fz = FZETA(r->zeta); if(params->spin_interpolation == 1){ t1 = 0.0; t2 = fz; }else{ z3 = POW(r->zeta, 3); z4 = z3*r->zeta; t1 = (fz/params->X1->fpp)*(1.0 - z4); t2 = fz*z4; } if(p->info->number == XC_LDA_C_VWN_2 || p->info->number == XC_LDA_C_VWN_3){ ec_i(&vwn_consts[1], r->order, 0, r->rs[0], &ec4, &vc4, &fc4, &kc4); ec_i(&vwn_consts[1], r->order, 1, r->rs[0], &ec5, &vc5, &fc5, &kc5); } if(p->info->number == XC_LDA_C_VWN_2){ DRPA = ec5 - ec4; r->zk = ec1 + ec3*t1 + DRPA*(t2 - fz) + DMC*fz; }else if(p->info->number == XC_LDA_C_VWN_3){ DRPA = ec5 - ec4; aux = DMC*ec3/DRPA; r->zk = ec1 + aux*t1 + DMC*t2; }else r->zk = ec1 + ec3*t1 + DMC*t2; } if(r->order < 1) return; if(p->nspin == XC_UNPOLARIZED) r->dedrs = vc1; else{ dDMC = vc2 - vc1; dfz = DFZETA(r->zeta); if(params->spin_interpolation == 1){ dt1 = 0.0; dt2 = dfz; }else{ dt1 = dfz*(1.0 - z4) - 4.0*fz*z3; dt1 /= params->X1->fpp; dt2 = dfz*z4 + 4.0*fz*z3; } if(p->info->number == XC_LDA_C_VWN_2){ dDRPA = vc5 - vc4; r->dedrs = vc1 + vc3* t1 + dDRPA*( t2 - fz) + dDMC* fz; r->dedz = ec3*dt1 + DRPA*(dt2 - dfz) + DMC*dfz; }else if(p->info->number == XC_LDA_C_VWN_3){ dDRPA = vc5 - vc4; daux = (DMC*DRPA*vc3 + ec3*DRPA*dDMC - ec3*DMC*dDRPA)/(DRPA*DRPA); r->dedrs = vc1 + daux* t1 + dDMC*t2; r->dedz = aux*dt1 + DMC*dt2; }else{ r->dedrs = vc1 + vc3* t1 + dDMC* t2; r->dedz = ec3*dt1 + DMC*dt2; } } if(r->order < 2) return; if(p->nspin == XC_UNPOLARIZED) r->d2edrs2 = fc1; else{ d2DMC = fc2 - fc1; d2fz = D2FZETA(r->zeta); if(params->spin_interpolation == 1){ d2t1 = 0.0; d2t2 = d2fz; }else{ d2t1 = d2fz*(1.0 - z4) - 8.0*dfz*z3 - 4.0*3.0*fz*r->zeta*r->zeta; d2t1 /= params->X1->fpp; d2t2 = d2fz*z4 + 8.0*dfz*z3 + 4.0*3.0*fz*r->zeta*r->zeta; } if(p->info->number == XC_LDA_C_VWN_2){ d2DRPA = fc5 - fc4; r->d2edrs2 = fc1 + fc3* t1 + d2DRPA*( t2 - fz) + d2DMC* fz; r->d2edrsz = vc3* dt1 + dDRPA*( dt2 - dfz) + dDMC* dfz; r->d2edz2 = ec3*d2t1 + DRPA*(d2t2 - d2fz) + DMC*d2fz; }else if(p->info->number == XC_LDA_C_VWN_3){ d2DRPA = fc5 - fc4; d2aux = (2.0*ec3*DMC*dDRPA*dDRPA + DRPA*DRPA*(2.0*vc3*dDMC + DMC*fc3 + ec3*d2DMC) - DRPA*(2.0*dDRPA*(DMC*vc3 + ec3*dDMC) + ec3*DMC*d2DRPA))/(DRPA*DRPA*DRPA); r->d2edrs2 = fc1 + d2aux* t1 + d2DMC* t2; r->d2edrsz = daux* dt1 + dDMC* dt2; r->d2edz2 = aux*d2t1 + DMC*d2t2; }else{ r->d2edrs2 = fc1 + fc3* t1 + d2DMC* t2; r->d2edrsz = vc3* dt1 + dDMC* dt2; r->d2edz2 = ec3*d2t1 + DMC*d2t2; } } if(r->order < 3) return; if(p->nspin == XC_UNPOLARIZED) r->d3edrs3 = kc1; else{ d3DMC = kc2 - kc1; d3fz = D3FZETA(r->zeta); if(params->spin_interpolation == 1){ d3t1 = 0.0; d3t2 = d3fz; }else{ d3t1 = d3fz*(1.0 - z4) - 12.0*d2fz*z3 - 36.0*dfz*r->zeta*r->zeta - 24.0*fz*r->zeta; d3t1 /= params->X1->fpp; d3t2 = d3fz*z4 + 12.0*d2fz*z3 + 36.0*dfz*r->zeta*r->zeta + 24.0*fz*r->zeta; } if(p->info->number == XC_LDA_C_VWN_2){ d3DRPA = kc5 - kc4; r->d3edrs3 = kc1 + kc3* t1 + d3DRPA*( t2 - fz) + d3DMC* fz; r->d3edrs2z = fc3* dt1 + d2DRPA*( dt2 - dfz) + d2DMC* dfz; r->d3edrsz2 = vc3*d2t1 + dDRPA*(d2t2 - d2fz) + dDMC*d2fz; r->d3edz3 = ec3*d3t1 + DRPA*(d3t2 - d3fz) + DMC*d3fz; }else if(p->info->number == XC_LDA_C_VWN_3){ d3DRPA = kc5 - kc4; d3aux = (-6.0*ec3*DMC*dDRPA*dDRPA*dDRPA + 6.0*DRPA*dDRPA*(dDRPA*(DMC*vc3 + ec3*dDMC) + ec3*DMC*d2DRPA) + DRPA*DRPA*DRPA*(3.0*dDMC*fc3 + 3.0*vc3*d2DMC + DMC*kc3 + ec3*d3DMC) -DRPA*DRPA*(3.0*dDRPA*(2.0*vc3*dDMC + DMC*fc3 + ec3*d2DMC) + 3.0*d2DRPA*(DMC*vc3 + ec3*dDMC) + ec3*DMC*d3DRPA))/(DRPA*DRPA*DRPA*DRPA); r->d3edrs3 = kc1 + d3aux* t1 + d3DMC* t2; r->d3edrs2z = d2aux* dt1 + d2DMC* dt2; r->d3edrsz2 = daux*d2t1 + dDMC*d2t2; r->d3edz3 = aux*d3t1 + DMC*d3t2; }else{ r->d3edrs3 = kc1 + kc3* t1 + d3DMC* t2; r->d3edrs2z = fc3* dt1 + d2DMC* dt2; r->d3edrsz2 = vc3*d2t1 + dDMC*d2t2; r->d3edz3 = ec3*d3t1 + DMC*d3t2; } } } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_vwn) = { XC_LDA_C_VWN, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN5)", XC_FAMILY_LDA, "SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda }; const XC(func_info_type) XC(func_info_lda_c_vwn_1) = { XC_LDA_C_VWN_1, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN1)", XC_FAMILY_LDA, "SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda }; const XC(func_info_type) XC(func_info_lda_c_vwn_2) = { XC_LDA_C_VWN_2, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN2)", XC_FAMILY_LDA, "SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda }; const XC(func_info_type) XC(func_info_lda_c_vwn_3) = { XC_LDA_C_VWN_3, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN3)", XC_FAMILY_LDA, "SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda }; const XC(func_info_type) XC(func_info_lda_c_vwn_4) = { XC_LDA_C_VWN_4, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN4)", XC_FAMILY_LDA, "SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda }; const XC(func_info_type) XC(func_info_lda_c_vwn_rpa) = { XC_LDA_C_VWN_RPA, XC_CORRELATION, "Vosko, Wilk & Nusair (VWN5_RPA)", XC_FAMILY_LDA, "SH Vosko, L Wilk, and M Nusair, Can. J. Phys. 58, 1200 (1980)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, lda_c_vwn_init, NULL, work_lda }; libxc-2.0.2/src/gga_c_pw91.c0000644000100100017530000002405412167202377012414 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include #include "util.h" #define XC_GGA_C_PW91 134 /* Perdew & Wang 91 */ static FLOAT pw91_nu, pw91_beta; static const FLOAT pw91_C_c0 = 4.235e-3, pw91_alpha = 0.09; static void gga_c_pw91_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW, p->nspin); pw91_nu = 16.0/M_PI * CBRT(3.0*M_PI*M_PI); pw91_beta = pw91_nu*pw91_C_c0; } static void A_eq14(int order, FLOAT ec, FLOAT g, FLOAT *A, FLOAT *dAec, FLOAT *dAg, FLOAT *d2Aec2, FLOAT *d2Ag2, FLOAT *d2Aecg) { FLOAT xx, expxx, g2, g3; FLOAT dAdxx, dxxdec, dxxdg; FLOAT d2Adxx2, d2xxdecg, d2xxdg2; g2 = g*g; g3 = g*g2; xx = -2.0*pw91_alpha*ec/(g3*pw91_beta*pw91_beta); expxx = exp(xx); *A = (2.0*pw91_alpha/pw91_beta)/(expxx - 1.0); if(order < 1) return; dAdxx = -(*A)*expxx/(expxx - 1.0); dxxdec = xx/ec; dxxdg = -3.0*xx/g; *dAec = dAdxx*dxxdec; *dAg = dAdxx*dxxdg; if(order < 2) return; d2Adxx2 = -dAdxx*(expxx + 1.0) / (expxx - 1.0); d2xxdecg = dxxdg/ec; d2xxdg2 = -4.0*dxxdg/g; *d2Aec2 = d2Adxx2*dxxdec*dxxdec; *d2Aecg = d2Adxx2*dxxdec*dxxdg + dAdxx*d2xxdecg; *d2Ag2 = d2Adxx2*dxxdg *dxxdg + dAdxx*d2xxdg2; } static void H0_eq13(int order, FLOAT ec, FLOAT g, FLOAT t, FLOAT *H0, FLOAT *dH0dec, FLOAT *dH0dg, FLOAT *dH0dt, FLOAT *d2H0dec2, FLOAT *d2H0dg2, FLOAT *d2H0dt2, FLOAT *d2H0dgec, FLOAT *d2H0dtec, FLOAT *d2H0dgt) { FLOAT c1, c2, A, dAdec, dAdg, d2Adec2, d2Adg2, d2Adecg; FLOAT g3, t2, t4, n0, d0; FLOAT f, dfdA, dfdt, pH0pg, pH0pA, pH0pt; FLOAT d2fdA2, d2fdAt, d2fdt2, p2H0pg2, p2H0pgA, p2H0pgt, p2H0pA2, p2H0pAt, p2H0pt2; c1 = pw91_beta*pw91_beta/(2.0*pw91_alpha); c2 = 2.0*pw91_alpha/pw91_beta; A_eq14(order, ec, g, &A, &dAdec, &dAdg, &d2Adec2, &d2Adg2, &d2Adecg); g3 = g*g*g; t2 = t*t; t4 = t2*t2; n0 = t2 + A*t4; d0 = 1.0 + A*t2 + A*A*t4; f = n0/d0; *H0 = c1*g3*log(1.0 + c2*f); if(order < 1) return; dfdA = -A*t2*t4*(2.0 + A*t2)/(d0*d0); dfdt = 2.0*t*(1.0 + 2.0*A*t2)/(d0*d0); pH0pg = 3.0*(*H0)/g; pH0pA = c1*g3*c2*dfdA/(1.0 + c2*f); pH0pt = c1*g3*c2*dfdt/(1.0 + c2*f); *dH0dec = pH0pA*dAdec; *dH0dg = pH0pg + pH0pA*dAdg; *dH0dt = pH0pt; if(order < 2) return; d2fdA2 = 2.0*t4*t2*(A*A*t4*(A*t2 + 3.0) - 1.0)/(d0*d0*d0); d2fdAt = -12.0*A*t4*t*(A*t2 + 1.0)/(d0*d0*d0); d2fdt2 = (2.0 - 2.0*A*t2*(A*t2*(9.0 + 10.0*A*t2) - 3.0))/(d0*d0*d0); p2H0pg2 = 2.0*pH0pg/g; p2H0pgA = 3.0*pH0pA/g; p2H0pgt = 3.0*pH0pt/g; p2H0pA2 = c1*g3*c2*(d2fdA2*(1.0 + c2*f) - c2*dfdA*dfdA)/((1.0 + c2*f)*(1.0 + c2*f)); p2H0pAt = c1*g3*c2*(d2fdAt*(1.0 + c2*f) - c2*dfdA*dfdt)/((1.0 + c2*f)*(1.0 + c2*f)); p2H0pt2 = c1*g3*c2*(d2fdt2*(1.0 + c2*f) - c2*dfdt*dfdt)/((1.0 + c2*f)*(1.0 + c2*f)); *d2H0dec2 = p2H0pA2*dAdec*dAdec + pH0pA*d2Adec2; *d2H0dgec = p2H0pgA*dAdec + p2H0pA2*dAdec*dAdg + pH0pA*d2Adecg; *d2H0dtec = p2H0pAt*dAdec; *d2H0dg2 = p2H0pg2 + 2.0*p2H0pgA*dAdg + p2H0pA2*dAdg*dAdg + pH0pA*d2Adg2; *d2H0dgt = p2H0pgt + p2H0pAt*dAdg; *d2H0dt2 = p2H0pt2; } /* pade parametrized form of C-xc found in M Rasolt & DJW Geldart, Phys. Rev. B 34, 1325 (1986) */ static inline void Rasold_Geldart_C_xc(int order, FLOAT rs, FLOAT *C_xc, FLOAT *drs, FLOAT *d2rs) { const FLOAT a[3] = {2.568, 23.266, 0.007389}, b[3] = {1.0, 8.723, 0.472}; FLOAT d0, d1, d2, n0, n1, n2; n0 = (a[0] + rs*(a[1] + rs*a[2])); d0 = b[0] + rs*(b[1] + rs*(b[2] + 10.0*rs*a[2])); *C_xc = n0/(1000.0*d0); if(order < 1) return; n1 = a[1] + 2.0*rs*a[2]; d1 = b[1] + 2.0*rs*b[2] + 10.0*3.0*rs*rs*a[2]; *drs = (n1*d0 - n0*d1)/(1000.0*d0*d0); if(order < 2) return; n2 = 2.0*a[2]; d2 = 2.0*b[2] + 10.0*3.0*2.0*rs*a[2]; *d2rs = (2.0*n0*d1*d1 - 2.0*d0*d1*n1 - d0*n0*d2 + d0*d0*n2)/(1000.0*d0*d0*d0); } static void H1_eq15(int order, FLOAT rs, FLOAT g, FLOAT t, FLOAT *H1, FLOAT *dH1drs, FLOAT *dH1dg, FLOAT *dH1dt, FLOAT *d2H1drs2, FLOAT *d2H1dg2, FLOAT *d2H1dt2, FLOAT *d2H1dgrs, FLOAT *d2H1dtrs, FLOAT *d2H1dgt) { const FLOAT C_xc0 = 2.568e-3, C_x = -0.001667; const FLOAT a1 = -100.0*0.663436439606450070377435073068; /* -100*4/Pi (4/(9 Pi))^(1/3) */ FLOAT g3, g4, t2, C_xc; FLOAT p1, dp1drs, dp1dg, dp1dt, d2p1drs2, d2p1dgrs, d2p1dtrs, d2p1dg2, d2p1dgt, d2p1dt2; FLOAT p2, dp2drs, d2p2drs2; g3 = g*g*g; g4 = g3*g; t2 = t*t; p1 = a1*rs*g4*t2; p1 = exp(p1); Rasold_Geldart_C_xc(order, rs, &C_xc, &dp2drs, &d2p2drs2); p2 = C_xc - C_xc0 - 3.0*C_x/7.0; *H1 = pw91_nu*p2*g3*t2*p1; if(order < 1) return; dp1drs = a1*g4*t2*p1; dp1dg = a1*rs*4.0*g3*t2*p1; dp1dt = a1*rs*g4*2.0*t*p1; *dH1drs = pw91_nu*g3*t2*(dp2drs*p1 + p2*dp1drs); *dH1dg = pw91_nu*p2*t2*(3.0*g*g*p1 + g3*dp1dg); *dH1dt = pw91_nu*p2*g3*(2.0*t*p1 + t2*dp1dt); if(order < 2) return; d2p1drs2 = a1*g4*t2*dp1drs; d2p1dgrs = a1*t2*(4.0*g3*p1 + g4*dp1dg); d2p1dtrs = a1*g4*(2.0*t *p1 + t2*dp1dt); d2p1dg2 = a1*rs*t2*4.0*(3.0*g*g*p1 + g3*dp1dg); d2p1dgt = a1*rs*4.0*g3*(2.0*t*p1 + t2*dp1dt); d2p1dt2 = a1*rs*g4*2.0*(p1 + t*dp1dt); *d2H1drs2 = pw91_nu*g3*t2*(d2p2drs2*p1 + 2.0*dp2drs*dp1drs + p2*d2p1drs2); *d2H1dgrs = pw91_nu*t2*(3.0*g*g*(dp2drs*p1 + p2*dp1drs) + g3*(dp2drs*dp1dg + p2*d2p1dgrs)); *d2H1dtrs = pw91_nu*g3*(2.0*t *(dp2drs*p1 + p2*dp1drs) + t2*(dp2drs*dp1dt + p2*d2p1dtrs)); *d2H1dg2 = pw91_nu*p2*t2*(6.0*g*p1 + 6.0*g*g*dp1dg + g3*d2p1dg2); *d2H1dgt = pw91_nu*p2*(2.0*t*(3.0*g*g*p1 + g3*dp1dg) + t2*(3.0*g*g*dp1dt + g3*d2p1dgt)); *d2H1dt2 = pw91_nu*p2*g3*(2.0*p1 + 4.0*t*dp1dt + t2*d2p1dt2); } void XC(gga_c_pw91_func) (const XC(func_type) *p, XC(gga_work_c_t) *r) { FLOAT g, dgdz, d2gdz2; FLOAT t, dtdrs, dtdxt, dtdg, d2tdrs2, d2tdrsxt, d2tdg2, d2tdgrs, d2tdxtg; FLOAT H0, dH0dec, dH0dg, dH0dt, d2H0dec2, d2H0dg2, d2H0dt2, d2H0dgec, d2H0dtec, d2H0dgt; FLOAT H1, dH1drs, dH1dg, dH1dt, d2H1drs2, d2H1dg2, d2H1dt2, d2H1dgrs, d2H1dtrs, d2H1dgt; XC(lda_work_t) pw; FLOAT tconv, auxp, auxm; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); tconv = 4.0*M_CBRT2; auxp = CBRT(1.0 + r->zeta); auxm = CBRT(1.0 - r->zeta); g = 0.5*(auxp*auxp + auxm*auxm); /* g is called phi in PBE */ t = r->xt/(tconv*g*pw.rs[0]); H0_eq13(r->order, pw.zk, g, t, &H0, &dH0dec, &dH0dg, &dH0dt, &d2H0dec2, &d2H0dg2, &d2H0dt2, &d2H0dgec, &d2H0dtec, &d2H0dgt); H1_eq15(r->order, r->rs, g, t, &H1, &dH1drs, &dH1dg, &dH1dt, &d2H1drs2, &d2H1dg2, &d2H1dt2, &d2H1dgrs, &d2H1dtrs, &d2H1dgt); r->f = pw.zk + H0 + H1; if(r->order < 1) return; dgdz = 0.0; if(auxp > p->info->min_zeta) dgdz += 1/auxp; if(auxm > p->info->min_zeta) dgdz -= 1/auxm; dgdz *= 1.0/3.0; dtdrs = -r->xt/(2.0*tconv*g*r->rs*pw.rs[0]); dtdxt = t/r->xt; dtdg = -t/g; r->dfdrs = dH1drs + (1.0 + dH0dec)*pw.dedrs + (dH0dt + dH1dt)*dtdrs; r->dfdz = (1.0 + dH0dec)*pw.dedz + (dH0dg + dH1dg + (dH0dt + dH1dt)*dtdg)*dgdz; r->dfdxt = (dH0dt + dH1dt)*dtdxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2gdz2 = 0.0; if(auxp > p->info->min_zeta) d2gdz2 += 1.0/((1.0 + r->zeta)*auxp); if(auxm > p->info->min_zeta) d2gdz2 += 1.0/((1.0 - r->zeta)*auxm); d2gdz2 *= -1.0/9.0; d2tdrs2 = 3.0*r->xt/(4.0*tconv*g*pw.rs[2]*pw.rs[0]); d2tdrsxt = dtdrs/r->xt; d2tdg2 = -2.0*dtdg/g; d2tdgrs = -dtdrs/g; d2tdxtg = dtdg/r->xt; r->d2fdrs2 = d2H1drs2 + d2H1dtrs*dtdrs + (1.0 + dH0dec)*pw.d2edrs2 + d2H0dec2*pw.dedrs*pw.dedrs + 2.0*d2H0dtec*pw.dedrs*dtdrs + (d2H0dt2 + d2H1dt2)*dtdrs*dtdrs + (dH0dt + dH1dt)*d2tdrs2; r->d2fdrsz = (1.0 + dH0dec)*pw.d2edrsz + pw.dedrs*(d2H0dec2*pw.dedz + dgdz*(d2H0dtec*dtdg + d2H0dgec)) + (d2H1dgrs + d2H1dtrs*dtdg)*dgdz + (dH0dt + dH1dt)*dgdz*d2tdgrs + dtdrs*(d2H0dtec*pw.dedz + dgdz*((d2H0dt2 + d2H1dt2)*dtdg + d2H0dgt + d2H1dgt)); r->d2fdrsxt = d2H1dtrs*dtdxt + dtdxt*(d2H0dtec*pw.dedrs + (d2H0dt2 + d2H1dt2)*dtdrs) + (dH0dt + dH1dt)*d2tdrsxt; r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = (1.0 + dH0dec)*pw.d2edz2 + d2H0dec2*pw.dedz*pw.dedz + (dH0dt + dH1dt)*(dtdg*d2gdz2 + d2tdg2*dgdz*dgdz) + (dH0dg + dH1dg)*d2gdz2 + 2.0*dgdz*pw.dedz*(d2H0dtec*dtdg + d2H0dgec) + dgdz*dgdz*((d2H0dt2 + d2H1dt2)*dtdg*dtdg + 2.0*(d2H0dgt + d2H1dgt)*dtdg + d2H0dg2 + d2H1dg2); r->d2fdzxt = (dH0dt + dH1dt)*d2tdxtg*dgdz + dtdxt*(d2H0dtec*pw.dedz + dgdz*((d2H0dt2 + d2H1dt2)*dtdg + d2H0dgt + d2H1dgt)); r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = (d2H0dt2 + d2H1dt2)*dtdxt*dtdxt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #define func XC(gga_c_pw91_func) #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_pw91) = { XC_GGA_C_PW91, XC_CORRELATION, "Perdew & Wang 91", XC_FAMILY_GGA, "JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, and C Fiolhais, Phys. Rev. B 46, 6671 (1992)\n" "JP Perdew, JA Chevary, SH Vosko, KA Jackson, MR Pederson, DJ Singh, and C Fiolhais, Phys. Rev. B 48, 4978(E) (1993)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-12, 1e-32, 0.0, 1e-32, gga_c_pw91_init, NULL, NULL, work_gga_c, }; libxc-2.0.2/src/gga_c_am05.c0000644000100100017530000000726412167202377012362 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_C_AM05 135 /* Armiento & Mattsson 05 correlation */ static void gga_c_am05_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PW_MOD, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { const FLOAT am05_alpha = 2.804; const FLOAT am05_gamma = 0.8098; XC(lda_work_t) pw; FLOAT sfact; int is; pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pw_func)(p->func_aux[0], &pw); sfact = (p->nspin == XC_POLARIZED) ? 1.0 : 2.0; r->f = 0.0; if(r->order > 0) r->dfdrs = r->dfdz = r->dfdxt = 0.0; if(r->order > 1){ r->d2fdrs2 = r->d2fdrsz = r->d2fdrsxt = r->d2fdz2 = r->d2fdzxt = r->d2fdxt2 = 0.0; r->d2fdxs2[1] = 0.0; } for(is=0; isnspin; is++){ FLOAT ss, ff, dff, d2ff, XX, dXX, d2XX; FLOAT sign[2] = {1.0, -1.0}; int js; ss = X2S*r->xs[is]; XX = 1.0/(1.0 + am05_alpha*ss*ss); ff = XX + (1.0 - XX)*am05_gamma; r->f += sfact*pw.zk*(1.0 + sign[is]*r->zeta)*ff/2.0; if(r->order < 1) continue; dXX = -2.0*am05_alpha*ss * XX*XX*X2S; dff = dXX*(1.0 - am05_gamma); r->dfdrs += sfact*pw.dedrs*(1.0 + sign[is]*r->zeta)*ff/2.0; r->dfdxs[is] = pw.zk*(1.0 + sign[is]*r->zeta)*dff/2.0; if(p->nspin == XC_POLARIZED) r->dfdz += (pw.dedz*(1.0 + sign[is]*r->zeta) + pw.zk*sign[is])*ff/2.0; if(r->order < 2) continue; js = (is == 0) ? 0 : 2; d2XX = 2.0*am05_alpha*(3.0*am05_alpha*ss*ss - 1.0)*(XX*XX*XX)*(X2S*X2S); d2ff = d2XX*(1.0 - am05_gamma); r->d2fdrs2 += sfact*pw.d2edrs2*(1.0 + sign[is]*r->zeta)*ff/2.0; r->d2fdrsxs[is] = pw.dedrs*(1.0 + sign[is]*r->zeta)*dff/2.0; r->d2fdxtxs[is] = 0.0; r->d2fdxs2[js] = pw.zk*(1.0 + sign[is]*r->zeta)*d2ff/2.0; if(p->nspin == XC_POLARIZED){ r->d2fdrsz += (pw.d2edrsz*(1.0 + sign[is]*r->zeta) + pw.dedrs*sign[is])*ff/2.0; r->d2fdz2 += (pw.d2edz2 *(1.0 + sign[is]*r->zeta) + 2.0*pw.dedz *sign[is])*ff/2.0; r->d2fdzxs[is] = (pw.dedz *(1.0 + sign[is]*r->zeta) + pw.zk *sign[is])*dff/2.0; }else r->d2fdzxs[is] = 0.0; } } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_am05) = { XC_GGA_C_AM05, XC_CORRELATION, "Armiento & Mattsson 05", XC_FAMILY_GGA, "R Armiento and AE Mattsson, Phys. Rev. B 72, 085108 (2005)\n" "AE Mattsson, R Armiento, J Paier, G Kresse, JM Wills, and TR Mattsson, J. Chem. Phys. 128, 084714 (2008).", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-27, 1e-32, 0.0, 1e-32, gga_c_am05_init, NULL, NULL, /* this is not an LDA */ work_gga_c, }; libxc-2.0.2/src/string_f.h0000644000100100017530000000630112167202400012272 00000000000000/* Copyright (C) 2003 M. Marques, A. Castro, A. Rubio, G. Bertsch This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA. $Id: string_f.h 3341 2007-10-12 15:47:30Z marques $ */ /* --------------------- Fortran to C string compatibility ---------------------- */ #include #if defined(_CRAY) #include #define to_c_str(f, c) { \ char *fc; int slen; \ fc = _fcdtocp(f); \ for(slen=_fcdlen(f)-1; slen>=0 && fc[slen]==' '; slen--); \ slen++; \ c = (char *)malloc(slen+1); \ strncpy(c, _fcdtocp(f), slen); \ c[slen] = '\0'; \ } #define to_f_str(c, f) { \ char *fc; int flen, clen, i; \ flen = _fcdlen(f); \ fc = _fcdtocp(f); \ clen = strlen(c); \ for(i=0; i=0; ll--) \ if(f[ll] != ' ') break; \ ll++; \ c = (char *)malloc((ll+1)*sizeof(char)); \ for(i=0; i #include #include #include "util.h" #define XC_HYB_GGA_XC_B97 407 /* Becke 97 */ #define XC_HYB_GGA_XC_B97_1 408 /* Becke 97-1 */ #define XC_HYB_GGA_XC_B97_2 410 /* Becke 97-2 */ #define XC_HYB_GGA_XC_B97_K 413 /* Boese-Martin for Kinetics */ #define XC_HYB_GGA_XC_B97_3 414 /* Becke 97-3 */ #define XC_HYB_GGA_XC_SB98_1a 420 /* Schmider-Becke 98 parameterization 1a */ #define XC_HYB_GGA_XC_SB98_1b 421 /* Schmider-Becke 98 parameterization 1b */ #define XC_HYB_GGA_XC_SB98_1c 422 /* Schmider-Becke 98 parameterization 1c */ #define XC_HYB_GGA_XC_SB98_2a 423 /* Schmider-Becke 98 parameterization 2a */ #define XC_HYB_GGA_XC_SB98_2b 424 /* Schmider-Becke 98 parameterization 2b */ #define XC_HYB_GGA_XC_SB98_2c 425 /* Schmider-Becke 98 parameterization 2c */ static void hyb_gga_xc_b97_init(XC(func_type) *p) { const struct { int iGGA; FLOAT a0; } par[] = { {XC_GGA_XC_B97, 0.1943}, {XC_GGA_XC_B97_1, 0.21}, {XC_GGA_XC_B97_2, 0.21}, {XC_GGA_XC_B97_K, 0.42}, {XC_GGA_XC_B97_3, 2.692880E-01}, {XC_GGA_XC_SB98_1a, 0.229015}, {XC_GGA_XC_SB98_1b, 0.199352}, {XC_GGA_XC_SB98_1c, 0.192416}, {XC_GGA_XC_SB98_2a, 0.232055}, {XC_GGA_XC_SB98_2b, 0.237978}, {XC_GGA_XC_SB98_2c, 0.219847}, }; int func; FLOAT one = 1.0; switch(p->info->number){ case XC_HYB_GGA_XC_B97: func = 0; break; case XC_HYB_GGA_XC_B97_1: func = 1; break; case XC_HYB_GGA_XC_B97_2: func = 2; break; case XC_HYB_GGA_XC_B97_K: func = 3; break; case XC_HYB_GGA_XC_B97_3: func = 4; break; case XC_HYB_GGA_XC_SB98_1a: func = 5; break; case XC_HYB_GGA_XC_SB98_1b: func = 6; break; case XC_HYB_GGA_XC_SB98_1c: func = 7; break; case XC_HYB_GGA_XC_SB98_2a: func = 8; break; case XC_HYB_GGA_XC_SB98_2b: func = 9; break; case XC_HYB_GGA_XC_SB98_2c: func = 10; break; default: fprintf(stderr, "Internal error in hyb_gga_xc_b97_init\n"); exit(1); break; } XC(mix_init)(p, 1, &(par[func].iGGA), &one); p->cam_alpha = par[func].a0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_b97) = { XC_HYB_GGA_XC_B97, XC_EXCHANGE_CORRELATION, "Becke 97", XC_FAMILY_HYB_GGA, "AD Becke, J. Chem. Phys. 107, 8554 (1997)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL /* this is taken care by the generic routine */ }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_1) = { XC_HYB_GGA_XC_B97_1, XC_EXCHANGE_CORRELATION, "Becke 97-1", XC_FAMILY_HYB_GGA, "FA Hamprecht, AJ Cohen, DJ Tozer, and NC Handy, J. Chem. Phys. 109, 6264 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_2) = { XC_HYB_GGA_XC_B97_2, XC_EXCHANGE_CORRELATION, "Becke 97-2", XC_FAMILY_HYB_GGA, "PJ Wilson, TJ Bradley, and DJ Tozer, J. Chem. Phys. 115, 9233 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_k) = { XC_HYB_GGA_XC_B97_K, XC_EXCHANGE_CORRELATION, "Boese-Martin for Kinetics", XC_FAMILY_HYB_GGA, "AD Boese and JML Martin, J. Chem. Phys., Vol. 121, 3405 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_b97_3) = { XC_HYB_GGA_XC_B97_3, XC_EXCHANGE_CORRELATION, "Becke 97-3", XC_FAMILY_HYB_GGA, "TW Keal and DJ Tozer, J. Chem. Phys. 123, 121103 (2005)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_1a) = { XC_HYB_GGA_XC_SB98_1a, XC_EXCHANGE_CORRELATION, "SB98 (1a)", XC_FAMILY_HYB_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_1b) = { XC_HYB_GGA_XC_SB98_1b, XC_EXCHANGE_CORRELATION, "SB98 (1b)", XC_FAMILY_HYB_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_1c) = { XC_HYB_GGA_XC_SB98_1c, XC_EXCHANGE_CORRELATION, "SB98 (1c)", XC_FAMILY_HYB_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_2a) = { XC_HYB_GGA_XC_SB98_2a, XC_EXCHANGE_CORRELATION, "SB98 (2a)", XC_FAMILY_HYB_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_2b) = { XC_HYB_GGA_XC_SB98_2b, XC_EXCHANGE_CORRELATION, "SB98 (2b)", XC_FAMILY_HYB_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; const XC(func_info_type) XC(func_info_hyb_gga_xc_sb98_2c) = { XC_HYB_GGA_XC_SB98_2c, XC_EXCHANGE_CORRELATION, "SB98 (2c)", XC_FAMILY_HYB_GGA, "HL Schmider and AD Becke, J. Chem. Phys. 108, 9624 (1998)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, hyb_gga_xc_b97_init, NULL, NULL, NULL }; libxc-2.0.2/src/mgga_x_m08.c0000644000100100017530000001533112167202400012403 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_M08_HX 219 /* M08-HX functional of Minnesota */ #define XC_MGGA_X_M08_SO 220 /* M08-SO functional of Minnesota */ /*#define XC_MGGA_X_M11 221 *//* M11 functional of Minnesota */ /*#define XC_MGGA_X_M11_L 222 *//* M11-L functional of Minnesota */ static const FLOAT a_m08_hx[12] = { 1.3340172e+00, -9.4751087e+00, -1.2541893e+01, 9.1369974e+00, 3.4717204e+01, 5.8831807e+01, 7.1369574e+01, 2.3312961e+01, 4.8314679e+00, -6.5044167e+00, -1.4058265e+01, 1.2880570e+01 }; static const FLOAT b_m08_hx[12] = { -8.5631823e-01, 9.2810354e+00, 1.2260749e+01, -5.5189665e+00, -3.5534989e+01, -8.2049996e+01, -6.8586558e+01, 3.6085694e+01, -9.3740983e+00, -5.9731688e+01, 1.6587868e+01, 1.3993203e+01 }; static const FLOAT a_m08_so[12] = { -3.4888428e-01, -5.8157416e+00, 3.7550810e+01, 6.3727406e+01, -5.3742313e+01, -9.8595529e+01, 1.6282216e+01, 1.7513468e+01, -6.7627553e+00, 1.1106658e+01, 1.5663545e+00, 8.7603470e+00 }; static const FLOAT b_m08_so[12] = { 7.8098428e-01, 5.4538178e+00, -3.7853348e+01, -6.2295080e+01, 4.6713254e+01, 8.7321376e+01, 1.6053446e+01, 2.0126920e+01, -4.0343695e+01, -5.8577565e+01, 2.0890272e+01, 1.0946903e+01 }; static const FLOAT a_m11[12] = { -0.18399900e+00, -1.39046703e+01, 1.18206837e+01, 3.10098465e+01, -5.19625696e+01, 1.55750312e+01, -6.94775730e+00, -1.58465014e+02, -1.48447565e+00, 5.51042124e+01, -1.34714184e+01, 0.00000000e+00 }; static const FLOAT b_m11[12] = { 0.75599900e+00, 1.37137944e+01, -1.27998304e+01, -2.93428814e+01, 5.91075674e+01, -2.27604866e+01, -1.02769340e+01, 1.64752731e+02, 1.85349258e+01, -5.56825639e+01, 7.47980859e+00, 0.00000000e+00 }; static const FLOAT a_m11_l[12] = { 8.121131e-01, 1.738124e+01, 1.154007e+00, 6.869556e+01, 1.016864e+02, -5.887467e+00, 4.517409e+01, -2.773149e+00, -2.617211e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT b_m11_l[12] = { 1.878869e-01, -1.653877e+01, 6.755753e-01, -7.567572e+01, -1.040272e+02, 1.831853e+01, -5.573352e+01, -3.520210e+00, 3.724276e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT c_m11_l[12] = { -4.386615e-01, -1.214016e+02, -1.393573e+02, -2.046649e+00, 2.804098e+01, -1.312258e+01, -6.361819e+00, -8.055758e-01, 3.736551e+00, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; static const FLOAT d_m11_l[12] = { 1.438662e+00, 1.209465e+02, 1.328252e+02, 1.296355e+01, 5.854866e+00, -3.378162e+00, -4.423393e+01, 6.844475e+00, 1.949541e+01, 0.000000e+00, 0.000000e+00, 0.000000e+00 }; typedef struct{ const FLOAT *a, *b; } mgga_x_m08_params; static void mgga_x_m08_init(XC(func_type) *p) { mgga_x_m08_params *params; assert(p != NULL); p->n_func_aux = 2; p->func_aux = (XC(func_type) **) malloc(2*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); p->func_aux[1] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_GGA_X_PBE, p->nspin); XC(func_init)(p->func_aux[1], XC_GGA_X_RPBE, p->nspin); XC(gga_x_pbe_set_params) (p->func_aux[1], 0.552, 10.0/81.0); assert(p->params == NULL); p->params = malloc(sizeof(mgga_x_m08_params)); params = (mgga_x_m08_params *) (p->params); switch(p->info->number){ case XC_MGGA_X_M08_HX: params->a = a_m08_hx; params->b = b_m08_hx; break; case XC_MGGA_X_M08_SO: params->a = a_m08_so; params->b = b_m08_so; break; /* case XC_MGGA_X_M11: params->a = a_m11; params->b = b_m11; break; case XC_MGGA_X_M11_L: params->a = a_m11_l; params->b = b_m11_l; break; */ default: fprintf(stderr, "Internal error in mgga_x_m08\n"); exit(1); } } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { mgga_x_m08_params *params; FLOAT ep_f, ep_dfdx, ep_d2fdx2, er_f, er_dfdx, er_d2fdx2; FLOAT fw1, fw2, dfw1dt, dfw2dt; assert(pt != NULL && pt->params != NULL); params = (mgga_x_m08_params *) (pt->params); XC(gga_x_pbe_enhance)(pt->func_aux[0], r->order, r->x, &ep_f, &ep_dfdx, &ep_d2fdx2); XC(gga_x_pbe_enhance)(pt->func_aux[1], r->order, r->x, &er_f, &er_dfdx, &er_d2fdx2); XC(mgga_series_w)(r->order, 12, params->a, r->t, &fw1, &dfw1dt); XC(mgga_series_w)(r->order, 12, params->b, r->t, &fw2, &dfw2dt); r->f = ep_f*fw1 + er_f*fw2 ; if(r->order < 1) return; r->dfdx = ep_dfdx*fw1 + er_dfdx*fw2; r->dfdt = ep_f*dfw1dt + er_f*dfw2dt; r->dfdu = 0.0; if(r->order < 2) return; } #include "work_mgga_x.c" XC(func_info_type) XC(func_info_mgga_x_m08_hx) = { XC_MGGA_X_M08_HX, XC_EXCHANGE, "M08-HX functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, J. Chem. Theory Comput. 4, 1849-1868 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_x, }; XC(func_info_type) XC(func_info_mgga_x_m08_so) = { XC_MGGA_X_M08_SO, XC_EXCHANGE, "M08-SO functional of Minnesota", XC_FAMILY_MGGA, "Y Zhao and DG Truhlar, J. Chem. Theory Comput. 4, 1849-1868 (2008)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_x, }; /* Warning: to be added in the future XC(func_info_type) XC(func_info_mgga_x_m11) = { XC_MGGA_X_M11, XC_EXCHANGE, "M11 functional of Minnesota", XC_FAMILY_MGGA, "R Peverati, and DG Truhlar, J. Phys. Chem. Lett. 2, 2810 (2011)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_x, }; XC(func_info_type) XC(func_info_mgga_x_m11_l) = { XC_MGGA_X_M11_L, XC_EXCHANGE, "M11-L functional of Minnesota", XC_FAMILY_MGGA, "R Peverati, and DG Truhlar, J. Phys. Chem. Lett. 3, 117 (2012)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_m08_init, NULL, NULL, NULL, work_mgga_x, }; */ libxc-2.0.2/src/gga_x_g96.c0000644000100100017530000000311112167202377012235 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_G96 107 /* Gill 96 */ void XC(gga_x_g96_enhance)(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT c1 = 1.0/137.0; FLOAT sx = SQRT(x); *f = 1.0 + c1/X_FACTOR_C*x*sx; if(order < 1) return; *dfdx = 3.0*c1/(2.0*X_FACTOR_C)*sx; if(order < 2) return; *d2fdx2 = 3.0*c1/(4.0*X_FACTOR_C*sx); } #define func XC(gga_x_g96_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_g96) = { XC_GGA_X_G96, XC_EXCHANGE, "Gill 96", XC_FAMILY_GGA, "PMW Gill, Mol. Phys. 89, 433 (1996)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/gga_x_herman.c0000644000100100017530000000317712167202377013116 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_HERMAN 104 /* Herman et al original GGA */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { static const FLOAT beta = 0.003/X_FACTOR_C; *f = 1.0 + beta*x*x; if(order < 1) return; *dfdx = 2.0*beta*x; if(order < 2) return; *d2fdx2 = 2.0*beta; } #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_herman) = { XC_GGA_X_HERMAN, XC_EXCHANGE, "Herman Xalphabeta GGA", XC_FAMILY_GGA, "F Herman, JP Van Dyke, and IB Ortenburger, Phys. Rev. Lett. 22, 807 (1969)\n" "F Herman, IB Ortenburger, and JP Van Dyke, Int. J. Quantum Chem. Symp. 3, 827 (1970)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/Makefile.in0000644000100100017530000100773012167212330012366 00000000000000# Makefile.in generated by automake 1.12.2 from Makefile.am. # @configure_input@ # Copyright (C) 1994-2012 Free Software Foundation, Inc. # This Makefile.in is free software; the Free Software Foundation # gives unlimited permission to copy and/or distribute it, # with or without modifications, as long as this notice is preserved. # This program is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY, to the extent permitted by law; without # even the implied warranty of MERCHANTABILITY or FITNESS FOR A # PARTICULAR PURPOSE. @SET_MAKE@ VPATH = @srcdir@ am__make_dryrun = \ { \ am__dry=no; \ case $$MAKEFLAGS in \ *\\[\ \ ]*) \ echo 'am--echo: ; @echo "AM" OK' | $(MAKE) -f - 2>/dev/null \ | grep '^AM OK$$' >/dev/null || 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$(top_builddir)/src/libxc.f91; \ mv -f $(top_builddir)/src/libxc.f91 $(top_builddir)/src/libxc.f90; \ fi libxc_s.f90 $(XCLIBMODS_S): libxc_master.F90 libxc_funcs.o @FCCPP@ -D SINGLE_PRECISION=1 @CPPFLAGS@ $(AM_CPPFLAGS) $(srcdir)/libxc_master.F90 > $(top_builddir)/src/libxc_s.f90 @if [ "@F90_ACCEPTS_LINE_NUMBERS@" = "no" ]; then \ grep -v "^#" $(top_builddir)/src/libxc_s.f90 > $(top_builddir)/src/libxc_s.f91; \ mv -f $(top_builddir)/src/libxc_s.f91 $(top_builddir)/src/libxc_s.f90; \ fi # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: libxc-2.0.2/src/gga_x_2d_b86.c0000644000100100017530000000346412167202377012627 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include "util.h" #define XC_GGA_X_2D_B86 128 /* Becke 86 Xalfa,beta,gamma */ static inline void func(const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT beta=0.002105, gamma=0.000119; FLOAT f1, f2, df1, df2, d2f1, d2f2; f1 = 1.0 + beta*x*x; f2 = 1.0 + gamma*x*x; *f = f1/f2; if(order < 1) return; df1 = 2.0*beta*x; df2 = 2.0*gamma*x; *dfdx = (df1*f2 - f1*df2)/(f2*f2); if(order < 2) return; d2f1 = 2.0*beta; d2f2 = 2.0*gamma; *d2fdx2 = (2.0*f1*df2*df2 + d2f1*f2*f2 - f2*(2.0*df1*df2 + f1*d2f2))/(f2*f2*f2); } #define XC_DIMENSIONS 2 #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_2d_b86) = { XC_GGA_X_2D_B86, XC_EXCHANGE, "Becke 86 in 2D", XC_FAMILY_GGA, "G Vilhena and MAL Marques, unpublished\n" "AD Becke, J. Chem. Phys 84, 4524 (1986)", XC_FLAGS_2D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-18, 0.0, 1e-32, NULL, NULL, NULL, work_gga_x }; libxc-2.0.2/src/mgga_x_pkzb.c0000644000100100017530000000450412167202400012745 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_MGGA_X_PKZB 213 /* Perdew, Kurth, Zupan, and Blaha */ static const FLOAT kappa = 0.804; static void Eq_14(FLOAT pp, FLOAT qt, int order, FLOAT *xx, FLOAT *dxxdpp, FLOAT *dxxdqt) { static const FLOAT DD = 0.113, a1 = 10.0/81.0, a2 = 146.0/2025.0, a3 = -73.0/405.0, a4 = 0.131957187845257783631757384393; /* DD + 100.0/(81.0*81.0*kappa); */ *xx = a1*pp + a2*qt*qt + a3*qt*pp + a4*pp*pp; if(order < 1) return; *dxxdpp = a1 + a3*qt + 2.0*a4*pp; *dxxdqt = 2.0*a2*qt + a3*pp; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT x2s2, pp, rr, qt, xx, dxxdpp, dxxdqt; FLOAT kpxx, k2, dqtdrr, dqtdpp, dfdxx; x2s2 = X2S*X2S; k2 = kappa*kappa; pp = x2s2*r->x*r->x; rr = x2s2*r->t; qt = 6.0*rr - 9.0/20.0 - pp/12.0; Eq_14(pp, qt, r->order, &xx, &dxxdpp, &dxxdqt); kpxx = kappa + xx; r->f = 1.0 + kappa - k2/kpxx; if(r->order < 1) return; dqtdrr = 6.0; dqtdpp = -1.0/12.0; dfdxx = k2/(kpxx*kpxx); r->dfdx = dfdxx*(dxxdpp + dxxdqt*dqtdpp)*2.0*x2s2*r->x; r->dfdt = dfdxx*dxxdqt*dqtdrr*x2s2; r->dfdu = 0.0; if(r->order < 2) return; } #include "work_mgga_x.c" XC(func_info_type) XC(func_info_mgga_x_pkzb) = { XC_MGGA_X_PKZB, XC_EXCHANGE, "Perdew, Kurth, Zupan, and Blaha", XC_FAMILY_MGGA, "JP Perdew, S Kurth, A Zupan, and P. Blaha, Phys. Rev. Lett. 82, 2544-2547 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC, 1e-32, 1e-32, 1e-32, 1e-32, NULL, NULL, NULL, NULL, work_mgga_x, }; libxc-2.0.2/src/gga_c_p86.c0000644000100100017530000001200012167202377012215 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Implements Perdew 86 Generalized Gradient Approximation correlation functional. ************************************************************************/ #define XC_GGA_C_P86 132 /* Perdew 86 */ static void gga_c_p86_init(XC(func_type) *p) { p->n_func_aux = 1; p->func_aux = (XC(func_type) **) malloc(1*sizeof(XC(func_type) *)); p->func_aux[0] = (XC(func_type) *) malloc( sizeof(XC(func_type))); XC(func_init)(p->func_aux[0], XC_LDA_C_PZ, p->nspin); } static inline void func(const XC(func_type) *p, XC(gga_work_c_t) *r) { static const FLOAT alpha = 0.023266, beta = 7.389e-6, gamma = 8.723, delta = 0.472; static const FLOAT aa = 0.001667, bb = 0.002568; static const FLOAT ftilde = 1.745*0.11; FLOAT rsconv, x1, dx1drs, dx1dxt, d2x1drs2, d2x1drsxt; FLOAT f1, f2, H, df1, df2, dHdx1, dHdrs, d2f1, d2f2, d2Hdrs2, d2Hdx12, d2Hdrsx1; FLOAT DD, dDDdzeta, d2DDdzeta2, CC, CCinf, dCCdrs, d2CCdrs2; FLOAT Phi, dPhidx1, dPhidrs, d2Phidrs2, d2Phidrsx1; XC(lda_work_t) pw; rsconv = POW(4.0*M_PI/3.0, 1.0/6.0); pw.order = r->order; pw.rs[0] = SQRT(r->rs); pw.rs[1] = r->rs; pw.rs[2] = r->rs*r->rs; pw.zeta = r->zeta; XC(lda_c_pz_func)(p->func_aux[0], &pw); /* Equation [1].(4) */ DD = SQRT(POW(1.0 + r->zeta, 5.0/3.0) + POW(1.0 - r->zeta, 5.0/3.0))/M_SQRT2; /* Equation [1].(6) */ f1 = bb + alpha*r->rs + beta*pw.rs[2]; f2 = 1.0 + gamma*r->rs + delta*pw.rs[2] + 1.0e4*beta*r->rs*pw.rs[2]; CC = aa + f1/f2; CCinf = aa + bb; /* Equation [1].(9) */ x1 = r->xt/(rsconv*pw.rs[0]); Phi = ftilde*(CCinf/CC)*x1; /* Equation [1].(8) */ H = x1*x1*exp(-Phi)*CC/DD; r->f = pw.zk + H; if(r->order < 1) return; dDDdzeta = 5.0/(3.0*4.0*DD)*(POW(1.0 + r->zeta, 2.0/3.0) - POW(1.0 - r->zeta, 2.0/3.0)); df1 = alpha + 2.0*beta*r->rs; df2 = gamma + 2.0*delta*r->rs + 3.0e4*beta*pw.rs[2]; dCCdrs = (df1*f2 - f1*df2)/(f2*f2); dx1drs = -r->xt/(2.0*rsconv*r->rs*pw.rs[0]); dx1dxt = 1.0/(rsconv*pw.rs[0]); dPhidx1 = ftilde*(CCinf/CC); dPhidrs = -dCCdrs*Phi/CC; dHdx1 = x1*exp(-Phi)*CC/DD*(2.0 - x1*dPhidx1); dHdrs = x1*x1*exp(-Phi)/DD*(dCCdrs - dPhidrs*CC); r->dfdrs = pw.dedrs + dHdrs + dHdx1*dx1drs; r->dfdz = pw.dedz - H*dDDdzeta/DD; r->dfdxt = dHdx1*dx1dxt; r->dfdxs[0] = 0.0; r->dfdxs[1] = 0.0; if(r->order < 2) return; d2DDdzeta2 = 0.0; if(r->zeta < 1.0) d2DDdzeta2 += POW(1.0 - r->zeta, -1.0/3.0); if(r->zeta > -1.0) d2DDdzeta2 += POW(1.0 + r->zeta, -1.0/3.0); d2DDdzeta2 = -dDDdzeta*dDDdzeta/DD + 10.0/(36.0*DD)*d2DDdzeta2; d2f1 = 2.0*beta; d2f2 = 2.0*delta + 6.0e4*beta*r->rs; d2CCdrs2 = (f2*(d2f1*f2 - f1*d2f2) - 2.0*df2*(df1*f2 - f1*df2))/(f2*f2*f2); d2Phidrs2 = -(d2CCdrs2*Phi + dCCdrs*dPhidrs - dCCdrs*dCCdrs*Phi/CC)/CC; d2Phidrsx1 = -dCCdrs*dPhidx1/CC; d2x1drs2 = 3.0*r->xt/(4.0*rsconv*pw.rs[2]*pw.rs[0]); d2x1drsxt = -1.0/(2.0*rsconv*r->rs*pw.rs[0]); d2Hdx12 = exp(-Phi)*CC/DD*(2.0 + x1*dPhidx1*(x1*dPhidx1 - 4.0)); d2Hdrs2 = x1*x1*exp(-Phi)/DD*(d2CCdrs2 - d2Phidrs2*CC - dPhidrs*(2.0*dCCdrs - dPhidrs*CC)); d2Hdrsx1 = x1*exp(-Phi)/DD*((dCCdrs - CC*dPhidrs)*(2.0 - x1*dPhidx1) - CC*x1*d2Phidrsx1); r->d2fdrs2 = pw.d2edrs2 + d2Hdrs2 + 2.0*d2Hdrsx1*dx1drs + d2Hdx12*dx1drs*dx1drs + dHdx1*d2x1drs2; r->d2fdrsz = pw.d2edrsz - (dHdrs + dHdx1*dx1drs)*dDDdzeta/DD; r->d2fdrsxt = d2Hdrsx1*dx1dxt + d2Hdx12*dx1drs*dx1dxt + dHdx1*d2x1drsxt; r->d2fdrsxs[0] = 0.0; r->d2fdrsxs[1] = 0.0; r->d2fdz2 = pw.d2edz2 - H*(d2DDdzeta2*DD - 2.0*dDDdzeta*dDDdzeta)/(DD*DD); r->d2fdzxt = -dHdx1*dx1dxt*dDDdzeta/DD; r->d2fdzxs[0] = 0.0; r->d2fdzxs[1] = 0.0; r->d2fdxt2 = d2Hdx12*dx1dxt*dx1dxt; r->d2fdxtxs[0] = 0.0; r->d2fdxtxs[1] = 0.0; r->d2fdxs2[0] = 0.0; r->d2fdxs2[1] = 0.0; r->d2fdxs2[2] = 0.0; } #include "work_gga_c.c" const XC(func_info_type) XC(func_info_gga_c_p86) = { XC_GGA_C_P86, XC_CORRELATION, "Perdew 86", XC_FAMILY_GGA, "JP Perdew, Phys. Rev. B 33, 8822 (1986)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_c_p86_init, NULL, NULL, work_gga_c }; libxc-2.0.2/src/gga_x_rpbe.c0000644000100100017530000000463612167202400012560 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_GGA_X_RPBE 117 /* Hammer, Hansen & Norskov (PBE-like) */ typedef struct{ FLOAT kappa, mu; } gga_x_rpbe_params; static void gga_x_rpbe_init(XC(func_type) *p) { assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(gga_x_rpbe_params)); /* same parameters as standard PBE */ XC(gga_x_rpbe_set_params)(p, 0.8040, 0.2195149727645171); } void XC(gga_x_rpbe_set_params)(XC(func_type) *p, FLOAT kappa, FLOAT mu) { gga_x_rpbe_params *params; assert(p != NULL && p->params != NULL); params = (gga_x_rpbe_params *) (p->params); params->kappa = kappa; params->mu = mu; } /* RPBE: see PBE for more details */ void XC(gga_x_rpbe_enhance) (const XC(func_type) *p, int order, FLOAT x, FLOAT *f, FLOAT *dfdx, FLOAT *d2fdx2) { FLOAT kappa, mu, f0, df0, d2f0; assert(p->params != NULL); kappa = ((gga_x_rpbe_params *) (p->params))->kappa; mu = ((gga_x_rpbe_params *) (p->params))->mu*X2S*X2S; f0 = exp(-mu*x*x/kappa); *f = 1.0 + kappa*(1.0 - f0); if(order < 1) return; df0 = -2.0*x*mu/kappa*f0; *dfdx = -kappa*df0; if(order < 2) return; d2f0 = -2.0*mu/kappa*f0*(1.0 - 2.0*x*x*mu/kappa); *d2fdx2 = -kappa*d2f0; } #define func XC(gga_x_rpbe_enhance) #include "work_gga_x.c" const XC(func_info_type) XC(func_info_gga_x_rpbe) = { XC_GGA_X_RPBE, XC_EXCHANGE, "Hammer, Hansen, and Nørskov", XC_FAMILY_GGA, "B Hammer, LB Hansen and JK Nørskov, Phys. Rev. B 59, 7413 (1999)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_x_rpbe_init, NULL, NULL, work_gga_x }; libxc-2.0.2/src/mgga_x_tpss.c0000644000100100017530000002240412167202400012767 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /************************************************************************ Implements Perdew, Tao, Staroverov & Scuseria meta-Generalized Gradient Approximation. Exchange part ************************************************************************/ #define XC_MGGA_X_TPSS 202 /* Perdew, Tao, Staroverov & Scuseria exchange */ #define XC_MGGA_X_REVTPSS 212 /* revised Perdew, Tao, Staroverov & Scuseria exchange */ typedef struct{ int func; FLOAT b, c, e, kappa, mu; } mgga_x_tpss_params; static void mgga_x_tpss_init(XC(func_type) *p) { mgga_x_tpss_params *params; assert(p!=NULL && p->params == NULL); p->params = malloc(sizeof(mgga_x_tpss_params)); params = (mgga_x_tpss_params *)p->params; /* value of beta in standard Becke 88 functional */ switch(p->info->number){ case XC_MGGA_X_TPSS: params->func = p->func = 0; params->b = 0.40; params->c = 1.59096; params->e = 1.537; params->kappa = 0.804; params->mu = 0.21951; break; case XC_MGGA_X_REVTPSS: params->func = p->func = 1; params->b = 0.40; params->c = 2.35203946; params->e = 2.16769874; params->kappa = 0.804; params->mu = 0.14; break; default: fprintf(stderr, "Internal error in mgga_x_tpss\n"); exit(1); } } /* This is Equation (7) from the paper and its derivatives */ static void x_tpss_7(mgga_x_tpss_params *params, int order, FLOAT p, FLOAT z, FLOAT *qb, FLOAT *dqbdp, FLOAT *dqbdz, FLOAT *d2qbdp2, FLOAT *d2qbdpz, FLOAT *d2qbdz2) { FLOAT a1, a2, a2_3, a2_5, h1, h2; FLOAT alpha, dalphadp, dalphadz, dqbdalpha; FLOAT d2alphadpz, d2alphadz2, dqb2dalpha2; /* Eq. (8) */ a1 = (1.0 - z)/z; h1 = 5.0/3.0; alpha = h1*a1*p; /* Eq. (7) */ a2 = SQRT(1.0 + params->b*alpha*(alpha - 1.0)); h2 = 9.0/20.0; *qb = h2*(alpha - 1.0)/a2 + 2.0*p/3.0; if(order < 1) return; /* And now the derivatives */ /* Eq. (8) */ dalphadp = h1*a1; dalphadz = -h1*p/(z*z); a2_3 = a2*a2*a2; dqbdalpha = h2*(1.0 + 0.5*params->b*(alpha - 1.0))/a2_3; *dqbdp = dqbdalpha*dalphadp + 2.0/3.0; *dqbdz = dqbdalpha*dalphadz; if(order < 2) return; /* Eq. (8) */ d2alphadpz = -h1/(z*z); d2alphadz2 = -2.0*dalphadz/z; a2_5 = a2*a2*a2_3; dqb2dalpha2 = -h2*params->b/(4.0*a2_5)* (-8.0 + 3.0*params->b + 12.0*alpha - 7.0*alpha*params->b + 4*alpha*alpha*params->b); *d2qbdp2 = dqb2dalpha2*dalphadp*dalphadp; *d2qbdpz = dqb2dalpha2*dalphadp*dalphadz + dqbdalpha*d2alphadpz; *d2qbdz2 = dqb2dalpha2*dalphadz*dalphadz + dqbdalpha*d2alphadz2; } /* Equation (10) in all it's glory */ static void x_tpss_10(mgga_x_tpss_params *params, int order, FLOAT p, FLOAT z, FLOAT *x, FLOAT *dxdp, FLOAT *dxdz, FLOAT *d2xdp2, FLOAT *d2xdpz, FLOAT *d2xdz2) { FLOAT x1, dxdp1, dxdz1, d2xdp1, d2xdpz1, d2xdz1; FLOAT aux1, aux2, z2, p2; FLOAT qb, dqbdp, dqbdz, d2qbdp2, d2qbdpz, d2qbdz2; FLOAT a1, a1_2, a2, a3, h3, a4, a5, a6, d1, d1_2; /* Equation 7 */ dqbdp = dqbdz = 0.0; x_tpss_7(params, order, p, z, &qb, &dqbdp, &dqbdz, &d2qbdp2, &d2qbdpz, &d2qbdz2); z2 = z*z; p2 = p*p; aux1 = 10.0/81.0; aux2 = 9.0/25.0; /* first we handle the numerator */ x1 = 0.0; a1 = 1.0 + z2; /* first term */ a1_2 = a1*a1; if(params->func == 0) /* TPSS */ x1 += (aux1 + params->c*z2/a1_2)*p; else if(params->func == 1) /* revTPSS */ x1 += (aux1 + params->c*z*z2/a1_2)*p; a2 = 146.0/2025.0; /* second term */ x1 += a2*qb*qb; a3 = SQRT(0.5*(aux2*z2 + p2)); /* third term */ h3 = -73.0/405; x1 += h3*qb*a3; a4 = aux1*aux1/params->kappa; /* forth term */ x1 += a4*p2; a5 = 2.0*SQRT(params->e)*aux1*aux2; /* fifth term */ x1 += a5*z2; a6 = params->e*params->mu; /* sixth term */ x1 += a6*p*p2; d1 = 1.0 + SQRT(params->e)*p; /* denominator */ d1_2 = d1*d1; *x = x1/d1_2; if(order < 1) return; /* the derivatives */ dxdp1 = dxdz1 = 0.0; if(params->func == 0){ /* TPSS */ dxdp1 += aux1 + params->c*z2/a1_2; /* first term */ dxdz1 += 2.0*params->c*z*(1.0 - z2)*p/(a1*a1_2); }else if(params->func == 1){ /* revTPSS */ dxdp1 += aux1 + params->c*z*z2/a1_2; /* first term */ dxdz1 += params->c*z2*(3.0 - z2)*p/(a1*a1_2); } dxdp1 += 2.0*a2*qb*dqbdp; /* second term */ dxdz1 += 2.0*a2*qb*dqbdz; dxdp1 += h3*(a3*dqbdp + 0.5*qb*p/a3); /* third term */ dxdz1 += h3*(a3*dqbdz + 0.5*qb*aux2*z/a3); dxdp1 += a4*2.0*p; /* forth term */ dxdz1 += a5*2.0*z; /* fifth term */ dxdp1 += a6*3.0*p2; /* sixth term */ *dxdp = (dxdp1*d1 - 2.0*SQRT(params->e)*x1)/(d1*d1_2); /* denominator */ *dxdz = dxdz1/d1_2; if(order < 2) return; d2xdp1 = d2xdz1 = d2xdpz1 = 0.0; if(params->func == 0){ /* TPSS */ d2xdpz1+= 2.0*params->c*z*(1.0 - z2)/(a1*a1_2); /* first term */ d2xdz1 += 2.0*params->c*p*(1.0 - 8.0*z2 + 3.0*z2*z2)/(a1_2*a1_2); }else if(params->func == 1){ /* revTPSS */ d2xdpz1+= params->c*z2*(3.0 - z2)/(a1*a1_2); /* first term */ d2xdz1 += 2.0*params->c*p*z*(3.0 - 8.0*z2 + z2*z2)/(a1_2*a1_2); } d2xdp1 += 2.0*a2*(dqbdp*dqbdp + qb*d2qbdp2); /* second term */ d2xdpz1+= 2.0*a2*(dqbdp*dqbdz + qb*d2qbdpz); d2xdz1 += 2.0*a2*(dqbdz*dqbdz + qb*d2qbdz2); /* third term */ d2xdp1 += h3*( aux2*z2*qb + (p2 + aux2*z2)*(2.0*p*dqbdp + (p2 + aux2*z2)*d2qbdp2))/(4.0*a3*a3*a3); d2xdpz1+= h3*(-aux2*p*z*qb + (p2 + aux2*z2)*(aux2*z*dqbdp + p*dqbdz + (p2 + aux2*z2)*d2qbdpz))/(4.0*a3*a3*a3); d2xdz1 += h3*( aux2*p2*qb + (p2 + aux2*z2)*(2.0*aux2*z*dqbdz + (p2 + aux2*z2)*d2qbdz2))/(4.0*a3*a3*a3); d2xdp1 += a4*2.0; /* forth term */ d2xdz1 += a5*2.0; /* fifth term */ d2xdp1 += a6*6.0*p; /* sixth term */ *d2xdp2 = (6.0*params->e*x1 + d1*(-4.0*SQRT(params->e)*dxdp1 + d1*d2xdp1))/(d1_2*d1_2); *d2xdpz = (d2xdpz1*d1 - 2.0*SQRT(params->e)*dxdz1)/(d1*d1_2); *d2xdz2 = d2xdz1/d1_2; } static void func(const XC(func_type) *pt, XC(mgga_work_x_t) *r) { FLOAT ss, pp, xx, a1, a1_2, zz; FLOAT dxxdp, dxxdz, d2xxdp2, d2xxdpz, d2xxdz2; FLOAT dpdx, dzdx, dzdt, d2pdx2, d2zdx2, d2zdxt, d2zdt2; mgga_x_tpss_params *params; params = (mgga_x_tpss_params *)pt->params; ss = X2S*r->x; pp = ss*ss; zz = r->x*r->x/(8.0*r->t); /* Eq. 10 */ x_tpss_10(params, r->order, pp, zz, &xx, &dxxdp, &dxxdz, &d2xxdp2, &d2xxdpz, &d2xxdz2); /* Eq. (5) */ a1 = params->kappa/(params->kappa + xx); a1_2 = a1*a1; r->f = 1.0 + params->kappa*(1.0 - a1); if(r->order < 1) return; dpdx = 2.0*ss*X2S; dzdx = r->x/(4.0*r->t); dzdt = -zz/r->t; r->dfdx = a1_2*(dxxdp*dpdx + dxxdz*dzdx); r->dfdt = a1_2*dxxdz*dzdt; r->dfdu = 0.0; if(r->order < 2) return; d2pdx2 = 2.0*X2S*X2S; d2zdx2 = 1.0/(4.0*r->t); d2zdxt = -dzdx/r->t; d2zdt2 = -2.0*dzdt/r->t; r->d2fdx2 = -2.0*(r->dfdx)*(r->dfdx)/(params->kappa*a1) + a1_2*(d2xxdp2*dpdx*dpdx + 2.0*d2xxdpz*dpdx*dzdx + dxxdp*d2pdx2 + d2xxdz2*dzdx*dzdx + dxxdz*d2zdx2); r->d2fdt2 = -2.0*(r->dfdt)*(r->dfdt)/(params->kappa*a1) + a1_2*(d2xxdz2*dzdt*dzdt + dxxdz*d2zdt2); r->d2fdxt = -2.0*a1*(r->dfdx)*dxxdz*dzdt/params->kappa + a1_2*(d2xxdpz*dpdx*dzdt + d2xxdz2*dzdx*dzdt + dxxdz*d2zdxt); } #include "work_mgga_x.c" XC(func_info_type) XC(func_info_mgga_x_tpss) = { XC_MGGA_X_TPSS, XC_EXCHANGE, "Tao, Perdew, Staroverov & Scuseria", XC_FAMILY_MGGA, "J Tao, JP Perdew, VN Staroverov, and G Scuseria, Phys. Rev. Lett. 91, 146401 (2003)\n" "JP Perdew, J Tao, VN Staroverov, and G Scuseria, J. Chem. Phys. 120, 6898 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_tpss_init, NULL, NULL, NULL, work_mgga_x, }; XC(func_info_type) XC(func_info_mgga_x_revtpss) = { XC_MGGA_X_REVTPSS, XC_EXCHANGE, "revised Tao, Perdew, Staroverov & Scuseria", XC_FAMILY_MGGA, "JP Perdew, A Ruzsinszky, GI Csonka, LA Constantin, and J Sun, Phys. Rev. Lett. 103, 026403 (2009)\n" "JP Perdew, A Ruzsinszky, GI Csonka, LA Constantin, and J Sun, Phys. Rev. Lett. 106, 179902(E) (2011)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 1e-32, 1e-32, mgga_x_tpss_init, NULL, NULL, NULL, work_mgga_x, }; libxc-2.0.2/src/lda_k_tf.c0000644000100100017530000000671512167202400012226 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_LDA_K_TF 50 /* Thomas-Fermi kinetic energy functional */ #define XC_LDA_K_LP 51 /* Lee and Parr Gaussian ansatz */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { FLOAT ax, fz, dfz, d2fz, d3fz; switch(p->info->number){ case XC_LDA_K_LP:\ /* 3*M_PI/2^(5/3) * (3/4 pi)^(2/3) = 3*M_PI*POW(3/(8*M_PI), 2/3)*/ ax = 1.142427709758666675644309251677891925671; break; case XC_LDA_K_TF: /* 3/10*(3*M_PI^2)^(2/3) * (3/4 pi)^(2/3) = 3/10*POW(9*M_PI/4, 2/3) */ ax = 1.104950565705860002098832079519635692942; break; } r->zk = ax/r->rs[2]; if(p->nspin == XC_POLARIZED){ fz = 0.5*(POW(1.0 + r->zeta, 5.0/3.0) + POW(1.0 - r->zeta, 5.0/3.0)); r->zk *= fz; } if(r->order < 1) return; r->dedrs = -2.0*ax/(r->rs[1]*r->rs[2]); if(p->nspin == XC_POLARIZED){ dfz = 5.0/(2.0*3.0)*(POW(1.0 + r->zeta, 2.0/3.0) - POW(1.0 - r->zeta, 2.0/3.0)); r->dedrs *= fz; r->dedz = ax/r->rs[2]*dfz; } if(r->order < 2) return; r->d2edrs2 = 2.0*3.0*ax/(r->rs[2]*r->rs[2]); if(p->nspin == XC_POLARIZED){ if(ABS(r->zeta) == 1.0) d2fz = FLT_MAX; else d2fz = 10.0/(2.0*9.0)*(1.0/CBRT(1.0 + r->zeta) + 1.0/CBRT(1.0 - r->zeta)); r->d2edrs2 *= fz; r->d2edrsz = -2.0*ax/(r->rs[1]*r->rs[2])*dfz; r->d2edz2 = ax/r->rs[2] *d2fz; } if(r->order < 3) return; r->d3edrs3 = -2.0*3.0*4.0*ax/(r->rs[1]*r->rs[2]*r->rs[2]); if(p->nspin == XC_POLARIZED){ if(ABS(r->zeta) == 1.0) d3fz = FLT_MAX; else d3fz = -10.0/(2.0*27.0)*(POW(1.0 + r->zeta, -4.0/3.0) - POW(1.0 - r->zeta, -4.0/3.0)); r->d3edrs3 *= fz; r->d3edrs2z = 2.0*3.0*ax/(r->rs[2]*r->rs[2])*dfz; r->d3edrsz2 = -2.0*ax/(r->rs[1]*r->rs[2])*d2fz; r->d3edz3 = ax/r->rs[2] *d3fz; } } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_k_tf) = { XC_LDA_K_TF, XC_KINETIC, "Thomas-Fermi kinetic energy", XC_FAMILY_LDA, "LH Thomas, Proc. Cambridge Phil. Soc. 23, 542-548 (1927)\n" "E Fermi. Rend. Accad. Naz. Lincei 6, 602-607 (1927)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, NULL, NULL, work_lda }; const XC(func_info_type) XC(func_info_lda_k_lp) = { XC_LDA_K_LP, XC_KINETIC, "Lee and Parr Gaussian ansatz for the kinetic energy", XC_FAMILY_LDA, "CL and RG Parr, Phys. Rev. A 35, 2377-2383 (1987)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-29, 0.0, 0.0, 1e-32, NULL, NULL, work_lda }; libxc-2.0.2/src/util.c0000644000100100017530000000521712167202400011434 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" /* this function converts the spin-density into total density and relative magnetization */ /* inline */ void XC(rho2dzeta)(int nspin, const FLOAT *rho, FLOAT *d, FLOAT *zeta) { if(nspin==XC_UNPOLARIZED){ *d = max(rho[0], 0.0); *zeta = 0.0; }else{ *d = rho[0] + rho[1]; if(*d > 0.0){ *zeta = (rho[0] - rho[1])/(*d); *zeta = min(*zeta, 1.0); *zeta = max(*zeta, -1.0); }else{ *d = 0.0; *zeta = 0.0; } } } /* inline */ void XC(fast_fzeta)(const FLOAT x, const int nspin, const int order, FLOAT * fz){ FLOAT aa, bb, aa2, bb2; if(nspin != XC_UNPOLARIZED){ aa = CBRT(1.0 + x); bb = CBRT(1.0 - x); aa2 = aa*aa; bb2 = bb*bb; fz[0] = (aa2*aa2 + bb2*bb2 - 2.0)/FZETAFACTOR; if(order < 1) return; fz[1] = (aa - bb)*(4.0/3.0)/FZETAFACTOR; if(order < 2) return; fz[2] = ((4.0/9.0)/FZETAFACTOR)*(ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -2.0/3.0) + pow(1.0 - (x), -2.0/3.0))); if(order < 3) return; fz[3] = (-(8.0/27.0)/FZETAFACTOR)*(ABS(x)==1.0 ? (FLT_MAX) : (pow(1.0 + (x), -5.0/3.0) - pow(1.0 - (x), -5.0/3.0))); } else { fz[0] = 0.0; fz[1] = 0.0; fz[2] = (8.0/9.0)/FZETAFACTOR; fz[3] = 0.0; } } /* initializes the mixing */ void XC(mix_init)(XC(func_type) *p, int n_funcs, const int *funcs_id, const FLOAT *mix_coef) { int ii; assert(p != NULL); assert(p->func_aux == NULL && p->mix_coef == NULL); /* allocate structures needed for */ p->n_func_aux = n_funcs; p->mix_coef = (FLOAT *) malloc(n_funcs*sizeof(FLOAT)); p->func_aux = (XC(func_type) **) malloc(n_funcs*sizeof(XC(func_type) *)); for(ii=0; iimix_coef[ii] = mix_coef[ii]; p->func_aux[ii] = (XC(func_type) *) malloc(sizeof(XC(func_type))); XC(func_init) (p->func_aux[ii], funcs_id[ii], p->nspin); } } libxc-2.0.2/src/hyb_gga_xc_o3lyp.c0000644000100100017530000000517512167202400013702 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include #include #include "util.h" #define XC_HYB_GGA_XC_O3LYP 404 /* hybrid using the optx functional */ #define XC_HYB_GGA_XC_X3LYP 411 /* maybe the best hybrid */ /*************************************************************/ static void gga_xc_o3lyp_init(XC(func_type) *p) { const FLOAT a0 = 0.1161, b0 = 0.9262, ax = 0.8133, ac = 0.81; static int funcs_id [4] = {XC_LDA_X, XC_GGA_X_OPTX, XC_LDA_C_VWN, XC_GGA_C_LYP}; FLOAT funcs_coef[4]; funcs_coef[0] = b0 - ax; funcs_coef[1] = ax; funcs_coef[2] = 1.0 - ac; funcs_coef[3] = ac; XC(mix_init)(p, 4, funcs_id, funcs_coef); XC(lda_c_vwn_set_params)(p->func_aux[2], 1); p->cam_alpha = a0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_o3lyp) = { XC_HYB_GGA_XC_O3LYP, XC_EXCHANGE_CORRELATION, "O3LYP", XC_FAMILY_HYB_GGA, "AJ Cohen, NC Handy, Mol. Phys. 99 607 (2001)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_o3lyp_init, NULL, NULL, NULL }; /*************************************************************/ static void gga_xc_x3lyp_init(XC(func_type) *p) { const FLOAT a1=0.675, a2=0.235; const FLOAT a0=0.218, ax=0.709, ac=0.871; static int funcs_id[5] = {XC_LDA_X, XC_GGA_X_B88, XC_GGA_X_PW91, XC_LDA_C_VWN_RPA, XC_GGA_C_LYP}; FLOAT funcs_coef[5]; funcs_coef[0] = 1.0 - a0 - ax*(a1 + a2);; funcs_coef[1] = ax*a1; funcs_coef[2] = ax*a2; funcs_coef[3] = 1.0 - ac; funcs_coef[4] = ac; XC(mix_init)(p, 5, funcs_id, funcs_coef); p->cam_alpha = a0; } const XC(func_info_type) XC(func_info_hyb_gga_xc_x3lyp) = { XC_HYB_GGA_XC_X3LYP, XC_EXCHANGE_CORRELATION, "X3LYP", XC_FAMILY_HYB_GGA, "X Xu, WA Goddard, III, PNAS 101, 2673 (2004)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC, 1e-32, 1e-32, 0.0, 1e-32, gga_xc_x3lyp_init, NULL, NULL, NULL }; libxc-2.0.2/src/lda_c_gombas.c0000644000100100017530000000430012167202400013041 00000000000000/* Copyright (C) 2006-2007 M.A.L. Marques This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #include #include "util.h" /************************************************************************ Wigner's parametrization from the low density limit ************************************************************************/ #define XC_LDA_C_GOMBAS 24 /* Gombas parametrization */ static inline void func(const XC(func_type) *p, XC(lda_work_t) *r) { static FLOAT a1=-0.0357, a2=0.0562, b1=-0.0311, b2=2.39; FLOAT t1, t2, cnst_rs, x; cnst_rs = CBRT(4.0*M_PI/3.0); x = cnst_rs*r->rs[1]; t1 = 1.0 + a2*x; t2 = x + b2; r->zk = a1/t1 + b1*log(t2/x); if(r->order < 1) return; r->dedrs = -a1*a2/(t1*t1) - b1*b2/(x*t2); r->dedrs*= cnst_rs; r->dedz = 0.0; if(r->order < 2) return; r->d2edrs2 = 2.0*a1*a2*a2/(t1*t1*t1) + b1*(1.0/(x*x) - 1.0/(t2*t2)); r->d2edrs2*= cnst_rs*cnst_rs; r->d2edrsz = r->d2edz2 = 0.0; if(r->order < 3) return; r->d3edrs3 = -6*a1*a2*a2*a2/(t1*t1*t1*t1) - 2.0*b1/(x*x*x) + 2.0*b1/(t2*t2*t2); r->d3edrs3*= cnst_rs*cnst_rs*cnst_rs; r->d3edrs2z = r->d3edrsz2 = r->d3edz3 = 0.0; } #include "work_lda.c" const XC(func_info_type) XC(func_info_lda_c_gombas) = { XC_LDA_C_GOMBAS, XC_CORRELATION, "Gombas", XC_FAMILY_LDA, "P. Gombas, Pseudopotentiale (Springer-Verlag, Wien, New York, 1967)", XC_FLAGS_3D | XC_FLAGS_HAVE_EXC | XC_FLAGS_HAVE_VXC | XC_FLAGS_HAVE_FXC | XC_FLAGS_HAVE_KXC, 1e-32, 0.0, 0.0, 1e-32, NULL, /* init */ NULL, /* end */ work_lda, /* lda */ }; libxc-2.0.2/xc_version.h0000644000100100017530000000171412167212341012057 00000000000000/* Copyright (C) 2012 M.A.L. Marques, M. Oliveira This program is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 3 of the License, or (at your option) any later version. This program is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this program; if not, write to the Free Software Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA 02110-1301 USA */ #ifndef _XC_VERSION_H #define _XC_VERSION_H #ifdef __cplusplus extern "C" { #endif #define XC_VERSION "2.0.2" #define XC_MAJOR_VERSION 2 #define XC_MINOR_VERSION 0 #ifdef __cplusplus } #endif #endif libxc-2.0.2/config.h.in0000644000100100017530000000735312167212343011561 00000000000000/* config.h.in. Generated from configure.ac by autoheader. */ /* The C type of a Fortran integer */ #undef CC_FORTRAN_INT /* Define to one of `_getb67', `GETB67', `getb67' for Cray-2 and Cray-YMP systems. This function is required for `alloca.c' support on those systems. */ #undef CRAY_STACKSEG_END /* Define to 1 if using `alloca.c'. */ #undef C_ALLOCA /* compiler supports line-number lines */ #undef F90_ACCEPTS_LINE_NUMBERS /* Define to dummy `main' function (if any) required to link to the Fortran libraries. */ #undef FC_DUMMY_MAIN /* Define if F77 and FC dummy `main' functions are identical. */ #undef FC_DUMMY_MAIN_EQ_F77 /* Define to a macro mangling the given C identifier (in lower and upper case), which must not contain underscores, for linking with Fortran. */ #undef FC_FUNC /* As FC_FUNC, but for C identifiers containing underscores. */ #undef FC_FUNC_ /* The size of a Fortran integer */ #undef FC_INTEGER_SIZE /* Define to 1 if you have `alloca', as a function or macro. */ #undef HAVE_ALLOCA /* Define to 1 if you have and it should be used (not on Ultrix). */ #undef HAVE_ALLOCA_H /* libm includes cbrt */ #undef HAVE_CBRT /* libm includes cbrtf */ #undef HAVE_CBRTF /* Define to 1 if you have the header file. */ #undef HAVE_DLFCN_H /* libm includes feenableexcept */ #undef HAVE_FEENABLEEXCEPT /* Defined if libxc is compiled with fortran support */ #undef HAVE_FORTRAN /* Define to 1 if you have the header file. */ #undef HAVE_INTTYPES_H /* Define to 1 if you have the header file. */ #undef HAVE_MEMORY_H /* libm includes sqrtf */ #undef HAVE_SQRTF /* Define to 1 if you have the header file. */ #undef HAVE_STDINT_H /* Define to 1 if you have the header file. */ #undef HAVE_STDLIB_H /* Define to 1 if you have the header file. */ #undef HAVE_STRINGS_H /* Define to 1 if you have the header file. */ #undef HAVE_STRING_H /* Define to 1 if you have the header file. */ #undef HAVE_SYS_STAT_H /* Define to 1 if you have the header file. */ #undef HAVE_SYS_TYPES_H /* Define to 1 if you have the header file. */ #undef HAVE_UNISTD_H /* compiler supports long lines */ #undef LONG_LINES /* Define to the sub-directory in which libtool stores uninstalled libraries. */ #undef LT_OBJDIR /* Define to 1 if your C compiler doesn't accept -c and -o together. */ #undef NO_MINUS_C_MINUS_O /* Name of package */ #undef PACKAGE /* Define to the address where bug reports for this package should be sent. */ #undef PACKAGE_BUGREPORT /* Define to the full name of this package. */ #undef PACKAGE_NAME /* Define to the full name and version of this package. */ #undef PACKAGE_STRING /* Define to the one symbol short name of this package. */ #undef PACKAGE_TARNAME /* Define to the home page for this package. */ #undef PACKAGE_URL /* Define to the version of this package. */ #undef PACKAGE_VERSION /* The size of `void*', as computed by sizeof. */ #undef SIZEOF_VOIDP /* If using the C implementation of alloca, define if you know the direction of stack growth for your system; otherwise it will be automatically deduced at runtime. STACK_DIRECTION > 0 => grows toward higher addresses STACK_DIRECTION < 0 => grows toward lower addresses STACK_DIRECTION = 0 => direction of growth unknown */ #undef STACK_DIRECTION /* Define to 1 if you have the ANSI C header files. */ #undef STDC_HEADERS /* Version number of package */ #undef VERSION /* Define to `__inline__' or `__inline' if that's what the C compiler calls it, or to nothing if 'inline' is not supported under any name. */ #ifndef __cplusplus #undef inline #endif /* Define to `unsigned int' if does not define. */ #undef size_t libxc-2.0.2/config.guess0000755000100100017530000012743212167202377012065 00000000000000#! /bin/sh # Attempt to guess a canonical system name. # Copyright (C) 1992, 1993, 1994, 1995, 1996, 1997, 1998, 1999, # 2000, 2001, 2002, 2003, 2004, 2005, 2006, 2007, 2008, 2009, 2010, # 2011, 2012 Free Software Foundation, Inc. timestamp='2012-02-10' # This file is free software; you can redistribute it and/or modify it # under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # This program is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. 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But MiNT is downward compatible to TOS, so this should # be no problem. atarist[e]:*MiNT:*:* | atarist[e]:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; atari*:*MiNT:*:* | atari*:*mint:*:* | atarist[e]:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; *falcon*:*MiNT:*:* | *falcon*:*mint:*:* | *falcon*:*TOS:*:*) echo m68k-atari-mint${UNAME_RELEASE} exit ;; milan*:*MiNT:*:* | milan*:*mint:*:* | *milan*:*TOS:*:*) echo m68k-milan-mint${UNAME_RELEASE} exit ;; hades*:*MiNT:*:* | hades*:*mint:*:* | *hades*:*TOS:*:*) echo m68k-hades-mint${UNAME_RELEASE} exit ;; *:*MiNT:*:* | *:*mint:*:* | *:*TOS:*:*) echo m68k-unknown-mint${UNAME_RELEASE} exit ;; m68k:machten:*:*) echo m68k-apple-machten${UNAME_RELEASE} exit ;; powerpc:machten:*:*) echo powerpc-apple-machten${UNAME_RELEASE} exit ;; RISC*:Mach:*:*) echo mips-dec-mach_bsd4.3 exit ;; RISC*:ULTRIX:*:*) echo mips-dec-ultrix${UNAME_RELEASE} exit ;; VAX*:ULTRIX*:*:*) echo vax-dec-ultrix${UNAME_RELEASE} exit ;; 2020:CLIX:*:* | 2430:CLIX:*:*) echo clipper-intergraph-clix${UNAME_RELEASE} exit ;; mips:*:*:UMIPS | mips:*:*:RISCos) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __cplusplus #include /* for printf() prototype */ int main (int argc, char *argv[]) { #else int main (argc, argv) int argc; char *argv[]; { #endif #if defined (host_mips) && defined (MIPSEB) #if defined (SYSTYPE_SYSV) printf ("mips-mips-riscos%ssysv\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_SVR4) printf ("mips-mips-riscos%ssvr4\n", argv[1]); exit (0); #endif #if defined (SYSTYPE_BSD43) || defined(SYSTYPE_BSD) printf ("mips-mips-riscos%sbsd\n", argv[1]); exit (0); #endif #endif exit (-1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && dummyarg=`echo "${UNAME_RELEASE}" | sed -n 's/\([0-9]*\).*/\1/p'` && SYSTEM_NAME=`$dummy $dummyarg` && { echo "$SYSTEM_NAME"; exit; } echo mips-mips-riscos${UNAME_RELEASE} exit ;; Motorola:PowerMAX_OS:*:*) echo powerpc-motorola-powermax exit ;; Motorola:*:4.3:PL8-*) echo powerpc-harris-powermax exit ;; Night_Hawk:*:*:PowerMAX_OS | Synergy:PowerMAX_OS:*:*) echo powerpc-harris-powermax exit ;; Night_Hawk:Power_UNIX:*:*) echo powerpc-harris-powerunix exit ;; m88k:CX/UX:7*:*) echo m88k-harris-cxux7 exit ;; m88k:*:4*:R4*) echo m88k-motorola-sysv4 exit ;; m88k:*:3*:R3*) echo m88k-motorola-sysv3 exit ;; AViiON:dgux:*:*) # DG/UX returns AViiON for all architectures UNAME_PROCESSOR=`/usr/bin/uname -p` if [ $UNAME_PROCESSOR = mc88100 ] || [ $UNAME_PROCESSOR = mc88110 ] then if [ ${TARGET_BINARY_INTERFACE}x = m88kdguxelfx ] || \ [ ${TARGET_BINARY_INTERFACE}x = x ] then echo m88k-dg-dgux${UNAME_RELEASE} else echo m88k-dg-dguxbcs${UNAME_RELEASE} fi else echo i586-dg-dgux${UNAME_RELEASE} fi exit ;; M88*:DolphinOS:*:*) # DolphinOS (SVR3) echo m88k-dolphin-sysv3 exit ;; M88*:*:R3*:*) # Delta 88k system running SVR3 echo m88k-motorola-sysv3 exit ;; XD88*:*:*:*) # Tektronix XD88 system running UTekV (SVR3) echo m88k-tektronix-sysv3 exit ;; Tek43[0-9][0-9]:UTek:*:*) # Tektronix 4300 system running UTek (BSD) echo m68k-tektronix-bsd exit ;; *:IRIX*:*:*) echo mips-sgi-irix`echo ${UNAME_RELEASE}|sed -e 's/-/_/g'` exit ;; ????????:AIX?:[12].1:2) # AIX 2.2.1 or AIX 2.1.1 is RT/PC AIX. echo romp-ibm-aix # uname -m gives an 8 hex-code CPU id exit ;; # Note that: echo "'`uname -s`'" gives 'AIX ' i*86:AIX:*:*) echo i386-ibm-aix exit ;; ia64:AIX:*:*) if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${UNAME_MACHINE}-ibm-aix${IBM_REV} exit ;; *:AIX:2:3) if grep bos325 /usr/include/stdio.h >/dev/null 2>&1; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include main() { if (!__power_pc()) exit(1); puts("powerpc-ibm-aix3.2.5"); exit(0); } EOF if $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` then echo "$SYSTEM_NAME" else echo rs6000-ibm-aix3.2.5 fi elif grep bos324 /usr/include/stdio.h >/dev/null 2>&1; then echo rs6000-ibm-aix3.2.4 else echo rs6000-ibm-aix3.2 fi exit ;; *:AIX:*:[4567]) IBM_CPU_ID=`/usr/sbin/lsdev -C -c processor -S available | sed 1q | awk '{ print $1 }'` if /usr/sbin/lsattr -El ${IBM_CPU_ID} | grep ' POWER' >/dev/null 2>&1; then IBM_ARCH=rs6000 else IBM_ARCH=powerpc fi if [ -x /usr/bin/oslevel ] ; then IBM_REV=`/usr/bin/oslevel` else IBM_REV=${UNAME_VERSION}.${UNAME_RELEASE} fi echo ${IBM_ARCH}-ibm-aix${IBM_REV} exit ;; *:AIX:*:*) echo rs6000-ibm-aix exit ;; ibmrt:4.4BSD:*|romp-ibm:BSD:*) echo romp-ibm-bsd4.4 exit ;; ibmrt:*BSD:*|romp-ibm:BSD:*) # covers RT/PC BSD and echo romp-ibm-bsd${UNAME_RELEASE} # 4.3 with uname added to exit ;; # report: romp-ibm BSD 4.3 *:BOSX:*:*) echo rs6000-bull-bosx exit ;; DPX/2?00:B.O.S.:*:*) echo m68k-bull-sysv3 exit ;; 9000/[34]??:4.3bsd:1.*:*) echo m68k-hp-bsd exit ;; hp300:4.4BSD:*:* | 9000/[34]??:4.3bsd:2.*:*) echo m68k-hp-bsd4.4 exit ;; 9000/[34678]??:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` case "${UNAME_MACHINE}" in 9000/31? ) HP_ARCH=m68000 ;; 9000/[34]?? ) HP_ARCH=m68k ;; 9000/[678][0-9][0-9]) if [ -x /usr/bin/getconf ]; then sc_cpu_version=`/usr/bin/getconf SC_CPU_VERSION 2>/dev/null` sc_kernel_bits=`/usr/bin/getconf SC_KERNEL_BITS 2>/dev/null` case "${sc_cpu_version}" in 523) HP_ARCH="hppa1.0" ;; # CPU_PA_RISC1_0 528) HP_ARCH="hppa1.1" ;; # CPU_PA_RISC1_1 532) # CPU_PA_RISC2_0 case "${sc_kernel_bits}" in 32) HP_ARCH="hppa2.0n" ;; 64) HP_ARCH="hppa2.0w" ;; '') HP_ARCH="hppa2.0" ;; # HP-UX 10.20 esac ;; esac fi if [ "${HP_ARCH}" = "" ]; then eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #define _HPUX_SOURCE #include #include int main () { #if defined(_SC_KERNEL_BITS) long bits = sysconf(_SC_KERNEL_BITS); #endif long cpu = sysconf (_SC_CPU_VERSION); switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0"); break; case CPU_PA_RISC1_1: puts ("hppa1.1"); break; case CPU_PA_RISC2_0: #if defined(_SC_KERNEL_BITS) switch (bits) { case 64: puts ("hppa2.0w"); break; case 32: puts ("hppa2.0n"); break; default: puts ("hppa2.0"); break; } break; #else /* !defined(_SC_KERNEL_BITS) */ puts ("hppa2.0"); break; #endif default: puts ("hppa1.0"); break; } exit (0); } EOF (CCOPTS= $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null) && HP_ARCH=`$dummy` test -z "$HP_ARCH" && HP_ARCH=hppa fi ;; esac if [ ${HP_ARCH} = "hppa2.0w" ] then eval $set_cc_for_build # hppa2.0w-hp-hpux* has a 64-bit kernel and a compiler generating # 32-bit code. hppa64-hp-hpux* has the same kernel and a compiler # generating 64-bit code. GNU and HP use different nomenclature: # # $ CC_FOR_BUILD=cc ./config.guess # => hppa2.0w-hp-hpux11.23 # $ CC_FOR_BUILD="cc +DA2.0w" ./config.guess # => hppa64-hp-hpux11.23 if echo __LP64__ | (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | grep -q __LP64__ then HP_ARCH="hppa2.0w" else HP_ARCH="hppa64" fi fi echo ${HP_ARCH}-hp-hpux${HPUX_REV} exit ;; ia64:HP-UX:*:*) HPUX_REV=`echo ${UNAME_RELEASE}|sed -e 's/[^.]*.[0B]*//'` echo ia64-hp-hpux${HPUX_REV} exit ;; 3050*:HI-UX:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #include int main () { long cpu = sysconf (_SC_CPU_VERSION); /* The order matters, because CPU_IS_HP_MC68K erroneously returns true for CPU_PA_RISC1_0. CPU_IS_PA_RISC returns correct results, however. */ if (CPU_IS_PA_RISC (cpu)) { switch (cpu) { case CPU_PA_RISC1_0: puts ("hppa1.0-hitachi-hiuxwe2"); break; case CPU_PA_RISC1_1: puts ("hppa1.1-hitachi-hiuxwe2"); break; case CPU_PA_RISC2_0: puts ("hppa2.0-hitachi-hiuxwe2"); break; default: puts ("hppa-hitachi-hiuxwe2"); break; } } else if (CPU_IS_HP_MC68K (cpu)) puts ("m68k-hitachi-hiuxwe2"); else puts ("unknown-hitachi-hiuxwe2"); exit (0); } EOF $CC_FOR_BUILD -o $dummy $dummy.c && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } echo unknown-hitachi-hiuxwe2 exit ;; 9000/7??:4.3bsd:*:* | 9000/8?[79]:4.3bsd:*:* ) echo hppa1.1-hp-bsd exit ;; 9000/8??:4.3bsd:*:*) echo hppa1.0-hp-bsd exit ;; *9??*:MPE/iX:*:* | *3000*:MPE/iX:*:*) echo hppa1.0-hp-mpeix exit ;; hp7??:OSF1:*:* | hp8?[79]:OSF1:*:* ) echo hppa1.1-hp-osf exit ;; hp8??:OSF1:*:*) echo hppa1.0-hp-osf exit ;; i*86:OSF1:*:*) if [ -x /usr/sbin/sysversion ] ; then echo ${UNAME_MACHINE}-unknown-osf1mk else echo ${UNAME_MACHINE}-unknown-osf1 fi exit ;; parisc*:Lites*:*:*) echo hppa1.1-hp-lites exit ;; C1*:ConvexOS:*:* | convex:ConvexOS:C1*:*) echo c1-convex-bsd exit ;; C2*:ConvexOS:*:* | convex:ConvexOS:C2*:*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; C34*:ConvexOS:*:* | convex:ConvexOS:C34*:*) echo c34-convex-bsd exit ;; C38*:ConvexOS:*:* | convex:ConvexOS:C38*:*) echo c38-convex-bsd exit ;; C4*:ConvexOS:*:* | convex:ConvexOS:C4*:*) echo c4-convex-bsd exit ;; CRAY*Y-MP:*:*:*) echo ymp-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*[A-Z]90:*:*:*) echo ${UNAME_MACHINE}-cray-unicos${UNAME_RELEASE} \ | sed -e 's/CRAY.*\([A-Z]90\)/\1/' \ -e y/ABCDEFGHIJKLMNOPQRSTUVWXYZ/abcdefghijklmnopqrstuvwxyz/ \ -e 's/\.[^.]*$/.X/' exit ;; CRAY*TS:*:*:*) echo t90-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*T3E:*:*:*) echo alphaev5-cray-unicosmk${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; CRAY*SV1:*:*:*) echo sv1-cray-unicos${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; *:UNICOS/mp:*:*) echo craynv-cray-unicosmp${UNAME_RELEASE} | sed -e 's/\.[^.]*$/.X/' exit ;; F30[01]:UNIX_System_V:*:* | F700:UNIX_System_V:*:*) FUJITSU_PROC=`uname -m | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz'` FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | sed -e 's/ /_/'` echo "${FUJITSU_PROC}-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; 5000:UNIX_System_V:4.*:*) FUJITSU_SYS=`uname -p | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/\///'` FUJITSU_REL=`echo ${UNAME_RELEASE} | tr 'ABCDEFGHIJKLMNOPQRSTUVWXYZ' 'abcdefghijklmnopqrstuvwxyz' | sed -e 's/ /_/'` echo "sparc-fujitsu-${FUJITSU_SYS}${FUJITSU_REL}" exit ;; i*86:BSD/386:*:* | i*86:BSD/OS:*:* | *:Ascend\ Embedded/OS:*:*) echo ${UNAME_MACHINE}-pc-bsdi${UNAME_RELEASE} exit ;; sparc*:BSD/OS:*:*) echo sparc-unknown-bsdi${UNAME_RELEASE} exit ;; *:BSD/OS:*:*) echo ${UNAME_MACHINE}-unknown-bsdi${UNAME_RELEASE} exit ;; *:FreeBSD:*:*) UNAME_PROCESSOR=`/usr/bin/uname -p` case ${UNAME_PROCESSOR} in amd64) echo x86_64-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; *) echo ${UNAME_PROCESSOR}-unknown-freebsd`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` ;; esac exit ;; i*:CYGWIN*:*) echo ${UNAME_MACHINE}-pc-cygwin exit ;; *:MINGW*:*) echo ${UNAME_MACHINE}-pc-mingw32 exit ;; i*:MSYS*:*) echo ${UNAME_MACHINE}-pc-msys exit ;; i*:windows32*:*) # uname -m includes "-pc" on this system. echo ${UNAME_MACHINE}-mingw32 exit ;; i*:PW*:*) echo ${UNAME_MACHINE}-pc-pw32 exit ;; *:Interix*:*) case ${UNAME_MACHINE} in x86) echo i586-pc-interix${UNAME_RELEASE} exit ;; authenticamd | genuineintel | EM64T) echo x86_64-unknown-interix${UNAME_RELEASE} exit ;; IA64) echo ia64-unknown-interix${UNAME_RELEASE} exit ;; esac ;; [345]86:Windows_95:* | [345]86:Windows_98:* | [345]86:Windows_NT:*) echo i${UNAME_MACHINE}-pc-mks exit ;; 8664:Windows_NT:*) echo x86_64-pc-mks exit ;; i*:Windows_NT*:* | Pentium*:Windows_NT*:*) # How do we know it's Interix rather than the generic POSIX subsystem? # It also conflicts with pre-2.0 versions of AT&T UWIN. Should we # UNAME_MACHINE based on the output of uname instead of i386? echo i586-pc-interix exit ;; i*:UWIN*:*) echo ${UNAME_MACHINE}-pc-uwin exit ;; amd64:CYGWIN*:*:* | x86_64:CYGWIN*:*:*) echo x86_64-unknown-cygwin exit ;; p*:CYGWIN*:*) echo powerpcle-unknown-cygwin exit ;; prep*:SunOS:5.*:*) echo powerpcle-unknown-solaris2`echo ${UNAME_RELEASE}|sed -e 's/[^.]*//'` exit ;; *:GNU:*:*) # the GNU system echo `echo ${UNAME_MACHINE}|sed -e 's,[-/].*$,,'`-unknown-gnu`echo ${UNAME_RELEASE}|sed -e 's,/.*$,,'` exit ;; *:GNU/*:*:*) # other systems with GNU libc and userland echo ${UNAME_MACHINE}-unknown-`echo ${UNAME_SYSTEM} | sed 's,^[^/]*/,,' | tr '[A-Z]' '[a-z]'``echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'`-gnu exit ;; i*86:Minix:*:*) echo ${UNAME_MACHINE}-pc-minix exit ;; aarch64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; aarch64_be:Linux:*:*) UNAME_MACHINE=aarch64_be echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; alpha:Linux:*:*) case `sed -n '/^cpu model/s/^.*: \(.*\)/\1/p' < /proc/cpuinfo` in EV5) UNAME_MACHINE=alphaev5 ;; EV56) UNAME_MACHINE=alphaev56 ;; PCA56) UNAME_MACHINE=alphapca56 ;; PCA57) UNAME_MACHINE=alphapca56 ;; EV6) UNAME_MACHINE=alphaev6 ;; EV67) UNAME_MACHINE=alphaev67 ;; EV68*) UNAME_MACHINE=alphaev68 ;; esac objdump --private-headers /bin/sh | grep -q ld.so.1 if test "$?" = 0 ; then LIBC="libc1" ; else LIBC="" ; fi echo ${UNAME_MACHINE}-unknown-linux-gnu${LIBC} exit ;; arm*:Linux:*:*) eval $set_cc_for_build if echo __ARM_EABI__ | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_EABI__ then echo ${UNAME_MACHINE}-unknown-linux-gnu else if echo __ARM_PCS_VFP | $CC_FOR_BUILD -E - 2>/dev/null \ | grep -q __ARM_PCS_VFP then echo ${UNAME_MACHINE}-unknown-linux-gnueabi else echo ${UNAME_MACHINE}-unknown-linux-gnueabihf fi fi exit ;; avr32*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; cris:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-gnu exit ;; crisv32:Linux:*:*) echo ${UNAME_MACHINE}-axis-linux-gnu exit ;; frv:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; hexagon:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; i*86:Linux:*:*) LIBC=gnu eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #ifdef __dietlibc__ LIBC=dietlibc #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^LIBC'` echo "${UNAME_MACHINE}-pc-linux-${LIBC}" exit ;; ia64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; m32r*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; m68*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; mips:Linux:*:* | mips64:Linux:*:*) eval $set_cc_for_build sed 's/^ //' << EOF >$dummy.c #undef CPU #undef ${UNAME_MACHINE} #undef ${UNAME_MACHINE}el #if defined(__MIPSEL__) || defined(__MIPSEL) || defined(_MIPSEL) || defined(MIPSEL) CPU=${UNAME_MACHINE}el #else #if defined(__MIPSEB__) || defined(__MIPSEB) || defined(_MIPSEB) || defined(MIPSEB) CPU=${UNAME_MACHINE} #else CPU= #endif #endif EOF eval `$CC_FOR_BUILD -E $dummy.c 2>/dev/null | grep '^CPU'` test x"${CPU}" != x && { echo "${CPU}-unknown-linux-gnu"; exit; } ;; or32:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; padre:Linux:*:*) echo sparc-unknown-linux-gnu exit ;; parisc64:Linux:*:* | hppa64:Linux:*:*) echo hppa64-unknown-linux-gnu exit ;; parisc:Linux:*:* | hppa:Linux:*:*) # Look for CPU level case `grep '^cpu[^a-z]*:' /proc/cpuinfo 2>/dev/null | cut -d' ' -f2` in PA7*) echo hppa1.1-unknown-linux-gnu ;; PA8*) echo hppa2.0-unknown-linux-gnu ;; *) echo hppa-unknown-linux-gnu ;; esac exit ;; ppc64:Linux:*:*) echo powerpc64-unknown-linux-gnu exit ;; ppc:Linux:*:*) echo powerpc-unknown-linux-gnu exit ;; s390:Linux:*:* | s390x:Linux:*:*) echo ${UNAME_MACHINE}-ibm-linux exit ;; sh64*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; sh*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; sparc:Linux:*:* | sparc64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; tile*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; vax:Linux:*:*) echo ${UNAME_MACHINE}-dec-linux-gnu exit ;; x86_64:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; xtensa*:Linux:*:*) echo ${UNAME_MACHINE}-unknown-linux-gnu exit ;; i*86:DYNIX/ptx:4*:*) # ptx 4.0 does uname -s correctly, with DYNIX/ptx in there. # earlier versions are messed up and put the nodename in both # sysname and nodename. echo i386-sequent-sysv4 exit ;; i*86:UNIX_SV:4.2MP:2.*) # Unixware is an offshoot of SVR4, but it has its own version # number series starting with 2... # I am not positive that other SVR4 systems won't match this, # I just have to hope. -- rms. # Use sysv4.2uw... so that sysv4* matches it. echo ${UNAME_MACHINE}-pc-sysv4.2uw${UNAME_VERSION} exit ;; i*86:OS/2:*:*) # If we were able to find `uname', then EMX Unix compatibility # is probably installed. echo ${UNAME_MACHINE}-pc-os2-emx exit ;; i*86:XTS-300:*:STOP) echo ${UNAME_MACHINE}-unknown-stop exit ;; i*86:atheos:*:*) echo ${UNAME_MACHINE}-unknown-atheos exit ;; i*86:syllable:*:*) echo ${UNAME_MACHINE}-pc-syllable exit ;; i*86:LynxOS:2.*:* | i*86:LynxOS:3.[01]*:* | i*86:LynxOS:4.[02]*:*) echo i386-unknown-lynxos${UNAME_RELEASE} exit ;; i*86:*DOS:*:*) echo ${UNAME_MACHINE}-pc-msdosdjgpp exit ;; i*86:*:4.*:* | i*86:SYSTEM_V:4.*:*) UNAME_REL=`echo ${UNAME_RELEASE} | sed 's/\/MP$//'` if grep Novell /usr/include/link.h >/dev/null 2>/dev/null; then echo ${UNAME_MACHINE}-univel-sysv${UNAME_REL} else echo ${UNAME_MACHINE}-pc-sysv${UNAME_REL} fi exit ;; i*86:*:5:[678]*) # UnixWare 7.x, OpenUNIX and OpenServer 6. case `/bin/uname -X | grep "^Machine"` in *486*) UNAME_MACHINE=i486 ;; *Pentium) UNAME_MACHINE=i586 ;; *Pent*|*Celeron) UNAME_MACHINE=i686 ;; esac echo ${UNAME_MACHINE}-unknown-sysv${UNAME_RELEASE}${UNAME_SYSTEM}${UNAME_VERSION} exit ;; i*86:*:3.2:*) if test -f /usr/options/cb.name; then UNAME_REL=`sed -n 's/.*Version //p' /dev/null >/dev/null ; then UNAME_REL=`(/bin/uname -X|grep Release|sed -e 's/.*= //')` (/bin/uname -X|grep i80486 >/dev/null) && UNAME_MACHINE=i486 (/bin/uname -X|grep '^Machine.*Pentium' >/dev/null) \ && UNAME_MACHINE=i586 (/bin/uname -X|grep '^Machine.*Pent *II' >/dev/null) \ && UNAME_MACHINE=i686 (/bin/uname -X|grep '^Machine.*Pentium Pro' >/dev/null) \ && UNAME_MACHINE=i686 echo ${UNAME_MACHINE}-pc-sco$UNAME_REL else echo ${UNAME_MACHINE}-pc-sysv32 fi exit ;; pc:*:*:*) # Left here for compatibility: # uname -m prints for DJGPP always 'pc', but it prints nothing about # the processor, so we play safe by assuming i586. # Note: whatever this is, it MUST be the same as what config.sub # prints for the "djgpp" host, or else GDB configury will decide that # this is a cross-build. echo i586-pc-msdosdjgpp exit ;; Intel:Mach:3*:*) echo i386-pc-mach3 exit ;; paragon:*:*:*) echo i860-intel-osf1 exit ;; i860:*:4.*:*) # i860-SVR4 if grep Stardent /usr/include/sys/uadmin.h >/dev/null 2>&1 ; then echo i860-stardent-sysv${UNAME_RELEASE} # Stardent Vistra i860-SVR4 else # Add other i860-SVR4 vendors below as they are discovered. echo i860-unknown-sysv${UNAME_RELEASE} # Unknown i860-SVR4 fi exit ;; mini*:CTIX:SYS*5:*) # "miniframe" echo m68010-convergent-sysv exit ;; mc68k:UNIX:SYSTEM5:3.51m) echo m68k-convergent-sysv exit ;; M680?0:D-NIX:5.3:*) echo m68k-diab-dnix exit ;; M68*:*:R3V[5678]*:*) test -r /sysV68 && { echo 'm68k-motorola-sysv'; exit; } ;; 3[345]??:*:4.0:3.0 | 3[34]??A:*:4.0:3.0 | 3[34]??,*:*:4.0:3.0 | 3[34]??/*:*:4.0:3.0 | 4400:*:4.0:3.0 | 4850:*:4.0:3.0 | SKA40:*:4.0:3.0 | SDS2:*:4.0:3.0 | SHG2:*:4.0:3.0 | S7501*:*:4.0:3.0) OS_REL='' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; 3[34]??:*:4.0:* | 3[34]??,*:*:4.0:*) /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4; exit; } ;; NCR*:*:4.2:* | MPRAS*:*:4.2:*) OS_REL='.3' test -r /etc/.relid \ && OS_REL=.`sed -n 's/[^ ]* [^ ]* \([0-9][0-9]\).*/\1/p' < /etc/.relid` /bin/uname -p 2>/dev/null | grep 86 >/dev/null \ && { echo i486-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep entium >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } /bin/uname -p 2>/dev/null | /bin/grep pteron >/dev/null \ && { echo i586-ncr-sysv4.3${OS_REL}; exit; } ;; m68*:LynxOS:2.*:* | m68*:LynxOS:3.0*:*) echo m68k-unknown-lynxos${UNAME_RELEASE} exit ;; mc68030:UNIX_System_V:4.*:*) echo m68k-atari-sysv4 exit ;; TSUNAMI:LynxOS:2.*:*) echo sparc-unknown-lynxos${UNAME_RELEASE} exit ;; rs6000:LynxOS:2.*:*) echo rs6000-unknown-lynxos${UNAME_RELEASE} exit ;; PowerPC:LynxOS:2.*:* | PowerPC:LynxOS:3.[01]*:* | PowerPC:LynxOS:4.[02]*:*) echo powerpc-unknown-lynxos${UNAME_RELEASE} exit ;; SM[BE]S:UNIX_SV:*:*) echo mips-dde-sysv${UNAME_RELEASE} exit ;; RM*:ReliantUNIX-*:*:*) echo mips-sni-sysv4 exit ;; RM*:SINIX-*:*:*) echo mips-sni-sysv4 exit ;; *:SINIX-*:*:*) if uname -p 2>/dev/null >/dev/null ; then UNAME_MACHINE=`(uname -p) 2>/dev/null` echo ${UNAME_MACHINE}-sni-sysv4 else echo ns32k-sni-sysv fi exit ;; PENTIUM:*:4.0*:*) # Unisys `ClearPath HMP IX 4000' SVR4/MP effort # says echo i586-unisys-sysv4 exit ;; *:UNIX_System_V:4*:FTX*) # From Gerald Hewes . # How about differentiating between stratus architectures? -djm echo hppa1.1-stratus-sysv4 exit ;; *:*:*:FTX*) # From seanf@swdc.stratus.com. echo i860-stratus-sysv4 exit ;; i*86:VOS:*:*) # From Paul.Green@stratus.com. echo ${UNAME_MACHINE}-stratus-vos exit ;; *:VOS:*:*) # From Paul.Green@stratus.com. echo hppa1.1-stratus-vos exit ;; mc68*:A/UX:*:*) echo m68k-apple-aux${UNAME_RELEASE} exit ;; news*:NEWS-OS:6*:*) echo mips-sony-newsos6 exit ;; R[34]000:*System_V*:*:* | R4000:UNIX_SYSV:*:* | R*000:UNIX_SV:*:*) if [ -d /usr/nec ]; then echo mips-nec-sysv${UNAME_RELEASE} else echo mips-unknown-sysv${UNAME_RELEASE} fi exit ;; BeBox:BeOS:*:*) # BeOS running on hardware made by Be, PPC only. echo powerpc-be-beos exit ;; BeMac:BeOS:*:*) # BeOS running on Mac or Mac clone, PPC only. echo powerpc-apple-beos exit ;; BePC:BeOS:*:*) # BeOS running on Intel PC compatible. echo i586-pc-beos exit ;; BePC:Haiku:*:*) # Haiku running on Intel PC compatible. echo i586-pc-haiku exit ;; SX-4:SUPER-UX:*:*) echo sx4-nec-superux${UNAME_RELEASE} exit ;; SX-5:SUPER-UX:*:*) echo sx5-nec-superux${UNAME_RELEASE} exit ;; SX-6:SUPER-UX:*:*) echo sx6-nec-superux${UNAME_RELEASE} exit ;; SX-7:SUPER-UX:*:*) echo sx7-nec-superux${UNAME_RELEASE} exit ;; SX-8:SUPER-UX:*:*) echo sx8-nec-superux${UNAME_RELEASE} exit ;; SX-8R:SUPER-UX:*:*) echo sx8r-nec-superux${UNAME_RELEASE} exit ;; Power*:Rhapsody:*:*) echo powerpc-apple-rhapsody${UNAME_RELEASE} exit ;; *:Rhapsody:*:*) echo ${UNAME_MACHINE}-apple-rhapsody${UNAME_RELEASE} exit ;; *:Darwin:*:*) UNAME_PROCESSOR=`uname -p` || UNAME_PROCESSOR=unknown case $UNAME_PROCESSOR in i386) eval $set_cc_for_build if [ "$CC_FOR_BUILD" != 'no_compiler_found' ]; then if (echo '#ifdef __LP64__'; echo IS_64BIT_ARCH; echo '#endif') | \ (CCOPTS= $CC_FOR_BUILD -E - 2>/dev/null) | \ grep IS_64BIT_ARCH >/dev/null then UNAME_PROCESSOR="x86_64" fi fi ;; unknown) UNAME_PROCESSOR=powerpc ;; esac echo ${UNAME_PROCESSOR}-apple-darwin${UNAME_RELEASE} exit ;; *:procnto*:*:* | *:QNX:[0123456789]*:*) UNAME_PROCESSOR=`uname -p` if test "$UNAME_PROCESSOR" = "x86"; then UNAME_PROCESSOR=i386 UNAME_MACHINE=pc fi echo ${UNAME_PROCESSOR}-${UNAME_MACHINE}-nto-qnx${UNAME_RELEASE} exit ;; *:QNX:*:4*) echo i386-pc-qnx exit ;; NEO-?:NONSTOP_KERNEL:*:*) echo neo-tandem-nsk${UNAME_RELEASE} exit ;; NSE-?:NONSTOP_KERNEL:*:*) echo nse-tandem-nsk${UNAME_RELEASE} exit ;; NSR-?:NONSTOP_KERNEL:*:*) echo nsr-tandem-nsk${UNAME_RELEASE} exit ;; *:NonStop-UX:*:*) echo mips-compaq-nonstopux exit ;; BS2000:POSIX*:*:*) echo bs2000-siemens-sysv exit ;; DS/*:UNIX_System_V:*:*) echo ${UNAME_MACHINE}-${UNAME_SYSTEM}-${UNAME_RELEASE} exit ;; *:Plan9:*:*) # "uname -m" is not consistent, so use $cputype instead. 386 # is converted to i386 for consistency with other x86 # operating systems. if test "$cputype" = "386"; then UNAME_MACHINE=i386 else UNAME_MACHINE="$cputype" fi echo ${UNAME_MACHINE}-unknown-plan9 exit ;; *:TOPS-10:*:*) echo pdp10-unknown-tops10 exit ;; *:TENEX:*:*) echo pdp10-unknown-tenex exit ;; KS10:TOPS-20:*:* | KL10:TOPS-20:*:* | TYPE4:TOPS-20:*:*) echo pdp10-dec-tops20 exit ;; XKL-1:TOPS-20:*:* | TYPE5:TOPS-20:*:*) echo pdp10-xkl-tops20 exit ;; *:TOPS-20:*:*) echo pdp10-unknown-tops20 exit ;; *:ITS:*:*) echo pdp10-unknown-its exit ;; SEI:*:*:SEIUX) echo mips-sei-seiux${UNAME_RELEASE} exit ;; *:DragonFly:*:*) echo ${UNAME_MACHINE}-unknown-dragonfly`echo ${UNAME_RELEASE}|sed -e 's/[-(].*//'` exit ;; *:*VMS:*:*) UNAME_MACHINE=`(uname -p) 2>/dev/null` case "${UNAME_MACHINE}" in A*) echo alpha-dec-vms ; exit ;; I*) echo ia64-dec-vms ; exit ;; V*) echo vax-dec-vms ; exit ;; esac ;; *:XENIX:*:SysV) echo i386-pc-xenix exit ;; i*86:skyos:*:*) echo ${UNAME_MACHINE}-pc-skyos`echo ${UNAME_RELEASE}` | sed -e 's/ .*$//' exit ;; i*86:rdos:*:*) echo ${UNAME_MACHINE}-pc-rdos exit ;; i*86:AROS:*:*) echo ${UNAME_MACHINE}-pc-aros exit ;; x86_64:VMkernel:*:*) echo ${UNAME_MACHINE}-unknown-esx exit ;; esac #echo '(No uname command or uname output not recognized.)' 1>&2 #echo "${UNAME_MACHINE}:${UNAME_SYSTEM}:${UNAME_RELEASE}:${UNAME_VERSION}" 1>&2 eval $set_cc_for_build cat >$dummy.c < # include #endif main () { #if defined (sony) #if defined (MIPSEB) /* BFD wants "bsd" instead of "newsos". Perhaps BFD should be changed, I don't know.... */ printf ("mips-sony-bsd\n"); exit (0); #else #include printf ("m68k-sony-newsos%s\n", #ifdef NEWSOS4 "4" #else "" #endif ); exit (0); #endif #endif #if defined (__arm) && defined (__acorn) && defined (__unix) printf ("arm-acorn-riscix\n"); exit (0); #endif #if defined (hp300) && !defined (hpux) printf ("m68k-hp-bsd\n"); exit (0); #endif #if defined (NeXT) #if !defined (__ARCHITECTURE__) #define __ARCHITECTURE__ "m68k" #endif int version; version=`(hostinfo | sed -n 's/.*NeXT Mach \([0-9]*\).*/\1/p') 2>/dev/null`; if (version < 4) printf ("%s-next-nextstep%d\n", __ARCHITECTURE__, version); else printf ("%s-next-openstep%d\n", __ARCHITECTURE__, version); exit (0); #endif #if defined (MULTIMAX) || defined (n16) #if defined (UMAXV) printf ("ns32k-encore-sysv\n"); exit (0); #else #if defined (CMU) printf ("ns32k-encore-mach\n"); exit (0); #else printf ("ns32k-encore-bsd\n"); exit (0); #endif #endif #endif #if defined (__386BSD__) printf ("i386-pc-bsd\n"); exit (0); #endif #if defined (sequent) #if defined (i386) printf ("i386-sequent-dynix\n"); exit (0); #endif #if defined (ns32000) printf ("ns32k-sequent-dynix\n"); exit (0); #endif #endif #if defined (_SEQUENT_) struct utsname un; uname(&un); if (strncmp(un.version, "V2", 2) == 0) { printf ("i386-sequent-ptx2\n"); exit (0); } if (strncmp(un.version, "V1", 2) == 0) { /* XXX is V1 correct? */ printf ("i386-sequent-ptx1\n"); exit (0); } printf ("i386-sequent-ptx\n"); exit (0); #endif #if defined (vax) # if !defined (ultrix) # include # if defined (BSD) # if BSD == 43 printf ("vax-dec-bsd4.3\n"); exit (0); # else # if BSD == 199006 printf ("vax-dec-bsd4.3reno\n"); exit (0); # else printf ("vax-dec-bsd\n"); exit (0); # endif # endif # else printf ("vax-dec-bsd\n"); exit (0); # endif # else printf ("vax-dec-ultrix\n"); exit (0); # endif #endif #if defined (alliant) && defined (i860) printf ("i860-alliant-bsd\n"); exit (0); #endif exit (1); } EOF $CC_FOR_BUILD -o $dummy $dummy.c 2>/dev/null && SYSTEM_NAME=`$dummy` && { echo "$SYSTEM_NAME"; exit; } # Apollos put the system type in the environment. test -d /usr/apollo && { echo ${ISP}-apollo-${SYSTYPE}; exit; } # Convex versions that predate uname can use getsysinfo(1) if [ -x /usr/convex/getsysinfo ] then case `getsysinfo -f cpu_type` in c1*) echo c1-convex-bsd exit ;; c2*) if getsysinfo -f scalar_acc then echo c32-convex-bsd else echo c2-convex-bsd fi exit ;; c34*) echo c34-convex-bsd exit ;; c38*) echo c38-convex-bsd exit ;; c4*) echo c4-convex-bsd exit ;; esac fi cat >&2 < in order to provide the needed information to handle your system. config.guess timestamp = $timestamp uname -m = `(uname -m) 2>/dev/null || echo unknown` uname -r = `(uname -r) 2>/dev/null || echo unknown` uname -s = `(uname -s) 2>/dev/null || echo unknown` uname -v = `(uname -v) 2>/dev/null || echo unknown` /usr/bin/uname -p = `(/usr/bin/uname -p) 2>/dev/null` /bin/uname -X = `(/bin/uname -X) 2>/dev/null` hostinfo = `(hostinfo) 2>/dev/null` /bin/universe = `(/bin/universe) 2>/dev/null` /usr/bin/arch -k = `(/usr/bin/arch -k) 2>/dev/null` /bin/arch = `(/bin/arch) 2>/dev/null` /usr/bin/oslevel = `(/usr/bin/oslevel) 2>/dev/null` /usr/convex/getsysinfo = `(/usr/convex/getsysinfo) 2>/dev/null` UNAME_MACHINE = ${UNAME_MACHINE} UNAME_RELEASE = ${UNAME_RELEASE} UNAME_SYSTEM = ${UNAME_SYSTEM} UNAME_VERSION = ${UNAME_VERSION} EOF exit 1 # Local variables: # eval: (add-hook 'write-file-hooks 'time-stamp) # time-stamp-start: "timestamp='" # time-stamp-format: "%:y-%02m-%02d" # time-stamp-end: "'" # End: libxc-2.0.2/ltmain.sh0000644000100100017530000105152212167202377011362 00000000000000 # libtool (GNU libtool) 2.4.2 # Written by Gordon Matzigkeit , 1996 # Copyright (C) 1996, 1997, 1998, 1999, 2000, 2001, 2003, 2004, 2005, 2006, # 2007, 2008, 2009, 2010, 2011 Free Software Foundation, Inc. # This is free software; see the source for copying conditions. There is NO # warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. # GNU Libtool is free software; you can redistribute it and/or modify # it under the terms of the GNU General Public License as published by # the Free Software Foundation; either version 2 of the License, or # (at your option) any later version. # # As a special exception to the GNU General Public License, # if you distribute this file as part of a program or library that # is built using GNU Libtool, you may include this file under the # same distribution terms that you use for the rest of that program. # # GNU Libtool is distributed in the hope that it will be useful, but # WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # General Public License for more details. # # You should have received a copy of the GNU General Public License # along with GNU Libtool; see the file COPYING. If not, a copy # can be downloaded from http://www.gnu.org/licenses/gpl.html, # or obtained by writing to the Free Software Foundation, Inc., # 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. # Usage: $progname [OPTION]... [MODE-ARG]... # # Provide generalized library-building support services. # # --config show all configuration variables # --debug enable verbose shell tracing # -n, --dry-run display commands without modifying any files # --features display basic configuration information and exit # --mode=MODE use operation mode MODE # --preserve-dup-deps don't remove duplicate dependency libraries # --quiet, --silent don't print informational messages # --no-quiet, --no-silent # print informational messages (default) # --no-warn don't display warning messages # --tag=TAG use configuration variables from tag TAG # -v, --verbose print more informational messages than default # --no-verbose don't print the extra informational messages # --version print version information # -h, --help, --help-all print short, long, or detailed help message # # MODE must be one of the following: # # clean remove files from the build directory # compile compile a source file into a libtool object # execute automatically set library path, then run a program # finish complete the installation of libtool libraries # install install libraries or executables # link create a library or an executable # uninstall remove libraries from an installed directory # # MODE-ARGS vary depending on the MODE. 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If nonempty, add APPEND to the result, # otherwise set result to NONDIR_REPLACEMENT. func_dirname () { func_dirname_result=`$ECHO "${1}" | $SED "$dirname"` if test "X$func_dirname_result" = "X${1}"; then func_dirname_result="${3}" else func_dirname_result="$func_dirname_result${2}" fi } # func_dirname may be replaced by extended shell implementation # func_basename file func_basename () { func_basename_result=`$ECHO "${1}" | $SED "$basename"` } # func_basename may be replaced by extended shell implementation # func_dirname_and_basename file append nondir_replacement # perform func_basename and func_dirname in a single function # call: # dirname: Compute the dirname of FILE. If nonempty, # add APPEND to the result, otherwise set result # to NONDIR_REPLACEMENT. # value returned in "$func_dirname_result" # basename: Compute filename of FILE. # value retuned in "$func_basename_result" # Implementation must be kept synchronized with func_dirname # and func_basename. For efficiency, we do not delegate to # those functions but instead duplicate the functionality here. func_dirname_and_basename () { # Extract subdirectory from the argument. func_dirname_result=`$ECHO "${1}" | $SED -e "$dirname"` if test "X$func_dirname_result" = "X${1}"; then func_dirname_result="${3}" else func_dirname_result="$func_dirname_result${2}" fi func_basename_result=`$ECHO "${1}" | $SED -e "$basename"` } # func_dirname_and_basename may be replaced by extended shell implementation # func_stripname prefix suffix name # strip PREFIX and SUFFIX off of NAME. # PREFIX and SUFFIX must not contain globbing or regex special # characters, hashes, percent signs, but SUFFIX may contain a leading # dot (in which case that matches only a dot). # func_strip_suffix prefix name func_stripname () { case ${2} in .*) func_stripname_result=`$ECHO "${3}" | $SED "s%^${1}%%; s%\\\\${2}\$%%"`;; *) func_stripname_result=`$ECHO "${3}" | $SED "s%^${1}%%; s%${2}\$%%"`;; esac } # func_stripname may be replaced by extended shell implementation # These SED scripts presuppose an absolute path with a trailing slash. pathcar='s,^/\([^/]*\).*$,\1,' pathcdr='s,^/[^/]*,,' removedotparts=':dotsl s@/\./@/@g t dotsl s,/\.$,/,' collapseslashes='s@/\{1,\}@/@g' finalslash='s,/*$,/,' # func_normal_abspath PATH # Remove doubled-up and trailing slashes, "." path components, # and cancel out any ".." path components in PATH after making # it an absolute path. # value returned in "$func_normal_abspath_result" func_normal_abspath () { # Start from root dir and reassemble the path. func_normal_abspath_result= func_normal_abspath_tpath=$1 func_normal_abspath_altnamespace= case $func_normal_abspath_tpath in "") # Empty path, that just means $cwd. func_stripname '' '/' "`pwd`" func_normal_abspath_result=$func_stripname_result return ;; # The next three entries are used to spot a run of precisely # two leading slashes without using negated character classes; # we take advantage of case's first-match behaviour. ///*) # Unusual form of absolute path, do nothing. ;; //*) # Not necessarily an ordinary path; POSIX reserves leading '//' # and for example Cygwin uses it to access remote file shares # over CIFS/SMB, so we conserve a leading double slash if found. func_normal_abspath_altnamespace=/ ;; /*) # Absolute path, do nothing. ;; *) # Relative path, prepend $cwd. func_normal_abspath_tpath=`pwd`/$func_normal_abspath_tpath ;; esac # Cancel out all the simple stuff to save iterations. We also want # the path to end with a slash for ease of parsing, so make sure # there is one (and only one) here. func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$removedotparts" -e "$collapseslashes" -e "$finalslash"` while :; do # Processed it all yet? if test "$func_normal_abspath_tpath" = / ; then # If we ascended to the root using ".." the result may be empty now. if test -z "$func_normal_abspath_result" ; then func_normal_abspath_result=/ fi break fi func_normal_abspath_tcomponent=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$pathcar"` func_normal_abspath_tpath=`$ECHO "$func_normal_abspath_tpath" | $SED \ -e "$pathcdr"` # Figure out what to do with it case $func_normal_abspath_tcomponent in "") # Trailing empty path component, ignore it. ;; ..) # Parent dir; strip last assembled component from result. func_dirname "$func_normal_abspath_result" func_normal_abspath_result=$func_dirname_result ;; *) # Actual path component, append it. func_normal_abspath_result=$func_normal_abspath_result/$func_normal_abspath_tcomponent ;; esac done # Restore leading double-slash if one was found on entry. func_normal_abspath_result=$func_normal_abspath_altnamespace$func_normal_abspath_result } # func_relative_path SRCDIR DSTDIR # generates a relative path from SRCDIR to DSTDIR, with a trailing # slash if non-empty, suitable for immediately appending a filename # without needing to append a separator. # value returned in "$func_relative_path_result" func_relative_path () { func_relative_path_result= func_normal_abspath "$1" func_relative_path_tlibdir=$func_normal_abspath_result func_normal_abspath "$2" func_relative_path_tbindir=$func_normal_abspath_result # Ascend the tree starting from libdir while :; do # check if we have found a prefix of bindir case $func_relative_path_tbindir in $func_relative_path_tlibdir) # found an exact match func_relative_path_tcancelled= break ;; $func_relative_path_tlibdir*) # found a matching prefix func_stripname "$func_relative_path_tlibdir" '' "$func_relative_path_tbindir" func_relative_path_tcancelled=$func_stripname_result if test -z "$func_relative_path_result"; then func_relative_path_result=. fi break ;; *) func_dirname $func_relative_path_tlibdir func_relative_path_tlibdir=${func_dirname_result} if test "x$func_relative_path_tlibdir" = x ; then # Have to descend all the way to the root! func_relative_path_result=../$func_relative_path_result func_relative_path_tcancelled=$func_relative_path_tbindir break fi func_relative_path_result=../$func_relative_path_result ;; esac done # Now calculate path; take care to avoid doubling-up slashes. func_stripname '' '/' "$func_relative_path_result" func_relative_path_result=$func_stripname_result func_stripname '/' '/' "$func_relative_path_tcancelled" if test "x$func_stripname_result" != x ; then func_relative_path_result=${func_relative_path_result}/${func_stripname_result} fi # Normalisation. If bindir is libdir, return empty string, # else relative path ending with a slash; either way, target # file name can be directly appended. if test ! -z "$func_relative_path_result"; then func_stripname './' '' "$func_relative_path_result/" func_relative_path_result=$func_stripname_result fi } # The name of this program: func_dirname_and_basename "$progpath" progname=$func_basename_result # Make sure we have an absolute path for reexecution: case $progpath in [\\/]*|[A-Za-z]:\\*) ;; *[\\/]*) progdir=$func_dirname_result progdir=`cd "$progdir" && pwd` progpath="$progdir/$progname" ;; *) save_IFS="$IFS" IFS=${PATH_SEPARATOR-:} for progdir in $PATH; do IFS="$save_IFS" test -x "$progdir/$progname" && break done IFS="$save_IFS" test -n "$progdir" || progdir=`pwd` progpath="$progdir/$progname" ;; esac # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. Xsed="${SED}"' -e 1s/^X//' sed_quote_subst='s/\([`"$\\]\)/\\\1/g' # Same as above, but do not quote variable references. double_quote_subst='s/\(["`\\]\)/\\\1/g' # Sed substitution that turns a string into a regex matching for the # string literally. sed_make_literal_regex='s,[].[^$\\*\/],\\&,g' # Sed substitution that converts a w32 file name or path # which contains forward slashes, into one that contains # (escaped) backslashes. A very naive implementation. lt_sed_naive_backslashify='s|\\\\*|\\|g;s|/|\\|g;s|\\|\\\\|g' # Re-`\' parameter expansions in output of double_quote_subst that were # `\'-ed in input to the same. If an odd number of `\' preceded a '$' # in input to double_quote_subst, that '$' was protected from expansion. # Since each input `\' is now two `\'s, look for any number of runs of # four `\'s followed by two `\'s and then a '$'. `\' that '$'. bs='\\' bs2='\\\\' bs4='\\\\\\\\' dollar='\$' sed_double_backslash="\ s/$bs4/&\\ /g s/^$bs2$dollar/$bs&/ s/\\([^$bs]\\)$bs2$dollar/\\1$bs2$bs$dollar/g s/\n//g" # Standard options: opt_dry_run=false opt_help=false opt_quiet=false opt_verbose=false opt_warning=: # func_echo arg... # Echo program name prefixed message, along with the current mode # name if it has been set yet. func_echo () { $ECHO "$progname: ${opt_mode+$opt_mode: }$*" } # func_verbose arg... # Echo program name prefixed message in verbose mode only. func_verbose () { $opt_verbose && func_echo ${1+"$@"} # A bug in bash halts the script if the last line of a function # fails when set -e is in force, so we need another command to # work around that: : } # func_echo_all arg... # Invoke $ECHO with all args, space-separated. func_echo_all () { $ECHO "$*" } # func_error arg... # Echo program name prefixed message to standard error. func_error () { $ECHO "$progname: ${opt_mode+$opt_mode: }"${1+"$@"} 1>&2 } # func_warning arg... # Echo program name prefixed warning message to standard error. func_warning () { $opt_warning && $ECHO "$progname: ${opt_mode+$opt_mode: }warning: "${1+"$@"} 1>&2 # bash bug again: : } # func_fatal_error arg... # Echo program name prefixed message to standard error, and exit. func_fatal_error () { func_error ${1+"$@"} exit $EXIT_FAILURE } # func_fatal_help arg... # Echo program name prefixed message to standard error, followed by # a help hint, and exit. func_fatal_help () { func_error ${1+"$@"} func_fatal_error "$help" } help="Try \`$progname --help' for more information." ## default # func_grep expression filename # Check whether EXPRESSION matches any line of FILENAME, without output. func_grep () { $GREP "$1" "$2" >/dev/null 2>&1 } # func_mkdir_p directory-path # Make sure the entire path to DIRECTORY-PATH is available. func_mkdir_p () { my_directory_path="$1" my_dir_list= if test -n "$my_directory_path" && test "$opt_dry_run" != ":"; then # Protect directory names starting with `-' case $my_directory_path in -*) my_directory_path="./$my_directory_path" ;; esac # While some portion of DIR does not yet exist... while test ! -d "$my_directory_path"; do # ...make a list in topmost first order. Use a colon delimited # list incase some portion of path contains whitespace. my_dir_list="$my_directory_path:$my_dir_list" # If the last portion added has no slash in it, the list is done case $my_directory_path in */*) ;; *) break ;; esac # ...otherwise throw away the child directory and loop my_directory_path=`$ECHO "$my_directory_path" | $SED -e "$dirname"` done my_dir_list=`$ECHO "$my_dir_list" | $SED 's,:*$,,'` save_mkdir_p_IFS="$IFS"; IFS=':' for my_dir in $my_dir_list; do IFS="$save_mkdir_p_IFS" # mkdir can fail with a `File exist' error if two processes # try to create one of the directories concurrently. Don't # stop in that case! $MKDIR "$my_dir" 2>/dev/null || : done IFS="$save_mkdir_p_IFS" # Bail out if we (or some other process) failed to create a directory. test -d "$my_directory_path" || \ func_fatal_error "Failed to create \`$1'" fi } # func_mktempdir [string] # Make a temporary directory that won't clash with other running # libtool processes, and avoids race conditions if possible. If # given, STRING is the basename for that directory. func_mktempdir () { my_template="${TMPDIR-/tmp}/${1-$progname}" if test "$opt_dry_run" = ":"; then # Return a directory name, but don't create it in dry-run mode my_tmpdir="${my_template}-$$" else # If mktemp works, use that first and foremost my_tmpdir=`mktemp -d "${my_template}-XXXXXXXX" 2>/dev/null` if test ! -d "$my_tmpdir"; then # Failing that, at least try and use $RANDOM to avoid a race my_tmpdir="${my_template}-${RANDOM-0}$$" save_mktempdir_umask=`umask` umask 0077 $MKDIR "$my_tmpdir" umask $save_mktempdir_umask fi # If we're not in dry-run mode, bomb out on failure test -d "$my_tmpdir" || \ func_fatal_error "cannot create temporary directory \`$my_tmpdir'" fi $ECHO "$my_tmpdir" } # func_quote_for_eval arg # Aesthetically quote ARG to be evaled later. # This function returns two values: FUNC_QUOTE_FOR_EVAL_RESULT # is double-quoted, suitable for a subsequent eval, whereas # FUNC_QUOTE_FOR_EVAL_UNQUOTED_RESULT has merely all characters # which are still active within double quotes backslashified. func_quote_for_eval () { case $1 in *[\\\`\"\$]*) func_quote_for_eval_unquoted_result=`$ECHO "$1" | $SED "$sed_quote_subst"` ;; *) func_quote_for_eval_unquoted_result="$1" ;; esac case $func_quote_for_eval_unquoted_result in # Double-quote args containing shell metacharacters to delay # word splitting, command substitution and and variable # expansion for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") func_quote_for_eval_result="\"$func_quote_for_eval_unquoted_result\"" ;; *) func_quote_for_eval_result="$func_quote_for_eval_unquoted_result" esac } # func_quote_for_expand arg # Aesthetically quote ARG to be evaled later; same as above, # but do not quote variable references. func_quote_for_expand () { case $1 in *[\\\`\"]*) my_arg=`$ECHO "$1" | $SED \ -e "$double_quote_subst" -e "$sed_double_backslash"` ;; *) my_arg="$1" ;; esac case $my_arg in # Double-quote args containing shell metacharacters to delay # word splitting and command substitution for a subsequent eval. # Many Bourne shells cannot handle close brackets correctly # in scan sets, so we specify it separately. *[\[\~\#\^\&\*\(\)\{\}\|\;\<\>\?\'\ \ ]*|*]*|"") my_arg="\"$my_arg\"" ;; esac func_quote_for_expand_result="$my_arg" } # func_show_eval cmd [fail_exp] # Unless opt_silent is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. func_show_eval () { my_cmd="$1" my_fail_exp="${2-:}" ${opt_silent-false} || { func_quote_for_expand "$my_cmd" eval "func_echo $func_quote_for_expand_result" } if ${opt_dry_run-false}; then :; else eval "$my_cmd" my_status=$? if test "$my_status" -eq 0; then :; else eval "(exit $my_status); $my_fail_exp" fi fi } # func_show_eval_locale cmd [fail_exp] # Unless opt_silent is true, then output CMD. Then, if opt_dryrun is # not true, evaluate CMD. If the evaluation of CMD fails, and FAIL_EXP # is given, then evaluate it. Use the saved locale for evaluation. func_show_eval_locale () { my_cmd="$1" my_fail_exp="${2-:}" ${opt_silent-false} || { func_quote_for_expand "$my_cmd" eval "func_echo $func_quote_for_expand_result" } if ${opt_dry_run-false}; then :; else eval "$lt_user_locale $my_cmd" my_status=$? eval "$lt_safe_locale" if test "$my_status" -eq 0; then :; else eval "(exit $my_status); $my_fail_exp" fi fi } # func_tr_sh # Turn $1 into a string suitable for a shell variable name. # Result is stored in $func_tr_sh_result. All characters # not in the set a-zA-Z0-9_ are replaced with '_'. Further, # if $1 begins with a digit, a '_' is prepended as well. func_tr_sh () { case $1 in [0-9]* | *[!a-zA-Z0-9_]*) func_tr_sh_result=`$ECHO "$1" | $SED 's/^\([0-9]\)/_\1/; s/[^a-zA-Z0-9_]/_/g'` ;; * ) func_tr_sh_result=$1 ;; esac } # func_version # Echo version message to standard output and exit. func_version () { $opt_debug $SED -n '/(C)/!b go :more /\./!{ N s/\n# / / b more } :go /^# '$PROGRAM' (GNU /,/# warranty; / { s/^# // s/^# *$// s/\((C)\)[ 0-9,-]*\( [1-9][0-9]*\)/\1\2/ p }' < "$progpath" exit $? } # func_usage # Echo short help message to standard output and exit. func_usage () { $opt_debug $SED -n '/^# Usage:/,/^# *.*--help/ { s/^# // s/^# *$// s/\$progname/'$progname'/ p }' < "$progpath" echo $ECHO "run \`$progname --help | more' for full usage" exit $? } # func_help [NOEXIT] # Echo long help message to standard output and exit, # unless 'noexit' is passed as argument. func_help () { $opt_debug $SED -n '/^# Usage:/,/# Report bugs to/ { :print s/^# // s/^# *$// s*\$progname*'$progname'* s*\$host*'"$host"'* s*\$SHELL*'"$SHELL"'* s*\$LTCC*'"$LTCC"'* s*\$LTCFLAGS*'"$LTCFLAGS"'* s*\$LD*'"$LD"'* s/\$with_gnu_ld/'"$with_gnu_ld"'/ s/\$automake_version/'"`(${AUTOMAKE-automake} --version) 2>/dev/null |$SED 1q`"'/ s/\$autoconf_version/'"`(${AUTOCONF-autoconf} --version) 2>/dev/null |$SED 1q`"'/ p d } /^# .* home page:/b print /^# General help using/b print ' < "$progpath" ret=$? if test -z "$1"; then exit $ret fi } # func_missing_arg argname # Echo program name prefixed message to standard error and set global # exit_cmd. func_missing_arg () { $opt_debug func_error "missing argument for $1." exit_cmd=exit } # func_split_short_opt shortopt # Set func_split_short_opt_name and func_split_short_opt_arg shell # variables after splitting SHORTOPT after the 2nd character. func_split_short_opt () { my_sed_short_opt='1s/^\(..\).*$/\1/;q' my_sed_short_rest='1s/^..\(.*\)$/\1/;q' func_split_short_opt_name=`$ECHO "$1" | $SED "$my_sed_short_opt"` func_split_short_opt_arg=`$ECHO "$1" | $SED "$my_sed_short_rest"` } # func_split_short_opt may be replaced by extended shell implementation # func_split_long_opt longopt # Set func_split_long_opt_name and func_split_long_opt_arg shell # variables after splitting LONGOPT at the `=' sign. func_split_long_opt () { my_sed_long_opt='1s/^\(--[^=]*\)=.*/\1/;q' my_sed_long_arg='1s/^--[^=]*=//' func_split_long_opt_name=`$ECHO "$1" | $SED "$my_sed_long_opt"` func_split_long_opt_arg=`$ECHO "$1" | $SED "$my_sed_long_arg"` } # func_split_long_opt may be replaced by extended shell implementation exit_cmd=: magic="%%%MAGIC variable%%%" magic_exe="%%%MAGIC EXE variable%%%" # Global variables. nonopt= preserve_args= lo2o="s/\\.lo\$/.${objext}/" o2lo="s/\\.${objext}\$/.lo/" extracted_archives= extracted_serial=0 # If this variable is set in any of the actions, the command in it # will be execed at the end. This prevents here-documents from being # left over by shells. exec_cmd= # func_append var value # Append VALUE to the end of shell variable VAR. func_append () { eval "${1}=\$${1}\${2}" } # func_append may be replaced by extended shell implementation # func_append_quoted var value # Quote VALUE and append to the end of shell variable VAR, separated # by a space. func_append_quoted () { func_quote_for_eval "${2}" eval "${1}=\$${1}\\ \$func_quote_for_eval_result" } # func_append_quoted may be replaced by extended shell implementation # func_arith arithmetic-term... func_arith () { func_arith_result=`expr "${@}"` } # func_arith may be replaced by extended shell implementation # func_len string # STRING may not start with a hyphen. func_len () { func_len_result=`expr "${1}" : ".*" 2>/dev/null || echo $max_cmd_len` } # func_len may be replaced by extended shell implementation # func_lo2o object func_lo2o () { func_lo2o_result=`$ECHO "${1}" | $SED "$lo2o"` } # func_lo2o may be replaced by extended shell implementation # func_xform libobj-or-source func_xform () { func_xform_result=`$ECHO "${1}" | $SED 's/\.[^.]*$/.lo/'` } # func_xform may be replaced by extended shell implementation # func_fatal_configuration arg... # Echo program name prefixed message to standard error, followed by # a configuration failure hint, and exit. func_fatal_configuration () { func_error ${1+"$@"} func_error "See the $PACKAGE documentation for more information." func_fatal_error "Fatal configuration error." } # func_config # Display the configuration for all the tags in this script. func_config () { re_begincf='^# ### BEGIN LIBTOOL' re_endcf='^# ### END LIBTOOL' # Default configuration. $SED "1,/$re_begincf CONFIG/d;/$re_endcf CONFIG/,\$d" < "$progpath" # Now print the configurations for the tags. for tagname in $taglist; do $SED -n "/$re_begincf TAG CONFIG: $tagname\$/,/$re_endcf TAG CONFIG: $tagname\$/p" < "$progpath" done exit $? } # func_features # Display the features supported by this script. func_features () { echo "host: $host" if test "$build_libtool_libs" = yes; then echo "enable shared libraries" else echo "disable shared libraries" fi if test "$build_old_libs" = yes; then echo "enable static libraries" else echo "disable static libraries" fi exit $? } # func_enable_tag tagname # Verify that TAGNAME is valid, and either flag an error and exit, or # enable the TAGNAME tag. We also add TAGNAME to the global $taglist # variable here. func_enable_tag () { # Global variable: tagname="$1" re_begincf="^# ### BEGIN LIBTOOL TAG CONFIG: $tagname\$" re_endcf="^# ### END LIBTOOL TAG CONFIG: $tagname\$" sed_extractcf="/$re_begincf/,/$re_endcf/p" # Validate tagname. case $tagname in *[!-_A-Za-z0-9,/]*) func_fatal_error "invalid tag name: $tagname" ;; esac # Don't test for the "default" C tag, as we know it's # there but not specially marked. case $tagname in CC) ;; *) if $GREP "$re_begincf" "$progpath" >/dev/null 2>&1; then taglist="$taglist $tagname" # Evaluate the configuration. Be careful to quote the path # and the sed script, to avoid splitting on whitespace, but # also don't use non-portable quotes within backquotes within # quotes we have to do it in 2 steps: extractedcf=`$SED -n -e "$sed_extractcf" < "$progpath"` eval "$extractedcf" else func_error "ignoring unknown tag $tagname" fi ;; esac } # func_check_version_match # Ensure that we are using m4 macros, and libtool script from the same # release of libtool. func_check_version_match () { if test "$package_revision" != "$macro_revision"; then if test "$VERSION" != "$macro_version"; then if test -z "$macro_version"; then cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from an older release. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, but the $progname: definition of this LT_INIT comes from $PACKAGE $macro_version. $progname: You should recreate aclocal.m4 with macros from $PACKAGE $VERSION $progname: and run autoconf again. _LT_EOF fi else cat >&2 <<_LT_EOF $progname: Version mismatch error. This is $PACKAGE $VERSION, revision $package_revision, $progname: but the definition of this LT_INIT comes from revision $macro_revision. $progname: You should recreate aclocal.m4 with macros from revision $package_revision $progname: of $PACKAGE $VERSION and run autoconf again. _LT_EOF fi exit $EXIT_MISMATCH fi } # Shorthand for --mode=foo, only valid as the first argument case $1 in clean|clea|cle|cl) shift; set dummy --mode clean ${1+"$@"}; shift ;; compile|compil|compi|comp|com|co|c) shift; set dummy --mode compile ${1+"$@"}; shift ;; execute|execut|execu|exec|exe|ex|e) shift; set dummy --mode execute ${1+"$@"}; shift ;; finish|finis|fini|fin|fi|f) shift; set dummy --mode finish ${1+"$@"}; shift ;; install|instal|insta|inst|ins|in|i) shift; set dummy --mode install ${1+"$@"}; shift ;; link|lin|li|l) shift; set dummy --mode link ${1+"$@"}; shift ;; uninstall|uninstal|uninsta|uninst|unins|unin|uni|un|u) shift; set dummy --mode uninstall ${1+"$@"}; shift ;; esac # Option defaults: opt_debug=: opt_dry_run=false opt_config=false opt_preserve_dup_deps=false opt_features=false opt_finish=false opt_help=false opt_help_all=false opt_silent=: opt_warning=: opt_verbose=: opt_silent=false opt_verbose=false # Parse options once, thoroughly. This comes as soon as possible in the # script to make things like `--version' happen as quickly as we can. { # this just eases exit handling while test $# -gt 0; do opt="$1" shift case $opt in --debug|-x) opt_debug='set -x' func_echo "enabling shell trace mode" $opt_debug ;; --dry-run|--dryrun|-n) opt_dry_run=: ;; --config) opt_config=: func_config ;; --dlopen|-dlopen) optarg="$1" opt_dlopen="${opt_dlopen+$opt_dlopen }$optarg" shift ;; --preserve-dup-deps) opt_preserve_dup_deps=: ;; --features) opt_features=: func_features ;; --finish) opt_finish=: set dummy --mode finish ${1+"$@"}; shift ;; --help) opt_help=: ;; --help-all) opt_help_all=: opt_help=': help-all' ;; --mode) test $# = 0 && func_missing_arg $opt && break optarg="$1" opt_mode="$optarg" case $optarg in # Valid mode arguments: clean|compile|execute|finish|install|link|relink|uninstall) ;; # Catch anything else as an error *) func_error "invalid argument for $opt" exit_cmd=exit break ;; esac shift ;; --no-silent|--no-quiet) opt_silent=false func_append preserve_args " $opt" ;; --no-warning|--no-warn) opt_warning=false func_append preserve_args " $opt" ;; --no-verbose) opt_verbose=false func_append preserve_args " $opt" ;; --silent|--quiet) opt_silent=: func_append preserve_args " $opt" opt_verbose=false ;; --verbose|-v) opt_verbose=: func_append preserve_args " $opt" opt_silent=false ;; --tag) test $# = 0 && func_missing_arg $opt && break optarg="$1" opt_tag="$optarg" func_append preserve_args " $opt $optarg" func_enable_tag "$optarg" shift ;; -\?|-h) func_usage ;; --help) func_help ;; --version) func_version ;; # Separate optargs to long options: --*=*) func_split_long_opt "$opt" set dummy "$func_split_long_opt_name" "$func_split_long_opt_arg" ${1+"$@"} shift ;; # Separate non-argument short options: -\?*|-h*|-n*|-v*) func_split_short_opt "$opt" set dummy "$func_split_short_opt_name" "-$func_split_short_opt_arg" ${1+"$@"} shift ;; --) break ;; -*) func_fatal_help "unrecognized option \`$opt'" ;; *) set dummy "$opt" ${1+"$@"}; shift; break ;; esac done # Validate options: # save first non-option argument if test "$#" -gt 0; then nonopt="$opt" shift fi # preserve --debug test "$opt_debug" = : || func_append preserve_args " --debug" case $host in *cygwin* | *mingw* | *pw32* | *cegcc*) # don't eliminate duplications in $postdeps and $predeps opt_duplicate_compiler_generated_deps=: ;; *) opt_duplicate_compiler_generated_deps=$opt_preserve_dup_deps ;; esac $opt_help || { # Sanity checks first: func_check_version_match if test "$build_libtool_libs" != yes && test "$build_old_libs" != yes; then func_fatal_configuration "not configured to build any kind of library" fi # Darwin sucks eval std_shrext=\"$shrext_cmds\" # Only execute mode is allowed to have -dlopen flags. if test -n "$opt_dlopen" && test "$opt_mode" != execute; then func_error "unrecognized option \`-dlopen'" $ECHO "$help" 1>&2 exit $EXIT_FAILURE fi # Change the help message to a mode-specific one. generic_help="$help" help="Try \`$progname --help --mode=$opt_mode' for more information." } # Bail if the options were screwed $exit_cmd $EXIT_FAILURE } ## ----------- ## ## Main. ## ## ----------- ## # func_lalib_p file # True iff FILE is a libtool `.la' library or `.lo' object file. # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_lalib_p () { test -f "$1" && $SED -e 4q "$1" 2>/dev/null \ | $GREP "^# Generated by .*$PACKAGE" > /dev/null 2>&1 } # func_lalib_unsafe_p file # True iff FILE is a libtool `.la' library or `.lo' object file. # This function implements the same check as func_lalib_p without # resorting to external programs. To this end, it redirects stdin and # closes it afterwards, without saving the original file descriptor. # As a safety measure, use it only where a negative result would be # fatal anyway. Works if `file' does not exist. func_lalib_unsafe_p () { lalib_p=no if test -f "$1" && test -r "$1" && exec 5<&0 <"$1"; then for lalib_p_l in 1 2 3 4 do read lalib_p_line case "$lalib_p_line" in \#\ Generated\ by\ *$PACKAGE* ) lalib_p=yes; break;; esac done exec 0<&5 5<&- fi test "$lalib_p" = yes } # func_ltwrapper_script_p file # True iff FILE is a libtool wrapper script # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_script_p () { func_lalib_p "$1" } # func_ltwrapper_executable_p file # True iff FILE is a libtool wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_executable_p () { func_ltwrapper_exec_suffix= case $1 in *.exe) ;; *) func_ltwrapper_exec_suffix=.exe ;; esac $GREP "$magic_exe" "$1$func_ltwrapper_exec_suffix" >/dev/null 2>&1 } # func_ltwrapper_scriptname file # Assumes file is an ltwrapper_executable # uses $file to determine the appropriate filename for a # temporary ltwrapper_script. func_ltwrapper_scriptname () { func_dirname_and_basename "$1" "" "." func_stripname '' '.exe' "$func_basename_result" func_ltwrapper_scriptname_result="$func_dirname_result/$objdir/${func_stripname_result}_ltshwrapper" } # func_ltwrapper_p file # True iff FILE is a libtool wrapper script or wrapper executable # This function is only a basic sanity check; it will hardly flush out # determined imposters. func_ltwrapper_p () { func_ltwrapper_script_p "$1" || func_ltwrapper_executable_p "$1" } # func_execute_cmds commands fail_cmd # Execute tilde-delimited COMMANDS. # If FAIL_CMD is given, eval that upon failure. # FAIL_CMD may read-access the current command in variable CMD! func_execute_cmds () { $opt_debug save_ifs=$IFS; IFS='~' for cmd in $1; do IFS=$save_ifs eval cmd=\"$cmd\" func_show_eval "$cmd" "${2-:}" done IFS=$save_ifs } # func_source file # Source FILE, adding directory component if necessary. # Note that it is not necessary on cygwin/mingw to append a dot to # FILE even if both FILE and FILE.exe exist: automatic-append-.exe # behavior happens only for exec(3), not for open(2)! Also, sourcing # `FILE.' does not work on cygwin managed mounts. func_source () { $opt_debug case $1 in */* | *\\*) . "$1" ;; *) . "./$1" ;; esac } # func_resolve_sysroot PATH # Replace a leading = in PATH with a sysroot. Store the result into # func_resolve_sysroot_result func_resolve_sysroot () { func_resolve_sysroot_result=$1 case $func_resolve_sysroot_result in =*) func_stripname '=' '' "$func_resolve_sysroot_result" func_resolve_sysroot_result=$lt_sysroot$func_stripname_result ;; esac } # func_replace_sysroot PATH # If PATH begins with the sysroot, replace it with = and # store the result into func_replace_sysroot_result. func_replace_sysroot () { case "$lt_sysroot:$1" in ?*:"$lt_sysroot"*) func_stripname "$lt_sysroot" '' "$1" func_replace_sysroot_result="=$func_stripname_result" ;; *) # Including no sysroot. func_replace_sysroot_result=$1 ;; esac } # func_infer_tag arg # Infer tagged configuration to use if any are available and # if one wasn't chosen via the "--tag" command line option. # Only attempt this if the compiler in the base compile # command doesn't match the default compiler. # arg is usually of the form 'gcc ...' func_infer_tag () { $opt_debug if test -n "$available_tags" && test -z "$tagname"; then CC_quoted= for arg in $CC; do func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case $@ in # Blanks in the command may have been stripped by the calling shell, # but not from the CC environment variable when configure was run. " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) ;; # Blanks at the start of $base_compile will cause this to fail # if we don't check for them as well. *) for z in $available_tags; do if $GREP "^# ### BEGIN LIBTOOL TAG CONFIG: $z$" < "$progpath" > /dev/null; then # Evaluate the configuration. eval "`${SED} -n -e '/^# ### BEGIN LIBTOOL TAG CONFIG: '$z'$/,/^# ### END LIBTOOL TAG CONFIG: '$z'$/p' < $progpath`" CC_quoted= for arg in $CC; do # Double-quote args containing other shell metacharacters. func_append_quoted CC_quoted "$arg" done CC_expanded=`func_echo_all $CC` CC_quoted_expanded=`func_echo_all $CC_quoted` case "$@ " in " $CC "* | "$CC "* | " $CC_expanded "* | "$CC_expanded "* | \ " $CC_quoted"* | "$CC_quoted "* | " $CC_quoted_expanded "* | "$CC_quoted_expanded "*) # The compiler in the base compile command matches # the one in the tagged configuration. # Assume this is the tagged configuration we want. tagname=$z break ;; esac fi done # If $tagname still isn't set, then no tagged configuration # was found and let the user know that the "--tag" command # line option must be used. if test -z "$tagname"; then func_echo "unable to infer tagged configuration" func_fatal_error "specify a tag with \`--tag'" # else # func_verbose "using $tagname tagged configuration" fi ;; esac fi } # func_write_libtool_object output_name pic_name nonpic_name # Create a libtool object file (analogous to a ".la" file), # but don't create it if we're doing a dry run. func_write_libtool_object () { write_libobj=${1} if test "$build_libtool_libs" = yes; then write_lobj=\'${2}\' else write_lobj=none fi if test "$build_old_libs" = yes; then write_oldobj=\'${3}\' else write_oldobj=none fi $opt_dry_run || { cat >${write_libobj}T </dev/null` if test "$?" -eq 0 && test -n "${func_convert_core_file_wine_to_w32_tmp}"; then func_convert_core_file_wine_to_w32_result=`$ECHO "$func_convert_core_file_wine_to_w32_tmp" | $SED -e "$lt_sed_naive_backslashify"` else func_convert_core_file_wine_to_w32_result= fi fi } # end: func_convert_core_file_wine_to_w32 # func_convert_core_path_wine_to_w32 ARG # Helper function used by path conversion functions when $build is *nix, and # $host is mingw, cygwin, or some other w32 environment. Relies on a correctly # configured wine environment available, with the winepath program in $build's # $PATH. Assumes ARG has no leading or trailing path separator characters. # # ARG is path to be converted from $build format to win32. # Result is available in $func_convert_core_path_wine_to_w32_result. # Unconvertible file (directory) names in ARG are skipped; if no directory names # are convertible, then the result may be empty. func_convert_core_path_wine_to_w32 () { $opt_debug # unfortunately, winepath doesn't convert paths, only file names func_convert_core_path_wine_to_w32_result="" if test -n "$1"; then oldIFS=$IFS IFS=: for func_convert_core_path_wine_to_w32_f in $1; do IFS=$oldIFS func_convert_core_file_wine_to_w32 "$func_convert_core_path_wine_to_w32_f" if test -n "$func_convert_core_file_wine_to_w32_result" ; then if test -z "$func_convert_core_path_wine_to_w32_result"; then func_convert_core_path_wine_to_w32_result="$func_convert_core_file_wine_to_w32_result" else func_append func_convert_core_path_wine_to_w32_result ";$func_convert_core_file_wine_to_w32_result" fi fi done IFS=$oldIFS fi } # end: func_convert_core_path_wine_to_w32 # func_cygpath ARGS... # Wrapper around calling the cygpath program via LT_CYGPATH. This is used when # when (1) $build is *nix and Cygwin is hosted via a wine environment; or (2) # $build is MSYS and $host is Cygwin, or (3) $build is Cygwin. In case (1) or # (2), returns the Cygwin file name or path in func_cygpath_result (input # file name or path is assumed to be in w32 format, as previously converted # from $build's *nix or MSYS format). In case (3), returns the w32 file name # or path in func_cygpath_result (input file name or path is assumed to be in # Cygwin format). Returns an empty string on error. # # ARGS are passed to cygpath, with the last one being the file name or path to # be converted. # # Specify the absolute *nix (or w32) name to cygpath in the LT_CYGPATH # environment variable; do not put it in $PATH. func_cygpath () { $opt_debug if test -n "$LT_CYGPATH" && test -f "$LT_CYGPATH"; then func_cygpath_result=`$LT_CYGPATH "$@" 2>/dev/null` if test "$?" -ne 0; then # on failure, ensure result is empty func_cygpath_result= fi else func_cygpath_result= func_error "LT_CYGPATH is empty or specifies non-existent file: \`$LT_CYGPATH'" fi } #end: func_cygpath # func_convert_core_msys_to_w32 ARG # Convert file name or path ARG from MSYS format to w32 format. Return # result in func_convert_core_msys_to_w32_result. func_convert_core_msys_to_w32 () { $opt_debug # awkward: cmd appends spaces to result func_convert_core_msys_to_w32_result=`( cmd //c echo "$1" ) 2>/dev/null | $SED -e 's/[ ]*$//' -e "$lt_sed_naive_backslashify"` } #end: func_convert_core_msys_to_w32 # func_convert_file_check ARG1 ARG2 # Verify that ARG1 (a file name in $build format) was converted to $host # format in ARG2. Otherwise, emit an error message, but continue (resetting # func_to_host_file_result to ARG1). func_convert_file_check () { $opt_debug if test -z "$2" && test -n "$1" ; then func_error "Could not determine host file name corresponding to" func_error " \`$1'" func_error "Continuing, but uninstalled executables may not work." # Fallback: func_to_host_file_result="$1" fi } # end func_convert_file_check # func_convert_path_check FROM_PATHSEP TO_PATHSEP FROM_PATH TO_PATH # Verify that FROM_PATH (a path in $build format) was converted to $host # format in TO_PATH. Otherwise, emit an error message, but continue, resetting # func_to_host_file_result to a simplistic fallback value (see below). func_convert_path_check () { $opt_debug if test -z "$4" && test -n "$3"; then func_error "Could not determine the host path corresponding to" func_error " \`$3'" func_error "Continuing, but uninstalled executables may not work." # Fallback. This is a deliberately simplistic "conversion" and # should not be "improved". See libtool.info. if test "x$1" != "x$2"; then lt_replace_pathsep_chars="s|$1|$2|g" func_to_host_path_result=`echo "$3" | $SED -e "$lt_replace_pathsep_chars"` else func_to_host_path_result="$3" fi fi } # end func_convert_path_check # func_convert_path_front_back_pathsep FRONTPAT BACKPAT REPL ORIG # Modifies func_to_host_path_result by prepending REPL if ORIG matches FRONTPAT # and appending REPL if ORIG matches BACKPAT. func_convert_path_front_back_pathsep () { $opt_debug case $4 in $1 ) func_to_host_path_result="$3$func_to_host_path_result" ;; esac case $4 in $2 ) func_append func_to_host_path_result "$3" ;; esac } # end func_convert_path_front_back_pathsep ################################################## # $build to $host FILE NAME CONVERSION FUNCTIONS # ################################################## # invoked via `$to_host_file_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # Result will be available in $func_to_host_file_result. # func_to_host_file ARG # Converts the file name ARG from $build format to $host format. Return result # in func_to_host_file_result. func_to_host_file () { $opt_debug $to_host_file_cmd "$1" } # end func_to_host_file # func_to_tool_file ARG LAZY # converts the file name ARG from $build format to toolchain format. Return # result in func_to_tool_file_result. If the conversion in use is listed # in (the comma separated) LAZY, no conversion takes place. func_to_tool_file () { $opt_debug case ,$2, in *,"$to_tool_file_cmd",*) func_to_tool_file_result=$1 ;; *) $to_tool_file_cmd "$1" func_to_tool_file_result=$func_to_host_file_result ;; esac } # end func_to_tool_file # func_convert_file_noop ARG # Copy ARG to func_to_host_file_result. func_convert_file_noop () { func_to_host_file_result="$1" } # end func_convert_file_noop # func_convert_file_msys_to_w32 ARG # Convert file name ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_file_result. func_convert_file_msys_to_w32 () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_to_host_file_result="$func_convert_core_msys_to_w32_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_w32 # func_convert_file_cygwin_to_w32 ARG # Convert file name ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_file_cygwin_to_w32 () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then # because $build is cygwin, we call "the" cygpath in $PATH; no need to use # LT_CYGPATH in this case. func_to_host_file_result=`cygpath -m "$1"` fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_cygwin_to_w32 # func_convert_file_nix_to_w32 ARG # Convert file name ARG from *nix to w32 format. Requires a wine environment # and a working winepath. Returns result in func_to_host_file_result. func_convert_file_nix_to_w32 () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then func_convert_core_file_wine_to_w32 "$1" func_to_host_file_result="$func_convert_core_file_wine_to_w32_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_w32 # func_convert_file_msys_to_cygwin ARG # Convert file name ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_file_msys_to_cygwin () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then func_convert_core_msys_to_w32 "$1" func_cygpath -u "$func_convert_core_msys_to_w32_result" func_to_host_file_result="$func_cygpath_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_msys_to_cygwin # func_convert_file_nix_to_cygwin ARG # Convert file name ARG from *nix to Cygwin format. Requires Cygwin installed # in a wine environment, working winepath, and LT_CYGPATH set. Returns result # in func_to_host_file_result. func_convert_file_nix_to_cygwin () { $opt_debug func_to_host_file_result="$1" if test -n "$1"; then # convert from *nix to w32, then use cygpath to convert from w32 to cygwin. func_convert_core_file_wine_to_w32 "$1" func_cygpath -u "$func_convert_core_file_wine_to_w32_result" func_to_host_file_result="$func_cygpath_result" fi func_convert_file_check "$1" "$func_to_host_file_result" } # end func_convert_file_nix_to_cygwin ############################################# # $build to $host PATH CONVERSION FUNCTIONS # ############################################# # invoked via `$to_host_path_cmd ARG' # # In each case, ARG is the path to be converted from $build to $host format. # The result will be available in $func_to_host_path_result. # # Path separators are also converted from $build format to $host format. If # ARG begins or ends with a path separator character, it is preserved (but # converted to $host format) on output. # # All path conversion functions are named using the following convention: # file name conversion function : func_convert_file_X_to_Y () # path conversion function : func_convert_path_X_to_Y () # where, for any given $build/$host combination the 'X_to_Y' value is the # same. If conversion functions are added for new $build/$host combinations, # the two new functions must follow this pattern, or func_init_to_host_path_cmd # will break. # func_init_to_host_path_cmd # Ensures that function "pointer" variable $to_host_path_cmd is set to the # appropriate value, based on the value of $to_host_file_cmd. to_host_path_cmd= func_init_to_host_path_cmd () { $opt_debug if test -z "$to_host_path_cmd"; then func_stripname 'func_convert_file_' '' "$to_host_file_cmd" to_host_path_cmd="func_convert_path_${func_stripname_result}" fi } # func_to_host_path ARG # Converts the path ARG from $build format to $host format. Return result # in func_to_host_path_result. func_to_host_path () { $opt_debug func_init_to_host_path_cmd $to_host_path_cmd "$1" } # end func_to_host_path # func_convert_path_noop ARG # Copy ARG to func_to_host_path_result. func_convert_path_noop () { func_to_host_path_result="$1" } # end func_convert_path_noop # func_convert_path_msys_to_w32 ARG # Convert path ARG from (mingw) MSYS to (mingw) w32 format; automatic # conversion to w32 is not available inside the cwrapper. Returns result in # func_to_host_path_result. func_convert_path_msys_to_w32 () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # Remove leading and trailing path separator characters from ARG. MSYS # behavior is inconsistent here; cygpath turns them into '.;' and ';.'; # and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result="$func_convert_core_msys_to_w32_result" func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_msys_to_w32 # func_convert_path_cygwin_to_w32 ARG # Convert path ARG from Cygwin to w32 format. Returns result in # func_to_host_file_result. func_convert_path_cygwin_to_w32 () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_to_host_path_result=`cygpath -m -p "$func_to_host_path_tmp1"` func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_cygwin_to_w32 # func_convert_path_nix_to_w32 ARG # Convert path ARG from *nix to w32 format. Requires a wine environment and # a working winepath. Returns result in func_to_host_file_result. func_convert_path_nix_to_w32 () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_to_host_path_result="$func_convert_core_path_wine_to_w32_result" func_convert_path_check : ";" \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" ";" "$1" fi } # end func_convert_path_nix_to_w32 # func_convert_path_msys_to_cygwin ARG # Convert path ARG from MSYS to Cygwin format. Requires LT_CYGPATH set. # Returns result in func_to_host_file_result. func_convert_path_msys_to_cygwin () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # See func_convert_path_msys_to_w32: func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_msys_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_msys_to_w32_result" func_to_host_path_result="$func_cygpath_result" func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_msys_to_cygwin # func_convert_path_nix_to_cygwin ARG # Convert path ARG from *nix to Cygwin format. Requires Cygwin installed in a # a wine environment, working winepath, and LT_CYGPATH set. Returns result in # func_to_host_file_result. func_convert_path_nix_to_cygwin () { $opt_debug func_to_host_path_result="$1" if test -n "$1"; then # Remove leading and trailing path separator characters from # ARG. msys behavior is inconsistent here, cygpath turns them # into '.;' and ';.', and winepath ignores them completely. func_stripname : : "$1" func_to_host_path_tmp1=$func_stripname_result func_convert_core_path_wine_to_w32 "$func_to_host_path_tmp1" func_cygpath -u -p "$func_convert_core_path_wine_to_w32_result" func_to_host_path_result="$func_cygpath_result" func_convert_path_check : : \ "$func_to_host_path_tmp1" "$func_to_host_path_result" func_convert_path_front_back_pathsep ":*" "*:" : "$1" fi } # end func_convert_path_nix_to_cygwin # func_mode_compile arg... func_mode_compile () { $opt_debug # Get the compilation command and the source file. base_compile= srcfile="$nonopt" # always keep a non-empty value in "srcfile" suppress_opt=yes suppress_output= arg_mode=normal libobj= later= pie_flag= for arg do case $arg_mode in arg ) # do not "continue". Instead, add this to base_compile lastarg="$arg" arg_mode=normal ;; target ) libobj="$arg" arg_mode=normal continue ;; normal ) # Accept any command-line options. case $arg in -o) test -n "$libobj" && \ func_fatal_error "you cannot specify \`-o' more than once" arg_mode=target continue ;; -pie | -fpie | -fPIE) func_append pie_flag " $arg" continue ;; -shared | -static | -prefer-pic | -prefer-non-pic) func_append later " $arg" continue ;; -no-suppress) suppress_opt=no continue ;; -Xcompiler) arg_mode=arg # the next one goes into the "base_compile" arg list continue # The current "srcfile" will either be retained or ;; # replaced later. I would guess that would be a bug. -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result lastarg= save_ifs="$IFS"; IFS=',' for arg in $args; do IFS="$save_ifs" func_append_quoted lastarg "$arg" done IFS="$save_ifs" func_stripname ' ' '' "$lastarg" lastarg=$func_stripname_result # Add the arguments to base_compile. func_append base_compile " $lastarg" continue ;; *) # Accept the current argument as the source file. # The previous "srcfile" becomes the current argument. # lastarg="$srcfile" srcfile="$arg" ;; esac # case $arg ;; esac # case $arg_mode # Aesthetically quote the previous argument. func_append_quoted base_compile "$lastarg" done # for arg case $arg_mode in arg) func_fatal_error "you must specify an argument for -Xcompile" ;; target) func_fatal_error "you must specify a target with \`-o'" ;; *) # Get the name of the library object. test -z "$libobj" && { func_basename "$srcfile" libobj="$func_basename_result" } ;; esac # Recognize several different file suffixes. # If the user specifies -o file.o, it is replaced with file.lo case $libobj in *.[cCFSifmso] | \ *.ada | *.adb | *.ads | *.asm | \ *.c++ | *.cc | *.ii | *.class | *.cpp | *.cxx | \ *.[fF][09]? | *.for | *.java | *.go | *.obj | *.sx | *.cu | *.cup) func_xform "$libobj" libobj=$func_xform_result ;; esac case $libobj in *.lo) func_lo2o "$libobj"; obj=$func_lo2o_result ;; *) func_fatal_error "cannot determine name of library object from \`$libobj'" ;; esac func_infer_tag $base_compile for arg in $later; do case $arg in -shared) test "$build_libtool_libs" != yes && \ func_fatal_configuration "can not build a shared library" build_old_libs=no continue ;; -static) build_libtool_libs=no build_old_libs=yes continue ;; -prefer-pic) pic_mode=yes continue ;; -prefer-non-pic) pic_mode=no continue ;; esac done func_quote_for_eval "$libobj" test "X$libobj" != "X$func_quote_for_eval_result" \ && $ECHO "X$libobj" | $GREP '[]~#^*{};<>?"'"'"' &()|`$[]' \ && func_warning "libobj name \`$libobj' may not contain shell special characters." func_dirname_and_basename "$obj" "/" "" objname="$func_basename_result" xdir="$func_dirname_result" lobj=${xdir}$objdir/$objname test -z "$base_compile" && \ func_fatal_help "you must specify a compilation command" # Delete any leftover library objects. if test "$build_old_libs" = yes; then removelist="$obj $lobj $libobj ${libobj}T" else removelist="$lobj $libobj ${libobj}T" fi # On Cygwin there's no "real" PIC flag so we must build both object types case $host_os in cygwin* | mingw* | pw32* | os2* | cegcc*) pic_mode=default ;; esac if test "$pic_mode" = no && test "$deplibs_check_method" != pass_all; then # non-PIC code in shared libraries is not supported pic_mode=default fi # Calculate the filename of the output object if compiler does # not support -o with -c if test "$compiler_c_o" = no; then output_obj=`$ECHO "$srcfile" | $SED 's%^.*/%%; s%\.[^.]*$%%'`.${objext} lockfile="$output_obj.lock" else output_obj= need_locks=no lockfile= fi # Lock this critical section if it is needed # We use this script file to make the link, it avoids creating a new file if test "$need_locks" = yes; then until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done elif test "$need_locks" = warn; then if test -f "$lockfile"; then $ECHO "\ *** ERROR, $lockfile exists and contains: `cat $lockfile 2>/dev/null` This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support \`-c' and \`-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi func_append removelist " $output_obj" $ECHO "$srcfile" > "$lockfile" fi $opt_dry_run || $RM $removelist func_append removelist " $lockfile" trap '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' 1 2 15 func_to_tool_file "$srcfile" func_convert_file_msys_to_w32 srcfile=$func_to_tool_file_result func_quote_for_eval "$srcfile" qsrcfile=$func_quote_for_eval_result # Only build a PIC object if we are building libtool libraries. if test "$build_libtool_libs" = yes; then # Without this assignment, base_compile gets emptied. fbsd_hideous_sh_bug=$base_compile if test "$pic_mode" != no; then command="$base_compile $qsrcfile $pic_flag" else # Don't build PIC code command="$base_compile $qsrcfile" fi func_mkdir_p "$xdir$objdir" if test -z "$output_obj"; then # Place PIC objects in $objdir func_append command " -o $lobj" fi func_show_eval_locale "$command" \ 'test -n "$output_obj" && $RM $removelist; exit $EXIT_FAILURE' if test "$need_locks" = warn && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support \`-c' and \`-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed, then go on to compile the next one if test -n "$output_obj" && test "X$output_obj" != "X$lobj"; then func_show_eval '$MV "$output_obj" "$lobj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi # Allow error messages only from the first compilation. if test "$suppress_opt" = yes; then suppress_output=' >/dev/null 2>&1' fi fi # Only build a position-dependent object if we build old libraries. if test "$build_old_libs" = yes; then if test "$pic_mode" != yes; then # Don't build PIC code command="$base_compile $qsrcfile$pie_flag" else command="$base_compile $qsrcfile $pic_flag" fi if test "$compiler_c_o" = yes; then func_append command " -o $obj" fi # Suppress compiler output if we already did a PIC compilation. func_append command "$suppress_output" func_show_eval_locale "$command" \ '$opt_dry_run || $RM $removelist; exit $EXIT_FAILURE' if test "$need_locks" = warn && test "X`cat $lockfile 2>/dev/null`" != "X$srcfile"; then $ECHO "\ *** ERROR, $lockfile contains: `cat $lockfile 2>/dev/null` but it should contain: $srcfile This indicates that another process is trying to use the same temporary object file, and libtool could not work around it because your compiler does not support \`-c' and \`-o' together. If you repeat this compilation, it may succeed, by chance, but you had better avoid parallel builds (make -j) in this platform, or get a better compiler." $opt_dry_run || $RM $removelist exit $EXIT_FAILURE fi # Just move the object if needed if test -n "$output_obj" && test "X$output_obj" != "X$obj"; then func_show_eval '$MV "$output_obj" "$obj"' \ 'error=$?; $opt_dry_run || $RM $removelist; exit $error' fi fi $opt_dry_run || { func_write_libtool_object "$libobj" "$objdir/$objname" "$objname" # Unlock the critical section if it was locked if test "$need_locks" != no; then removelist=$lockfile $RM "$lockfile" fi } exit $EXIT_SUCCESS } $opt_help || { test "$opt_mode" = compile && func_mode_compile ${1+"$@"} } func_mode_help () { # We need to display help for each of the modes. case $opt_mode in "") # Generic help is extracted from the usage comments # at the start of this file. func_help ;; clean) $ECHO \ "Usage: $progname [OPTION]... --mode=clean RM [RM-OPTION]... FILE... Remove files from the build directory. RM is the name of the program to use to delete files associated with each FILE (typically \`/bin/rm'). RM-OPTIONS are options (such as \`-f') to be passed to RM. If FILE is a libtool library, object or program, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; compile) $ECHO \ "Usage: $progname [OPTION]... --mode=compile COMPILE-COMMAND... SOURCEFILE Compile a source file into a libtool library object. This mode accepts the following additional options: -o OUTPUT-FILE set the output file name to OUTPUT-FILE -no-suppress do not suppress compiler output for multiple passes -prefer-pic try to build PIC objects only -prefer-non-pic try to build non-PIC objects only -shared do not build a \`.o' file suitable for static linking -static only build a \`.o' file suitable for static linking -Wc,FLAG pass FLAG directly to the compiler COMPILE-COMMAND is a command to be used in creating a \`standard' object file from the given SOURCEFILE. The output file name is determined by removing the directory component from SOURCEFILE, then substituting the C source code suffix \`.c' with the library object suffix, \`.lo'." ;; execute) $ECHO \ "Usage: $progname [OPTION]... --mode=execute COMMAND [ARGS]... Automatically set library path, then run a program. This mode accepts the following additional options: -dlopen FILE add the directory containing FILE to the library path This mode sets the library path environment variable according to \`-dlopen' flags. If any of the ARGS are libtool executable wrappers, then they are translated into their corresponding uninstalled binary, and any of their required library directories are added to the library path. Then, COMMAND is executed, with ARGS as arguments." ;; finish) $ECHO \ "Usage: $progname [OPTION]... --mode=finish [LIBDIR]... Complete the installation of libtool libraries. Each LIBDIR is a directory that contains libtool libraries. The commands that this mode executes may require superuser privileges. Use the \`--dry-run' option if you just want to see what would be executed." ;; install) $ECHO \ "Usage: $progname [OPTION]... --mode=install INSTALL-COMMAND... Install executables or libraries. INSTALL-COMMAND is the installation command. The first component should be either the \`install' or \`cp' program. The following components of INSTALL-COMMAND are treated specially: -inst-prefix-dir PREFIX-DIR Use PREFIX-DIR as a staging area for installation The rest of the components are interpreted as arguments to that command (only BSD-compatible install options are recognized)." ;; link) $ECHO \ "Usage: $progname [OPTION]... --mode=link LINK-COMMAND... Link object files or libraries together to form another library, or to create an executable program. LINK-COMMAND is a command using the C compiler that you would use to create a program from several object files. The following components of LINK-COMMAND are treated specially: -all-static do not do any dynamic linking at all -avoid-version do not add a version suffix if possible -bindir BINDIR specify path to binaries directory (for systems where libraries must be found in the PATH setting at runtime) -dlopen FILE \`-dlpreopen' FILE if it cannot be dlopened at runtime -dlpreopen FILE link in FILE and add its symbols to lt_preloaded_symbols -export-dynamic allow symbols from OUTPUT-FILE to be resolved with dlsym(3) -export-symbols SYMFILE try to export only the symbols listed in SYMFILE -export-symbols-regex REGEX try to export only the symbols matching REGEX -LLIBDIR search LIBDIR for required installed libraries -lNAME OUTPUT-FILE requires the installed library libNAME -module build a library that can dlopened -no-fast-install disable the fast-install mode -no-install link a not-installable executable -no-undefined declare that a library does not refer to external symbols -o OUTPUT-FILE create OUTPUT-FILE from the specified objects -objectlist FILE Use a list of object files found in FILE to specify objects -precious-files-regex REGEX don't remove output files matching REGEX -release RELEASE specify package release information -rpath LIBDIR the created library will eventually be installed in LIBDIR -R[ ]LIBDIR add LIBDIR to the runtime path of programs and libraries -shared only do dynamic linking of libtool libraries -shrext SUFFIX override the standard shared library file extension -static do not do any dynamic linking of uninstalled libtool libraries -static-libtool-libs do not do any dynamic linking of libtool libraries -version-info CURRENT[:REVISION[:AGE]] specify library version info [each variable defaults to 0] -weak LIBNAME declare that the target provides the LIBNAME interface -Wc,FLAG -Xcompiler FLAG pass linker-specific FLAG directly to the compiler -Wl,FLAG -Xlinker FLAG pass linker-specific FLAG directly to the linker -XCClinker FLAG pass link-specific FLAG to the compiler driver (CC) All other options (arguments beginning with \`-') are ignored. Every other argument is treated as a filename. Files ending in \`.la' are treated as uninstalled libtool libraries, other files are standard or library object files. If the OUTPUT-FILE ends in \`.la', then a libtool library is created, only library objects (\`.lo' files) may be specified, and \`-rpath' is required, except when creating a convenience library. If OUTPUT-FILE ends in \`.a' or \`.lib', then a standard library is created using \`ar' and \`ranlib', or on Windows using \`lib'. If OUTPUT-FILE ends in \`.lo' or \`.${objext}', then a reloadable object file is created, otherwise an executable program is created." ;; uninstall) $ECHO \ "Usage: $progname [OPTION]... --mode=uninstall RM [RM-OPTION]... FILE... Remove libraries from an installation directory. RM is the name of the program to use to delete files associated with each FILE (typically \`/bin/rm'). RM-OPTIONS are options (such as \`-f') to be passed to RM. If FILE is a libtool library, all the files associated with it are deleted. Otherwise, only FILE itself is deleted using RM." ;; *) func_fatal_help "invalid operation mode \`$opt_mode'" ;; esac echo $ECHO "Try \`$progname --help' for more information about other modes." } # Now that we've collected a possible --mode arg, show help if necessary if $opt_help; then if test "$opt_help" = :; then func_mode_help else { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do func_mode_help done } | sed -n '1p; 2,$s/^Usage:/ or: /p' { func_help noexit for opt_mode in compile link execute install finish uninstall clean; do echo func_mode_help done } | sed '1d /^When reporting/,/^Report/{ H d } $x /information about other modes/d /more detailed .*MODE/d s/^Usage:.*--mode=\([^ ]*\) .*/Description of \1 mode:/' fi exit $? fi # func_mode_execute arg... func_mode_execute () { $opt_debug # The first argument is the command name. cmd="$nonopt" test -z "$cmd" && \ func_fatal_help "you must specify a COMMAND" # Handle -dlopen flags immediately. for file in $opt_dlopen; do test -f "$file" \ || func_fatal_help "\`$file' is not a file" dir= case $file in *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "\`$lib' is not a valid libtool archive" # Read the libtool library. dlname= library_names= func_source "$file" # Skip this library if it cannot be dlopened. if test -z "$dlname"; then # Warn if it was a shared library. test -n "$library_names" && \ func_warning "\`$file' was not linked with \`-export-dynamic'" continue fi func_dirname "$file" "" "." dir="$func_dirname_result" if test -f "$dir/$objdir/$dlname"; then func_append dir "/$objdir" else if test ! -f "$dir/$dlname"; then func_fatal_error "cannot find \`$dlname' in \`$dir' or \`$dir/$objdir'" fi fi ;; *.lo) # Just add the directory containing the .lo file. func_dirname "$file" "" "." dir="$func_dirname_result" ;; *) func_warning "\`-dlopen' is ignored for non-libtool libraries and objects" continue ;; esac # Get the absolute pathname. absdir=`cd "$dir" && pwd` test -n "$absdir" && dir="$absdir" # Now add the directory to shlibpath_var. if eval "test -z \"\$$shlibpath_var\""; then eval "$shlibpath_var=\"\$dir\"" else eval "$shlibpath_var=\"\$dir:\$$shlibpath_var\"" fi done # This variable tells wrapper scripts just to set shlibpath_var # rather than running their programs. libtool_execute_magic="$magic" # Check if any of the arguments is a wrapper script. args= for file do case $file in -* | *.la | *.lo ) ;; *) # Do a test to see if this is really a libtool program. if func_ltwrapper_script_p "$file"; then func_source "$file" # Transform arg to wrapped name. file="$progdir/$program" elif func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" func_source "$func_ltwrapper_scriptname_result" # Transform arg to wrapped name. file="$progdir/$program" fi ;; esac # Quote arguments (to preserve shell metacharacters). func_append_quoted args "$file" done if test "X$opt_dry_run" = Xfalse; then if test -n "$shlibpath_var"; then # Export the shlibpath_var. eval "export $shlibpath_var" fi # Restore saved environment variables for lt_var in LANG LANGUAGE LC_ALL LC_CTYPE LC_COLLATE LC_MESSAGES do eval "if test \"\${save_$lt_var+set}\" = set; then $lt_var=\$save_$lt_var; export $lt_var else $lt_unset $lt_var fi" done # Now prepare to actually exec the command. exec_cmd="\$cmd$args" else # Display what would be done. if test -n "$shlibpath_var"; then eval "\$ECHO \"\$shlibpath_var=\$$shlibpath_var\"" echo "export $shlibpath_var" fi $ECHO "$cmd$args" exit $EXIT_SUCCESS fi } test "$opt_mode" = execute && func_mode_execute ${1+"$@"} # func_mode_finish arg... func_mode_finish () { $opt_debug libs= libdirs= admincmds= for opt in "$nonopt" ${1+"$@"} do if test -d "$opt"; then func_append libdirs " $opt" elif test -f "$opt"; then if func_lalib_unsafe_p "$opt"; then func_append libs " $opt" else func_warning "\`$opt' is not a valid libtool archive" fi else func_fatal_error "invalid argument \`$opt'" fi done if test -n "$libs"; then if test -n "$lt_sysroot"; then sysroot_regex=`$ECHO "$lt_sysroot" | $SED "$sed_make_literal_regex"` sysroot_cmd="s/\([ ']\)$sysroot_regex/\1/g;" else sysroot_cmd= fi # Remove sysroot references if $opt_dry_run; then for lib in $libs; do echo "removing references to $lt_sysroot and \`=' prefixes from $lib" done else tmpdir=`func_mktempdir` for lib in $libs; do sed -e "${sysroot_cmd} s/\([ ']-[LR]\)=/\1/g; s/\([ ']\)=/\1/g" $lib \ > $tmpdir/tmp-la mv -f $tmpdir/tmp-la $lib done ${RM}r "$tmpdir" fi fi if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then for libdir in $libdirs; do if test -n "$finish_cmds"; then # Do each command in the finish commands. func_execute_cmds "$finish_cmds" 'admincmds="$admincmds '"$cmd"'"' fi if test -n "$finish_eval"; then # Do the single finish_eval. eval cmds=\"$finish_eval\" $opt_dry_run || eval "$cmds" || func_append admincmds " $cmds" fi done fi # Exit here if they wanted silent mode. $opt_silent && exit $EXIT_SUCCESS if test -n "$finish_cmds$finish_eval" && test -n "$libdirs"; then echo "----------------------------------------------------------------------" echo "Libraries have been installed in:" for libdir in $libdirs; do $ECHO " $libdir" done echo echo "If you ever happen to want to link against installed libraries" echo "in a given directory, LIBDIR, you must either use libtool, and" echo "specify the full pathname of the library, or use the \`-LLIBDIR'" echo "flag during linking and do at least one of the following:" if test -n "$shlibpath_var"; then echo " - add LIBDIR to the \`$shlibpath_var' environment variable" echo " during execution" fi if test -n "$runpath_var"; then echo " - add LIBDIR to the \`$runpath_var' environment variable" echo " during linking" fi if test -n "$hardcode_libdir_flag_spec"; then libdir=LIBDIR eval flag=\"$hardcode_libdir_flag_spec\" $ECHO " - use the \`$flag' linker flag" fi if test -n "$admincmds"; then $ECHO " - have your system administrator run these commands:$admincmds" fi if test -f /etc/ld.so.conf; then echo " - have your system administrator add LIBDIR to \`/etc/ld.so.conf'" fi echo echo "See any operating system documentation about shared libraries for" case $host in solaris2.[6789]|solaris2.1[0-9]) echo "more information, such as the ld(1), crle(1) and ld.so(8) manual" echo "pages." ;; *) echo "more information, such as the ld(1) and ld.so(8) manual pages." ;; esac echo "----------------------------------------------------------------------" fi exit $EXIT_SUCCESS } test "$opt_mode" = finish && func_mode_finish ${1+"$@"} # func_mode_install arg... func_mode_install () { $opt_debug # There may be an optional sh(1) argument at the beginning of # install_prog (especially on Windows NT). if test "$nonopt" = "$SHELL" || test "$nonopt" = /bin/sh || # Allow the use of GNU shtool's install command. case $nonopt in *shtool*) :;; *) false;; esac; then # Aesthetically quote it. func_quote_for_eval "$nonopt" install_prog="$func_quote_for_eval_result " arg=$1 shift else install_prog= arg=$nonopt fi # The real first argument should be the name of the installation program. # Aesthetically quote it. func_quote_for_eval "$arg" func_append install_prog "$func_quote_for_eval_result" install_shared_prog=$install_prog case " $install_prog " in *[\\\ /]cp\ *) install_cp=: ;; *) install_cp=false ;; esac # We need to accept at least all the BSD install flags. dest= files= opts= prev= install_type= isdir=no stripme= no_mode=: for arg do arg2= if test -n "$dest"; then func_append files " $dest" dest=$arg continue fi case $arg in -d) isdir=yes ;; -f) if $install_cp; then :; else prev=$arg fi ;; -g | -m | -o) prev=$arg ;; -s) stripme=" -s" continue ;; -*) ;; *) # If the previous option needed an argument, then skip it. if test -n "$prev"; then if test "x$prev" = x-m && test -n "$install_override_mode"; then arg2=$install_override_mode no_mode=false fi prev= else dest=$arg continue fi ;; esac # Aesthetically quote the argument. func_quote_for_eval "$arg" func_append install_prog " $func_quote_for_eval_result" if test -n "$arg2"; then func_quote_for_eval "$arg2" fi func_append install_shared_prog " $func_quote_for_eval_result" done test -z "$install_prog" && \ func_fatal_help "you must specify an install program" test -n "$prev" && \ func_fatal_help "the \`$prev' option requires an argument" if test -n "$install_override_mode" && $no_mode; then if $install_cp; then :; else func_quote_for_eval "$install_override_mode" func_append install_shared_prog " -m $func_quote_for_eval_result" fi fi if test -z "$files"; then if test -z "$dest"; then func_fatal_help "no file or destination specified" else func_fatal_help "you must specify a destination" fi fi # Strip any trailing slash from the destination. func_stripname '' '/' "$dest" dest=$func_stripname_result # Check to see that the destination is a directory. test -d "$dest" && isdir=yes if test "$isdir" = yes; then destdir="$dest" destname= else func_dirname_and_basename "$dest" "" "." destdir="$func_dirname_result" destname="$func_basename_result" # Not a directory, so check to see that there is only one file specified. set dummy $files; shift test "$#" -gt 1 && \ func_fatal_help "\`$dest' is not a directory" fi case $destdir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) for file in $files; do case $file in *.lo) ;; *) func_fatal_help "\`$destdir' must be an absolute directory name" ;; esac done ;; esac # This variable tells wrapper scripts just to set variables rather # than running their programs. libtool_install_magic="$magic" staticlibs= future_libdirs= current_libdirs= for file in $files; do # Do each installation. case $file in *.$libext) # Do the static libraries later. func_append staticlibs " $file" ;; *.la) func_resolve_sysroot "$file" file=$func_resolve_sysroot_result # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$file" \ || func_fatal_help "\`$file' is not a valid libtool archive" library_names= old_library= relink_command= func_source "$file" # Add the libdir to current_libdirs if it is the destination. if test "X$destdir" = "X$libdir"; then case "$current_libdirs " in *" $libdir "*) ;; *) func_append current_libdirs " $libdir" ;; esac else # Note the libdir as a future libdir. case "$future_libdirs " in *" $libdir "*) ;; *) func_append future_libdirs " $libdir" ;; esac fi func_dirname "$file" "/" "" dir="$func_dirname_result" func_append dir "$objdir" if test -n "$relink_command"; then # Determine the prefix the user has applied to our future dir. inst_prefix_dir=`$ECHO "$destdir" | $SED -e "s%$libdir\$%%"` # Don't allow the user to place us outside of our expected # location b/c this prevents finding dependent libraries that # are installed to the same prefix. # At present, this check doesn't affect windows .dll's that # are installed into $libdir/../bin (currently, that works fine) # but it's something to keep an eye on. test "$inst_prefix_dir" = "$destdir" && \ func_fatal_error "error: cannot install \`$file' to a directory not ending in $libdir" if test -n "$inst_prefix_dir"; then # Stick the inst_prefix_dir data into the link command. relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%-inst-prefix-dir $inst_prefix_dir%"` else relink_command=`$ECHO "$relink_command" | $SED "s%@inst_prefix_dir@%%"` fi func_warning "relinking \`$file'" func_show_eval "$relink_command" \ 'func_fatal_error "error: relink \`$file'\'' with the above command before installing it"' fi # See the names of the shared library. set dummy $library_names; shift if test -n "$1"; then realname="$1" shift srcname="$realname" test -n "$relink_command" && srcname="$realname"T # Install the shared library and build the symlinks. func_show_eval "$install_shared_prog $dir/$srcname $destdir/$realname" \ 'exit $?' tstripme="$stripme" case $host_os in cygwin* | mingw* | pw32* | cegcc*) case $realname in *.dll.a) tstripme="" ;; esac ;; esac if test -n "$tstripme" && test -n "$striplib"; then func_show_eval "$striplib $destdir/$realname" 'exit $?' fi if test "$#" -gt 0; then # Delete the old symlinks, and create new ones. # Try `ln -sf' first, because the `ln' binary might depend on # the symlink we replace! Solaris /bin/ln does not understand -f, # so we also need to try rm && ln -s. for linkname do test "$linkname" != "$realname" \ && func_show_eval "(cd $destdir && { $LN_S -f $realname $linkname || { $RM $linkname && $LN_S $realname $linkname; }; })" done fi # Do each command in the postinstall commands. lib="$destdir/$realname" func_execute_cmds "$postinstall_cmds" 'exit $?' fi # Install the pseudo-library for information purposes. func_basename "$file" name="$func_basename_result" instname="$dir/$name"i func_show_eval "$install_prog $instname $destdir/$name" 'exit $?' # Maybe install the static library, too. test -n "$old_library" && func_append staticlibs " $dir/$old_library" ;; *.lo) # Install (i.e. copy) a libtool object. # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile="$destdir/$destname" else func_basename "$file" destfile="$func_basename_result" destfile="$destdir/$destfile" fi # Deduce the name of the destination old-style object file. case $destfile in *.lo) func_lo2o "$destfile" staticdest=$func_lo2o_result ;; *.$objext) staticdest="$destfile" destfile= ;; *) func_fatal_help "cannot copy a libtool object to \`$destfile'" ;; esac # Install the libtool object if requested. test -n "$destfile" && \ func_show_eval "$install_prog $file $destfile" 'exit $?' # Install the old object if enabled. if test "$build_old_libs" = yes; then # Deduce the name of the old-style object file. func_lo2o "$file" staticobj=$func_lo2o_result func_show_eval "$install_prog \$staticobj \$staticdest" 'exit $?' fi exit $EXIT_SUCCESS ;; *) # Figure out destination file name, if it wasn't already specified. if test -n "$destname"; then destfile="$destdir/$destname" else func_basename "$file" destfile="$func_basename_result" destfile="$destdir/$destfile" fi # If the file is missing, and there is a .exe on the end, strip it # because it is most likely a libtool script we actually want to # install stripped_ext="" case $file in *.exe) if test ! -f "$file"; then func_stripname '' '.exe' "$file" file=$func_stripname_result stripped_ext=".exe" fi ;; esac # Do a test to see if this is really a libtool program. case $host in *cygwin* | *mingw*) if func_ltwrapper_executable_p "$file"; then func_ltwrapper_scriptname "$file" wrapper=$func_ltwrapper_scriptname_result else func_stripname '' '.exe' "$file" wrapper=$func_stripname_result fi ;; *) wrapper=$file ;; esac if func_ltwrapper_script_p "$wrapper"; then notinst_deplibs= relink_command= func_source "$wrapper" # Check the variables that should have been set. test -z "$generated_by_libtool_version" && \ func_fatal_error "invalid libtool wrapper script \`$wrapper'" finalize=yes for lib in $notinst_deplibs; do # Check to see that each library is installed. libdir= if test -f "$lib"; then func_source "$lib" fi libfile="$libdir/"`$ECHO "$lib" | $SED 's%^.*/%%g'` ### testsuite: skip nested quoting test if test -n "$libdir" && test ! -f "$libfile"; then func_warning "\`$lib' has not been installed in \`$libdir'" finalize=no fi done relink_command= func_source "$wrapper" outputname= if test "$fast_install" = no && test -n "$relink_command"; then $opt_dry_run || { if test "$finalize" = yes; then tmpdir=`func_mktempdir` func_basename "$file$stripped_ext" file="$func_basename_result" outputname="$tmpdir/$file" # Replace the output file specification. relink_command=`$ECHO "$relink_command" | $SED 's%@OUTPUT@%'"$outputname"'%g'` $opt_silent || { func_quote_for_expand "$relink_command" eval "func_echo $func_quote_for_expand_result" } if eval "$relink_command"; then : else func_error "error: relink \`$file' with the above command before installing it" $opt_dry_run || ${RM}r "$tmpdir" continue fi file="$outputname" else func_warning "cannot relink \`$file'" fi } else # Install the binary that we compiled earlier. file=`$ECHO "$file$stripped_ext" | $SED "s%\([^/]*\)$%$objdir/\1%"` fi fi # remove .exe since cygwin /usr/bin/install will append another # one anyway case $install_prog,$host in */usr/bin/install*,*cygwin*) case $file:$destfile in *.exe:*.exe) # this is ok ;; *.exe:*) destfile=$destfile.exe ;; *:*.exe) func_stripname '' '.exe' "$destfile" destfile=$func_stripname_result ;; esac ;; esac func_show_eval "$install_prog\$stripme \$file \$destfile" 'exit $?' $opt_dry_run || if test -n "$outputname"; then ${RM}r "$tmpdir" fi ;; esac done for file in $staticlibs; do func_basename "$file" name="$func_basename_result" # Set up the ranlib parameters. oldlib="$destdir/$name" func_to_tool_file "$oldlib" func_convert_file_msys_to_w32 tool_oldlib=$func_to_tool_file_result func_show_eval "$install_prog \$file \$oldlib" 'exit $?' if test -n "$stripme" && test -n "$old_striplib"; then func_show_eval "$old_striplib $tool_oldlib" 'exit $?' fi # Do each command in the postinstall commands. func_execute_cmds "$old_postinstall_cmds" 'exit $?' done test -n "$future_libdirs" && \ func_warning "remember to run \`$progname --finish$future_libdirs'" if test -n "$current_libdirs"; then # Maybe just do a dry run. $opt_dry_run && current_libdirs=" -n$current_libdirs" exec_cmd='$SHELL $progpath $preserve_args --finish$current_libdirs' else exit $EXIT_SUCCESS fi } test "$opt_mode" = install && func_mode_install ${1+"$@"} # func_generate_dlsyms outputname originator pic_p # Extract symbols from dlprefiles and create ${outputname}S.o with # a dlpreopen symbol table. func_generate_dlsyms () { $opt_debug my_outputname="$1" my_originator="$2" my_pic_p="${3-no}" my_prefix=`$ECHO "$my_originator" | sed 's%[^a-zA-Z0-9]%_%g'` my_dlsyms= if test -n "$dlfiles$dlprefiles" || test "$dlself" != no; then if test -n "$NM" && test -n "$global_symbol_pipe"; then my_dlsyms="${my_outputname}S.c" else func_error "not configured to extract global symbols from dlpreopened files" fi fi if test -n "$my_dlsyms"; then case $my_dlsyms in "") ;; *.c) # Discover the nlist of each of the dlfiles. nlist="$output_objdir/${my_outputname}.nm" func_show_eval "$RM $nlist ${nlist}S ${nlist}T" # Parse the name list into a source file. func_verbose "creating $output_objdir/$my_dlsyms" $opt_dry_run || $ECHO > "$output_objdir/$my_dlsyms" "\ /* $my_dlsyms - symbol resolution table for \`$my_outputname' dlsym emulation. */ /* Generated by $PROGRAM (GNU $PACKAGE$TIMESTAMP) $VERSION */ #ifdef __cplusplus extern \"C\" { #endif #if defined(__GNUC__) && (((__GNUC__ == 4) && (__GNUC_MINOR__ >= 4)) || (__GNUC__ > 4)) #pragma GCC diagnostic ignored \"-Wstrict-prototypes\" #endif /* Keep this code in sync between libtool.m4, ltmain, lt_system.h, and tests. */ #if defined(_WIN32) || defined(__CYGWIN__) || defined(_WIN32_WCE) /* DATA imports from DLLs on WIN32 con't be const, because runtime relocations are performed -- see ld's documentation on pseudo-relocs. */ # define LT_DLSYM_CONST #elif defined(__osf__) /* This system does not cope well with relocations in const data. */ # define LT_DLSYM_CONST #else # define LT_DLSYM_CONST const #endif /* External symbol declarations for the compiler. */\ " if test "$dlself" = yes; then func_verbose "generating symbol list for \`$output'" $opt_dry_run || echo ': @PROGRAM@ ' > "$nlist" # Add our own program objects to the symbol list. progfiles=`$ECHO "$objs$old_deplibs" | $SP2NL | $SED "$lo2o" | $NL2SP` for progfile in $progfiles; do func_to_tool_file "$progfile" func_convert_file_msys_to_w32 func_verbose "extracting global C symbols from \`$func_to_tool_file_result'" $opt_dry_run || eval "$NM $func_to_tool_file_result | $global_symbol_pipe >> '$nlist'" done if test -n "$exclude_expsyms"; then $opt_dry_run || { eval '$EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi if test -n "$export_symbols_regex"; then $opt_dry_run || { eval '$EGREP -e "$export_symbols_regex" "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' } fi # Prepare the list of exported symbols if test -z "$export_symbols"; then export_symbols="$output_objdir/$outputname.exp" $opt_dry_run || { $RM $export_symbols eval "${SED} -n -e '/^: @PROGRAM@ $/d' -e 's/^.* \(.*\)$/\1/p' "'< "$nlist" > "$export_symbols"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$export_symbols" >> "$output_objdir/$outputname.def"' ;; esac } else $opt_dry_run || { eval "${SED} -e 's/\([].[*^$]\)/\\\\\1/g' -e 's/^/ /' -e 's/$/$/'"' < "$export_symbols" > "$output_objdir/$outputname.exp"' eval '$GREP -f "$output_objdir/$outputname.exp" < "$nlist" > "$nlist"T' eval '$MV "$nlist"T "$nlist"' case $host in *cygwin* | *mingw* | *cegcc* ) eval "echo EXPORTS "'> "$output_objdir/$outputname.def"' eval 'cat "$nlist" >> "$output_objdir/$outputname.def"' ;; esac } fi fi for dlprefile in $dlprefiles; do func_verbose "extracting global C symbols from \`$dlprefile'" func_basename "$dlprefile" name="$func_basename_result" case $host in *cygwin* | *mingw* | *cegcc* ) # if an import library, we need to obtain dlname if func_win32_import_lib_p "$dlprefile"; then func_tr_sh "$dlprefile" eval "curr_lafile=\$libfile_$func_tr_sh_result" dlprefile_dlbasename="" if test -n "$curr_lafile" && func_lalib_p "$curr_lafile"; then # Use subshell, to avoid clobbering current variable values dlprefile_dlname=`source "$curr_lafile" && echo "$dlname"` if test -n "$dlprefile_dlname" ; then func_basename "$dlprefile_dlname" dlprefile_dlbasename="$func_basename_result" else # no lafile. user explicitly requested -dlpreopen . $sharedlib_from_linklib_cmd "$dlprefile" dlprefile_dlbasename=$sharedlib_from_linklib_result fi fi $opt_dry_run || { if test -n "$dlprefile_dlbasename" ; then eval '$ECHO ": $dlprefile_dlbasename" >> "$nlist"' else func_warning "Could not compute DLL name from $name" eval '$ECHO ": $name " >> "$nlist"' fi func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe | $SED -e '/I __imp/d' -e 's/I __nm_/D /;s/_nm__//' >> '$nlist'" } else # not an import lib $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } fi ;; *) $opt_dry_run || { eval '$ECHO ": $name " >> "$nlist"' func_to_tool_file "$dlprefile" func_convert_file_msys_to_w32 eval "$NM \"$func_to_tool_file_result\" 2>/dev/null | $global_symbol_pipe >> '$nlist'" } ;; esac done $opt_dry_run || { # Make sure we have at least an empty file. test -f "$nlist" || : > "$nlist" if test -n "$exclude_expsyms"; then $EGREP -v " ($exclude_expsyms)$" "$nlist" > "$nlist"T $MV "$nlist"T "$nlist" fi # Try sorting and uniquifying the output. if $GREP -v "^: " < "$nlist" | if sort -k 3 /dev/null 2>&1; then sort -k 3 else sort +2 fi | uniq > "$nlist"S; then : else $GREP -v "^: " < "$nlist" > "$nlist"S fi if test -f "$nlist"S; then eval "$global_symbol_to_cdecl"' < "$nlist"S >> "$output_objdir/$my_dlsyms"' else echo '/* NONE */' >> "$output_objdir/$my_dlsyms" fi echo >> "$output_objdir/$my_dlsyms" "\ /* The mapping between symbol names and symbols. */ typedef struct { const char *name; void *address; } lt_dlsymlist; extern LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[]; LT_DLSYM_CONST lt_dlsymlist lt_${my_prefix}_LTX_preloaded_symbols[] = {\ { \"$my_originator\", (void *) 0 }," case $need_lib_prefix in no) eval "$global_symbol_to_c_name_address" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; *) eval "$global_symbol_to_c_name_address_lib_prefix" < "$nlist" >> "$output_objdir/$my_dlsyms" ;; esac echo >> "$output_objdir/$my_dlsyms" "\ {0, (void *) 0} }; /* This works around a problem in FreeBSD linker */ #ifdef FREEBSD_WORKAROUND static const void *lt_preloaded_setup() { return lt_${my_prefix}_LTX_preloaded_symbols; } #endif #ifdef __cplusplus } #endif\ " } # !$opt_dry_run pic_flag_for_symtable= case "$compile_command " in *" -static "*) ;; *) case $host in # compiling the symbol table file with pic_flag works around # a FreeBSD bug that causes programs to crash when -lm is # linked before any other PIC object. But we must not use # pic_flag when linking with -static. The problem exists in # FreeBSD 2.2.6 and is fixed in FreeBSD 3.1. *-*-freebsd2.*|*-*-freebsd3.0*|*-*-freebsdelf3.0*) pic_flag_for_symtable=" $pic_flag -DFREEBSD_WORKAROUND" ;; *-*-hpux*) pic_flag_for_symtable=" $pic_flag" ;; *) if test "X$my_pic_p" != Xno; then pic_flag_for_symtable=" $pic_flag" fi ;; esac ;; esac symtab_cflags= for arg in $LTCFLAGS; do case $arg in -pie | -fpie | -fPIE) ;; *) func_append symtab_cflags " $arg" ;; esac done # Now compile the dynamic symbol file. func_show_eval '(cd $output_objdir && $LTCC$symtab_cflags -c$no_builtin_flag$pic_flag_for_symtable "$my_dlsyms")' 'exit $?' # Clean up the generated files. func_show_eval '$RM "$output_objdir/$my_dlsyms" "$nlist" "${nlist}S" "${nlist}T"' # Transform the symbol file into the correct name. symfileobj="$output_objdir/${my_outputname}S.$objext" case $host in *cygwin* | *mingw* | *cegcc* ) if test -f "$output_objdir/$my_outputname.def"; then compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$output_objdir/$my_outputname.def $symfileobj%"` else compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` fi ;; *) compile_command=`$ECHO "$compile_command" | $SED "s%@SYMFILE@%$symfileobj%"` finalize_command=`$ECHO "$finalize_command" | $SED "s%@SYMFILE@%$symfileobj%"` ;; esac ;; *) func_fatal_error "unknown suffix for \`$my_dlsyms'" ;; esac else # We keep going just in case the user didn't refer to # lt_preloaded_symbols. The linker will fail if global_symbol_pipe # really was required. # Nullify the symbol file. compile_command=`$ECHO "$compile_command" | $SED "s% @SYMFILE@%%"` finalize_command=`$ECHO "$finalize_command" | $SED "s% @SYMFILE@%%"` fi } # func_win32_libid arg # return the library type of file 'arg' # # Need a lot of goo to handle *both* DLLs and import libs # Has to be a shell function in order to 'eat' the argument # that is supplied when $file_magic_command is called. # Despite the name, also deal with 64 bit binaries. func_win32_libid () { $opt_debug win32_libid_type="unknown" win32_fileres=`file -L $1 2>/dev/null` case $win32_fileres in *ar\ archive\ import\ library*) # definitely import win32_libid_type="x86 archive import" ;; *ar\ archive*) # could be an import, or static # Keep the egrep pattern in sync with the one in _LT_CHECK_MAGIC_METHOD. if eval $OBJDUMP -f $1 | $SED -e '10q' 2>/dev/null | $EGREP 'file format (pei*-i386(.*architecture: i386)?|pe-arm-wince|pe-x86-64)' >/dev/null; then func_to_tool_file "$1" func_convert_file_msys_to_w32 win32_nmres=`eval $NM -f posix -A \"$func_to_tool_file_result\" | $SED -n -e ' 1,100{ / I /{ s,.*,import, p q } }'` case $win32_nmres in import*) win32_libid_type="x86 archive import";; *) win32_libid_type="x86 archive static";; esac fi ;; *DLL*) win32_libid_type="x86 DLL" ;; *executable*) # but shell scripts are "executable" too... case $win32_fileres in *MS\ Windows\ PE\ Intel*) win32_libid_type="x86 DLL" ;; esac ;; esac $ECHO "$win32_libid_type" } # func_cygming_dll_for_implib ARG # # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib () { $opt_debug sharedlib_from_linklib_result=`$DLLTOOL --identify-strict --identify "$1"` } # func_cygming_dll_for_implib_fallback_core SECTION_NAME LIBNAMEs # # The is the core of a fallback implementation of a # platform-specific function to extract the name of the # DLL associated with the specified import library LIBNAME. # # SECTION_NAME is either .idata$6 or .idata$7, depending # on the platform and compiler that created the implib. # # Echos the name of the DLL associated with the # specified import library. func_cygming_dll_for_implib_fallback_core () { $opt_debug match_literal=`$ECHO "$1" | $SED "$sed_make_literal_regex"` $OBJDUMP -s --section "$1" "$2" 2>/dev/null | $SED '/^Contents of section '"$match_literal"':/{ # Place marker at beginning of archive member dllname section s/.*/====MARK====/ p d } # These lines can sometimes be longer than 43 characters, but # are always uninteresting /:[ ]*file format pe[i]\{,1\}-/d /^In archive [^:]*:/d # Ensure marker is printed /^====MARK====/p # Remove all lines with less than 43 characters /^.\{43\}/!d # From remaining lines, remove first 43 characters s/^.\{43\}//' | $SED -n ' # Join marker and all lines until next marker into a single line /^====MARK====/ b para H $ b para b :para x s/\n//g # Remove the marker s/^====MARK====// # Remove trailing dots and whitespace s/[\. \t]*$// # Print /./p' | # we now have a list, one entry per line, of the stringified # contents of the appropriate section of all members of the # archive which possess that section. Heuristic: eliminate # all those which have a first or second character that is # a '.' (that is, objdump's representation of an unprintable # character.) This should work for all archives with less than # 0x302f exports -- but will fail for DLLs whose name actually # begins with a literal '.' or a single character followed by # a '.'. # # Of those that remain, print the first one. $SED -e '/^\./d;/^.\./d;q' } # func_cygming_gnu_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is a GNU/binutils-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_gnu_implib_p () { $opt_debug func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_gnu_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $EGREP ' (_head_[A-Za-z0-9_]+_[ad]l*|[A-Za-z0-9_]+_[ad]l*_iname)$'` test -n "$func_cygming_gnu_implib_tmp" } # func_cygming_ms_implib_p ARG # This predicate returns with zero status (TRUE) if # ARG is an MS-style import library. Returns # with nonzero status (FALSE) otherwise. func_cygming_ms_implib_p () { $opt_debug func_to_tool_file "$1" func_convert_file_msys_to_w32 func_cygming_ms_implib_tmp=`$NM "$func_to_tool_file_result" | eval "$global_symbol_pipe" | $GREP '_NULL_IMPORT_DESCRIPTOR'` test -n "$func_cygming_ms_implib_tmp" } # func_cygming_dll_for_implib_fallback ARG # Platform-specific function to extract the # name of the DLL associated with the specified # import library ARG. # # This fallback implementation is for use when $DLLTOOL # does not support the --identify-strict option. # Invoked by eval'ing the libtool variable # $sharedlib_from_linklib_cmd # Result is available in the variable # $sharedlib_from_linklib_result func_cygming_dll_for_implib_fallback () { $opt_debug if func_cygming_gnu_implib_p "$1" ; then # binutils import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$7' "$1"` elif func_cygming_ms_implib_p "$1" ; then # ms-generated import library sharedlib_from_linklib_result=`func_cygming_dll_for_implib_fallback_core '.idata$6' "$1"` else # unknown sharedlib_from_linklib_result="" fi } # func_extract_an_archive dir oldlib func_extract_an_archive () { $opt_debug f_ex_an_ar_dir="$1"; shift f_ex_an_ar_oldlib="$1" if test "$lock_old_archive_extraction" = yes; then lockfile=$f_ex_an_ar_oldlib.lock until $opt_dry_run || ln "$progpath" "$lockfile" 2>/dev/null; do func_echo "Waiting for $lockfile to be removed" sleep 2 done fi func_show_eval "(cd \$f_ex_an_ar_dir && $AR x \"\$f_ex_an_ar_oldlib\")" \ 'stat=$?; rm -f "$lockfile"; exit $stat' if test "$lock_old_archive_extraction" = yes; then $opt_dry_run || rm -f "$lockfile" fi if ($AR t "$f_ex_an_ar_oldlib" | sort | sort -uc >/dev/null 2>&1); then : else func_fatal_error "object name conflicts in archive: $f_ex_an_ar_dir/$f_ex_an_ar_oldlib" fi } # func_extract_archives gentop oldlib ... func_extract_archives () { $opt_debug my_gentop="$1"; shift my_oldlibs=${1+"$@"} my_oldobjs="" my_xlib="" my_xabs="" my_xdir="" for my_xlib in $my_oldlibs; do # Extract the objects. case $my_xlib in [\\/]* | [A-Za-z]:[\\/]*) my_xabs="$my_xlib" ;; *) my_xabs=`pwd`"/$my_xlib" ;; esac func_basename "$my_xlib" my_xlib="$func_basename_result" my_xlib_u=$my_xlib while :; do case " $extracted_archives " in *" $my_xlib_u "*) func_arith $extracted_serial + 1 extracted_serial=$func_arith_result my_xlib_u=lt$extracted_serial-$my_xlib ;; *) break ;; esac done extracted_archives="$extracted_archives $my_xlib_u" my_xdir="$my_gentop/$my_xlib_u" func_mkdir_p "$my_xdir" case $host in *-darwin*) func_verbose "Extracting $my_xabs" # Do not bother doing anything if just a dry run $opt_dry_run || { darwin_orig_dir=`pwd` cd $my_xdir || exit $? darwin_archive=$my_xabs darwin_curdir=`pwd` darwin_base_archive=`basename "$darwin_archive"` darwin_arches=`$LIPO -info "$darwin_archive" 2>/dev/null | $GREP Architectures 2>/dev/null || true` if test -n "$darwin_arches"; then darwin_arches=`$ECHO "$darwin_arches" | $SED -e 's/.*are://'` darwin_arch= func_verbose "$darwin_base_archive has multiple architectures $darwin_arches" for darwin_arch in $darwin_arches ; do func_mkdir_p "unfat-$$/${darwin_base_archive}-${darwin_arch}" $LIPO -thin $darwin_arch -output "unfat-$$/${darwin_base_archive}-${darwin_arch}/${darwin_base_archive}" "${darwin_archive}" cd "unfat-$$/${darwin_base_archive}-${darwin_arch}" func_extract_an_archive "`pwd`" "${darwin_base_archive}" cd "$darwin_curdir" $RM "unfat-$$/${darwin_base_archive}-${darwin_arch}/${darwin_base_archive}" done # $darwin_arches ## Okay now we've a bunch of thin objects, gotta fatten them up :) darwin_filelist=`find unfat-$$ -type f -name \*.o -print -o -name \*.lo -print | $SED -e "$basename" | sort -u` darwin_file= darwin_files= for darwin_file in $darwin_filelist; do darwin_files=`find unfat-$$ -name $darwin_file -print | sort | $NL2SP` $LIPO -create -output "$darwin_file" $darwin_files done # $darwin_filelist $RM -rf unfat-$$ cd "$darwin_orig_dir" else cd $darwin_orig_dir func_extract_an_archive "$my_xdir" "$my_xabs" fi # $darwin_arches } # !$opt_dry_run ;; *) func_extract_an_archive "$my_xdir" "$my_xabs" ;; esac my_oldobjs="$my_oldobjs "`find $my_xdir -name \*.$objext -print -o -name \*.lo -print | sort | $NL2SP` done func_extract_archives_result="$my_oldobjs" } # func_emit_wrapper [arg=no] # # Emit a libtool wrapper script on stdout. # Don't directly open a file because we may want to # incorporate the script contents within a cygwin/mingw # wrapper executable. Must ONLY be called from within # func_mode_link because it depends on a number of variables # set therein. # # ARG is the value that the WRAPPER_SCRIPT_BELONGS_IN_OBJDIR # variable will take. If 'yes', then the emitted script # will assume that the directory in which it is stored is # the $objdir directory. This is a cygwin/mingw-specific # behavior. func_emit_wrapper () { func_emit_wrapper_arg1=${1-no} $ECHO "\ #! $SHELL # $output - temporary wrapper script for $objdir/$outputname # Generated by $PROGRAM (GNU $PACKAGE$TIMESTAMP) $VERSION # # The $output program cannot be directly executed until all the libtool # libraries that it depends on are installed. # # This wrapper script should never be moved out of the build directory. # If it is, it will not operate correctly. # Sed substitution that helps us do robust quoting. It backslashifies # metacharacters that are still active within double-quoted strings. sed_quote_subst='$sed_quote_subst' # Be Bourne compatible if test -n \"\${ZSH_VERSION+set}\" && (emulate sh) >/dev/null 2>&1; then emulate sh NULLCMD=: # Zsh 3.x and 4.x performs word splitting on \${1+\"\$@\"}, which # is contrary to our usage. Disable this feature. alias -g '\${1+\"\$@\"}'='\"\$@\"' setopt NO_GLOB_SUBST else case \`(set -o) 2>/dev/null\` in *posix*) set -o posix;; esac fi BIN_SH=xpg4; export BIN_SH # for Tru64 DUALCASE=1; export DUALCASE # for MKS sh # The HP-UX ksh and POSIX shell print the target directory to stdout # if CDPATH is set. (unset CDPATH) >/dev/null 2>&1 && unset CDPATH relink_command=\"$relink_command\" # This environment variable determines our operation mode. if test \"\$libtool_install_magic\" = \"$magic\"; then # install mode needs the following variables: generated_by_libtool_version='$macro_version' notinst_deplibs='$notinst_deplibs' else # When we are sourced in execute mode, \$file and \$ECHO are already set. if test \"\$libtool_execute_magic\" != \"$magic\"; then file=\"\$0\"" qECHO=`$ECHO "$ECHO" | $SED "$sed_quote_subst"` $ECHO "\ # A function that is used when there is no print builtin or printf. func_fallback_echo () { eval 'cat <<_LTECHO_EOF \$1 _LTECHO_EOF' } ECHO=\"$qECHO\" fi # Very basic option parsing. These options are (a) specific to # the libtool wrapper, (b) are identical between the wrapper # /script/ and the wrapper /executable/ which is used only on # windows platforms, and (c) all begin with the string "--lt-" # (application programs are unlikely to have options which match # this pattern). # # There are only two supported options: --lt-debug and # --lt-dump-script. There is, deliberately, no --lt-help. # # The first argument to this parsing function should be the # script's $0 value, followed by "$@". lt_option_debug= func_parse_lt_options () { lt_script_arg0=\$0 shift for lt_opt do case \"\$lt_opt\" in --lt-debug) lt_option_debug=1 ;; --lt-dump-script) lt_dump_D=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%/[^/]*$%%'\` test \"X\$lt_dump_D\" = \"X\$lt_script_arg0\" && lt_dump_D=. lt_dump_F=\`\$ECHO \"X\$lt_script_arg0\" | $SED -e 's/^X//' -e 's%^.*/%%'\` cat \"\$lt_dump_D/\$lt_dump_F\" exit 0 ;; --lt-*) \$ECHO \"Unrecognized --lt- option: '\$lt_opt'\" 1>&2 exit 1 ;; esac done # Print the debug banner immediately: if test -n \"\$lt_option_debug\"; then echo \"${outputname}:${output}:\${LINENO}: libtool wrapper (GNU $PACKAGE$TIMESTAMP) $VERSION\" 1>&2 fi } # Used when --lt-debug. Prints its arguments to stdout # (redirection is the responsibility of the caller) func_lt_dump_args () { lt_dump_args_N=1; for lt_arg do \$ECHO \"${outputname}:${output}:\${LINENO}: newargv[\$lt_dump_args_N]: \$lt_arg\" lt_dump_args_N=\`expr \$lt_dump_args_N + 1\` done } # Core function for launching the target application func_exec_program_core () { " case $host in # Backslashes separate directories on plain windows *-*-mingw | *-*-os2* | *-cegcc*) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"${outputname}:${output}:\${LINENO}: newargv[0]: \$progdir\\\\\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir\\\\\$program\" \${1+\"\$@\"} " ;; *) $ECHO "\ if test -n \"\$lt_option_debug\"; then \$ECHO \"${outputname}:${output}:\${LINENO}: newargv[0]: \$progdir/\$program\" 1>&2 func_lt_dump_args \${1+\"\$@\"} 1>&2 fi exec \"\$progdir/\$program\" \${1+\"\$@\"} " ;; esac $ECHO "\ \$ECHO \"\$0: cannot exec \$program \$*\" 1>&2 exit 1 } # A function to encapsulate launching the target application # Strips options in the --lt-* namespace from \$@ and # launches target application with the remaining arguments. func_exec_program () { case \" \$* \" in *\\ --lt-*) for lt_wr_arg do case \$lt_wr_arg in --lt-*) ;; *) set x \"\$@\" \"\$lt_wr_arg\"; shift;; esac shift done ;; esac func_exec_program_core \${1+\"\$@\"} } # Parse options func_parse_lt_options \"\$0\" \${1+\"\$@\"} # Find the directory that this script lives in. thisdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*$%%'\` test \"x\$thisdir\" = \"x\$file\" && thisdir=. # Follow symbolic links until we get to the real thisdir. file=\`ls -ld \"\$file\" | $SED -n 's/.*-> //p'\` while test -n \"\$file\"; do destdir=\`\$ECHO \"\$file\" | $SED 's%/[^/]*\$%%'\` # If there was a directory component, then change thisdir. if test \"x\$destdir\" != \"x\$file\"; then case \"\$destdir\" in [\\\\/]* | [A-Za-z]:[\\\\/]*) thisdir=\"\$destdir\" ;; *) thisdir=\"\$thisdir/\$destdir\" ;; esac fi file=\`\$ECHO \"\$file\" | $SED 's%^.*/%%'\` file=\`ls -ld \"\$thisdir/\$file\" | $SED -n 's/.*-> //p'\` done # Usually 'no', except on cygwin/mingw when embedded into # the cwrapper. WRAPPER_SCRIPT_BELONGS_IN_OBJDIR=$func_emit_wrapper_arg1 if test \"\$WRAPPER_SCRIPT_BELONGS_IN_OBJDIR\" = \"yes\"; then # special case for '.' if test \"\$thisdir\" = \".\"; then thisdir=\`pwd\` fi # remove .libs from thisdir case \"\$thisdir\" in *[\\\\/]$objdir ) thisdir=\`\$ECHO \"\$thisdir\" | $SED 's%[\\\\/][^\\\\/]*$%%'\` ;; $objdir ) thisdir=. ;; esac fi # Try to get the absolute directory name. absdir=\`cd \"\$thisdir\" && pwd\` test -n \"\$absdir\" && thisdir=\"\$absdir\" " if test "$fast_install" = yes; then $ECHO "\ program=lt-'$outputname'$exeext progdir=\"\$thisdir/$objdir\" if test ! -f \"\$progdir/\$program\" || { file=\`ls -1dt \"\$progdir/\$program\" \"\$progdir/../\$program\" 2>/dev/null | ${SED} 1q\`; \\ test \"X\$file\" != \"X\$progdir/\$program\"; }; then file=\"\$\$-\$program\" if test ! -d \"\$progdir\"; then $MKDIR \"\$progdir\" else $RM \"\$progdir/\$file\" fi" $ECHO "\ # relink executable if necessary if test -n \"\$relink_command\"; then if relink_command_output=\`eval \$relink_command 2>&1\`; then : else $ECHO \"\$relink_command_output\" >&2 $RM \"\$progdir/\$file\" exit 1 fi fi $MV \"\$progdir/\$file\" \"\$progdir/\$program\" 2>/dev/null || { $RM \"\$progdir/\$program\"; $MV \"\$progdir/\$file\" \"\$progdir/\$program\"; } $RM \"\$progdir/\$file\" fi" else $ECHO "\ program='$outputname' progdir=\"\$thisdir/$objdir\" " fi $ECHO "\ if test -f \"\$progdir/\$program\"; then" # fixup the dll searchpath if we need to. # # Fix the DLL searchpath if we need to. Do this before prepending # to shlibpath, because on Windows, both are PATH and uninstalled # libraries must come first. if test -n "$dllsearchpath"; then $ECHO "\ # Add the dll search path components to the executable PATH PATH=$dllsearchpath:\$PATH " fi # Export our shlibpath_var if we have one. if test "$shlibpath_overrides_runpath" = yes && test -n "$shlibpath_var" && test -n "$temp_rpath"; then $ECHO "\ # Add our own library path to $shlibpath_var $shlibpath_var=\"$temp_rpath\$$shlibpath_var\" # Some systems cannot cope with colon-terminated $shlibpath_var # The second colon is a workaround for a bug in BeOS R4 sed $shlibpath_var=\`\$ECHO \"\$$shlibpath_var\" | $SED 's/::*\$//'\` export $shlibpath_var " fi $ECHO "\ if test \"\$libtool_execute_magic\" != \"$magic\"; then # Run the actual program with our arguments. func_exec_program \${1+\"\$@\"} fi else # The program doesn't exist. \$ECHO \"\$0: error: \\\`\$progdir/\$program' does not exist\" 1>&2 \$ECHO \"This script is just a wrapper for \$program.\" 1>&2 \$ECHO \"See the $PACKAGE documentation for more information.\" 1>&2 exit 1 fi fi\ " } # func_emit_cwrapperexe_src # emit the source code for a wrapper executable on stdout # Must ONLY be called from within func_mode_link because # it depends on a number of variable set therein. func_emit_cwrapperexe_src () { cat < #include #ifdef _MSC_VER # include # include # include #else # include # include # ifdef __CYGWIN__ # include # endif #endif #include #include #include #include #include #include #include #include /* declarations of non-ANSI functions */ #if defined(__MINGW32__) # ifdef __STRICT_ANSI__ int _putenv (const char *); # endif #elif defined(__CYGWIN__) # ifdef __STRICT_ANSI__ char *realpath (const char *, char *); int putenv (char *); int setenv (const char *, const char *, int); # endif /* #elif defined (other platforms) ... */ #endif /* portability defines, excluding path handling macros */ #if defined(_MSC_VER) # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv # define S_IXUSR _S_IEXEC # ifndef _INTPTR_T_DEFINED # define _INTPTR_T_DEFINED # define intptr_t int # endif #elif defined(__MINGW32__) # define setmode _setmode # define stat _stat # define chmod _chmod # define getcwd _getcwd # define putenv _putenv #elif defined(__CYGWIN__) # define HAVE_SETENV # define FOPEN_WB "wb" /* #elif defined (other platforms) ... */ #endif #if defined(PATH_MAX) # define LT_PATHMAX PATH_MAX #elif defined(MAXPATHLEN) # define LT_PATHMAX MAXPATHLEN #else # define LT_PATHMAX 1024 #endif #ifndef S_IXOTH # define S_IXOTH 0 #endif #ifndef S_IXGRP # define S_IXGRP 0 #endif /* path handling portability macros */ #ifndef DIR_SEPARATOR # define DIR_SEPARATOR '/' # define PATH_SEPARATOR ':' #endif #if defined (_WIN32) || defined (__MSDOS__) || defined (__DJGPP__) || \ defined (__OS2__) # define HAVE_DOS_BASED_FILE_SYSTEM # define FOPEN_WB "wb" # ifndef DIR_SEPARATOR_2 # define DIR_SEPARATOR_2 '\\' # endif # ifndef PATH_SEPARATOR_2 # define PATH_SEPARATOR_2 ';' # endif #endif #ifndef DIR_SEPARATOR_2 # define IS_DIR_SEPARATOR(ch) ((ch) == DIR_SEPARATOR) #else /* DIR_SEPARATOR_2 */ # define IS_DIR_SEPARATOR(ch) \ (((ch) == DIR_SEPARATOR) || ((ch) == DIR_SEPARATOR_2)) #endif /* DIR_SEPARATOR_2 */ #ifndef PATH_SEPARATOR_2 # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR) #else /* PATH_SEPARATOR_2 */ # define IS_PATH_SEPARATOR(ch) ((ch) == PATH_SEPARATOR_2) #endif /* PATH_SEPARATOR_2 */ #ifndef FOPEN_WB # define FOPEN_WB "w" #endif #ifndef _O_BINARY # define _O_BINARY 0 #endif #define XMALLOC(type, num) ((type *) xmalloc ((num) * sizeof(type))) #define XFREE(stale) do { \ if (stale) { free ((void *) stale); stale = 0; } \ } while (0) #if defined(LT_DEBUGWRAPPER) static int lt_debug = 1; #else static int lt_debug = 0; #endif const char *program_name = "libtool-wrapper"; /* in case xstrdup fails */ void *xmalloc (size_t num); char *xstrdup (const char *string); const char *base_name (const char *name); char *find_executable (const char *wrapper); char *chase_symlinks (const char *pathspec); int make_executable (const char *path); int check_executable (const char *path); char *strendzap (char *str, const char *pat); void lt_debugprintf (const char *file, int line, const char *fmt, ...); void lt_fatal (const char *file, int line, const char *message, ...); static const char *nonnull (const char *s); static const char *nonempty (const char *s); void lt_setenv (const char *name, const char *value); char *lt_extend_str (const char *orig_value, const char *add, int to_end); void lt_update_exe_path (const char *name, const char *value); void lt_update_lib_path (const char *name, const char *value); char **prepare_spawn (char **argv); void lt_dump_script (FILE *f); EOF cat <= 0) && (st.st_mode & (S_IXUSR | S_IXGRP | S_IXOTH))) return 1; else return 0; } int make_executable (const char *path) { int rval = 0; struct stat st; lt_debugprintf (__FILE__, __LINE__, "(make_executable): %s\n", nonempty (path)); if ((!path) || (!*path)) return 0; if (stat (path, &st) >= 0) { rval = chmod (path, st.st_mode | S_IXOTH | S_IXGRP | S_IXUSR); } return rval; } /* Searches for the full path of the wrapper. Returns newly allocated full path name if found, NULL otherwise Does not chase symlinks, even on platforms that support them. */ char * find_executable (const char *wrapper) { int has_slash = 0; const char *p; const char *p_next; /* static buffer for getcwd */ char tmp[LT_PATHMAX + 1]; int tmp_len; char *concat_name; lt_debugprintf (__FILE__, __LINE__, "(find_executable): %s\n", nonempty (wrapper)); if ((wrapper == NULL) || (*wrapper == '\0')) return NULL; /* Absolute path? */ #if defined (HAVE_DOS_BASED_FILE_SYSTEM) if (isalpha ((unsigned char) wrapper[0]) && wrapper[1] == ':') { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } else { #endif if (IS_DIR_SEPARATOR (wrapper[0])) { concat_name = xstrdup (wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } #if defined (HAVE_DOS_BASED_FILE_SYSTEM) } #endif for (p = wrapper; *p; p++) if (*p == '/') { has_slash = 1; break; } if (!has_slash) { /* no slashes; search PATH */ const char *path = getenv ("PATH"); if (path != NULL) { for (p = path; *p; p = p_next) { const char *q; size_t p_len; for (q = p; *q; q++) if (IS_PATH_SEPARATOR (*q)) break; p_len = q - p; p_next = (*q == '\0' ? q : q + 1); if (p_len == 0) { /* empty path: current directory */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); } else { concat_name = XMALLOC (char, p_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, p, p_len); concat_name[p_len] = '/'; strcpy (concat_name + p_len + 1, wrapper); } if (check_executable (concat_name)) return concat_name; XFREE (concat_name); } } /* not found in PATH; assume curdir */ } /* Relative path | not found in path: prepend cwd */ if (getcwd (tmp, LT_PATHMAX) == NULL) lt_fatal (__FILE__, __LINE__, "getcwd failed: %s", nonnull (strerror (errno))); tmp_len = strlen (tmp); concat_name = XMALLOC (char, tmp_len + 1 + strlen (wrapper) + 1); memcpy (concat_name, tmp, tmp_len); concat_name[tmp_len] = '/'; strcpy (concat_name + tmp_len + 1, wrapper); if (check_executable (concat_name)) return concat_name; XFREE (concat_name); return NULL; } char * chase_symlinks (const char *pathspec) { #ifndef S_ISLNK return xstrdup (pathspec); #else char buf[LT_PATHMAX]; struct stat s; char *tmp_pathspec = xstrdup (pathspec); char *p; int has_symlinks = 0; while (strlen (tmp_pathspec) && !has_symlinks) { lt_debugprintf (__FILE__, __LINE__, "checking path component for symlinks: %s\n", tmp_pathspec); if (lstat (tmp_pathspec, &s) == 0) { if (S_ISLNK (s.st_mode) != 0) { has_symlinks = 1; break; } /* search backwards for last DIR_SEPARATOR */ p = tmp_pathspec + strlen (tmp_pathspec) - 1; while ((p > tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) p--; if ((p == tmp_pathspec) && (!IS_DIR_SEPARATOR (*p))) { /* no more DIR_SEPARATORS left */ break; } *p = '\0'; } else { lt_fatal (__FILE__, __LINE__, "error accessing file \"%s\": %s", tmp_pathspec, nonnull (strerror (errno))); } } XFREE (tmp_pathspec); if (!has_symlinks) { return xstrdup (pathspec); } tmp_pathspec = realpath (pathspec, buf); if (tmp_pathspec == 0) { lt_fatal (__FILE__, __LINE__, "could not follow symlinks for %s", pathspec); } return xstrdup (tmp_pathspec); #endif } char * strendzap (char *str, const char *pat) { size_t len, patlen; assert (str != NULL); assert (pat != NULL); len = strlen (str); patlen = strlen (pat); if (patlen <= len) { str += len - patlen; if (strcmp (str, pat) == 0) *str = '\0'; } return str; } void lt_debugprintf (const char *file, int line, const char *fmt, ...) { va_list args; if (lt_debug) { (void) fprintf (stderr, "%s:%s:%d: ", program_name, file, line); va_start (args, fmt); (void) vfprintf (stderr, fmt, args); va_end (args); } } static void lt_error_core (int exit_status, const char *file, int line, const char *mode, const char *message, va_list ap) { fprintf (stderr, "%s:%s:%d: %s: ", program_name, file, line, mode); vfprintf (stderr, message, ap); fprintf (stderr, ".\n"); if (exit_status >= 0) exit (exit_status); } void lt_fatal (const char *file, int line, const char *message, ...) { va_list ap; va_start (ap, message); lt_error_core (EXIT_FAILURE, file, line, "FATAL", message, ap); va_end (ap); } static const char * nonnull (const char *s) { return s ? s : "(null)"; } static const char * nonempty (const char *s) { return (s && !*s) ? "(empty)" : nonnull (s); } void lt_setenv (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_setenv) setting '%s' to '%s'\n", nonnull (name), nonnull (value)); { #ifdef HAVE_SETENV /* always make a copy, for consistency with !HAVE_SETENV */ char *str = xstrdup (value); setenv (name, str, 1); #else int len = strlen (name) + 1 + strlen (value) + 1; char *str = XMALLOC (char, len); sprintf (str, "%s=%s", name, value); if (putenv (str) != EXIT_SUCCESS) { XFREE (str); } #endif } } char * lt_extend_str (const char *orig_value, const char *add, int to_end) { char *new_value; if (orig_value && *orig_value) { int orig_value_len = strlen (orig_value); int add_len = strlen (add); new_value = XMALLOC (char, add_len + orig_value_len + 1); if (to_end) { strcpy (new_value, orig_value); strcpy (new_value + orig_value_len, add); } else { strcpy (new_value, add); strcpy (new_value + add_len, orig_value); } } else { new_value = xstrdup (add); } return new_value; } void lt_update_exe_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_exe_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); /* some systems can't cope with a ':'-terminated path #' */ int len = strlen (new_value); while (((len = strlen (new_value)) > 0) && IS_PATH_SEPARATOR (new_value[len-1])) { new_value[len-1] = '\0'; } lt_setenv (name, new_value); XFREE (new_value); } } void lt_update_lib_path (const char *name, const char *value) { lt_debugprintf (__FILE__, __LINE__, "(lt_update_lib_path) modifying '%s' by prepending '%s'\n", nonnull (name), nonnull (value)); if (name && *name && value && *value) { char *new_value = lt_extend_str (getenv (name), value, 0); lt_setenv (name, new_value); XFREE (new_value); } } EOF case $host_os in mingw*) cat <<"EOF" /* Prepares an argument vector before calling spawn(). Note that spawn() does not by itself call the command interpreter (getenv ("COMSPEC") != NULL ? getenv ("COMSPEC") : ({ OSVERSIONINFO v; v.dwOSVersionInfoSize = sizeof(OSVERSIONINFO); GetVersionEx(&v); v.dwPlatformId == VER_PLATFORM_WIN32_NT; }) ? "cmd.exe" : "command.com"). Instead it simply concatenates the arguments, separated by ' ', and calls CreateProcess(). We must quote the arguments since Win32 CreateProcess() interprets characters like ' ', '\t', '\\', '"' (but not '<' and '>') in a special way: - Space and tab are interpreted as delimiters. They are not treated as delimiters if they are surrounded by double quotes: "...". - Unescaped double quotes are removed from the input. Their only effect is that within double quotes, space and tab are treated like normal characters. - Backslashes not followed by double quotes are not special. - But 2*n+1 backslashes followed by a double quote become n backslashes followed by a double quote (n >= 0): \" -> " \\\" -> \" \\\\\" -> \\" */ #define SHELL_SPECIAL_CHARS "\"\\ \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" #define SHELL_SPACE_CHARS " \001\002\003\004\005\006\007\010\011\012\013\014\015\016\017\020\021\022\023\024\025\026\027\030\031\032\033\034\035\036\037" char ** prepare_spawn (char **argv) { size_t argc; char **new_argv; size_t i; /* Count number of arguments. */ for (argc = 0; argv[argc] != NULL; argc++) ; /* Allocate new argument vector. */ new_argv = XMALLOC (char *, argc + 1); /* Put quoted arguments into the new argument vector. */ for (i = 0; i < argc; i++) { const char *string = argv[i]; if (string[0] == '\0') new_argv[i] = xstrdup ("\"\""); else if (strpbrk (string, SHELL_SPECIAL_CHARS) != NULL) { int quote_around = (strpbrk (string, SHELL_SPACE_CHARS) != NULL); size_t length; unsigned int backslashes; const char *s; char *quoted_string; char *p; length = 0; backslashes = 0; if (quote_around) length++; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') length += backslashes + 1; length++; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) length += backslashes + 1; quoted_string = XMALLOC (char, length + 1); p = quoted_string; backslashes = 0; if (quote_around) *p++ = '"'; for (s = string; *s != '\0'; s++) { char c = *s; if (c == '"') { unsigned int j; for (j = backslashes + 1; j > 0; j--) *p++ = '\\'; } *p++ = c; if (c == '\\') backslashes++; else backslashes = 0; } if (quote_around) { unsigned int j; for (j = backslashes; j > 0; j--) *p++ = '\\'; *p++ = '"'; } *p = '\0'; new_argv[i] = quoted_string; } else new_argv[i] = (char *) string; } new_argv[argc] = NULL; return new_argv; } EOF ;; esac cat <<"EOF" void lt_dump_script (FILE* f) { EOF func_emit_wrapper yes | $SED -n -e ' s/^\(.\{79\}\)\(..*\)/\1\ \2/ h s/\([\\"]\)/\\\1/g s/$/\\n/ s/\([^\n]*\).*/ fputs ("\1", f);/p g D' cat <<"EOF" } EOF } # end: func_emit_cwrapperexe_src # func_win32_import_lib_p ARG # True if ARG is an import lib, as indicated by $file_magic_cmd func_win32_import_lib_p () { $opt_debug case `eval $file_magic_cmd \"\$1\" 2>/dev/null | $SED -e 10q` in *import*) : ;; *) false ;; esac } # func_mode_link arg... func_mode_link () { $opt_debug case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) # It is impossible to link a dll without this setting, and # we shouldn't force the makefile maintainer to figure out # which system we are compiling for in order to pass an extra # flag for every libtool invocation. # allow_undefined=no # FIXME: Unfortunately, there are problems with the above when trying # to make a dll which has undefined symbols, in which case not # even a static library is built. For now, we need to specify # -no-undefined on the libtool link line when we can be certain # that all symbols are satisfied, otherwise we get a static library. allow_undefined=yes ;; *) allow_undefined=yes ;; esac libtool_args=$nonopt base_compile="$nonopt $@" compile_command=$nonopt finalize_command=$nonopt compile_rpath= finalize_rpath= compile_shlibpath= finalize_shlibpath= convenience= old_convenience= deplibs= old_deplibs= compiler_flags= linker_flags= dllsearchpath= lib_search_path=`pwd` inst_prefix_dir= new_inherited_linker_flags= avoid_version=no bindir= dlfiles= dlprefiles= dlself=no export_dynamic=no export_symbols= export_symbols_regex= generated= libobjs= ltlibs= module=no no_install=no objs= non_pic_objects= precious_files_regex= prefer_static_libs=no preload=no prev= prevarg= release= rpath= xrpath= perm_rpath= temp_rpath= thread_safe=no vinfo= vinfo_number=no weak_libs= single_module="${wl}-single_module" func_infer_tag $base_compile # We need to know -static, to get the right output filenames. for arg do case $arg in -shared) test "$build_libtool_libs" != yes && \ func_fatal_configuration "can not build a shared library" build_old_libs=no break ;; -all-static | -static | -static-libtool-libs) case $arg in -all-static) if test "$build_libtool_libs" = yes && test -z "$link_static_flag"; then func_warning "complete static linking is impossible in this configuration" fi if test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; -static) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=built ;; -static-libtool-libs) if test -z "$pic_flag" && test -n "$link_static_flag"; then dlopen_self=$dlopen_self_static fi prefer_static_libs=yes ;; esac build_libtool_libs=no build_old_libs=yes break ;; esac done # See if our shared archives depend on static archives. test -n "$old_archive_from_new_cmds" && build_old_libs=yes # Go through the arguments, transforming them on the way. while test "$#" -gt 0; do arg="$1" shift func_quote_for_eval "$arg" qarg=$func_quote_for_eval_unquoted_result func_append libtool_args " $func_quote_for_eval_result" # If the previous option needs an argument, assign it. if test -n "$prev"; then case $prev in output) func_append compile_command " @OUTPUT@" func_append finalize_command " @OUTPUT@" ;; esac case $prev in bindir) bindir="$arg" prev= continue ;; dlfiles|dlprefiles) if test "$preload" = no; then # Add the symbol object into the linking commands. func_append compile_command " @SYMFILE@" func_append finalize_command " @SYMFILE@" preload=yes fi case $arg in *.la | *.lo) ;; # We handle these cases below. force) if test "$dlself" = no; then dlself=needless export_dynamic=yes fi prev= continue ;; self) if test "$prev" = dlprefiles; then dlself=yes elif test "$prev" = dlfiles && test "$dlopen_self" != yes; then dlself=yes else dlself=needless export_dynamic=yes fi prev= continue ;; *) if test "$prev" = dlfiles; then func_append dlfiles " $arg" else func_append dlprefiles " $arg" fi prev= continue ;; esac ;; expsyms) export_symbols="$arg" test -f "$arg" \ || func_fatal_error "symbol file \`$arg' does not exist" prev= continue ;; expsyms_regex) export_symbols_regex="$arg" prev= continue ;; framework) case $host in *-*-darwin*) case "$deplibs " in *" $qarg.ltframework "*) ;; *) func_append deplibs " $qarg.ltframework" # this is fixed later ;; esac ;; esac prev= continue ;; inst_prefix) inst_prefix_dir="$arg" prev= continue ;; objectlist) if test -f "$arg"; then save_arg=$arg moreargs= for fil in `cat "$save_arg"` do # func_append moreargs " $fil" arg=$fil # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test "$pic_object" = none && test "$non_pic_object" = none; then func_fatal_error "cannot find name of object for \`$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" if test "$pic_object" != none; then # Prepend the subdirectory the object is found in. pic_object="$xdir$pic_object" if test "$prev" = dlfiles; then if test "$build_libtool_libs" = yes && test "$dlopen_support" = yes; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test "$prev" = dlprefiles; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg="$pic_object" fi # Non-PIC object. if test "$non_pic_object" != none; then # Prepend the subdirectory the object is found in. non_pic_object="$xdir$non_pic_object" # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test "$pic_object" = none ; then arg="$non_pic_object" fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object="$pic_object" func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "\`$arg' is not a valid libtool object" fi fi done else func_fatal_error "link input file \`$arg' does not exist" fi arg=$save_arg prev= continue ;; precious_regex) precious_files_regex="$arg" prev= continue ;; release) release="-$arg" prev= continue ;; rpath | xrpath) # We need an absolute path. case $arg in [\\/]* | [A-Za-z]:[\\/]*) ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac if test "$prev" = rpath; then case "$rpath " in *" $arg "*) ;; *) func_append rpath " $arg" ;; esac else case "$xrpath " in *" $arg "*) ;; *) func_append xrpath " $arg" ;; esac fi prev= continue ;; shrext) shrext_cmds="$arg" prev= continue ;; weak) func_append weak_libs " $arg" prev= continue ;; xcclinker) func_append linker_flags " $qarg" func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xcompiler) func_append compiler_flags " $qarg" prev= func_append compile_command " $qarg" func_append finalize_command " $qarg" continue ;; xlinker) func_append linker_flags " $qarg" func_append compiler_flags " $wl$qarg" prev= func_append compile_command " $wl$qarg" func_append finalize_command " $wl$qarg" continue ;; *) eval "$prev=\"\$arg\"" prev= continue ;; esac fi # test -n "$prev" prevarg="$arg" case $arg in -all-static) if test -n "$link_static_flag"; then # See comment for -static flag below, for more details. func_append compile_command " $link_static_flag" func_append finalize_command " $link_static_flag" fi continue ;; -allow-undefined) # FIXME: remove this flag sometime in the future. func_fatal_error "\`-allow-undefined' must not be used because it is the default" ;; -avoid-version) avoid_version=yes continue ;; -bindir) prev=bindir continue ;; -dlopen) prev=dlfiles continue ;; -dlpreopen) prev=dlprefiles continue ;; -export-dynamic) export_dynamic=yes continue ;; -export-symbols | -export-symbols-regex) if test -n "$export_symbols" || test -n "$export_symbols_regex"; then func_fatal_error "more than one -exported-symbols argument is not allowed" fi if test "X$arg" = "X-export-symbols"; then prev=expsyms else prev=expsyms_regex fi continue ;; -framework) prev=framework continue ;; -inst-prefix-dir) prev=inst_prefix continue ;; # The native IRIX linker understands -LANG:*, -LIST:* and -LNO:* # so, if we see these flags be careful not to treat them like -L -L[A-Z][A-Z]*:*) case $with_gcc/$host in no/*-*-irix* | /*-*-irix*) func_append compile_command " $arg" func_append finalize_command " $arg" ;; esac continue ;; -L*) func_stripname "-L" '' "$arg" if test -z "$func_stripname_result"; then if test "$#" -gt 0; then func_fatal_error "require no space between \`-L' and \`$1'" else func_fatal_error "need path for \`-L' option" fi fi func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; *) absdir=`cd "$dir" && pwd` test -z "$absdir" && \ func_fatal_error "cannot determine absolute directory name of \`$dir'" dir="$absdir" ;; esac case "$deplibs " in *" -L$dir "* | *" $arg "*) # Will only happen for absolute or sysroot arguments ;; *) # Preserve sysroot, but never include relative directories case $dir in [\\/]* | [A-Za-z]:[\\/]* | =*) func_append deplibs " $arg" ;; *) func_append deplibs " -L$dir" ;; esac func_append lib_search_path " $dir" ;; esac case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`$ECHO "$dir" | $SED 's*/lib$*/bin*'` case :$dllsearchpath: in *":$dir:"*) ;; ::) dllsearchpath=$dir;; *) func_append dllsearchpath ":$dir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac continue ;; -l*) if test "X$arg" = "X-lc" || test "X$arg" = "X-lm"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-beos* | *-cegcc* | *-*-haiku*) # These systems don't actually have a C or math library (as such) continue ;; *-*-os2*) # These systems don't actually have a C library (as such) test "X$arg" = "X-lc" && continue ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc due to us having libc/libc_r. test "X$arg" = "X-lc" && continue ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C and math libraries are in the System framework func_append deplibs " System.ltframework" continue ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype test "X$arg" = "X-lc" && continue ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work test "X$arg" = "X-lc" && continue ;; esac elif test "X$arg" = "X-lc_r"; then case $host in *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc_r directly, use -pthread flag. continue ;; esac fi func_append deplibs " $arg" continue ;; -module) module=yes continue ;; # Tru64 UNIX uses -model [arg] to determine the layout of C++ # classes, name mangling, and exception handling. # Darwin uses the -arch flag to determine output architecture. -model|-arch|-isysroot|--sysroot) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" prev=xcompiler continue ;; -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) func_append compiler_flags " $arg" func_append compile_command " $arg" func_append finalize_command " $arg" case "$new_inherited_linker_flags " in *" $arg "*) ;; * ) func_append new_inherited_linker_flags " $arg" ;; esac continue ;; -multi_module) single_module="${wl}-multi_module" continue ;; -no-fast-install) fast_install=no continue ;; -no-install) case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-darwin* | *-cegcc*) # The PATH hackery in wrapper scripts is required on Windows # and Darwin in order for the loader to find any dlls it needs. func_warning "\`-no-install' is ignored for $host" func_warning "assuming \`-no-fast-install' instead" fast_install=no ;; *) no_install=yes ;; esac continue ;; -no-undefined) allow_undefined=no continue ;; -objectlist) prev=objectlist continue ;; -o) prev=output ;; -precious-files-regex) prev=precious_regex continue ;; -release) prev=release continue ;; -rpath) prev=rpath continue ;; -R) prev=xrpath continue ;; -R*) func_stripname '-R' '' "$arg" dir=$func_stripname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) ;; =*) func_stripname '=' '' "$dir" dir=$lt_sysroot$func_stripname_result ;; *) func_fatal_error "only absolute run-paths are allowed" ;; esac case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac continue ;; -shared) # The effects of -shared are defined in a previous loop. continue ;; -shrext) prev=shrext continue ;; -static | -static-libtool-libs) # The effects of -static are defined in a previous loop. # We used to do the same as -all-static on platforms that # didn't have a PIC flag, but the assumption that the effects # would be equivalent was wrong. It would break on at least # Digital Unix and AIX. continue ;; -thread-safe) thread_safe=yes continue ;; -version-info) prev=vinfo continue ;; -version-number) prev=vinfo vinfo_number=yes continue ;; -weak) prev=weak continue ;; -Wc,*) func_stripname '-Wc,' '' "$arg" args=$func_stripname_result arg= save_ifs="$IFS"; IFS=',' for flag in $args; do IFS="$save_ifs" func_quote_for_eval "$flag" func_append arg " $func_quote_for_eval_result" func_append compiler_flags " $func_quote_for_eval_result" done IFS="$save_ifs" func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Wl,*) func_stripname '-Wl,' '' "$arg" args=$func_stripname_result arg= save_ifs="$IFS"; IFS=',' for flag in $args; do IFS="$save_ifs" func_quote_for_eval "$flag" func_append arg " $wl$func_quote_for_eval_result" func_append compiler_flags " $wl$func_quote_for_eval_result" func_append linker_flags " $func_quote_for_eval_result" done IFS="$save_ifs" func_stripname ' ' '' "$arg" arg=$func_stripname_result ;; -Xcompiler) prev=xcompiler continue ;; -Xlinker) prev=xlinker continue ;; -XCClinker) prev=xcclinker continue ;; # -msg_* for osf cc -msg_*) func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" ;; # Flags to be passed through unchanged, with rationale: # -64, -mips[0-9] enable 64-bit mode for the SGI compiler # -r[0-9][0-9]* specify processor for the SGI compiler # -xarch=*, -xtarget=* enable 64-bit mode for the Sun compiler # +DA*, +DD* enable 64-bit mode for the HP compiler # -q* compiler args for the IBM compiler # -m*, -t[45]*, -txscale* architecture-specific flags for GCC # -F/path path to uninstalled frameworks, gcc on darwin # -p, -pg, --coverage, -fprofile-* profiling flags for GCC # @file GCC response files # -tp=* Portland pgcc target processor selection # --sysroot=* for sysroot support # -O*, -flto*, -fwhopr*, -fuse-linker-plugin GCC link-time optimization -64|-mips[0-9]|-r[0-9][0-9]*|-xarch=*|-xtarget=*|+DA*|+DD*|-q*|-m*| \ -t[45]*|-txscale*|-p|-pg|--coverage|-fprofile-*|-F*|@*|-tp=*|--sysroot=*| \ -O*|-flto*|-fwhopr*|-fuse-linker-plugin) func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" func_append compile_command " $arg" func_append finalize_command " $arg" func_append compiler_flags " $arg" continue ;; # Some other compiler flag. -* | +*) func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" ;; *.$objext) # A standard object. func_append objs " $arg" ;; *.lo) # A libtool-controlled object. # Check to see that this really is a libtool object. if func_lalib_unsafe_p "$arg"; then pic_object= non_pic_object= # Read the .lo file func_source "$arg" if test -z "$pic_object" || test -z "$non_pic_object" || test "$pic_object" = none && test "$non_pic_object" = none; then func_fatal_error "cannot find name of object for \`$arg'" fi # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" if test "$pic_object" != none; then # Prepend the subdirectory the object is found in. pic_object="$xdir$pic_object" if test "$prev" = dlfiles; then if test "$build_libtool_libs" = yes && test "$dlopen_support" = yes; then func_append dlfiles " $pic_object" prev= continue else # If libtool objects are unsupported, then we need to preload. prev=dlprefiles fi fi # CHECK ME: I think I busted this. -Ossama if test "$prev" = dlprefiles; then # Preload the old-style object. func_append dlprefiles " $pic_object" prev= fi # A PIC object. func_append libobjs " $pic_object" arg="$pic_object" fi # Non-PIC object. if test "$non_pic_object" != none; then # Prepend the subdirectory the object is found in. non_pic_object="$xdir$non_pic_object" # A standard non-PIC object func_append non_pic_objects " $non_pic_object" if test -z "$pic_object" || test "$pic_object" = none ; then arg="$non_pic_object" fi else # If the PIC object exists, use it instead. # $xdir was prepended to $pic_object above. non_pic_object="$pic_object" func_append non_pic_objects " $non_pic_object" fi else # Only an error if not doing a dry-run. if $opt_dry_run; then # Extract subdirectory from the argument. func_dirname "$arg" "/" "" xdir="$func_dirname_result" func_lo2o "$arg" pic_object=$xdir$objdir/$func_lo2o_result non_pic_object=$xdir$func_lo2o_result func_append libobjs " $pic_object" func_append non_pic_objects " $non_pic_object" else func_fatal_error "\`$arg' is not a valid libtool object" fi fi ;; *.$libext) # An archive. func_append deplibs " $arg" func_append old_deplibs " $arg" continue ;; *.la) # A libtool-controlled library. func_resolve_sysroot "$arg" if test "$prev" = dlfiles; then # This library was specified with -dlopen. func_append dlfiles " $func_resolve_sysroot_result" prev= elif test "$prev" = dlprefiles; then # The library was specified with -dlpreopen. func_append dlprefiles " $func_resolve_sysroot_result" prev= else func_append deplibs " $func_resolve_sysroot_result" fi continue ;; # Some other compiler argument. *) # Unknown arguments in both finalize_command and compile_command need # to be aesthetically quoted because they are evaled later. func_quote_for_eval "$arg" arg="$func_quote_for_eval_result" ;; esac # arg # Now actually substitute the argument into the commands. if test -n "$arg"; then func_append compile_command " $arg" func_append finalize_command " $arg" fi done # argument parsing loop test -n "$prev" && \ func_fatal_help "the \`$prevarg' option requires an argument" if test "$export_dynamic" = yes && test -n "$export_dynamic_flag_spec"; then eval arg=\"$export_dynamic_flag_spec\" func_append compile_command " $arg" func_append finalize_command " $arg" fi oldlibs= # calculate the name of the file, without its directory func_basename "$output" outputname="$func_basename_result" libobjs_save="$libobjs" if test -n "$shlibpath_var"; then # get the directories listed in $shlibpath_var eval shlib_search_path=\`\$ECHO \"\${$shlibpath_var}\" \| \$SED \'s/:/ /g\'\` else shlib_search_path= fi eval sys_lib_search_path=\"$sys_lib_search_path_spec\" eval sys_lib_dlsearch_path=\"$sys_lib_dlsearch_path_spec\" func_dirname "$output" "/" "" output_objdir="$func_dirname_result$objdir" func_to_tool_file "$output_objdir/" tool_output_objdir=$func_to_tool_file_result # Create the object directory. func_mkdir_p "$output_objdir" # Determine the type of output case $output in "") func_fatal_help "you must specify an output file" ;; *.$libext) linkmode=oldlib ;; *.lo | *.$objext) linkmode=obj ;; *.la) linkmode=lib ;; *) linkmode=prog ;; # Anything else should be a program. esac specialdeplibs= libs= # Find all interdependent deplibs by searching for libraries # that are linked more than once (e.g. -la -lb -la) for deplib in $deplibs; do if $opt_preserve_dup_deps ; then case "$libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append libs " $deplib" done if test "$linkmode" = lib; then libs="$predeps $libs $compiler_lib_search_path $postdeps" # Compute libraries that are listed more than once in $predeps # $postdeps and mark them as special (i.e., whose duplicates are # not to be eliminated). pre_post_deps= if $opt_duplicate_compiler_generated_deps; then for pre_post_dep in $predeps $postdeps; do case "$pre_post_deps " in *" $pre_post_dep "*) func_append specialdeplibs " $pre_post_deps" ;; esac func_append pre_post_deps " $pre_post_dep" done fi pre_post_deps= fi deplibs= newdependency_libs= newlib_search_path= need_relink=no # whether we're linking any uninstalled libtool libraries notinst_deplibs= # not-installed libtool libraries notinst_path= # paths that contain not-installed libtool libraries case $linkmode in lib) passes="conv dlpreopen link" for file in $dlfiles $dlprefiles; do case $file in *.la) ;; *) func_fatal_help "libraries can \`-dlopen' only libtool libraries: $file" ;; esac done ;; prog) compile_deplibs= finalize_deplibs= alldeplibs=no newdlfiles= newdlprefiles= passes="conv scan dlopen dlpreopen link" ;; *) passes="conv" ;; esac for pass in $passes; do # The preopen pass in lib mode reverses $deplibs; put it back here # so that -L comes before libs that need it for instance... if test "$linkmode,$pass" = "lib,link"; then ## FIXME: Find the place where the list is rebuilt in the wrong ## order, and fix it there properly tmp_deplibs= for deplib in $deplibs; do tmp_deplibs="$deplib $tmp_deplibs" done deplibs="$tmp_deplibs" fi if test "$linkmode,$pass" = "lib,link" || test "$linkmode,$pass" = "prog,scan"; then libs="$deplibs" deplibs= fi if test "$linkmode" = prog; then case $pass in dlopen) libs="$dlfiles" ;; dlpreopen) libs="$dlprefiles" ;; link) libs="$deplibs %DEPLIBS% $dependency_libs" ;; esac fi if test "$linkmode,$pass" = "lib,dlpreopen"; then # Collect and forward deplibs of preopened libtool libs for lib in $dlprefiles; do # Ignore non-libtool-libs dependency_libs= func_resolve_sysroot "$lib" case $lib in *.la) func_source "$func_resolve_sysroot_result" ;; esac # Collect preopened libtool deplibs, except any this library # has declared as weak libs for deplib in $dependency_libs; do func_basename "$deplib" deplib_base=$func_basename_result case " $weak_libs " in *" $deplib_base "*) ;; *) func_append deplibs " $deplib" ;; esac done done libs="$dlprefiles" fi if test "$pass" = dlopen; then # Collect dlpreopened libraries save_deplibs="$deplibs" deplibs= fi for deplib in $libs; do lib= found=no case $deplib in -mt|-mthreads|-kthread|-Kthread|-pthread|-pthreads|--thread-safe \ |-threads|-fopenmp|-openmp|-mp|-xopenmp|-omp|-qsmp=*) if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append compiler_flags " $deplib" if test "$linkmode" = lib ; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -l*) if test "$linkmode" != lib && test "$linkmode" != prog; then func_warning "\`-l' is ignored for archives/objects" continue fi func_stripname '-l' '' "$deplib" name=$func_stripname_result if test "$linkmode" = lib; then searchdirs="$newlib_search_path $lib_search_path $compiler_lib_search_dirs $sys_lib_search_path $shlib_search_path" else searchdirs="$newlib_search_path $lib_search_path $sys_lib_search_path $shlib_search_path" fi for searchdir in $searchdirs; do for search_ext in .la $std_shrext .so .a; do # Search the libtool library lib="$searchdir/lib${name}${search_ext}" if test -f "$lib"; then if test "$search_ext" = ".la"; then found=yes else found=no fi break 2 fi done done if test "$found" != yes; then # deplib doesn't seem to be a libtool library if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test "$linkmode" = lib && newdependency_libs="$deplib $newdependency_libs" fi continue else # deplib is a libtool library # If $allow_libtool_libs_with_static_runtimes && $deplib is a stdlib, # We need to do some special things here, and not later. if test "X$allow_libtool_libs_with_static_runtimes" = "Xyes" ; then case " $predeps $postdeps " in *" $deplib "*) if func_lalib_p "$lib"; then library_names= old_library= func_source "$lib" for l in $old_library $library_names; do ll="$l" done if test "X$ll" = "X$old_library" ; then # only static version available found=no func_dirname "$lib" "" "." ladir="$func_dirname_result" lib=$ladir/$old_library if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" test "$linkmode" = lib && newdependency_libs="$deplib $newdependency_libs" fi continue fi fi ;; *) ;; esac fi fi ;; # -l *.ltframework) if test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else deplibs="$deplib $deplibs" if test "$linkmode" = lib ; then case "$new_inherited_linker_flags " in *" $deplib "*) ;; * ) func_append new_inherited_linker_flags " $deplib" ;; esac fi fi continue ;; -L*) case $linkmode in lib) deplibs="$deplib $deplibs" test "$pass" = conv && continue newdependency_libs="$deplib $newdependency_libs" func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; prog) if test "$pass" = conv; then deplibs="$deplib $deplibs" continue fi if test "$pass" = scan; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; *) func_warning "\`-L' is ignored for archives/objects" ;; esac # linkmode continue ;; # -L -R*) if test "$pass" = link; then func_stripname '-R' '' "$deplib" func_resolve_sysroot "$func_stripname_result" dir=$func_resolve_sysroot_result # Make sure the xrpath contains only unique directories. case "$xrpath " in *" $dir "*) ;; *) func_append xrpath " $dir" ;; esac fi deplibs="$deplib $deplibs" continue ;; *.la) func_resolve_sysroot "$deplib" lib=$func_resolve_sysroot_result ;; *.$libext) if test "$pass" = conv; then deplibs="$deplib $deplibs" continue fi case $linkmode in lib) # Linking convenience modules into shared libraries is allowed, # but linking other static libraries is non-portable. case " $dlpreconveniencelibs " in *" $deplib "*) ;; *) valid_a_lib=no case $deplibs_check_method in match_pattern*) set dummy $deplibs_check_method; shift match_pattern_regex=`expr "$deplibs_check_method" : "$1 \(.*\)"` if eval "\$ECHO \"$deplib\"" 2>/dev/null | $SED 10q \ | $EGREP "$match_pattern_regex" > /dev/null; then valid_a_lib=yes fi ;; pass_all) valid_a_lib=yes ;; esac if test "$valid_a_lib" != yes; then echo $ECHO "*** Warning: Trying to link with static lib archive $deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because the file extensions .$libext of this argument makes me believe" echo "*** that it is just a static archive that I should not use here." else echo $ECHO "*** Warning: Linking the shared library $output against the" $ECHO "*** static library $deplib is not portable!" deplibs="$deplib $deplibs" fi ;; esac continue ;; prog) if test "$pass" != link; then deplibs="$deplib $deplibs" else compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" fi continue ;; esac # linkmode ;; # *.$libext *.lo | *.$objext) if test "$pass" = conv; then deplibs="$deplib $deplibs" elif test "$linkmode" = prog; then if test "$pass" = dlpreopen || test "$dlopen_support" != yes || test "$build_libtool_libs" = no; then # If there is no dlopen support or we're linking statically, # we need to preload. func_append newdlprefiles " $deplib" compile_deplibs="$deplib $compile_deplibs" finalize_deplibs="$deplib $finalize_deplibs" else func_append newdlfiles " $deplib" fi fi continue ;; %DEPLIBS%) alldeplibs=yes continue ;; esac # case $deplib if test "$found" = yes || test -f "$lib"; then : else func_fatal_error "cannot find the library \`$lib' or unhandled argument \`$deplib'" fi # Check to see that this really is a libtool archive. func_lalib_unsafe_p "$lib" \ || func_fatal_error "\`$lib' is not a valid libtool archive" func_dirname "$lib" "" "." ladir="$func_dirname_result" dlname= dlopen= dlpreopen= libdir= library_names= old_library= inherited_linker_flags= # If the library was installed with an old release of libtool, # it will not redefine variables installed, or shouldnotlink installed=yes shouldnotlink=no avoidtemprpath= # Read the .la file func_source "$lib" # Convert "-framework foo" to "foo.ltframework" if test -n "$inherited_linker_flags"; then tmp_inherited_linker_flags=`$ECHO "$inherited_linker_flags" | $SED 's/-framework \([^ $]*\)/\1.ltframework/g'` for tmp_inherited_linker_flag in $tmp_inherited_linker_flags; do case " $new_inherited_linker_flags " in *" $tmp_inherited_linker_flag "*) ;; *) func_append new_inherited_linker_flags " $tmp_inherited_linker_flag";; esac done fi dependency_libs=`$ECHO " $dependency_libs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` if test "$linkmode,$pass" = "lib,link" || test "$linkmode,$pass" = "prog,scan" || { test "$linkmode" != prog && test "$linkmode" != lib; }; then test -n "$dlopen" && func_append dlfiles " $dlopen" test -n "$dlpreopen" && func_append dlprefiles " $dlpreopen" fi if test "$pass" = conv; then # Only check for convenience libraries deplibs="$lib $deplibs" if test -z "$libdir"; then if test -z "$old_library"; then func_fatal_error "cannot find name of link library for \`$lib'" fi # It is a libtool convenience library, so add in its objects. func_append convenience " $ladir/$objdir/$old_library" func_append old_convenience " $ladir/$objdir/$old_library" elif test "$linkmode" != prog && test "$linkmode" != lib; then func_fatal_error "\`$lib' is not a convenience library" fi tmp_libs= for deplib in $dependency_libs; do deplibs="$deplib $deplibs" if $opt_preserve_dup_deps ; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done continue fi # $pass = conv # Get the name of the library we link against. linklib= if test -n "$old_library" && { test "$prefer_static_libs" = yes || test "$prefer_static_libs,$installed" = "built,no"; }; then linklib=$old_library else for l in $old_library $library_names; do linklib="$l" done fi if test -z "$linklib"; then func_fatal_error "cannot find name of link library for \`$lib'" fi # This library was specified with -dlopen. if test "$pass" = dlopen; then if test -z "$libdir"; then func_fatal_error "cannot -dlopen a convenience library: \`$lib'" fi if test -z "$dlname" || test "$dlopen_support" != yes || test "$build_libtool_libs" = no; then # If there is no dlname, no dlopen support or we're linking # statically, we need to preload. We also need to preload any # dependent libraries so libltdl's deplib preloader doesn't # bomb out in the load deplibs phase. func_append dlprefiles " $lib $dependency_libs" else func_append newdlfiles " $lib" fi continue fi # $pass = dlopen # We need an absolute path. case $ladir in [\\/]* | [A-Za-z]:[\\/]*) abs_ladir="$ladir" ;; *) abs_ladir=`cd "$ladir" && pwd` if test -z "$abs_ladir"; then func_warning "cannot determine absolute directory name of \`$ladir'" func_warning "passing it literally to the linker, although it might fail" abs_ladir="$ladir" fi ;; esac func_basename "$lib" laname="$func_basename_result" # Find the relevant object directory and library name. if test "X$installed" = Xyes; then if test ! -f "$lt_sysroot$libdir/$linklib" && test -f "$abs_ladir/$linklib"; then func_warning "library \`$lib' was moved." dir="$ladir" absdir="$abs_ladir" libdir="$abs_ladir" else dir="$lt_sysroot$libdir" absdir="$lt_sysroot$libdir" fi test "X$hardcode_automatic" = Xyes && avoidtemprpath=yes else if test ! -f "$ladir/$objdir/$linklib" && test -f "$abs_ladir/$linklib"; then dir="$ladir" absdir="$abs_ladir" # Remove this search path later func_append notinst_path " $abs_ladir" else dir="$ladir/$objdir" absdir="$abs_ladir/$objdir" # Remove this search path later func_append notinst_path " $abs_ladir" fi fi # $installed = yes func_stripname 'lib' '.la' "$laname" name=$func_stripname_result # This library was specified with -dlpreopen. if test "$pass" = dlpreopen; then if test -z "$libdir" && test "$linkmode" = prog; then func_fatal_error "only libraries may -dlpreopen a convenience library: \`$lib'" fi case "$host" in # special handling for platforms with PE-DLLs. *cygwin* | *mingw* | *cegcc* ) # Linker will automatically link against shared library if both # static and shared are present. Therefore, ensure we extract # symbols from the import library if a shared library is present # (otherwise, the dlopen module name will be incorrect). We do # this by putting the import library name into $newdlprefiles. # We recover the dlopen module name by 'saving' the la file # name in a special purpose variable, and (later) extracting the # dlname from the la file. if test -n "$dlname"; then func_tr_sh "$dir/$linklib" eval "libfile_$func_tr_sh_result=\$abs_ladir/\$laname" func_append newdlprefiles " $dir/$linklib" else func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" fi ;; * ) # Prefer using a static library (so that no silly _DYNAMIC symbols # are required to link). if test -n "$old_library"; then func_append newdlprefiles " $dir/$old_library" # Keep a list of preopened convenience libraries to check # that they are being used correctly in the link pass. test -z "$libdir" && \ func_append dlpreconveniencelibs " $dir/$old_library" # Otherwise, use the dlname, so that lt_dlopen finds it. elif test -n "$dlname"; then func_append newdlprefiles " $dir/$dlname" else func_append newdlprefiles " $dir/$linklib" fi ;; esac fi # $pass = dlpreopen if test -z "$libdir"; then # Link the convenience library if test "$linkmode" = lib; then deplibs="$dir/$old_library $deplibs" elif test "$linkmode,$pass" = "prog,link"; then compile_deplibs="$dir/$old_library $compile_deplibs" finalize_deplibs="$dir/$old_library $finalize_deplibs" else deplibs="$lib $deplibs" # used for prog,scan pass fi continue fi if test "$linkmode" = prog && test "$pass" != link; then func_append newlib_search_path " $ladir" deplibs="$lib $deplibs" linkalldeplibs=no if test "$link_all_deplibs" != no || test -z "$library_names" || test "$build_libtool_libs" = no; then linkalldeplibs=yes fi tmp_libs= for deplib in $dependency_libs; do case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result" func_append newlib_search_path " $func_resolve_sysroot_result" ;; esac # Need to link against all dependency_libs? if test "$linkalldeplibs" = yes; then deplibs="$deplib $deplibs" else # Need to hardcode shared library paths # or/and link against static libraries newdependency_libs="$deplib $newdependency_libs" fi if $opt_preserve_dup_deps ; then case "$tmp_libs " in *" $deplib "*) func_append specialdeplibs " $deplib" ;; esac fi func_append tmp_libs " $deplib" done # for deplib continue fi # $linkmode = prog... if test "$linkmode,$pass" = "prog,link"; then if test -n "$library_names" && { { test "$prefer_static_libs" = no || test "$prefer_static_libs,$installed" = "built,yes"; } || test -z "$old_library"; }; then # We need to hardcode the library path if test -n "$shlibpath_var" && test -z "$avoidtemprpath" ; then # Make sure the rpath contains only unique directories. case "$temp_rpath:" in *"$absdir:"*) ;; *) func_append temp_rpath "$absdir:" ;; esac fi # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi # $linkmode,$pass = prog,link... if test "$alldeplibs" = yes && { test "$deplibs_check_method" = pass_all || { test "$build_libtool_libs" = yes && test -n "$library_names"; }; }; then # We only need to search for static libraries continue fi fi link_static=no # Whether the deplib will be linked statically use_static_libs=$prefer_static_libs if test "$use_static_libs" = built && test "$installed" = yes; then use_static_libs=no fi if test -n "$library_names" && { test "$use_static_libs" = no || test -z "$old_library"; }; then case $host in *cygwin* | *mingw* | *cegcc*) # No point in relinking DLLs because paths are not encoded func_append notinst_deplibs " $lib" need_relink=no ;; *) if test "$installed" = no; then func_append notinst_deplibs " $lib" need_relink=yes fi ;; esac # This is a shared library # Warn about portability, can't link against -module's on some # systems (darwin). Don't bleat about dlopened modules though! dlopenmodule="" for dlpremoduletest in $dlprefiles; do if test "X$dlpremoduletest" = "X$lib"; then dlopenmodule="$dlpremoduletest" break fi done if test -z "$dlopenmodule" && test "$shouldnotlink" = yes && test "$pass" = link; then echo if test "$linkmode" = prog; then $ECHO "*** Warning: Linking the executable $output against the loadable module" else $ECHO "*** Warning: Linking the shared library $output against the loadable module" fi $ECHO "*** $linklib is not portable!" fi if test "$linkmode" = lib && test "$hardcode_into_libs" = yes; then # Hardcode the library path. # Skip directories that are in the system default run-time # search path. case " $sys_lib_dlsearch_path " in *" $absdir "*) ;; *) case "$compile_rpath " in *" $absdir "*) ;; *) func_append compile_rpath " $absdir" ;; esac ;; esac case " $sys_lib_dlsearch_path " in *" $libdir "*) ;; *) case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac ;; esac fi if test -n "$old_archive_from_expsyms_cmds"; then # figure out the soname set dummy $library_names shift realname="$1" shift libname=`eval "\\$ECHO \"$libname_spec\""` # use dlname if we got it. it's perfectly good, no? if test -n "$dlname"; then soname="$dlname" elif test -n "$soname_spec"; then # bleh windows case $host in *cygwin* | mingw* | *cegcc*) func_arith $current - $age major=$func_arith_result versuffix="-$major" ;; esac eval soname=\"$soname_spec\" else soname="$realname" fi # Make a new name for the extract_expsyms_cmds to use soroot="$soname" func_basename "$soroot" soname="$func_basename_result" func_stripname 'lib' '.dll' "$soname" newlib=libimp-$func_stripname_result.a # If the library has no export list, then create one now if test -f "$output_objdir/$soname-def"; then : else func_verbose "extracting exported symbol list from \`$soname'" func_execute_cmds "$extract_expsyms_cmds" 'exit $?' fi # Create $newlib if test -f "$output_objdir/$newlib"; then :; else func_verbose "generating import library for \`$soname'" func_execute_cmds "$old_archive_from_expsyms_cmds" 'exit $?' fi # make sure the library variables are pointing to the new library dir=$output_objdir linklib=$newlib fi # test -n "$old_archive_from_expsyms_cmds" if test "$linkmode" = prog || test "$opt_mode" != relink; then add_shlibpath= add_dir= add= lib_linked=yes case $hardcode_action in immediate | unsupported) if test "$hardcode_direct" = no; then add="$dir/$linklib" case $host in *-*-sco3.2v5.0.[024]*) add_dir="-L$dir" ;; *-*-sysv4*uw2*) add_dir="-L$dir" ;; *-*-sysv5OpenUNIX* | *-*-sysv5UnixWare7.[01].[10]* | \ *-*-unixware7*) add_dir="-L$dir" ;; *-*-darwin* ) # if the lib is a (non-dlopened) module then we can not # link against it, someone is ignoring the earlier warnings if /usr/bin/file -L $add 2> /dev/null | $GREP ": [^:]* bundle" >/dev/null ; then if test "X$dlopenmodule" != "X$lib"; then $ECHO "*** Warning: lib $linklib is a module, not a shared library" if test -z "$old_library" ; then echo echo "*** And there doesn't seem to be a static archive available" echo "*** The link will probably fail, sorry" else add="$dir/$old_library" fi elif test -n "$old_library"; then add="$dir/$old_library" fi fi esac elif test "$hardcode_minus_L" = no; then case $host in *-*-sunos*) add_shlibpath="$dir" ;; esac add_dir="-L$dir" add="-l$name" elif test "$hardcode_shlibpath_var" = no; then add_shlibpath="$dir" add="-l$name" else lib_linked=no fi ;; relink) if test "$hardcode_direct" = yes && test "$hardcode_direct_absolute" = no; then add="$dir/$linklib" elif test "$hardcode_minus_L" = yes; then add_dir="-L$absdir" # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add="-l$name" elif test "$hardcode_shlibpath_var" = yes; then add_shlibpath="$dir" add="-l$name" else lib_linked=no fi ;; *) lib_linked=no ;; esac if test "$lib_linked" != yes; then func_fatal_configuration "unsupported hardcode properties" fi if test -n "$add_shlibpath"; then case :$compile_shlibpath: in *":$add_shlibpath:"*) ;; *) func_append compile_shlibpath "$add_shlibpath:" ;; esac fi if test "$linkmode" = prog; then test -n "$add_dir" && compile_deplibs="$add_dir $compile_deplibs" test -n "$add" && compile_deplibs="$add $compile_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" if test "$hardcode_direct" != yes && test "$hardcode_minus_L" != yes && test "$hardcode_shlibpath_var" = yes; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac fi fi fi if test "$linkmode" = prog || test "$opt_mode" = relink; then add_shlibpath= add_dir= add= # Finalize command for both is simple: just hardcode it. if test "$hardcode_direct" = yes && test "$hardcode_direct_absolute" = no; then add="$libdir/$linklib" elif test "$hardcode_minus_L" = yes; then add_dir="-L$libdir" add="-l$name" elif test "$hardcode_shlibpath_var" = yes; then case :$finalize_shlibpath: in *":$libdir:"*) ;; *) func_append finalize_shlibpath "$libdir:" ;; esac add="-l$name" elif test "$hardcode_automatic" = yes; then if test -n "$inst_prefix_dir" && test -f "$inst_prefix_dir$libdir/$linklib" ; then add="$inst_prefix_dir$libdir/$linklib" else add="$libdir/$linklib" fi else # We cannot seem to hardcode it, guess we'll fake it. add_dir="-L$libdir" # Try looking first in the location we're being installed to. if test -n "$inst_prefix_dir"; then case $libdir in [\\/]*) func_append add_dir " -L$inst_prefix_dir$libdir" ;; esac fi add="-l$name" fi if test "$linkmode" = prog; then test -n "$add_dir" && finalize_deplibs="$add_dir $finalize_deplibs" test -n "$add" && finalize_deplibs="$add $finalize_deplibs" else test -n "$add_dir" && deplibs="$add_dir $deplibs" test -n "$add" && deplibs="$add $deplibs" fi fi elif test "$linkmode" = prog; then # Here we assume that one of hardcode_direct or hardcode_minus_L # is not unsupported. This is valid on all known static and # shared platforms. if test "$hardcode_direct" != unsupported; then test -n "$old_library" && linklib="$old_library" compile_deplibs="$dir/$linklib $compile_deplibs" finalize_deplibs="$dir/$linklib $finalize_deplibs" else compile_deplibs="-l$name -L$dir $compile_deplibs" finalize_deplibs="-l$name -L$dir $finalize_deplibs" fi elif test "$build_libtool_libs" = yes; then # Not a shared library if test "$deplibs_check_method" != pass_all; then # We're trying link a shared library against a static one # but the system doesn't support it. # Just print a warning and add the library to dependency_libs so # that the program can be linked against the static library. echo $ECHO "*** Warning: This system can not link to static lib archive $lib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have." if test "$module" = yes; then echo "*** But as you try to build a module library, libtool will still create " echo "*** a static module, that should work as long as the dlopening application" echo "*** is linked with the -dlopen flag to resolve symbols at runtime." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using \`nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** \`nm' from GNU binutils and a full rebuild may help." fi if test "$build_old_libs" = no; then build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi else deplibs="$dir/$old_library $deplibs" link_static=yes fi fi # link shared/static library? if test "$linkmode" = lib; then if test -n "$dependency_libs" && { test "$hardcode_into_libs" != yes || test "$build_old_libs" = yes || test "$link_static" = yes; }; then # Extract -R from dependency_libs temp_deplibs= for libdir in $dependency_libs; do case $libdir in -R*) func_stripname '-R' '' "$libdir" temp_xrpath=$func_stripname_result case " $xrpath " in *" $temp_xrpath "*) ;; *) func_append xrpath " $temp_xrpath";; esac;; *) func_append temp_deplibs " $libdir";; esac done dependency_libs="$temp_deplibs" fi func_append newlib_search_path " $absdir" # Link against this library test "$link_static" = no && newdependency_libs="$abs_ladir/$laname $newdependency_libs" # ... and its dependency_libs tmp_libs= for deplib in $dependency_libs; do newdependency_libs="$deplib $newdependency_libs" case $deplib in -L*) func_stripname '-L' '' "$deplib" func_resolve_sysroot "$func_stripname_result";; *) func_resolve_sysroot "$deplib" ;; esac if $opt_preserve_dup_deps ; then case "$tmp_libs " in *" $func_resolve_sysroot_result "*) func_append specialdeplibs " $func_resolve_sysroot_result" ;; esac fi func_append tmp_libs " $func_resolve_sysroot_result" done if test "$link_all_deplibs" != no; then # Add the search paths of all dependency libraries for deplib in $dependency_libs; do path= case $deplib in -L*) path="$deplib" ;; *.la) func_resolve_sysroot "$deplib" deplib=$func_resolve_sysroot_result func_dirname "$deplib" "" "." dir=$func_dirname_result # We need an absolute path. case $dir in [\\/]* | [A-Za-z]:[\\/]*) absdir="$dir" ;; *) absdir=`cd "$dir" && pwd` if test -z "$absdir"; then func_warning "cannot determine absolute directory name of \`$dir'" absdir="$dir" fi ;; esac if $GREP "^installed=no" $deplib > /dev/null; then case $host in *-*-darwin*) depdepl= eval deplibrary_names=`${SED} -n -e 's/^library_names=\(.*\)$/\1/p' $deplib` if test -n "$deplibrary_names" ; then for tmp in $deplibrary_names ; do depdepl=$tmp done if test -f "$absdir/$objdir/$depdepl" ; then depdepl="$absdir/$objdir/$depdepl" darwin_install_name=`${OTOOL} -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` if test -z "$darwin_install_name"; then darwin_install_name=`${OTOOL64} -L $depdepl | awk '{if (NR == 2) {print $1;exit}}'` fi func_append compiler_flags " ${wl}-dylib_file ${wl}${darwin_install_name}:${depdepl}" func_append linker_flags " -dylib_file ${darwin_install_name}:${depdepl}" path= fi fi ;; *) path="-L$absdir/$objdir" ;; esac else eval libdir=`${SED} -n -e 's/^libdir=\(.*\)$/\1/p' $deplib` test -z "$libdir" && \ func_fatal_error "\`$deplib' is not a valid libtool archive" test "$absdir" != "$libdir" && \ func_warning "\`$deplib' seems to be moved" path="-L$absdir" fi ;; esac case " $deplibs " in *" $path "*) ;; *) deplibs="$path $deplibs" ;; esac done fi # link_all_deplibs != no fi # linkmode = lib done # for deplib in $libs if test "$pass" = link; then if test "$linkmode" = "prog"; then compile_deplibs="$new_inherited_linker_flags $compile_deplibs" finalize_deplibs="$new_inherited_linker_flags $finalize_deplibs" else compiler_flags="$compiler_flags "`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` fi fi dependency_libs="$newdependency_libs" if test "$pass" = dlpreopen; then # Link the dlpreopened libraries before other libraries for deplib in $save_deplibs; do deplibs="$deplib $deplibs" done fi if test "$pass" != dlopen; then if test "$pass" != conv; then # Make sure lib_search_path contains only unique directories. lib_search_path= for dir in $newlib_search_path; do case "$lib_search_path " in *" $dir "*) ;; *) func_append lib_search_path " $dir" ;; esac done newlib_search_path= fi if test "$linkmode,$pass" != "prog,link"; then vars="deplibs" else vars="compile_deplibs finalize_deplibs" fi for var in $vars dependency_libs; do # Add libraries to $var in reverse order eval tmp_libs=\"\$$var\" new_libs= for deplib in $tmp_libs; do # FIXME: Pedantically, this is the right thing to do, so # that some nasty dependency loop isn't accidentally # broken: #new_libs="$deplib $new_libs" # Pragmatically, this seems to cause very few problems in # practice: case $deplib in -L*) new_libs="$deplib $new_libs" ;; -R*) ;; *) # And here is the reason: when a library appears more # than once as an explicit dependence of a library, or # is implicitly linked in more than once by the # compiler, it is considered special, and multiple # occurrences thereof are not removed. Compare this # with having the same library being listed as a # dependency of multiple other libraries: in this case, # we know (pedantically, we assume) the library does not # need to be listed more than once, so we keep only the # last copy. This is not always right, but it is rare # enough that we require users that really mean to play # such unportable linking tricks to link the library # using -Wl,-lname, so that libtool does not consider it # for duplicate removal. case " $specialdeplibs " in *" $deplib "*) new_libs="$deplib $new_libs" ;; *) case " $new_libs " in *" $deplib "*) ;; *) new_libs="$deplib $new_libs" ;; esac ;; esac ;; esac done tmp_libs= for deplib in $new_libs; do case $deplib in -L*) case " $tmp_libs " in *" $deplib "*) ;; *) func_append tmp_libs " $deplib" ;; esac ;; *) func_append tmp_libs " $deplib" ;; esac done eval $var=\"$tmp_libs\" done # for var fi # Last step: remove runtime libs from dependency_libs # (they stay in deplibs) tmp_libs= for i in $dependency_libs ; do case " $predeps $postdeps $compiler_lib_search_path " in *" $i "*) i="" ;; esac if test -n "$i" ; then func_append tmp_libs " $i" fi done dependency_libs=$tmp_libs done # for pass if test "$linkmode" = prog; then dlfiles="$newdlfiles" fi if test "$linkmode" = prog || test "$linkmode" = lib; then dlprefiles="$newdlprefiles" fi case $linkmode in oldlib) if test -n "$dlfiles$dlprefiles" || test "$dlself" != no; then func_warning "\`-dlopen' is ignored for archives" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "\`-l' and \`-L' are ignored for archives" ;; esac test -n "$rpath" && \ func_warning "\`-rpath' is ignored for archives" test -n "$xrpath" && \ func_warning "\`-R' is ignored for archives" test -n "$vinfo" && \ func_warning "\`-version-info/-version-number' is ignored for archives" test -n "$release" && \ func_warning "\`-release' is ignored for archives" test -n "$export_symbols$export_symbols_regex" && \ func_warning "\`-export-symbols' is ignored for archives" # Now set the variables for building old libraries. build_libtool_libs=no oldlibs="$output" func_append objs "$old_deplibs" ;; lib) # Make sure we only generate libraries of the form `libNAME.la'. case $outputname in lib*) func_stripname 'lib' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" ;; *) test "$module" = no && \ func_fatal_help "libtool library \`$output' must begin with \`lib'" if test "$need_lib_prefix" != no; then # Add the "lib" prefix for modules if required func_stripname '' '.la' "$outputname" name=$func_stripname_result eval shared_ext=\"$shrext_cmds\" eval libname=\"$libname_spec\" else func_stripname '' '.la' "$outputname" libname=$func_stripname_result fi ;; esac if test -n "$objs"; then if test "$deplibs_check_method" != pass_all; then func_fatal_error "cannot build libtool library \`$output' from non-libtool objects on this host:$objs" else echo $ECHO "*** Warning: Linking the shared library $output against the non-libtool" $ECHO "*** objects $objs is not portable!" func_append libobjs " $objs" fi fi test "$dlself" != no && \ func_warning "\`-dlopen self' is ignored for libtool libraries" set dummy $rpath shift test "$#" -gt 1 && \ func_warning "ignoring multiple \`-rpath's for a libtool library" install_libdir="$1" oldlibs= if test -z "$rpath"; then if test "$build_libtool_libs" = yes; then # Building a libtool convenience library. # Some compilers have problems with a `.al' extension so # convenience libraries should have the same extension an # archive normally would. oldlibs="$output_objdir/$libname.$libext $oldlibs" build_libtool_libs=convenience build_old_libs=yes fi test -n "$vinfo" && \ func_warning "\`-version-info/-version-number' is ignored for convenience libraries" test -n "$release" && \ func_warning "\`-release' is ignored for convenience libraries" else # Parse the version information argument. save_ifs="$IFS"; IFS=':' set dummy $vinfo 0 0 0 shift IFS="$save_ifs" test -n "$7" && \ func_fatal_help "too many parameters to \`-version-info'" # convert absolute version numbers to libtool ages # this retains compatibility with .la files and attempts # to make the code below a bit more comprehensible case $vinfo_number in yes) number_major="$1" number_minor="$2" number_revision="$3" # # There are really only two kinds -- those that # use the current revision as the major version # and those that subtract age and use age as # a minor version. But, then there is irix # which has an extra 1 added just for fun # case $version_type in # correct linux to gnu/linux during the next big refactor darwin|linux|osf|windows|none) func_arith $number_major + $number_minor current=$func_arith_result age="$number_minor" revision="$number_revision" ;; freebsd-aout|freebsd-elf|qnx|sunos) current="$number_major" revision="$number_minor" age="0" ;; irix|nonstopux) func_arith $number_major + $number_minor current=$func_arith_result age="$number_minor" revision="$number_minor" lt_irix_increment=no ;; esac ;; no) current="$1" revision="$2" age="$3" ;; esac # Check that each of the things are valid numbers. case $current in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "CURRENT \`$current' must be a nonnegative integer" func_fatal_error "\`$vinfo' is not valid version information" ;; esac case $revision in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "REVISION \`$revision' must be a nonnegative integer" func_fatal_error "\`$vinfo' is not valid version information" ;; esac case $age in 0|[1-9]|[1-9][0-9]|[1-9][0-9][0-9]|[1-9][0-9][0-9][0-9]|[1-9][0-9][0-9][0-9][0-9]) ;; *) func_error "AGE \`$age' must be a nonnegative integer" func_fatal_error "\`$vinfo' is not valid version information" ;; esac if test "$age" -gt "$current"; then func_error "AGE \`$age' is greater than the current interface number \`$current'" func_fatal_error "\`$vinfo' is not valid version information" fi # Calculate the version variables. major= versuffix= verstring= case $version_type in none) ;; darwin) # Like Linux, but with the current version available in # verstring for coding it into the library header func_arith $current - $age major=.$func_arith_result versuffix="$major.$age.$revision" # Darwin ld doesn't like 0 for these options... func_arith $current + 1 minor_current=$func_arith_result xlcverstring="${wl}-compatibility_version ${wl}$minor_current ${wl}-current_version ${wl}$minor_current.$revision" verstring="-compatibility_version $minor_current -current_version $minor_current.$revision" ;; freebsd-aout) major=".$current" versuffix=".$current.$revision"; ;; freebsd-elf) major=".$current" versuffix=".$current" ;; irix | nonstopux) if test "X$lt_irix_increment" = "Xno"; then func_arith $current - $age else func_arith $current - $age + 1 fi major=$func_arith_result case $version_type in nonstopux) verstring_prefix=nonstopux ;; *) verstring_prefix=sgi ;; esac verstring="$verstring_prefix$major.$revision" # Add in all the interfaces that we are compatible with. loop=$revision while test "$loop" -ne 0; do func_arith $revision - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring="$verstring_prefix$major.$iface:$verstring" done # Before this point, $major must not contain `.'. major=.$major versuffix="$major.$revision" ;; linux) # correct to gnu/linux during the next big refactor func_arith $current - $age major=.$func_arith_result versuffix="$major.$age.$revision" ;; osf) func_arith $current - $age major=.$func_arith_result versuffix=".$current.$age.$revision" verstring="$current.$age.$revision" # Add in all the interfaces that we are compatible with. loop=$age while test "$loop" -ne 0; do func_arith $current - $loop iface=$func_arith_result func_arith $loop - 1 loop=$func_arith_result verstring="$verstring:${iface}.0" done # Make executables depend on our current version. func_append verstring ":${current}.0" ;; qnx) major=".$current" versuffix=".$current" ;; sunos) major=".$current" versuffix=".$current.$revision" ;; windows) # Use '-' rather than '.', since we only want one # extension on DOS 8.3 filesystems. func_arith $current - $age major=$func_arith_result versuffix="-$major" ;; *) func_fatal_configuration "unknown library version type \`$version_type'" ;; esac # Clear the version info if we defaulted, and they specified a release. if test -z "$vinfo" && test -n "$release"; then major= case $version_type in darwin) # we can't check for "0.0" in archive_cmds due to quoting # problems, so we reset it completely verstring= ;; *) verstring="0.0" ;; esac if test "$need_version" = no; then versuffix= else versuffix=".0.0" fi fi # Remove version info from name if versioning should be avoided if test "$avoid_version" = yes && test "$need_version" = no; then major= versuffix= verstring="" fi # Check to see if the archive will have undefined symbols. if test "$allow_undefined" = yes; then if test "$allow_undefined_flag" = unsupported; then func_warning "undefined symbols not allowed in $host shared libraries" build_libtool_libs=no build_old_libs=yes fi else # Don't allow undefined symbols. allow_undefined_flag="$no_undefined_flag" fi fi func_generate_dlsyms "$libname" "$libname" "yes" func_append libobjs " $symfileobj" test "X$libobjs" = "X " && libobjs= if test "$opt_mode" != relink; then # Remove our outputs, but don't remove object files since they # may have been created when compiling PIC objects. removelist= tempremovelist=`$ECHO "$output_objdir/*"` for p in $tempremovelist; do case $p in *.$objext | *.gcno) ;; $output_objdir/$outputname | $output_objdir/$libname.* | $output_objdir/${libname}${release}.*) if test "X$precious_files_regex" != "X"; then if $ECHO "$p" | $EGREP -e "$precious_files_regex" >/dev/null 2>&1 then continue fi fi func_append removelist " $p" ;; *) ;; esac done test -n "$removelist" && \ func_show_eval "${RM}r \$removelist" fi # Now set the variables for building old libraries. if test "$build_old_libs" = yes && test "$build_libtool_libs" != convenience ; then func_append oldlibs " $output_objdir/$libname.$libext" # Transform .lo files to .o files. oldobjs="$objs "`$ECHO "$libobjs" | $SP2NL | $SED "/\.${libext}$/d; $lo2o" | $NL2SP` fi # Eliminate all temporary directories. #for path in $notinst_path; do # lib_search_path=`$ECHO "$lib_search_path " | $SED "s% $path % %g"` # deplibs=`$ECHO "$deplibs " | $SED "s% -L$path % %g"` # dependency_libs=`$ECHO "$dependency_libs " | $SED "s% -L$path % %g"` #done if test -n "$xrpath"; then # If the user specified any rpath flags, then add them. temp_xrpath= for libdir in $xrpath; do func_replace_sysroot "$libdir" func_append temp_xrpath " -R$func_replace_sysroot_result" case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done if test "$hardcode_into_libs" != yes || test "$build_old_libs" = yes; then dependency_libs="$temp_xrpath $dependency_libs" fi fi # Make sure dlfiles contains only unique files that won't be dlpreopened old_dlfiles="$dlfiles" dlfiles= for lib in $old_dlfiles; do case " $dlprefiles $dlfiles " in *" $lib "*) ;; *) func_append dlfiles " $lib" ;; esac done # Make sure dlprefiles contains only unique files old_dlprefiles="$dlprefiles" dlprefiles= for lib in $old_dlprefiles; do case "$dlprefiles " in *" $lib "*) ;; *) func_append dlprefiles " $lib" ;; esac done if test "$build_libtool_libs" = yes; then if test -n "$rpath"; then case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-*-beos* | *-cegcc* | *-*-haiku*) # these systems don't actually have a c library (as such)! ;; *-*-rhapsody* | *-*-darwin1.[012]) # Rhapsody C library is in the System framework func_append deplibs " System.ltframework" ;; *-*-netbsd*) # Don't link with libc until the a.out ld.so is fixed. ;; *-*-openbsd* | *-*-freebsd* | *-*-dragonfly*) # Do not include libc due to us having libc/libc_r. ;; *-*-sco3.2v5* | *-*-sco5v6*) # Causes problems with __ctype ;; *-*-sysv4.2uw2* | *-*-sysv5* | *-*-unixware* | *-*-OpenUNIX*) # Compiler inserts libc in the correct place for threads to work ;; *) # Add libc to deplibs on all other systems if necessary. if test "$build_libtool_need_lc" = "yes"; then func_append deplibs " -lc" fi ;; esac fi # Transform deplibs into only deplibs that can be linked in shared. name_save=$name libname_save=$libname release_save=$release versuffix_save=$versuffix major_save=$major # I'm not sure if I'm treating the release correctly. I think # release should show up in the -l (ie -lgmp5) so we don't want to # add it in twice. Is that correct? release="" versuffix="" major="" newdeplibs= droppeddeps=no case $deplibs_check_method in pass_all) # Don't check for shared/static. Everything works. # This might be a little naive. We might want to check # whether the library exists or not. But this is on # osf3 & osf4 and I'm not really sure... Just # implementing what was already the behavior. newdeplibs=$deplibs ;; test_compile) # This code stresses the "libraries are programs" paradigm to its # limits. Maybe even breaks it. We compile a program, linking it # against the deplibs as a proxy for the library. Then we can check # whether they linked in statically or dynamically with ldd. $opt_dry_run || $RM conftest.c cat > conftest.c </dev/null` $nocaseglob else potential_libs=`ls $i/$libnameglob[.-]* 2>/dev/null` fi for potent_lib in $potential_libs; do # Follow soft links. if ls -lLd "$potent_lib" 2>/dev/null | $GREP " -> " >/dev/null; then continue fi # The statement above tries to avoid entering an # endless loop below, in case of cyclic links. # We might still enter an endless loop, since a link # loop can be closed while we follow links, # but so what? potlib="$potent_lib" while test -h "$potlib" 2>/dev/null; do potliblink=`ls -ld $potlib | ${SED} 's/.* -> //'` case $potliblink in [\\/]* | [A-Za-z]:[\\/]*) potlib="$potliblink";; *) potlib=`$ECHO "$potlib" | $SED 's,[^/]*$,,'`"$potliblink";; esac done if eval $file_magic_cmd \"\$potlib\" 2>/dev/null | $SED -e 10q | $EGREP "$file_magic_regex" > /dev/null; then func_append newdeplibs " $a_deplib" a_deplib="" break 2 fi done done fi if test -n "$a_deplib" ; then droppeddeps=yes echo $ECHO "*** Warning: linker path does not have real file for library $a_deplib." echo "*** I have the capability to make that library automatically link in when" echo "*** you link to this library. But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib" ; then $ECHO "*** with $libname but no candidates were found. (...for file magic test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a file magic. 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But I can only do this if you have a" echo "*** shared version of the library, which you do not appear to have" echo "*** because I did check the linker path looking for a file starting" if test -z "$potlib" ; then $ECHO "*** with $libname but no candidates were found. (...for regex pattern test)" else $ECHO "*** with $libname and none of the candidates passed a file format test" $ECHO "*** using a regex pattern. Last file checked: $potlib" fi fi ;; *) # Add a -L argument. func_append newdeplibs " $a_deplib" ;; esac done # Gone through all deplibs. ;; none | unknown | *) newdeplibs="" tmp_deplibs=`$ECHO " $deplibs" | $SED 's/ -lc$//; s/ -[LR][^ ]*//g'` if test "X$allow_libtool_libs_with_static_runtimes" = "Xyes" ; then for i in $predeps $postdeps ; do # can't use Xsed below, because $i might contain '/' tmp_deplibs=`$ECHO " $tmp_deplibs" | $SED "s,$i,,"` done fi case $tmp_deplibs in *[!\ \ ]*) echo if test "X$deplibs_check_method" = "Xnone"; then echo "*** Warning: inter-library dependencies are not supported in this platform." else echo "*** Warning: inter-library dependencies are not known to be supported." fi echo "*** All declared inter-library dependencies are being dropped." droppeddeps=yes ;; esac ;; esac versuffix=$versuffix_save major=$major_save release=$release_save libname=$libname_save name=$name_save case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library with the System framework newdeplibs=`$ECHO " $newdeplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac if test "$droppeddeps" = yes; then if test "$module" = yes; then echo echo "*** Warning: libtool could not satisfy all declared inter-library" $ECHO "*** dependencies of module $libname. Therefore, libtool will create" echo "*** a static module, that should work as long as the dlopening" echo "*** application is linked with the -dlopen flag." if test -z "$global_symbol_pipe"; then echo echo "*** However, this would only work if libtool was able to extract symbol" echo "*** lists from a program, using \`nm' or equivalent, but libtool could" echo "*** not find such a program. So, this module is probably useless." echo "*** \`nm' from GNU binutils and a full rebuild may help." fi if test "$build_old_libs" = no; then oldlibs="$output_objdir/$libname.$libext" build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi else echo "*** The inter-library dependencies that have been dropped here will be" echo "*** automatically added whenever a program is linked with this library" echo "*** or is declared to -dlopen it." if test "$allow_undefined" = no; then echo echo "*** Since this library must not contain undefined symbols," echo "*** because either the platform does not support them or" echo "*** it was explicitly requested with -no-undefined," echo "*** libtool will only create a static version of it." if test "$build_old_libs" = no; then oldlibs="$output_objdir/$libname.$libext" build_libtool_libs=module build_old_libs=yes else build_libtool_libs=no fi fi fi fi # Done checking deplibs! deplibs=$newdeplibs fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" case $host in *-*-darwin*) newdeplibs=`$ECHO " $newdeplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` new_inherited_linker_flags=`$ECHO " $new_inherited_linker_flags" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` deplibs=`$ECHO " $deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done deplibs="$new_libs" # All the library-specific variables (install_libdir is set above). library_names= old_library= dlname= # Test again, we may have decided not to build it any more if test "$build_libtool_libs" = yes; then # Remove ${wl} instances when linking with ld. # FIXME: should test the right _cmds variable. case $archive_cmds in *\$LD\ *) wl= ;; esac if test "$hardcode_into_libs" = yes; then # Hardcode the library paths hardcode_libdirs= dep_rpath= rpath="$finalize_rpath" test "$opt_mode" != relink && rpath="$compile_rpath$rpath" for libdir in $rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then func_replace_sysroot "$libdir" libdir=$func_replace_sysroot_result if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append dep_rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval "dep_rpath=\"$hardcode_libdir_flag_spec\"" fi if test -n "$runpath_var" && test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done eval "$runpath_var='$rpath\$$runpath_var'; export $runpath_var" fi test -n "$dep_rpath" && deplibs="$dep_rpath $deplibs" fi shlibpath="$finalize_shlibpath" test "$opt_mode" != relink && shlibpath="$compile_shlibpath$shlibpath" if test -n "$shlibpath"; then eval "$shlibpath_var='$shlibpath\$$shlibpath_var'; export $shlibpath_var" fi # Get the real and link names of the library. eval shared_ext=\"$shrext_cmds\" eval library_names=\"$library_names_spec\" set dummy $library_names shift realname="$1" shift if test -n "$soname_spec"; then eval soname=\"$soname_spec\" else soname="$realname" fi if test -z "$dlname"; then dlname=$soname fi lib="$output_objdir/$realname" linknames= for link do func_append linknames " $link" done # Use standard objects if they are pic test -z "$pic_flag" && libobjs=`$ECHO "$libobjs" | $SP2NL | $SED "$lo2o" | $NL2SP` test "X$libobjs" = "X " && libobjs= delfiles= if test -n "$export_symbols" && test -n "$include_expsyms"; then $opt_dry_run || cp "$export_symbols" "$output_objdir/$libname.uexp" export_symbols="$output_objdir/$libname.uexp" func_append delfiles " $export_symbols" fi orig_export_symbols= case $host_os in cygwin* | mingw* | cegcc*) if test -n "$export_symbols" && test -z "$export_symbols_regex"; then # exporting using user supplied symfile if test "x`$SED 1q $export_symbols`" != xEXPORTS; then # and it's NOT already a .def file. Must figure out # which of the given symbols are data symbols and tag # them as such. So, trigger use of export_symbols_cmds. # export_symbols gets reassigned inside the "prepare # the list of exported symbols" if statement, so the # include_expsyms logic still works. orig_export_symbols="$export_symbols" export_symbols= always_export_symbols=yes fi fi ;; esac # Prepare the list of exported symbols if test -z "$export_symbols"; then if test "$always_export_symbols" = yes || test -n "$export_symbols_regex"; then func_verbose "generating symbol list for \`$libname.la'" export_symbols="$output_objdir/$libname.exp" $opt_dry_run || $RM $export_symbols cmds=$export_symbols_cmds save_ifs="$IFS"; IFS='~' for cmd1 in $cmds; do IFS="$save_ifs" # Take the normal branch if the nm_file_list_spec branch # doesn't work or if tool conversion is not needed. case $nm_file_list_spec~$to_tool_file_cmd in *~func_convert_file_noop | *~func_convert_file_msys_to_w32 | ~*) try_normal_branch=yes eval cmd=\"$cmd1\" func_len " $cmd" len=$func_len_result ;; *) try_normal_branch=no ;; esac if test "$try_normal_branch" = yes \ && { test "$len" -lt "$max_cmd_len" \ || test "$max_cmd_len" -le -1; } then func_show_eval "$cmd" 'exit $?' skipped_export=false elif test -n "$nm_file_list_spec"; then func_basename "$output" output_la=$func_basename_result save_libobjs=$libobjs save_output=$output output=${output_objdir}/${output_la}.nm func_to_tool_file "$output" libobjs=$nm_file_list_spec$func_to_tool_file_result func_append delfiles " $output" func_verbose "creating $NM input file list: $output" for obj in $save_libobjs; do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" done > "$output" eval cmd=\"$cmd1\" func_show_eval "$cmd" 'exit $?' output=$save_output libobjs=$save_libobjs skipped_export=false else # The command line is too long to execute in one step. func_verbose "using reloadable object file for export list..." skipped_export=: # Break out early, otherwise skipped_export may be # set to false by a later but shorter cmd. break fi done IFS="$save_ifs" if test -n "$export_symbols_regex" && test "X$skipped_export" != "X:"; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi fi if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols="$export_symbols" test -n "$orig_export_symbols" && tmp_export_symbols="$orig_export_symbols" $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test "X$skipped_export" != "X:" && test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for \`$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi tmp_deplibs= for test_deplib in $deplibs; do case " $convenience " in *" $test_deplib "*) ;; *) func_append tmp_deplibs " $test_deplib" ;; esac done deplibs="$tmp_deplibs" if test -n "$convenience"; then if test -n "$whole_archive_flag_spec" && test "$compiler_needs_object" = yes && test -z "$libobjs"; then # extract the archives, so we have objects to list. # TODO: could optimize this to just extract one archive. whole_archive_flag_spec= fi if test -n "$whole_archive_flag_spec"; then save_libobjs=$libobjs eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= else gentop="$output_objdir/${outputname}x" func_append generated " $gentop" func_extract_archives $gentop $convenience func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi fi if test "$thread_safe" = yes && test -n "$thread_safe_flag_spec"; then eval flag=\"$thread_safe_flag_spec\" func_append linker_flags " $flag" fi # Make a backup of the uninstalled library when relinking if test "$opt_mode" = relink; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}U && $MV $realname ${realname}U)' || exit $? fi # Do each of the archive commands. if test "$module" = yes && test -n "$module_cmds" ; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then eval test_cmds=\"$module_expsym_cmds\" cmds=$module_expsym_cmds else eval test_cmds=\"$module_cmds\" cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then eval test_cmds=\"$archive_expsym_cmds\" cmds=$archive_expsym_cmds else eval test_cmds=\"$archive_cmds\" cmds=$archive_cmds fi fi if test "X$skipped_export" != "X:" && func_len " $test_cmds" && len=$func_len_result && test "$len" -lt "$max_cmd_len" || test "$max_cmd_len" -le -1; then : else # The command line is too long to link in one step, link piecewise # or, if using GNU ld and skipped_export is not :, use a linker # script. # Save the value of $output and $libobjs because we want to # use them later. If we have whole_archive_flag_spec, we # want to use save_libobjs as it was before # whole_archive_flag_spec was expanded, because we can't # assume the linker understands whole_archive_flag_spec. # This may have to be revisited, in case too many # convenience libraries get linked in and end up exceeding # the spec. if test -z "$convenience" || test -z "$whole_archive_flag_spec"; then save_libobjs=$libobjs fi save_output=$output func_basename "$output" output_la=$func_basename_result # Clear the reloadable object creation command queue and # initialize k to one. test_cmds= concat_cmds= objlist= last_robj= k=1 if test -n "$save_libobjs" && test "X$skipped_export" != "X:" && test "$with_gnu_ld" = yes; then output=${output_objdir}/${output_la}.lnkscript func_verbose "creating GNU ld script: $output" echo 'INPUT (' > $output for obj in $save_libobjs do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done echo ')' >> $output func_append delfiles " $output" func_to_tool_file "$output" output=$func_to_tool_file_result elif test -n "$save_libobjs" && test "X$skipped_export" != "X:" && test "X$file_list_spec" != X; then output=${output_objdir}/${output_la}.lnk func_verbose "creating linker input file list: $output" : > $output set x $save_libobjs shift firstobj= if test "$compiler_needs_object" = yes; then firstobj="$1 " shift fi for obj do func_to_tool_file "$obj" $ECHO "$func_to_tool_file_result" >> $output done func_append delfiles " $output" func_to_tool_file "$output" output=$firstobj\"$file_list_spec$func_to_tool_file_result\" else if test -n "$save_libobjs"; then func_verbose "creating reloadable object files..." output=$output_objdir/$output_la-${k}.$objext eval test_cmds=\"$reload_cmds\" func_len " $test_cmds" len0=$func_len_result len=$len0 # Loop over the list of objects to be linked. for obj in $save_libobjs do func_len " $obj" func_arith $len + $func_len_result len=$func_arith_result if test "X$objlist" = X || test "$len" -lt "$max_cmd_len"; then func_append objlist " $obj" else # The command $test_cmds is almost too long, add a # command to the queue. if test "$k" -eq 1 ; then # The first file doesn't have a previous command to add. reload_objs=$objlist eval concat_cmds=\"$reload_cmds\" else # All subsequent reloadable object files will link in # the last one created. reload_objs="$objlist $last_robj" eval concat_cmds=\"\$concat_cmds~$reload_cmds~\$RM $last_robj\" fi last_robj=$output_objdir/$output_la-${k}.$objext func_arith $k + 1 k=$func_arith_result output=$output_objdir/$output_la-${k}.$objext objlist=" $obj" func_len " $last_robj" func_arith $len0 + $func_len_result len=$func_arith_result fi done # Handle the remaining objects by creating one last # reloadable object file. All subsequent reloadable object # files will link in the last one created. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ reload_objs="$objlist $last_robj" eval concat_cmds=\"\${concat_cmds}$reload_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\${concat_cmds}~\$RM $last_robj\" fi func_append delfiles " $output" else output= fi if ${skipped_export-false}; then func_verbose "generating symbol list for \`$libname.la'" export_symbols="$output_objdir/$libname.exp" $opt_dry_run || $RM $export_symbols libobjs=$output # Append the command to create the export file. test -z "$concat_cmds" || concat_cmds=$concat_cmds~ eval concat_cmds=\"\$concat_cmds$export_symbols_cmds\" if test -n "$last_robj"; then eval concat_cmds=\"\$concat_cmds~\$RM $last_robj\" fi fi test -n "$save_libobjs" && func_verbose "creating a temporary reloadable object file: $output" # Loop through the commands generated above and execute them. save_ifs="$IFS"; IFS='~' for cmd in $concat_cmds; do IFS="$save_ifs" $opt_silent || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test "$opt_mode" = relink; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS="$save_ifs" if test -n "$export_symbols_regex" && ${skipped_export-false}; then func_show_eval '$EGREP -e "$export_symbols_regex" "$export_symbols" > "${export_symbols}T"' func_show_eval '$MV "${export_symbols}T" "$export_symbols"' fi fi if ${skipped_export-false}; then if test -n "$export_symbols" && test -n "$include_expsyms"; then tmp_export_symbols="$export_symbols" test -n "$orig_export_symbols" && tmp_export_symbols="$orig_export_symbols" $opt_dry_run || eval '$ECHO "$include_expsyms" | $SP2NL >> "$tmp_export_symbols"' fi if test -n "$orig_export_symbols"; then # The given exports_symbols file has to be filtered, so filter it. func_verbose "filter symbol list for \`$libname.la' to tag DATA exports" # FIXME: $output_objdir/$libname.filter potentially contains lots of # 's' commands which not all seds can handle. GNU sed should be fine # though. Also, the filter scales superlinearly with the number of # global variables. join(1) would be nice here, but unfortunately # isn't a blessed tool. $opt_dry_run || $SED -e '/[ ,]DATA/!d;s,\(.*\)\([ \,].*\),s|^\1$|\1\2|,' < $export_symbols > $output_objdir/$libname.filter func_append delfiles " $export_symbols $output_objdir/$libname.filter" export_symbols=$output_objdir/$libname.def $opt_dry_run || $SED -f $output_objdir/$libname.filter < $orig_export_symbols > $export_symbols fi fi libobjs=$output # Restore the value of output. output=$save_output if test -n "$convenience" && test -n "$whole_archive_flag_spec"; then eval libobjs=\"\$libobjs $whole_archive_flag_spec\" test "X$libobjs" = "X " && libobjs= fi # Expand the library linking commands again to reset the # value of $libobjs for piecewise linking. # Do each of the archive commands. if test "$module" = yes && test -n "$module_cmds" ; then if test -n "$export_symbols" && test -n "$module_expsym_cmds"; then cmds=$module_expsym_cmds else cmds=$module_cmds fi else if test -n "$export_symbols" && test -n "$archive_expsym_cmds"; then cmds=$archive_expsym_cmds else cmds=$archive_cmds fi fi fi if test -n "$delfiles"; then # Append the command to remove temporary files to $cmds. eval cmds=\"\$cmds~\$RM $delfiles\" fi # Add any objects from preloaded convenience libraries if test -n "$dlprefiles"; then gentop="$output_objdir/${outputname}x" func_append generated " $gentop" func_extract_archives $gentop $dlprefiles func_append libobjs " $func_extract_archives_result" test "X$libobjs" = "X " && libobjs= fi save_ifs="$IFS"; IFS='~' for cmd in $cmds; do IFS="$save_ifs" eval cmd=\"$cmd\" $opt_silent || { func_quote_for_expand "$cmd" eval "func_echo $func_quote_for_expand_result" } $opt_dry_run || eval "$cmd" || { lt_exit=$? # Restore the uninstalled library and exit if test "$opt_mode" = relink; then ( cd "$output_objdir" && \ $RM "${realname}T" && \ $MV "${realname}U" "$realname" ) fi exit $lt_exit } done IFS="$save_ifs" # Restore the uninstalled library and exit if test "$opt_mode" = relink; then $opt_dry_run || eval '(cd $output_objdir && $RM ${realname}T && $MV $realname ${realname}T && $MV ${realname}U $realname)' || exit $? if test -n "$convenience"; then if test -z "$whole_archive_flag_spec"; then func_show_eval '${RM}r "$gentop"' fi fi exit $EXIT_SUCCESS fi # Create links to the real library. for linkname in $linknames; do if test "$realname" != "$linkname"; then func_show_eval '(cd "$output_objdir" && $RM "$linkname" && $LN_S "$realname" "$linkname")' 'exit $?' fi done # If -module or -export-dynamic was specified, set the dlname. if test "$module" = yes || test "$export_dynamic" = yes; then # On all known operating systems, these are identical. dlname="$soname" fi fi ;; obj) if test -n "$dlfiles$dlprefiles" || test "$dlself" != no; then func_warning "\`-dlopen' is ignored for objects" fi case " $deplibs" in *\ -l* | *\ -L*) func_warning "\`-l' and \`-L' are ignored for objects" ;; esac test -n "$rpath" && \ func_warning "\`-rpath' is ignored for objects" test -n "$xrpath" && \ func_warning "\`-R' is ignored for objects" test -n "$vinfo" && \ func_warning "\`-version-info' is ignored for objects" test -n "$release" && \ func_warning "\`-release' is ignored for objects" case $output in *.lo) test -n "$objs$old_deplibs" && \ func_fatal_error "cannot build library object \`$output' from non-libtool objects" libobj=$output func_lo2o "$libobj" obj=$func_lo2o_result ;; *) libobj= obj="$output" ;; esac # Delete the old objects. $opt_dry_run || $RM $obj $libobj # Objects from convenience libraries. This assumes # single-version convenience libraries. Whenever we create # different ones for PIC/non-PIC, this we'll have to duplicate # the extraction. reload_conv_objs= gentop= # reload_cmds runs $LD directly, so let us get rid of # -Wl from whole_archive_flag_spec and hope we can get by with # turning comma into space.. wl= if test -n "$convenience"; then if test -n "$whole_archive_flag_spec"; then eval tmp_whole_archive_flags=\"$whole_archive_flag_spec\" reload_conv_objs=$reload_objs\ `$ECHO "$tmp_whole_archive_flags" | $SED 's|,| |g'` else gentop="$output_objdir/${obj}x" func_append generated " $gentop" func_extract_archives $gentop $convenience reload_conv_objs="$reload_objs $func_extract_archives_result" fi fi # If we're not building shared, we need to use non_pic_objs test "$build_libtool_libs" != yes && libobjs="$non_pic_objects" # Create the old-style object. reload_objs="$objs$old_deplibs "`$ECHO "$libobjs" | $SP2NL | $SED "/\.${libext}$/d; /\.lib$/d; $lo2o" | $NL2SP`" $reload_conv_objs" ### testsuite: skip nested quoting test output="$obj" func_execute_cmds "$reload_cmds" 'exit $?' # Exit if we aren't doing a library object file. if test -z "$libobj"; then if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS fi if test "$build_libtool_libs" != yes; then if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi # Create an invalid libtool object if no PIC, so that we don't # accidentally link it into a program. # $show "echo timestamp > $libobj" # $opt_dry_run || eval "echo timestamp > $libobj" || exit $? exit $EXIT_SUCCESS fi if test -n "$pic_flag" || test "$pic_mode" != default; then # Only do commands if we really have different PIC objects. reload_objs="$libobjs $reload_conv_objs" output="$libobj" func_execute_cmds "$reload_cmds" 'exit $?' fi if test -n "$gentop"; then func_show_eval '${RM}r "$gentop"' fi exit $EXIT_SUCCESS ;; prog) case $host in *cygwin*) func_stripname '' '.exe' "$output" output=$func_stripname_result.exe;; esac test -n "$vinfo" && \ func_warning "\`-version-info' is ignored for programs" test -n "$release" && \ func_warning "\`-release' is ignored for programs" test "$preload" = yes \ && test "$dlopen_support" = unknown \ && test "$dlopen_self" = unknown \ && test "$dlopen_self_static" = unknown && \ func_warning "\`LT_INIT([dlopen])' not used. Assuming no dlopen support." case $host in *-*-rhapsody* | *-*-darwin1.[012]) # On Rhapsody replace the C library is the System framework compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's/ -lc / System.ltframework /'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's/ -lc / System.ltframework /'` ;; esac case $host in *-*-darwin*) # Don't allow lazy linking, it breaks C++ global constructors # But is supposedly fixed on 10.4 or later (yay!). if test "$tagname" = CXX ; then case ${MACOSX_DEPLOYMENT_TARGET-10.0} in 10.[0123]) func_append compile_command " ${wl}-bind_at_load" func_append finalize_command " ${wl}-bind_at_load" ;; esac fi # Time to change all our "foo.ltframework" stuff back to "-framework foo" compile_deplibs=`$ECHO " $compile_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` finalize_deplibs=`$ECHO " $finalize_deplibs" | $SED 's% \([^ $]*\).ltframework% -framework \1%g'` ;; esac # move library search paths that coincide with paths to not yet # installed libraries to the beginning of the library search list new_libs= for path in $notinst_path; do case " $new_libs " in *" -L$path/$objdir "*) ;; *) case " $compile_deplibs " in *" -L$path/$objdir "*) func_append new_libs " -L$path/$objdir" ;; esac ;; esac done for deplib in $compile_deplibs; do case $deplib in -L*) case " $new_libs " in *" $deplib "*) ;; *) func_append new_libs " $deplib" ;; esac ;; *) func_append new_libs " $deplib" ;; esac done compile_deplibs="$new_libs" func_append compile_command " $compile_deplibs" func_append finalize_command " $finalize_deplibs" if test -n "$rpath$xrpath"; then # If the user specified any rpath flags, then add them. for libdir in $rpath $xrpath; do # This is the magic to use -rpath. case "$finalize_rpath " in *" $libdir "*) ;; *) func_append finalize_rpath " $libdir" ;; esac done fi # Now hardcode the library paths rpath= hardcode_libdirs= for libdir in $compile_rpath $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$perm_rpath " in *" $libdir "*) ;; *) func_append perm_rpath " $libdir" ;; esac fi case $host in *-*-cygwin* | *-*-mingw* | *-*-pw32* | *-*-os2* | *-cegcc*) testbindir=`${ECHO} "$libdir" | ${SED} -e 's*/lib$*/bin*'` case :$dllsearchpath: in *":$libdir:"*) ;; ::) dllsearchpath=$libdir;; *) func_append dllsearchpath ":$libdir";; esac case :$dllsearchpath: in *":$testbindir:"*) ;; ::) dllsearchpath=$testbindir;; *) func_append dllsearchpath ":$testbindir";; esac ;; esac done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval rpath=\" $hardcode_libdir_flag_spec\" fi compile_rpath="$rpath" rpath= hardcode_libdirs= for libdir in $finalize_rpath; do if test -n "$hardcode_libdir_flag_spec"; then if test -n "$hardcode_libdir_separator"; then if test -z "$hardcode_libdirs"; then hardcode_libdirs="$libdir" else # Just accumulate the unique libdirs. case $hardcode_libdir_separator$hardcode_libdirs$hardcode_libdir_separator in *"$hardcode_libdir_separator$libdir$hardcode_libdir_separator"*) ;; *) func_append hardcode_libdirs "$hardcode_libdir_separator$libdir" ;; esac fi else eval flag=\"$hardcode_libdir_flag_spec\" func_append rpath " $flag" fi elif test -n "$runpath_var"; then case "$finalize_perm_rpath " in *" $libdir "*) ;; *) func_append finalize_perm_rpath " $libdir" ;; esac fi done # Substitute the hardcoded libdirs into the rpath. if test -n "$hardcode_libdir_separator" && test -n "$hardcode_libdirs"; then libdir="$hardcode_libdirs" eval rpath=\" $hardcode_libdir_flag_spec\" fi finalize_rpath="$rpath" if test -n "$libobjs" && test "$build_old_libs" = yes; then # Transform all the library objects into standard objects. compile_command=`$ECHO "$compile_command" | $SP2NL | $SED "$lo2o" | $NL2SP` finalize_command=`$ECHO "$finalize_command" | $SP2NL | $SED "$lo2o" | $NL2SP` fi func_generate_dlsyms "$outputname" "@PROGRAM@" "no" # template prelinking step if test -n "$prelink_cmds"; then func_execute_cmds "$prelink_cmds" 'exit $?' fi wrappers_required=yes case $host in *cegcc* | *mingw32ce*) # Disable wrappers for cegcc and mingw32ce hosts, we are cross compiling anyway. wrappers_required=no ;; *cygwin* | *mingw* ) if test "$build_libtool_libs" != yes; then wrappers_required=no fi ;; *) if test "$need_relink" = no || test "$build_libtool_libs" != yes; then wrappers_required=no fi ;; esac if test "$wrappers_required" = no; then # Replace the output file specification. compile_command=`$ECHO "$compile_command" | $SED 's%@OUTPUT@%'"$output"'%g'` link_command="$compile_command$compile_rpath" # We have no uninstalled library dependencies, so finalize right now. exit_status=0 func_show_eval "$link_command" 'exit_status=$?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Delete the generated files. if test -f "$output_objdir/${outputname}S.${objext}"; then func_show_eval '$RM "$output_objdir/${outputname}S.${objext}"' fi exit $exit_status fi if test -n "$compile_shlibpath$finalize_shlibpath"; then compile_command="$shlibpath_var=\"$compile_shlibpath$finalize_shlibpath\$$shlibpath_var\" $compile_command" fi if test -n "$finalize_shlibpath"; then finalize_command="$shlibpath_var=\"$finalize_shlibpath\$$shlibpath_var\" $finalize_command" fi compile_var= finalize_var= if test -n "$runpath_var"; then if test -n "$perm_rpath"; then # We should set the runpath_var. rpath= for dir in $perm_rpath; do func_append rpath "$dir:" done compile_var="$runpath_var=\"$rpath\$$runpath_var\" " fi if test -n "$finalize_perm_rpath"; then # We should set the runpath_var. rpath= for dir in $finalize_perm_rpath; do func_append rpath "$dir:" done finalize_var="$runpath_var=\"$rpath\$$runpath_var\" " fi fi if test "$no_install" = yes; then # We don't need to create a wrapper script. link_command="$compile_var$compile_command$compile_rpath" # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output"'%g'` # Delete the old output file. $opt_dry_run || $RM $output # Link the executable and exit func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi exit $EXIT_SUCCESS fi if test "$hardcode_action" = relink; then # Fast installation is not supported link_command="$compile_var$compile_command$compile_rpath" relink_command="$finalize_var$finalize_command$finalize_rpath" func_warning "this platform does not like uninstalled shared libraries" func_warning "\`$output' will be relinked during installation" else if test "$fast_install" != no; then link_command="$finalize_var$compile_command$finalize_rpath" if test "$fast_install" = yes; then relink_command=`$ECHO "$compile_var$compile_command$compile_rpath" | $SED 's%@OUTPUT@%\$progdir/\$file%g'` else # fast_install is set to needless relink_command= fi else link_command="$compile_var$compile_command$compile_rpath" relink_command="$finalize_var$finalize_command$finalize_rpath" fi fi # Replace the output file specification. link_command=`$ECHO "$link_command" | $SED 's%@OUTPUT@%'"$output_objdir/$outputname"'%g'` # Delete the old output files. $opt_dry_run || $RM $output $output_objdir/$outputname $output_objdir/lt-$outputname func_show_eval "$link_command" 'exit $?' if test -n "$postlink_cmds"; then func_to_tool_file "$output_objdir/$outputname" postlink_cmds=`func_echo_all "$postlink_cmds" | $SED -e 's%@OUTPUT@%'"$output_objdir/$outputname"'%g' -e 's%@TOOL_OUTPUT@%'"$func_to_tool_file_result"'%g'` func_execute_cmds "$postlink_cmds" 'exit $?' fi # Now create the wrapper script. func_verbose "creating $output" # Quote the relink command for shipping. if test -n "$relink_command"; then # Preserve any variables that may affect compiler behavior for var in $variables_saved_for_relink; do if eval test -z \"\${$var+set}\"; then relink_command="{ test -z \"\${$var+set}\" || $lt_unset $var || { $var=; export $var; }; }; $relink_command" elif eval var_value=\$$var; test -z "$var_value"; then relink_command="$var=; export $var; $relink_command" else func_quote_for_eval "$var_value" relink_command="$var=$func_quote_for_eval_result; export $var; $relink_command" fi done relink_command="(cd `pwd`; $relink_command)" relink_command=`$ECHO "$relink_command" | $SED "$sed_quote_subst"` fi # Only actually do things if not in dry run mode. $opt_dry_run || { # win32 will think the script is a binary if it has # a .exe suffix, so we strip it off here. case $output in *.exe) func_stripname '' '.exe' "$output" output=$func_stripname_result ;; esac # test for cygwin because mv fails w/o .exe extensions case $host in *cygwin*) exeext=.exe func_stripname '' '.exe' "$outputname" outputname=$func_stripname_result ;; *) exeext= ;; esac case $host in *cygwin* | *mingw* ) func_dirname_and_basename "$output" "" "." output_name=$func_basename_result output_path=$func_dirname_result cwrappersource="$output_path/$objdir/lt-$output_name.c" cwrapper="$output_path/$output_name.exe" $RM $cwrappersource $cwrapper trap "$RM $cwrappersource $cwrapper; exit $EXIT_FAILURE" 1 2 15 func_emit_cwrapperexe_src > $cwrappersource # The wrapper executable is built using the $host compiler, # because it contains $host paths and files. 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We also ### recognize some manufacturers as not being operating systems, so we ### can provide default operating systems below. case $os in -sun*os*) # Prevent following clause from handling this invalid input. ;; -dec* | -mips* | -sequent* | -encore* | -pc532* | -sgi* | -sony* | \ -att* | -7300* | -3300* | -delta* | -motorola* | -sun[234]* | \ -unicom* | -ibm* | -next | -hp | -isi* | -apollo | -altos* | \ -convergent* | -ncr* | -news | -32* | -3600* | -3100* | -hitachi* |\ -c[123]* | -convex* | -sun | -crds | -omron* | -dg | -ultra | -tti* | \ -harris | -dolphin | -highlevel | -gould | -cbm | -ns | -masscomp | \ -apple | -axis | -knuth | -cray | -microblaze) os= basic_machine=$1 ;; -bluegene*) os=-cnk ;; -sim | -cisco | -oki | -wec | -winbond) os= basic_machine=$1 ;; -scout) ;; -wrs) os=-vxworks basic_machine=$1 ;; -chorusos*) os=-chorusos basic_machine=$1 ;; -chorusrdb) os=-chorusrdb basic_machine=$1 ;; -hiux*) os=-hiuxwe2 ;; -sco6) os=-sco5v6 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5) os=-sco3.2v5 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco4) os=-sco3.2v4 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2.[4-9]*) os=`echo $os | sed -e 's/sco3.2./sco3.2v/'` basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco3.2v[4-9]*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco5v6*) # Don't forget version if it is 3.2v4 or newer. basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -sco*) os=-sco3.2v2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -udk*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -isc) os=-isc2.2 basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -clix*) basic_machine=clipper-intergraph ;; -isc*) basic_machine=`echo $1 | sed -e 's/86-.*/86-pc/'` ;; -lynx*) os=-lynxos ;; -ptx*) basic_machine=`echo $1 | sed -e 's/86-.*/86-sequent/'` ;; -windowsnt*) os=`echo $os | sed -e 's/windowsnt/winnt/'` ;; -psos*) os=-psos ;; -mint | -mint[0-9]*) basic_machine=m68k-atari os=-mint ;; esac # Decode aliases for certain CPU-COMPANY combinations. case $basic_machine in # Recognize the basic CPU types without company name. # Some are omitted here because they have special meanings below. 1750a | 580 \ | a29k \ | aarch64 | aarch64_be \ | alpha | alphaev[4-8] | alphaev56 | alphaev6[78] | alphapca5[67] \ | alpha64 | alpha64ev[4-8] | alpha64ev56 | alpha64ev6[78] | alpha64pca5[67] \ | am33_2.0 \ | arc | arm | arm[bl]e | arme[lb] | armv[2345] | armv[345][lb] | avr | avr32 \ | be32 | be64 \ | bfin \ | c4x | clipper \ | d10v | d30v | dlx | dsp16xx \ | epiphany \ | fido | fr30 | frv \ | h8300 | h8500 | hppa | hppa1.[01] | hppa2.0 | hppa2.0[nw] | hppa64 \ | hexagon \ | i370 | i860 | i960 | ia64 \ | ip2k | iq2000 \ | le32 | le64 \ | lm32 \ | m32c | m32r | m32rle | m68000 | m68k | m88k \ | maxq | mb | microblaze | mcore | mep | metag \ | mips | mipsbe | mipseb | mipsel | mipsle \ | mips16 \ | mips64 | mips64el \ | mips64octeon | mips64octeonel \ | mips64orion | mips64orionel \ | mips64r5900 | mips64r5900el \ | mips64vr | mips64vrel \ | mips64vr4100 | mips64vr4100el \ | mips64vr4300 | mips64vr4300el \ | mips64vr5000 | mips64vr5000el \ | mips64vr5900 | mips64vr5900el \ | mipsisa32 | mipsisa32el \ | mipsisa32r2 | mipsisa32r2el \ | mipsisa64 | mipsisa64el \ | mipsisa64r2 | mipsisa64r2el \ | mipsisa64sb1 | mipsisa64sb1el \ | mipsisa64sr71k | mipsisa64sr71kel \ | mipstx39 | mipstx39el \ | mn10200 | mn10300 \ | moxie \ | mt \ | msp430 \ | nds32 | nds32le | nds32be \ | nios | nios2 \ | ns16k | ns32k \ | open8 \ | or32 \ | pdp10 | pdp11 | pj | pjl \ | powerpc | powerpc64 | powerpc64le | powerpcle \ | pyramid \ | rl78 | rx \ | score \ | sh | sh[1234] | sh[24]a | sh[24]aeb | sh[23]e | sh[34]eb | sheb | shbe | shle | sh[1234]le | sh3ele \ | sh64 | sh64le \ | sparc | sparc64 | sparc64b | sparc64v | sparc86x | sparclet | sparclite \ | sparcv8 | sparcv9 | sparcv9b | sparcv9v \ | spu \ | tahoe | tic4x | tic54x | tic55x | tic6x | tic80 | tron \ | ubicom32 \ | v850 | v850e | v850e1 | v850e2 | v850es | v850e2v3 \ | we32k \ | x86 | xc16x | xstormy16 | xtensa \ | z8k | z80) basic_machine=$basic_machine-unknown ;; c54x) basic_machine=tic54x-unknown ;; c55x) basic_machine=tic55x-unknown ;; c6x) basic_machine=tic6x-unknown ;; m6811 | m68hc11 | m6812 | m68hc12 | m68hcs12x | picochip) basic_machine=$basic_machine-unknown os=-none ;; m88110 | m680[12346]0 | m683?2 | m68360 | m5200 | v70 | w65 | z8k) ;; ms1) basic_machine=mt-unknown ;; strongarm | thumb | xscale) basic_machine=arm-unknown ;; xgate) basic_machine=$basic_machine-unknown os=-none ;; xscaleeb) basic_machine=armeb-unknown ;; xscaleel) basic_machine=armel-unknown ;; # We use `pc' rather than `unknown' # because (1) that's what they normally are, and # (2) the word "unknown" tends to confuse beginning users. i*86 | x86_64) basic_machine=$basic_machine-pc ;; # Object if more than one company name word. *-*-*) echo Invalid configuration \`$1\': machine \`$basic_machine\' not recognized 1>&2 exit 1 ;; # Recognize the basic CPU types with company name. 580-* \ | a29k-* \ | aarch64-* | aarch64_be-* \ | alpha-* | alphaev[4-8]-* | alphaev56-* | alphaev6[78]-* \ | alpha64-* | alpha64ev[4-8]-* | alpha64ev56-* | alpha64ev6[78]-* \ | alphapca5[67]-* | alpha64pca5[67]-* | arc-* \ | arm-* | armbe-* | armle-* | armeb-* | armv*-* \ | avr-* | avr32-* \ | be32-* | be64-* \ | bfin-* | bs2000-* \ | c[123]* | c30-* | [cjt]90-* | c4x-* \ | clipper-* | craynv-* | cydra-* \ | d10v-* | d30v-* | dlx-* \ | elxsi-* \ | f30[01]-* | f700-* | fido-* | fr30-* | frv-* | fx80-* \ | h8300-* | h8500-* \ | hppa-* | hppa1.[01]-* | hppa2.0-* | hppa2.0[nw]-* | hppa64-* \ | hexagon-* \ | i*86-* | i860-* | i960-* | ia64-* \ | ip2k-* | iq2000-* \ | le32-* | le64-* \ | lm32-* \ | m32c-* | m32r-* | m32rle-* \ | m68000-* | m680[012346]0-* | m68360-* | m683?2-* | m68k-* \ | m88110-* | m88k-* | maxq-* | mcore-* | metag-* | microblaze-* \ | mips-* | mipsbe-* | mipseb-* | mipsel-* | mipsle-* \ | mips16-* \ | mips64-* | mips64el-* \ | mips64octeon-* | mips64octeonel-* \ | mips64orion-* | mips64orionel-* \ | mips64r5900-* | mips64r5900el-* \ | mips64vr-* | mips64vrel-* \ | mips64vr4100-* | mips64vr4100el-* \ | mips64vr4300-* | mips64vr4300el-* \ | mips64vr5000-* | mips64vr5000el-* \ | mips64vr5900-* | mips64vr5900el-* \ | mipsisa32-* | mipsisa32el-* \ | mipsisa32r2-* | mipsisa32r2el-* \ | mipsisa64-* | mipsisa64el-* \ | mipsisa64r2-* | mipsisa64r2el-* \ | mipsisa64sb1-* | mipsisa64sb1el-* \ | mipsisa64sr71k-* | mipsisa64sr71kel-* \ | mipstx39-* | mipstx39el-* \ | mmix-* \ | mt-* \ | msp430-* \ | nds32-* | nds32le-* | nds32be-* \ | nios-* | nios2-* \ | none-* | np1-* | ns16k-* | ns32k-* \ | open8-* \ | orion-* \ | pdp10-* | pdp11-* | pj-* | pjl-* | pn-* | power-* \ | powerpc-* | powerpc64-* | powerpc64le-* | powerpcle-* \ | pyramid-* \ | rl78-* | romp-* | rs6000-* | rx-* \ | sh-* | sh[1234]-* | sh[24]a-* | sh[24]aeb-* | sh[23]e-* | sh[34]eb-* | sheb-* | shbe-* \ | shle-* | sh[1234]le-* | sh3ele-* | sh64-* | sh64le-* \ | sparc-* | sparc64-* | sparc64b-* | sparc64v-* | sparc86x-* | sparclet-* \ | sparclite-* \ | sparcv8-* | sparcv9-* | sparcv9b-* | sparcv9v-* | sv1-* | sx?-* \ | tahoe-* \ | tic30-* | tic4x-* | tic54x-* | tic55x-* | tic6x-* | tic80-* \ | tile*-* \ | tron-* \ | ubicom32-* \ | v850-* | v850e-* | v850e1-* | v850es-* | v850e2-* | v850e2v3-* \ | vax-* \ | we32k-* \ | x86-* | x86_64-* | xc16x-* | xps100-* \ | xstormy16-* | xtensa*-* \ | ymp-* \ | z8k-* | z80-*) ;; # Recognize the basic CPU types without company name, with glob match. xtensa*) basic_machine=$basic_machine-unknown ;; # Recognize the various machine names and aliases which stand # for a CPU type and a company and sometimes even an OS. 386bsd) basic_machine=i386-unknown os=-bsd ;; 3b1 | 7300 | 7300-att | att-7300 | pc7300 | safari | unixpc) basic_machine=m68000-att ;; 3b*) basic_machine=we32k-att ;; a29khif) basic_machine=a29k-amd os=-udi ;; abacus) basic_machine=abacus-unknown ;; adobe68k) basic_machine=m68010-adobe os=-scout ;; alliant | fx80) basic_machine=fx80-alliant ;; altos | altos3068) basic_machine=m68k-altos ;; am29k) basic_machine=a29k-none os=-bsd ;; amd64) basic_machine=x86_64-pc ;; amd64-*) basic_machine=x86_64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; amdahl) basic_machine=580-amdahl os=-sysv ;; amiga | amiga-*) basic_machine=m68k-unknown ;; amigaos | amigados) basic_machine=m68k-unknown os=-amigaos ;; amigaunix | amix) basic_machine=m68k-unknown os=-sysv4 ;; apollo68) basic_machine=m68k-apollo os=-sysv ;; apollo68bsd) basic_machine=m68k-apollo os=-bsd ;; aros) basic_machine=i386-pc os=-aros ;; aux) basic_machine=m68k-apple os=-aux ;; balance) basic_machine=ns32k-sequent os=-dynix ;; blackfin) basic_machine=bfin-unknown os=-linux ;; blackfin-*) basic_machine=bfin-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; bluegene*) basic_machine=powerpc-ibm os=-cnk ;; c54x-*) basic_machine=tic54x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c55x-*) basic_machine=tic55x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c6x-*) basic_machine=tic6x-`echo $basic_machine | sed 's/^[^-]*-//'` ;; c90) basic_machine=c90-cray os=-unicos ;; cegcc) basic_machine=arm-unknown os=-cegcc ;; convex-c1) basic_machine=c1-convex os=-bsd ;; convex-c2) basic_machine=c2-convex os=-bsd ;; convex-c32) basic_machine=c32-convex os=-bsd ;; convex-c34) basic_machine=c34-convex os=-bsd ;; convex-c38) basic_machine=c38-convex os=-bsd ;; cray | j90) basic_machine=j90-cray os=-unicos ;; craynv) basic_machine=craynv-cray os=-unicosmp ;; cr16 | cr16-*) basic_machine=cr16-unknown os=-elf ;; crds | unos) basic_machine=m68k-crds ;; crisv32 | crisv32-* | etraxfs*) basic_machine=crisv32-axis ;; cris | cris-* | etrax*) basic_machine=cris-axis ;; crx) basic_machine=crx-unknown os=-elf ;; da30 | da30-*) basic_machine=m68k-da30 ;; decstation | decstation-3100 | pmax | pmax-* | pmin | dec3100 | decstatn) basic_machine=mips-dec ;; decsystem10* | dec10*) basic_machine=pdp10-dec os=-tops10 ;; decsystem20* | dec20*) basic_machine=pdp10-dec os=-tops20 ;; delta | 3300 | motorola-3300 | motorola-delta \ | 3300-motorola | delta-motorola) basic_machine=m68k-motorola ;; delta88) basic_machine=m88k-motorola os=-sysv3 ;; dicos) basic_machine=i686-pc os=-dicos ;; djgpp) basic_machine=i586-pc os=-msdosdjgpp ;; dpx20 | dpx20-*) basic_machine=rs6000-bull os=-bosx ;; dpx2* | dpx2*-bull) basic_machine=m68k-bull os=-sysv3 ;; ebmon29k) basic_machine=a29k-amd os=-ebmon ;; elxsi) basic_machine=elxsi-elxsi os=-bsd ;; encore | umax | mmax) basic_machine=ns32k-encore ;; es1800 | OSE68k | ose68k | ose | OSE) basic_machine=m68k-ericsson os=-ose ;; fx2800) basic_machine=i860-alliant ;; genix) basic_machine=ns32k-ns ;; gmicro) basic_machine=tron-gmicro os=-sysv ;; go32) basic_machine=i386-pc os=-go32 ;; h3050r* | hiux*) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; h8300hms) basic_machine=h8300-hitachi os=-hms ;; h8300xray) basic_machine=h8300-hitachi os=-xray ;; h8500hms) basic_machine=h8500-hitachi os=-hms ;; harris) basic_machine=m88k-harris os=-sysv3 ;; hp300-*) basic_machine=m68k-hp ;; hp300bsd) basic_machine=m68k-hp os=-bsd ;; hp300hpux) basic_machine=m68k-hp os=-hpux ;; hp3k9[0-9][0-9] | hp9[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k2[0-9][0-9] | hp9k31[0-9]) basic_machine=m68000-hp ;; hp9k3[2-9][0-9]) basic_machine=m68k-hp ;; hp9k6[0-9][0-9] | hp6[0-9][0-9]) basic_machine=hppa1.0-hp ;; hp9k7[0-79][0-9] | hp7[0-79][0-9]) basic_machine=hppa1.1-hp ;; hp9k78[0-9] | hp78[0-9]) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[67]1 | hp8[67]1 | hp9k80[24] | hp80[24] | hp9k8[78]9 | hp8[78]9 | hp9k893 | hp893) # FIXME: really hppa2.0-hp basic_machine=hppa1.1-hp ;; hp9k8[0-9][13679] | hp8[0-9][13679]) basic_machine=hppa1.1-hp ;; hp9k8[0-9][0-9] | hp8[0-9][0-9]) basic_machine=hppa1.0-hp ;; hppa-next) os=-nextstep3 ;; hppaosf) basic_machine=hppa1.1-hp os=-osf ;; hppro) basic_machine=hppa1.1-hp os=-proelf ;; i370-ibm* | ibm*) basic_machine=i370-ibm ;; i*86v32) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv32 ;; i*86v4*) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv4 ;; i*86v) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-sysv ;; i*86sol2) basic_machine=`echo $1 | sed -e 's/86.*/86-pc/'` os=-solaris2 ;; i386mach) basic_machine=i386-mach os=-mach ;; i386-vsta | vsta) basic_machine=i386-unknown os=-vsta ;; iris | iris4d) basic_machine=mips-sgi case $os in -irix*) ;; *) os=-irix4 ;; esac ;; isi68 | isi) basic_machine=m68k-isi os=-sysv ;; m68knommu) basic_machine=m68k-unknown os=-linux ;; m68knommu-*) basic_machine=m68k-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; m88k-omron*) basic_machine=m88k-omron ;; magnum | m3230) basic_machine=mips-mips os=-sysv ;; merlin) basic_machine=ns32k-utek os=-sysv ;; microblaze) basic_machine=microblaze-xilinx ;; mingw32) basic_machine=i386-pc os=-mingw32 ;; mingw32ce) basic_machine=arm-unknown os=-mingw32ce ;; miniframe) basic_machine=m68000-convergent ;; *mint | -mint[0-9]* | *MiNT | *MiNT[0-9]*) basic_machine=m68k-atari os=-mint ;; mips3*-*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'` ;; mips3*) basic_machine=`echo $basic_machine | sed -e 's/mips3/mips64/'`-unknown ;; monitor) basic_machine=m68k-rom68k os=-coff ;; morphos) basic_machine=powerpc-unknown os=-morphos ;; msdos) basic_machine=i386-pc os=-msdos ;; ms1-*) basic_machine=`echo $basic_machine | sed -e 's/ms1-/mt-/'` ;; msys) basic_machine=i386-pc os=-msys ;; mvs) basic_machine=i370-ibm os=-mvs ;; nacl) basic_machine=le32-unknown os=-nacl ;; ncr3000) basic_machine=i486-ncr os=-sysv4 ;; netbsd386) basic_machine=i386-unknown os=-netbsd ;; netwinder) basic_machine=armv4l-rebel os=-linux ;; news | news700 | news800 | news900) basic_machine=m68k-sony os=-newsos ;; news1000) basic_machine=m68030-sony os=-newsos ;; news-3600 | risc-news) basic_machine=mips-sony os=-newsos ;; necv70) basic_machine=v70-nec os=-sysv ;; next | m*-next ) basic_machine=m68k-next case $os in -nextstep* ) ;; -ns2*) os=-nextstep2 ;; *) os=-nextstep3 ;; esac ;; nh3000) basic_machine=m68k-harris os=-cxux ;; nh[45]000) basic_machine=m88k-harris os=-cxux ;; nindy960) basic_machine=i960-intel os=-nindy ;; mon960) basic_machine=i960-intel os=-mon960 ;; nonstopux) basic_machine=mips-compaq os=-nonstopux ;; np1) basic_machine=np1-gould ;; neo-tandem) basic_machine=neo-tandem ;; nse-tandem) basic_machine=nse-tandem ;; nsr-tandem) basic_machine=nsr-tandem ;; op50n-* | op60c-*) basic_machine=hppa1.1-oki os=-proelf ;; openrisc | openrisc-*) basic_machine=or32-unknown ;; os400) basic_machine=powerpc-ibm os=-os400 ;; OSE68000 | ose68000) basic_machine=m68000-ericsson os=-ose ;; os68k) basic_machine=m68k-none os=-os68k ;; pa-hitachi) basic_machine=hppa1.1-hitachi os=-hiuxwe2 ;; paragon) basic_machine=i860-intel os=-osf ;; parisc) basic_machine=hppa-unknown os=-linux ;; parisc-*) basic_machine=hppa-`echo $basic_machine | sed 's/^[^-]*-//'` os=-linux ;; pbd) basic_machine=sparc-tti ;; pbb) basic_machine=m68k-tti ;; pc532 | pc532-*) basic_machine=ns32k-pc532 ;; pc98) basic_machine=i386-pc ;; pc98-*) basic_machine=i386-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium | p5 | k5 | k6 | nexgen | viac3) basic_machine=i586-pc ;; pentiumpro | p6 | 6x86 | athlon | athlon_*) basic_machine=i686-pc ;; pentiumii | pentium2 | pentiumiii | pentium3) basic_machine=i686-pc ;; pentium4) basic_machine=i786-pc ;; pentium-* | p5-* | k5-* | k6-* | nexgen-* | viac3-*) basic_machine=i586-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumpro-* | p6-* | 6x86-* | athlon-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentiumii-* | pentium2-* | pentiumiii-* | pentium3-*) basic_machine=i686-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pentium4-*) basic_machine=i786-`echo $basic_machine | sed 's/^[^-]*-//'` ;; pn) basic_machine=pn-gould ;; power) basic_machine=power-ibm ;; ppc | ppcbe) basic_machine=powerpc-unknown ;; ppc-* | ppcbe-*) basic_machine=powerpc-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppcle | powerpclittle | ppc-le | powerpc-little) basic_machine=powerpcle-unknown ;; ppcle-* | powerpclittle-*) basic_machine=powerpcle-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64) basic_machine=powerpc64-unknown ;; ppc64-*) basic_machine=powerpc64-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ppc64le | powerpc64little | ppc64-le | powerpc64-little) basic_machine=powerpc64le-unknown ;; ppc64le-* | powerpc64little-*) basic_machine=powerpc64le-`echo $basic_machine | sed 's/^[^-]*-//'` ;; ps2) basic_machine=i386-ibm ;; pw32) basic_machine=i586-unknown os=-pw32 ;; rdos) basic_machine=i386-pc os=-rdos ;; rom68k) basic_machine=m68k-rom68k os=-coff ;; rm[46]00) basic_machine=mips-siemens ;; rtpc | rtpc-*) basic_machine=romp-ibm ;; s390 | s390-*) basic_machine=s390-ibm ;; s390x | s390x-*) basic_machine=s390x-ibm ;; sa29200) basic_machine=a29k-amd os=-udi ;; sb1) basic_machine=mipsisa64sb1-unknown ;; sb1el) basic_machine=mipsisa64sb1el-unknown ;; sde) basic_machine=mipsisa32-sde os=-elf ;; sei) basic_machine=mips-sei os=-seiux ;; sequent) basic_machine=i386-sequent ;; sh) basic_machine=sh-hitachi os=-hms ;; sh5el) basic_machine=sh5le-unknown ;; sh64) basic_machine=sh64-unknown ;; sparclite-wrs | simso-wrs) basic_machine=sparclite-wrs os=-vxworks ;; sps7) basic_machine=m68k-bull os=-sysv2 ;; spur) basic_machine=spur-unknown ;; st2000) basic_machine=m68k-tandem ;; stratus) basic_machine=i860-stratus os=-sysv4 ;; strongarm-* | thumb-*) basic_machine=arm-`echo $basic_machine | sed 's/^[^-]*-//'` ;; sun2) basic_machine=m68000-sun ;; sun2os3) basic_machine=m68000-sun os=-sunos3 ;; sun2os4) basic_machine=m68000-sun os=-sunos4 ;; sun3os3) basic_machine=m68k-sun os=-sunos3 ;; sun3os4) basic_machine=m68k-sun os=-sunos4 ;; sun4os3) basic_machine=sparc-sun os=-sunos3 ;; sun4os4) basic_machine=sparc-sun os=-sunos4 ;; sun4sol2) basic_machine=sparc-sun os=-solaris2 ;; sun3 | sun3-*) basic_machine=m68k-sun ;; sun4) basic_machine=sparc-sun ;; sun386 | sun386i | roadrunner) basic_machine=i386-sun ;; sv1) basic_machine=sv1-cray os=-unicos ;; symmetry) basic_machine=i386-sequent os=-dynix ;; t3e) basic_machine=alphaev5-cray os=-unicos ;; t90) basic_machine=t90-cray os=-unicos ;; tile*) basic_machine=$basic_machine-unknown os=-linux-gnu ;; tx39) basic_machine=mipstx39-unknown ;; tx39el) basic_machine=mipstx39el-unknown ;; toad1) basic_machine=pdp10-xkl os=-tops20 ;; tower | tower-32) basic_machine=m68k-ncr ;; tpf) basic_machine=s390x-ibm os=-tpf ;; udi29k) basic_machine=a29k-amd os=-udi ;; ultra3) basic_machine=a29k-nyu os=-sym1 ;; v810 | necv810) basic_machine=v810-nec os=-none ;; vaxv) basic_machine=vax-dec os=-sysv ;; vms) basic_machine=vax-dec os=-vms ;; vpp*|vx|vx-*) basic_machine=f301-fujitsu ;; vxworks960) basic_machine=i960-wrs os=-vxworks ;; vxworks68) basic_machine=m68k-wrs os=-vxworks ;; vxworks29k) basic_machine=a29k-wrs os=-vxworks ;; w65*) basic_machine=w65-wdc os=-none ;; w89k-*) basic_machine=hppa1.1-winbond os=-proelf ;; xbox) basic_machine=i686-pc os=-mingw32 ;; xps | xps100) basic_machine=xps100-honeywell ;; xscale-* | xscalee[bl]-*) basic_machine=`echo $basic_machine | sed 's/^xscale/arm/'` ;; ymp) basic_machine=ymp-cray os=-unicos ;; z8k-*-coff) basic_machine=z8k-unknown os=-sim ;; z80-*-coff) basic_machine=z80-unknown os=-sim ;; none) basic_machine=none-none os=-none ;; # Here we handle the default manufacturer of certain CPU types. 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For more information, please check the manual at http://www.tddft.org/programs/Libxc INSTALLATION ============ To install the library, just use the standard procedure: ./configure --prefix=PATH/TO/LIBXC make make check make install INFORMATION FOR DEVELOPERS ========================== The distribution is organized in the following way: ./ ./build Fedora spec files ./m4 m4 scripts used by configure.ac ./src source files ./testsuite regression tests Furthermore, the most important contents of the src directory are: xc.h - main header file with all external definitions util.h - header file with internal definitions *f90 *.F90 xc_f.c - Fortran 90 interface string_f.h xc_funcs.h - automatically generated file with the list of functionals funcs_*.c - automatically generated files with the functional definitions functionals.c - generic interface to simplify access to the different families lda.c gga.c mgga.c - interface to the different families of functionals special_functions.c - implementation of a series of special functions lda_*.c - definition of the different LDA functionals work_lda.c - code that simplifies the implementation of LDAs gga_*.c - definition of the different GGA functionals work_gga_x.c - code that simplifies the implementation of exchange GGAs work_gga_c.c - code that simplifies the implementation of some correlation GGAs work_gga_becke.c - code that simplifies the implementation of some correlation GGAs mgga_*.c - definition of the different meta-GGA functionals work_mgga_x.c - code that simplifies the implementation of exchange meta-GGAs work_mgga_c.c - code that simplifies the implementation of some correlation meta-GGAs hyb_gga_*.c - definition of the different hybrid-GGA functionals ------------------------------------------------------------------------------- Notes: *) Most functionals use the framework contained in a work_*.c file. 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touch ChangeLog; \ echo 'svn2cl command not found: installing possibly empty changelog.' >&2) dist-hook: ChangeLog 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/ # Tell versions [3.59,3.63) of GNU make to not export all variables. # Otherwise a system limit (for SysV at least) may be exceeded. .NOEXPORT: libxc-2.0.2/AUTHORS0000644000100100017530000000033012167202377010600 00000000000000The main developing authors of this program consists of * Miguel A. 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