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fixes for libxc 3 and 4

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edoapra 2022-12-15 18:06:12 -08:00
parent ab18feab3f
commit 4b7d994169
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GPG key ID: 48E12DA1EDE9E1B0
4 changed files with 28 additions and 5 deletions
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3
src/nwdft/libxc/libxc.fh
View file

@ -1,3 +1,6 @@
#if XC_MAJOR_VERSION < 4
#error "need libxc version > 4 "
#endif
integer, parameter :: maxfunc = 100
integer :: libxc_nfuncs

10
src/nwdft/libxc/nwchem_libxc_compute.F
View file

@ -63,7 +63,11 @@
logical gga,mgga,dolap
logical,external :: nwchem_libxc_family
#if XC_MAJOR_VERSION > 5
integer(c_size_t) :: nqs
#else
integer*4 :: nqs
#endif
#ifdef USE_LIBXC
type(xc_f03_func_t) :: xcfunc
@ -158,8 +162,11 @@
call xc_f03_func_set_zeta_threshold(xcfunc, 1d-10)
select case(libxc_family(ifunc))
#if XC_MAJOR_VERSION > 5
case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
#else
case (XC_FAMILY_LDA)
#endif
if ((.not.do_2nd) .and. (.not.do_3rd)) then
call xc_f03_lda_exc_vxc(xcfunc,nqs,
$ dbl_mb(krho),dbl_mb(kexc),dbl_mb(kvrho))
@ -224,6 +231,7 @@
mgga = .true.
dolap = iand(libxc_flags(ifunc),xc_flags_needs_laplacian).eq.
$ xc_flags_needs_laplacian
#endif
if (iand(libxc_flags(ifunc),xc_flags_have_exc).eq.
$ xc_flags_have_exc) then

8
src/nwdft/libxc/nwchem_libxc_read.F
View file

@ -41,7 +41,11 @@
xcfamily = xc_f03_func_info_get_family(xcinfo)
select case(xcfamily)
#if XC_MAJOR_VERSION > 5
case (XC_FAMILY_LDA, XC_FAMILY_HYB_LDA)
#else
case (XC_FAMILY_LDA)
#endif
case (XC_FAMILY_GGA, XC_FAMILY_HYB_GGA)
case (XC_FAMILY_MGGA, XC_FAMILY_HYB_MGGA)
case default
@ -50,7 +54,11 @@
endselect
select case(xcfamily)
#if XC_MAJOR_VERSION > 5
case (XC_FAMILY_HYB_LDA, XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA)
#else
case (XC_FAMILY_HYB_GGA, XC_FAMILY_HYB_MGGA)
#endif
if (iand(xcflags,xc_flags_hyb_cam).eq.xc_flags_hyb_cam) then
call xc_f03_hyb_cam_coef(xcfunc,cam_omega,cam_alpha,cam_beta)

12
src/nwdft/libxc/nwchem_libxc_util.F
View file

@ -74,8 +74,10 @@
use,intrinsic :: iso_c_binding
#ifdef USE_LIBXC
use xc_f03_lib_m, only: xc_f03_version_string,
$ xc_f03_reference,
$ xc_f03_functional_get_name
#if XC_MAJOR_VERSION > 5
$ xc_f03_reference,
#endif
$ xc_f03_functional_get_name
#endif
implicit none
@ -110,8 +112,10 @@
use,intrinsic :: iso_c_binding
#ifdef USE_LIBXC
use xc_f03_lib_m, only: xc_f03_version_string,
$ xc_f03_reference,
$ xc_f03_functional_get_name
#if XC_MAJOR_VERSION > 5
$ xc_f03_reference,
#endif
$ xc_f03_functional_get_name
#endif
implicit none