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science/py-pyscf: chase libXC6

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Patch from <https://github.com/pyscf/pyscf/pull/1467>.

PR:		267360
Approved by:	yuri (maintainer)
This commit is contained in:
Thierry Thomas 2022-10-25 18:39:59 +02:00
parent 3a06165f14
commit b8c5f27e68
2 changed files with 58 additions and 1 deletions
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3
science/py-pyscf/Makefile
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@ -1,12 +1,13 @@
PORTNAME= pyscf
DISTVERSIONPREFIX= v
DISTVERSION= 2.1.0
PORTREVISION= 1
CATEGORIES= science python
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@FreeBSD.org
COMMENT= Python module for quantum chemistry
WWW= https://www.pymol.org/
WWW= https://pypi.org/project/pyscf/
LICENSE= BSD2CLAUSE
LICENSE_FILE= ${WRKSRC}/LICENSE

56
science/py-pyscf/files/patch-pyscf_lib_dft_libxc__itrf.c Normal file
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@ -0,0 +1,56 @@
--- pyscf/lib/dft/libxc_itrf.c.orig 2022-09-03 00:05:50 UTC
+++ pyscf/lib/dft/libxc_itrf.c
@@ -453,7 +453,7 @@ int LIBXC_is_hybrid(int xc_id)
raise_error -1;
}
-#if XC_MAJOR_VERSION < 6
+#if XC_MAJOR_VERSION <= 6
switch(func.info->family)
{
#ifdef XC_FAMILY_HYB_LDA
@@ -483,7 +483,7 @@ double LIBXC_hybrid_coeff(int xc_id)
raise_error 0.0;
}
-#if XC_MAJOR_VERSION < 6
+#if XC_MAJOR_VERSION <= 6
switch(func.info->family)
{
#ifdef XC_FAMILY_HYB_LDA
@@ -530,7 +530,7 @@ void LIBXC_rsh_coeff(int xc_id, double *rsh_pars) {
rsh_pars[1] = 0.0;
rsh_pars[2] = 0.0;
-#if XC_MAJOR_VERSION < 6
+#if XC_MAJOR_VERSION <= 6
XC(hyb_cam_coef)(&func, &rsh_pars[0], &rsh_pars[1], &rsh_pars[2]);
#else
switch(xc_hyb_type(&func)) {
@@ -548,7 +548,7 @@ int LIBXC_is_cam_rsh(int xc_id) {
fprintf(stderr, "XC functional %d not found\n", xc_id);
raise_error -1;
}
-#if XC_MAJOR_VERSION < 6
+#if XC_MAJOR_VERSION <= 6
int is_cam = func.info->flags & XC_FLAGS_HYB_CAM;
#else
int is_cam = (xc_hyb_type(&func) == XC_HYB_CAM);
@@ -793,7 +793,7 @@ void LIBXC_eval_xc(int nfn, int *fn_id, double *fac, d
// set the range-separated parameter
if (omega[i] != 0) {
// skip if func is not a RSH functional
-#if XC_MAJOR_VERSION < 6
+#if XC_MAJOR_VERSION <= 6
if (func.cam_omega != 0) {
func.cam_omega = omega[i];
}
@@ -805,7 +805,7 @@ void LIBXC_eval_xc(int nfn, int *fn_id, double *fac, d
// Recursively set the sub-functionals if they are RSH
// functionals
for (j = 0; j < func.n_func_aux; j++) {
-#if XC_MAJOR_VERSION < 6
+#if XC_MAJOR_VERSION <= 6
if (func.func_aux[j]->cam_omega != 0) {
func.func_aux[j]->cam_omega = omega[i];
}