Attachment 237646 Details for Bug 267358 – Chase libXC 6.0.0

[patch] Chase libXC 6.0.0

science_erkale.diff (text/plain), 2.21 KB, created by Thierry Thomas on 2022-10-26 10:07:37 UTC

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Creator: Thierry Thomas

Created: 2022-10-26 10:07:37 UTC

Size: 2.21 KB

patch

obsolete

>From 7ad6bd855f23f93a3d05fc029688138fa5649110 Mon Sep 17 00:00:00 2001
>From: Thierry Thomas <thierry@FreeBSD.org>
>Date: Mon, 24 Oct 2022 18:22:19 +0200
>Subject: [PATCH 2/5] science/erkale: chase libXC 6.0.0
>
>Patch from
><https://github.com/susilehtola/erkale/commit/d507f5c0aa10614f00b1fa77ddb944490a5a7706>.
>---
> science/erkale/Makefile                     |  2 +-
> science/erkale/files/patch-src_dftfuncs.cpp | 38 +++++++++++++++++++++
> 2 files changed, 39 insertions(+), 1 deletion(-)
> create mode 100644 science/erkale/files/patch-src_dftfuncs.cpp
>
>diff --git a/science/erkale/Makefile b/science/erkale/Makefile
>index 776388757f96..5a47285ac273 100644
>--- a/science/erkale/Makefile
>+++ b/science/erkale/Makefile
>@@ -1,6 +1,6 @@
> PORTNAME=	erkale
> DISTVERSION=	g20220405
>-PORTREVISION=	3
>+PORTREVISION=	4
> CATEGORIES=	science
> 
> MAINTAINER=	yuri@FreeBSD.org
>diff --git a/science/erkale/files/patch-src_dftfuncs.cpp b/science/erkale/files/patch-src_dftfuncs.cpp
>new file mode 100644
>index 000000000000..7961ddc433b2
>--- /dev/null
>+++ b/science/erkale/files/patch-src_dftfuncs.cpp
>@@ -0,0 +1,38 @@
>+--- src/dftfuncs.cpp.orig	2022-04-05 18:34:51 UTC
>++++ src/dftfuncs.cpp
>+@@ -434,7 +434,7 @@ double exact_exchange(int func_id) {
>+     }
>+ 
>+ 
>+-#if XC_MAJOR_VERSION >= 6
>++#if XC_MAJOR_VERSION > 6
>+     switch(xc_hyb_type(&func)) {
>+     case(XC_HYB_HYBRID):
>+       f=xc_hyb_exx_coef(&func);
>+@@ -480,7 +480,7 @@ bool is_supported(int func_id) {
>+       throw std::runtime_error(oss.str());
>+     }
>+     // Get flag
>+-#if XC_MAJOR_VERSION >= 6
>++#if XC_MAJOR_VERSION > 6
>+     switch(xc_hyb_type(&func)) {
>+     case(XC_HYB_SEMILOCAL):
>+     case(XC_HYB_HYBRID):
>+@@ -514,7 +514,7 @@ bool is_range_separated(int func_id, bool check) {
>+       oss << "Functional "<<func_id<<" not found!";
>+       throw std::runtime_error(oss.str());
>+     }
>+-#if XC_MAJOR_VERSION >= 6
>++#if XC_MAJOR_VERSION > 6
>+     ans=(xc_hyb_type(&func) == XC_HYB_CAM);
>+ #else
>+     // Get flag
>+@@ -571,7 +571,7 @@ void range_separation(int func_id, double & omega, dou
>+       xc_func_set_ext_params(&func, pars.memptr());
>+     }
>+ 
>+-#if XC_MAJOR_VERSION >= 6
>++#if XC_MAJOR_VERSION > 6
>+     switch(xc_hyb_type(&func)) {
>+     case(XC_HYB_HYBRID):
>+     case(XC_HYB_CAM):
>-- 
>2.38.0
>

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Attachments on bug 267358: 237646