[libxc] Fix bug with some mgga correlation functionals.

[Susi Lehtola]

commit c7aba58e714c897536a5704684e0453ba50749b0
Author: Susi Lehtola <jussilehtola at fedoraproject.org>
Date:   Mon Feb 17 15:30:28 2014 +0200

    Fix bug with some mgga correlation functionals.

 libxc-2.0.2-mgga_c.patch |   22 ++++++++++++++++++++++
 libxc.spec               |   10 ++++++++--
 2 files changed, 30 insertions(+), 2 deletions(-)
---
diff --git a/libxc-2.0.2-mgga_c.patch b/libxc-2.0.2-mgga_c.patch
new file mode 100644
index 0000000..6f0af40
--- /dev/null
+++ b/libxc-2.0.2-mgga_c.patch
@@ -0,0 +1,22 @@
+diff -up libxc-2.0.2/src/work_mgga_c.c.orig libxc-2.0.2/src/work_mgga_c.c
+--- libxc-2.0.2/src/work_mgga_c.c.orig	2013-07-10 09:53:52.000000000 +0300
++++ libxc-2.0.2/src/work_mgga_c.c	2014-02-17 15:21:02.084447501 +0200
+@@ -16,6 +16,8 @@
+  Foundation, Inc., 51 Franklin St, Fifth Floor, Boston, MA  02110-1301  USA
+ */
+ 
++#include <string.h>
++
+ 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,
+@@ -27,6 +29,9 @@ work_mgga_c(const XC(func_type) *p, int
+   FLOAT min_grad2 = p->info->min_grad*p->info->min_grad;
+   int ip;
+ 
++  /* Initialize memory */
++  memset(&r,0,sizeof(r));
++
+   r.order = -1;
+   if(zk     != NULL) r.order = 0;
+   if(vrho   != NULL) r.order = 1;
diff --git a/libxc.spec b/libxc.spec
index 781ab01..5b9951d 100644
--- a/libxc.spec
+++ b/libxc.spec
@@ -5,11 +5,13 @@
 Name:		libxc
 Summary:	Library of exchange and correlation functionals to be used in DFT codes
 Version:	2.0.2
-Release:	2%{?dist}
+Release:	3%{?dist}
 License:	LGPLv3+
 Group:		Applications/Engineering
 BuildRoot:	%{_tmppath}/%{name}-%{version}-buildroot
-Source:		http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-%{version}.tar.gz
+Source0:	http://www.tddft.org/programs/octopus/down.php?file=libxc/libxc-%{version}.tar.gz
+# Fix bugs with e.g. TPSS correlation (from upstream)
+Patch0:		libxc-2.0.2-mgga_c.patch
 URL:		http://www.tddft.org/programs/octopus/wiki/index.php/Libxc
 
 BuildRequires:	gcc-gfortran
@@ -45,6 +47,7 @@ in order to compile programs against libxc.
 
 %prep
 %setup -q
+%patch0 -p1 -b .mggac
 
 %build
 # Don't insert C code during preprocessing
@@ -83,6 +86,9 @@ rm -rf %{buildroot}
 %{_libdir}/pkgconfig/libxc.pc
 
 %changelog
+* Mon Feb 17 2014 Susi Lehtola <jussilehtola at fedoraproject.org> - 2.0.2-3
+- Fix bug with some mgga correlation functionals.
+
 * Sat Aug 03 2013 Fedora Release Engineering <rel-eng at lists.fedoraproject.org> - 2.0.2-2
 - Rebuilt for https://fedoraproject.org/wiki/Fedora_20_Mass_Rebuild