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Reduce maximum angular momentum of derivative ERIs. Enabled g12 and g12dkh integrals.

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Susi Lehtola 2013-05-21 12:12:02 +03:00
commit a6a504cf67
3 changed files with 20 additions and 10 deletions
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13
generate-sources.sh
View file

@ -63,11 +63,14 @@ if [ ! -f libint-${ver}-stable.tgz ]; then
export OPTFLAGS=`rpm --eval %{optflags}`
../configure --enable-shared --disable-static \
--enable-eri=2 --enable-eri3=2 --enable-eri2=2 \
--with-max-am=4 --with-opt-am=2 --with-eri-max-am=7 \
--with-eri-opt-am=3 --with-eri3-max-am=7 --with-eri2-max-am=7 \
--disable-unrolling --enable-generic-code --enable-contracted-ints \
--with-cxxdepend=${CXX} --with-cxx-optflags="${OPTFLAGS}" | tee configure.log
--enable-eri=2 --enable-eri3=2 --enable-eri2=2 \
--with-eri-max-am=7,5,4 --with-eri-opt-am=3 \
--with-eri3-max-am=7 --with-eri2-max-am=7 \
--with-g12-max-am=5 --with-g12-opt-am=3 \
--with-g12dkh-max-am=5 --with-g12dkh-opt-am=3 \
--disable-unrolling --enable-generic-code --enable-contracted-ints \
--with-cxx-optflags="$OPTFLAGS" \
| tee configure.log
# Generate the library sources
echo "Running make export, follow progress in export.log"

13
libint2.spec
View file

@ -21,7 +21,7 @@
Name: libint2
Version: 2.0.3
Release: 1.%{hgrel}hg%{?dist}
Release: 2.%{hgrel}hg%{?dist}
Summary: A library for efficient evaluation of electron repulsion integrals
Group: System Environment/Libraries
License: GPLv2+
@ -107,8 +107,10 @@ ln -s ../configure .
%configure \
%if %bootstrap
--enable-eri=2 --enable-eri3=2 --enable-eri2=2 \
--with-max-am=4 --with-opt-am=2 --with-eri-max-am=7 \
--with-eri-opt-am=3 --with-eri3-max-am=7 --with-eri2-max-am=7 \
--with-eri-max-am=7,5,4 --with-eri-opt-am=3 \
--with-eri3-max-am=7 --with-eri2-max-am=7 \
--with-g12-max-am=5 --with-g12-opt-am=3 \
--with-g12dkh-max-am=5 --with-g12dkh-opt-am=3 \
--disable-unrolling --enable-generic-code --enable-contracted-ints \
--with-cxx-optflags="-O2" --with-cxxgen-optflags="-O1" \
%endif
@ -160,6 +162,11 @@ make check CXXFLAGS="%{optflags} -O2 -std=c++11"
%{_libdir}/*.so
%changelog
* Tue May 21 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.0.3-2.641hg
- Reduce maximum angular momentum for derivative ERIs, since 2nd derivatives of
(kk|kk) takes more than 2 GB of RAM.
- Enabled g12 and g12dkh integrals.
* Thu May 16 2013 Susi Lehtola <jussilehtola@fedoraproject.org> - 2.0.3-1.641hg
- Use pregenerated tarballs only on EPEL.

4
sources
View file

@ -1,2 +1,2 @@
0b4d4dc7710d213db328c1e32158131d libint2-641hg.tar.bz2
bb3de94bbb8a381de318f1fe05a52246 libint-2.0.3-641hg.tgz
ece9e45591a88e8b955fd6ab4ef54c18 libint2-641hg.tar.bz2
85df1071fb3e3c1c102b8c88e7427455 libint-2.0.3-641hg.tgz