diff --git a/generate-sources.sh b/generate-sources.sh index 7473f65..331866f 100644 --- a/generate-sources.sh +++ b/generate-sources.sh @@ -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" diff --git a/libint2.spec b/libint2.spec index 1f204ee..414e5ea 100644 --- a/libint2.spec +++ b/libint2.spec @@ -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 - 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 - 2.0.3-1.641hg - Use pregenerated tarballs only on EPEL. diff --git a/sources b/sources index e8dce0f..5715ad8 100644 --- a/sources +++ b/sources @@ -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