libint

Description

Libint is a high-performance library for computing Gaussian integrals in quantum mechanics.

User instructions

The most recent version can be loaded with

$ module libint/2.3.1

Documentation is available at the libint website, and also at their sourceforge page.

Source

https://github.com/evaleev/libint

License

GNU General Public License (v2 or later).

Admin notes

The compilation was done as:

ml intel
./autogen.sh
mkdir ../build-2.3.1-intel2017; cd ../build-2.3.1-intel2017
../libint-2.3.1/configure --enable-shared --prefix=/common/debian/9.1/Compiler/intel/2017.4/libint/libint-2.3.1 --enable-1body=1 --enable-eri=1 --enable-eri3=1 --enable-eri2=1 --enable-contracted-ints --with-max-am=7 --with-opt-am=2 --with-cxxgen-optflags='-O3' CXX=icpc CC=icc
make
make install

Note - the various other things that are enabled are needed for molgw compilation. When enabled the libint compilation will take several days in serial and lead to a folder close to 7G in size. Possibly reducing the optimization level to O2 could cut the compile time somewhat.