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Overview

Libint: high-performance library for computing Gaussian integrals in quantum mechanics. It is available from github: https://github.com/evaleev/libint

This library is used by several computational chemistry codes installed on gadi and is build with both Intel and GNU compilers. Module will set necessary library and include paths.

How to use


To use Libnit, please run 

 $ module load libint/2.6.0

Notes

v1.1.4 is built with the following settings: --with-libint-max-am=7 --with-libderiv-max-am1=6 --with-libderiv-max-am2=5

v2.6.0 is built with the following settings: --with-max-am=7 --with-opt-am=7 --enable-shared --enable-fma --enable-eri=1 --enable-eri2=1 --enable-eri3=1 --with-eri-max-am=7,6 --with-eri2-max-am=9,8 --with-eri3-max-am=9,8 --with-opt-am=3

Authors: Yue Sun, Andrey Bliznyuk, Mohsin Ali
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