Libint¶
Libint library is used to evaluate the traditional (electron repulsion) and certain novel two-body matrix elements (integrals) over Cartesian Gaussian functions used in modern atomic and molecular theory.
https://github.com/evaleev/libint
Available modules¶
The overview below shows which Libint installations are available per target architecture in EESSI, ordered based on software version (new to old).
To start using Libint, load one of these modules using a module load command like:
(This data was automatically generated on Thu, 31 Jul 2025 at 12:55:01 UTC)
| aarch64/generic | aarch64/neoverse_n1 | aarch64/neoverse_v1 | aarch64/nvidia/grace | x86_64/generic | x86_64/amd/zen2 | x86_64/amd/zen3 | x86_64/amd/zen4 | x86_64/intel/cascadelake | x86_64/intel/haswell | x86_64/intel/icelake | x86_64/intel/sapphirerapids | x86_64/intel/skylake_avx512 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Libint/2.7.2-GCC-12.3.0-lmax-6-cp2k | x | x | x | x | x | x | x | x | x | x | x | x | x |