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.
homepage: https://github.com/evaleev/libint
Available installations¶
| Libint version | Supported CPU targets | Supported GPU targets | EESSI version | Module |
|---|---|---|---|---|
| 2.7.2 | generic: aarch64, x86_64Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/graceAMD: zen2, zen3, zen4Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake |
(none) | 2023.06 | Libint/2.7.2-GCC-12.3.0-lmax-6-cp2k |