A crate to compute the integrals necessary for quantum chemistry calculations, written in pure rust. I would like to call it "blazingly fast", but I don't think that's accurate. Maybe some day
use molint::basis::BasisSet;
use molint::system::MolecularSystem;
// uses the json format basissetexchange.org uses for basis sets
let basis_set = BasisSet::open("path/to/basis_set.json").unwrap();
// H2, for example:
// [
// {
// "element": "1",
// "position": [0.0, 0.0, 0.0]
// },
// {
// "element": "1",
// "position": [0.0, 0.0, 1.4]
// }
// ]
let system = MolecularSystem::open("path/to/molecule.json", &basis_set).unwrap();
let overlap = molint::overlap(&system);
let kinetic = molint::kinetic(&system);
let nuclear = molint::nuclear(&system);
let eris = molint::eri(&system);