Basis

Overview

libintx.Basis is a list-like container of (Gaussian, Atom) pairs. It exposes convenience methods for AO indexing, normalization and provides properties such as nao, ncart and nspher.

Constructor

Basis(shells=[])   # shells: list[libintx.data.Gaussian], atoms: list[list/array]

Properties & Methods

• nao - total number of AOs in the basis.

• ncart - total number of Cartesian functions.

• nspher - total number of spherical functions.

• aos_by_shell() - return list of (start, end) AO index ranges for each shell.

• normalize(racah=True) - normalize shells (Racah normalization to match PySCF by default).

Examples

from libintx.tools import pyscf_to_libintx_basis
basis = pyscf_to_libintx_basis(mol).normalize()