quemb.molbe.lo.get_pao_native

quemb.molbe.lo.get_pao_native(Ciao, S, mol, iao_valence_basis)

Parameters:

• Ciao (ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]) – output of get_iao_native

• S (ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]) – ao ovlp matrix

• mol (Mole) – mol object

• iao_valence_basis (str) – basis used for valence orbitals

Returns:

Cpao – (symmetrically orthogonalized)

Return type:

quemb.shared.typing.Matrix