quemb.molbe.lo.get_pao

quemb.molbe.lo.get_pao(Ciao, S, S12)

Parameters:

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

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

• S12 (ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]) – valence orbitals projected into ao basis

Returns:

Cpao – (orthogonalized)

Return type:

quemb.shared.typing.Matrix