quemb.molbe.lo.get_iao

quemb.molbe.lo.get_iao(Co, S12, S1, S2=None)

Parameters:

• Co (ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]) – occupied coefficient matrix with core

• p – valence AO matrix in AO

• no – number of occ orbitals

• S12 (ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]) – ovlp between working basis and valence basis can be thought of as working basis in valence basis

• S1 (ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]) – ao ovlp matrix

• S2 (ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]] | None) – valence AO ovlp

Return type:

ndarray[Tuple[int, ...], dtype[TypeVar(T_dtype_co, bound= generic, covariant=True)]]