quemb.molbe.lo.get_xovlp

quemb.molbe.lo.get_xovlp(mol, basis='sto-3g')

Gets overlap matrix between the two bases and in secondary basis. Used for IAOs: returns the overlap between valence (minimal) and working (large) bases and overlap in the minimal basis

Parameters:

  • mol (Mole) – mol object to get working (large) and valence (minimal) basis

  • basis (str) – the IAO valence (minimal-like) basis, Knizia recommended ‘minao’

Return type:

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

Returns:

  • S12 (numpy.ndarray) – Overlap of two basis sets

  • S22 (numpy.ndarray) – Overlap in new basis set