vibeqc.iao_population.analyse_iao_occupied

vibeqc.iao_population.analyse_iao_occupied(occupied_alpha, overlap, reference_overlap, cross_overlap, nuclear_charges, atom_indices, *, occupied_beta=None, reference_basis='mini')

Analyze unit-occupied, S-orthonormal MO columns in the supplied AO order.

occupied_beta=None denotes a restricted determinant: alpha and beta share the input occupied set and the IAO construction. To represent an empty beta spin, explicitly pass an (n_ao, 0) matrix. All occupied orbitals, including core orbitals, must be supplied. Invalid or ill-defined spaces raise ValueError/LinAlgError; analyse_iao() converts those failures into an unavailable result at the molecular adapter boundary.

Parameters:

• occupied_alpha (ndarray)

• overlap (ndarray)

• reference_overlap (ndarray)

• cross_overlap (ndarray)

• nuclear_charges (ndarray)

• atom_indices (ndarray)

• occupied_beta (ndarray | None)

• reference_basis (str)

Return type:

IAOAnalysis