vibeqc.iao_population.analyse_iao

vibeqc.iao_population.analyse_iao(result, basis, molecule, *, method=None, uses_ecp=False, periodic=False)

Analyze a converged molecular RHF/RKS/UHF/UKS result, without localization.

The AO density convention is verified against f C_occ C_occ^H: f=2 for restricted total densities and f=1 for each unrestricted channel. Molecular charge/multiplicity determine all-electron counts. Unsupported requests return an IAOAnalysis with no numerical populations and an explicit unavailable_reason.

Parameters:

• result (Any)

• basis (Any)

• molecule (Any)

• method (str | None)

• uses_ecp (bool)

• periodic (bool)

Return type:

IAOAnalysis