quemb.molbe.eri_sparse_DF.conversions_AO_shell

quemb.molbe.eri_sparse_DF.conversions_AO_shell(mol)

Return dictionaries that for a shell index return the corresponding AO indices and for an AO index return the corresponding shell index.

Parameters:

mol (Mole) – The molecule.

Return type:

tuple[dict[NewType(ShellIdx, integer), list[NewType(AOIdx, NewType(OrbitalIdx, integer))]], dict[NewType(AOIdx, NewType(OrbitalIdx, integer)), NewType(ShellIdx, integer)]]