I think it makes more sense to move all of the AO-basis integrals from Orbitals to Integrals and rename these classes to MOIntegrals and AOIntegrals, respectively. Most codes will require one or the other but not both, so I think this is better aligned with the expected usage. The new get_ao_1e_mean_field function can simply take mo_coefficients and mo_slices as arguments.
I think it makes more sense to move all of the AO-basis integrals from
Orbitals
toIntegrals
and rename these classes toMOIntegrals
andAOIntegrals
, respectively. Most codes will require one or the other but not both, so I think this is better aligned with the expected usage. The newget_ao_1e_mean_field
function can simply takemo_coefficients
andmo_slices
as arguments.