quemb.kbe.lo_k.get_pao_native_k

quemb.kbe.lo_k.get_pao_native_k(Ciao, S, mol, iao_valence_basis, ortho=True)

Parameters:

• Ciao – output of get_iao_native

• S – ao ovlp matrix

• mol – mol object

• iao_valence_basis – basis used for valence orbitals

Returns:

Cpao – (symmetrically orthogonalized)

Return type:

ndarray