quemb.kbe.lo_k.get_pao_k¶

quemb.kbe.lo_k.get_pao_k(Ciao, S, S12)¶

Parameters:

Ciao – output of quemb.kbe.lo_k.get_iao_k()
S – ao ovlp matrix
S12 – valence orbitals projected into ao basis

Returns:

Cpao – (orthogonalized)

Return type: