quemb.molbe.lo¶

Functions

`get_iao`(Co, S12, S1, S2, mol, iao_valence_basis)	Gets symmetrically orthogonalized IAO coefficient matrix from system MOs Derived from G.
`get_loc`(mol, C[, method, pop_method, init_guess])	Import, initialize, and call localization procedure method for C from PySCF
`get_pao`(Ciao, S1, S12, mol, iao_valence_basis)	Get (symmetrically though often canonically) orthogonalized PAOs from given (localized) IAOs Defined in detail in J.
`get_xovlp`(mol[, basis])	Gets overlap matrix between the two bases and in secondary basis.
`remove_core_mo`(Clo, Ccore, S[, thr])	Remove core molecular orbitals from localized Clo

Classes