quemb.kbe.lo.get_xovlp_k¶
- quemb.kbe.lo.get_xovlp_k(cell, kpts, basis='sto-3g')¶
Gets overlap matrix between the two bases and in secondary basis. Used for IAOs: returns the overlap between valence (minimal) and working (large) bases and overlap in the minimal basis
- Parameters:
cell – pyscf cell object, just need it for the working basis
basis – the IAO basis, Knizia recommended ‘minao’
- Returns:
S12 - Overlap of two basis sets, S22 - Overlap in new basis set
- Return type: