quemb.kbe.lo_k.get_xovlp_k¶
- quemb.kbe.lo_k.get_xovlp_k(cell, kpts, basis='sto-3g')¶
Gets set of valence orbitals based on smaller (should be 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: