pyscfad.pbc.scf.khf.KSCF.get_ovlp#

KSCF.get_ovlp(cell=None, kpts=None)[source]#

Get the overlap AO matrices at sampled k-points.

Args:: kpts : (nkpts, 3) ndarray
Returns:: ovlp_kpts : (nkpts, nao, nao) ndarray