pyscfad.pbc.scf.khf.KSCF.get_ovlp

KSCF.get_ovlp(cell=None, kpts=None)

Get the overlap AO matrices at sampled k-points.

Parameters:

kpts – (nkpts, 3) ndarray

Returns:

(nkpts, nao, nao) ndarray

Return type:

ovlp_kpts