pyscfad.pbc.scf.khf.KSCF.get_hcore#

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

Get the core Hamiltonian AO matrices at sampled k-points.

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