pyscfad.pbc.scf.khf.KSCF.get_hcore

KSCF.get_hcore(cell=None, kpts=None, **kwargs)

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

Parameters:

kpts – (nkpts, 3) ndarray

Returns:

(nkpts, nao, nao) ndarray

Return type:

hcore