def get_hcore(self, cell=None, kpt=None):
if cell is None: cell = self.cell
if kpt is None: kpt = self.kpt
if self.analytic_int:
logger.info(self, "Using analytic integrals")
return scfint.get_hcore(cell, kpt)
else:
return get_hcore(cell, kpt)
def get_hcore(mf, cell, kpts):
'''Get the core Hamiltonian AO matrices at sampled k-points.
Args:
kpts : (nkpts, 3) ndarray
Returns:
hcore : (nkpts, nao, nao) ndarray
'''
nao = cell.nao_nr()
nkpts = len(kpts)
hcore = np.zeros((nkpts,nao,nao), np.complex128)
for k in range(nkpts):
kpt = kpts[k,:]
if mf.analytic_int:
hcore[k,:,:] = scfint.get_hcore(cell, kpt)
else:
hcore[k,:,:] = pbchf.get_hcore(cell, kpt)
return hcore