def test_hcore(self):
h1ref = pbchf.get_hcore(cell)
h1 = pbchf.RHF(cell).get_hcore()
self.assertAlmostEqual(abs(h1-h1ref).max(), 0, 9)
self.assertAlmostEqual(lib.finger(h1), 0.14116483012673137, 9)
cell1 = cell.copy()
cell1.ecp = {'He': (2, ((-1, (((7.2, .3),),)),))}
cell1.build(0, 0)
kpt = numpy.ones(3) * .5
h1ref = pbchf.get_hcore(cell1, kpt)
h1 = pbchf.RHF(cell1).get_hcore(kpt=kpt)
self.assertAlmostEqual(abs(h1-h1ref).max(), 0, 9)
self.assertAlmostEqual(lib.finger(h1), -2.708431894877279-0.395390980665125j, 9)
h1 = pscf.KRHF(cell1).get_hcore(kpts=[kpt])
self.assertEqual(h1.ndim, 3)
self.assertAlmostEqual(abs(h1[0]-h1ref).max(), 0, 9)
def test_hcore(self):
h1ref = pbchf.get_hcore(cell)
h1 = pbchf.RHF(cell).get_hcore()
self.assertAlmostEqual(abs(h1-h1ref).max(), 0, 9)
self.assertAlmostEqual(lib.finger(h1), 0.14116483012673137, 9)
cell1 = cell.copy()
cell1.ecp = {'He': (2, ((-1, (((7.2, .3),),)),))}
cell1.build(0, 0)
kpt = numpy.ones(3) * .5
h1ref = pbchf.get_hcore(cell1, kpt)
h1 = pbchf.RHF(cell1).get_hcore(kpt=kpt)
self.assertAlmostEqual(abs(h1-h1ref).max(), 0, 9)
self.assertAlmostEqual(lib.finger(h1), -2.708431894877279-0.395390980665125j, 9)
h1 = pscf.KRHF(cell1).get_hcore(kpts=[kpt])
self.assertEqual(h1.ndim, 3)
self.assertAlmostEqual(abs(h1[0]-h1ref).max(), 0, 9)
def get_hcore(mf, cell=None, kpts=None):
'''Get the core Hamiltonian AO matrices at sampled k-points.
Args:
kpts : (nkpts, 3) ndarray
Returns:
hcore : (nkpts, nao, nao) ndarray
'''
if cell is None: cell = mf.cell
if kpts is None: kpts = mf.kpts
return lib.asarray([pbchf.get_hcore(cell, k) for k in kpts])
def get_hcore(mf, cell=None, kpts=None):
'''Get the core Hamiltonian AO matrices at sampled k-points.
Args:
kpts : (nkpts, 3) ndarray
Returns:
hcore : (nkpts, nao, nao) ndarray
'''
if cell is None: cell = mf.cell
if kpts is None: kpts = mf.kpts
return lib.asarray([pbchf.get_hcore(cell, k) for k in kpts])
def get_bands(self, kpt_band, cell=None, dm_kpts=None, kpts=None):
'''Get energy bands at a given (arbitrary) 'band' k-point.
Returns:
mo_energy : (nao,) ndarray
Bands energies E_n(k)
mo_coeff : (nao, nao) ndarray
Band orbitals psi_n(k)
'''
if cell is None: cell = self.cell
if dm_kpts is None: dm_kpts = self.make_rdm1()
if kpts is None: kpts = self.kpts
fock = pbchf.get_hcore(cell, kpt_band) \
+ self.get_veff(kpts=kpts, kpt_band=kpt_band)
s1e = pbchf.get_ovlp(cell, kpt_band)
mo_energy, mo_coeff = pyscf.scf.hf.eig(fock, s1e)
return mo_energy, mo_coeff
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
def test_hcore(self):
h1ref = pbchf.get_hcore(cell)
h1 = pbchf.RHF(cell).get_hcore()
self.assertAlmostEqual(abs(h1 - h1ref).max(), 0, 9)
