def test_field_gradients(self):
mol = gto.M(
atom=
'H1 0.5 -0.6 0.4; H2 -0.5, 0.4, -0.3; H -0.4 -0.3 0.5; H 0.3 0.5 -0.6',
unit='B',
basis={
'H': [[0, [2., 1]]],
'H1': [[1, [.5, 1]]],
'H2': [[1, [1, 1]]]
})
grids = dft.gen_grid.Grids(mol)
grids.build()
ao = mol.eval_gto('GTOval', grids.coords)
r0 = mol.atom_coord(0)
dr = grids.coords - r0
dd = numpy.linalg.norm(dr, axis=1)
rr = 3 * numpy.einsum('ix,iy->ixy', dr, dr)
for i in range(3):
rr[:, i, i] -= dd**2
h1ref = lib.einsum('i,ixy,ip,iq->xypq', grids.weights / dd**5, rr, ao,
ao)
h1ao = rhf_ssc._get_integrals_fcsd(mol, 0)
h1ao[numpy.diag_indices(3)] += rhf_ssc._get_integrals_fc(mol, 0)
self.assertAlmostEqual(abs(h1ref - h1ao).max(), 0, 5)
def test_field_gradients(self):
mol = gto.M(atom='H1 0.5 -0.6 0.4; H2 -0.5, 0.4, -0.3; H -0.4 -0.3 0.5; H 0.3 0.5 -0.6',
unit='B',
basis={'H': [[0,[2., 1]]], 'H1':[[1,[.5, 1]]], 'H2':[[1,[1,1]]]})
grids = dft.gen_grid.Grids(mol)
grids.build()
ao = mol.eval_gto('GTOval', grids.coords)
r0 = mol.atom_coord(0)
dr = grids.coords - r0
dd = numpy.linalg.norm(dr, axis=1)
rr = 3 * numpy.einsum('ix,iy->ixy', dr, dr)
for i in range(3):
rr[:,i,i] -= dd**2
h1ref = lib.einsum('i,ixy,ip,iq->xypq', grids.weights/dd**5, rr, ao, ao)
h1ao = rhf_ssc._get_integrals_fcsd(mol, 0)
h1ao[numpy.diag_indices(3)] += rhf_ssc._get_integrals_fc(mol, 0)
self.assertAlmostEqual(abs(h1ref - h1ao).max(), 0, 5)
def make_h1_fcsd(mol, mo_coeff, mo_occ, atmlst):
'''FC + SD'''
orboa = mo_coeff[0][:,mo_occ[0]> 0]
orbva = mo_coeff[0][:,mo_occ[0]==0]
orbob = mo_coeff[1][:,mo_occ[1]> 0]
orbvb = mo_coeff[1][:,mo_occ[1]==0]
h1aa = []
h1ab = []
h1ba = []
h1bb = []
for ia in atmlst:
h1ao = rhf_ssc._get_integrals_fcsd(mol, ia)
# *.5 due to s = 1/2 * pauli-matrix
h1aa.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbva.conj(), orboa) * .5)
h1ab.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbva.conj(), orbob) * .5)
h1ba.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbvb.conj(), orboa) * .5)
h1bb.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbvb.conj(), orbob) *-.5)
return (lib.asarray(h1aa), lib.asarray(h1ab),
lib.asarray(h1ba), lib.asarray(h1bb))
def make_h1_fcsd(mol, mo_coeff, mo_occ, atmlst):
'''FC + SD'''
orboa = mo_coeff[0][:,mo_occ[0]> 0]
orbva = mo_coeff[0][:,mo_occ[0]==0]
orbob = mo_coeff[1][:,mo_occ[1]> 0]
orbvb = mo_coeff[1][:,mo_occ[1]==0]
nao = mo_coeff[0].shape[0]
h1aa = []
h1ab = []
h1ba = []
h1bb = []
for ia in atmlst:
h1ao = rhf_ssc._get_integrals_fcsd(mol, ia)
# *.5 due to s = 1/2 * pauli-matrix
h1aa.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbva.conj(), orboa) * .5)
h1ab.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbva.conj(), orbob) * .5)
h1ba.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbvb.conj(), orboa) * .5)
h1bb.append(lib.einsum('xypq,pi,qj->xyij', h1ao, orbvb.conj(), orbob) *-.5)
return (lib.asarray(h1aa), lib.asarray(h1ab),
lib.asarray(h1ba), lib.asarray(h1bb))
