def test_ghf_stability(self):
mf1 = scf.convert_to_ghf(mf)
mo = mf1.stability()
s = mf1.det_ovlp(mo, mf1.mo_coeff, mf1.mo_occ, mf1.mo_occ,
mf1.get_ovlp())[0]
self.assertAlmostEqual(s, 1., 9)
self.assertAlmostEqual(abs(mf1.mo_coeff - mo).max(), 0, 9)
def test_ghf_stability(self):
mf1 = scf.convert_to_ghf(mf)
mo = mf1.stability()
s = mf1.det_ovlp(mo, mf1.mo_coeff, mf1.mo_occ, mf1.mo_occ,
mf1.get_ovlp())[0]
self.assertAlmostEqual(s, 1., 9)
self.assertAlmostEqual(abs(mf1.mo_coeff-mo).max(), 0, 9)
def test_trans_rdm_with_frozen(self):
mol = gto.M(atom='''
O 0. 0. .0
H 0. -0.757 0.587
H 0. 0.757 0.587''',
basis='sto3g')
mf = scf.convert_to_ghf(scf.RHF(mol).run())
orbspin = mf.mo_coeff.orbspin
idxa = numpy.where(orbspin == 0)[0]
idxb = numpy.where(orbspin == 1)[0]
nmo_1c = mf.mo_coeff.shape[1] // 2
def check_frozen(frozen):
myci = ci.GCISD(mf)
myci.frozen = frozen
myci.nroots = 3
myci.kernel()
nocc = myci.nocc
nmo = myci.nmo
nfroz = len(frozen)
try:
ket_id = 1
fciket = gcisd.to_fcivec(myci.ci[ket_id], mol.nelectron,
orbspin, myci.frozen)
except RuntimeError:
ket_id = 2
fciket = gcisd.to_fcivec(myci.ci[ket_id], mol.nelectron,
orbspin, myci.frozen)
# spin-forbidden transition
cidm1 = myci.trans_rdm1(myci.ci[0], myci.ci[1], nmo, nocc)
self.assertAlmostEqual(
abs(cidm1[idxa[:, None], idxa]).max(), 0, 7)
self.assertAlmostEqual(
abs(cidm1[idxb[:, None], idxb]).max(), 0, 7)
cibra = (myci.ci[0] + myci.ci[ket_id]) * numpy.sqrt(.5)
fcibra = gcisd.to_fcivec(cibra, mol.nelectron, orbspin,
myci.frozen)
fcidm1 = fci.direct_spin1.trans_rdm1s(fcibra, fciket, nmo_1c,
mol.nelectron)
cidm1 = myci.trans_rdm1(cibra, myci.ci[ket_id], nmo, nocc)
self.assertAlmostEqual(
abs(fcidm1[0] - cidm1[idxa[:, None], idxa]).max(), 0, 12)
self.assertAlmostEqual(
abs(fcidm1[1] - cidm1[idxb[:, None], idxb]).max(), 0, 12)
check_frozen([10])
check_frozen([10, 3])
def test_uhf_stability(self):
mf1 = scf.convert_to_uhf(mf)
mo_i, mo_e = mf1.stability(internal=True, external=True)
s = mf1.det_ovlp(mo_i, mf1.mo_coeff, mf1.mo_occ, mf1.mo_occ,
mf1.get_ovlp())[0]
self.assertAlmostEqual(s, 1, 9)
self.assertAlmostEqual(abs(mf1.mo_coeff[0] - mo_i[0]).max(), 0, 9)
self.assertAlmostEqual(abs(mf1.mo_coeff[1] - mo_i[1]).max(), 0, 9)
self.assertEqual(mo_e.shape, (56, 56))
mf1 = scf.convert_to_ghf(mf).newton()
s = mf1.det_ovlp(mo_e, mf1.mo_coeff, mf1.mo_occ, mf1.mo_occ,
mf1.get_ovlp())[0]
self.assertAlmostEqual(s, 0.57993272190912937, 6)
mf1.kernel(mo_coeff=mo_e, mo_occ=mf1.mo_occ)
self.assertAlmostEqual(mf1.e_tot, -149.6097443357186, 8)
def test_uhf_stability(self):
mf1 = scf.convert_to_uhf(mf)
mo_i, mo_e = mf1.stability(internal=True, external=True)
s = mf1.det_ovlp(mo_i, mf1.mo_coeff, mf1.mo_occ, mf1.mo_occ,
mf1.get_ovlp())[0]
self.assertAlmostEqual(s, 1, 9)
self.assertAlmostEqual(abs(mf1.mo_coeff[0]-mo_i[0]).max(), 0, 9)
self.assertAlmostEqual(abs(mf1.mo_coeff[1]-mo_i[1]).max(), 0, 9)
self.assertEqual(mo_e.shape, (56,56))
mf1 = scf.convert_to_ghf(mf).newton()
s = mf1.det_ovlp(mo_e, mf1.mo_coeff, mf1.mo_occ, mf1.mo_occ,
mf1.get_ovlp())[0]
self.assertAlmostEqual(s, 0.57993272190912937, 6)
mf1.kernel(mo_coeff=mo_e, mo_occ=mf1.mo_occ)
self.assertAlmostEqual(mf1.e_tot, -149.6097443357186, 8)
def test_trans_rdm_with_frozen(self):
mol = gto.M(atom='''
O 0. 0. .0
H 0. -0.757 0.587
H 0. 0.757 0.587''', basis='sto3g')
mf = scf.convert_to_ghf(scf.RHF(mol).run())
orbspin = mf.mo_coeff.orbspin
idxa = numpy.where(orbspin == 0)[0]
idxb = numpy.where(orbspin == 1)[0]
nmo_1c = mf.mo_coeff.shape[1]//2
def check_frozen(frozen):
myci = ci.GCISD(mf)
myci.frozen = frozen
myci.nroots = 3
myci.kernel()
nocc = myci.nocc
nmo = myci.nmo
nfroz = len(frozen)
try:
ket_id = 1
fciket = gcisd.to_fcivec(myci.ci[ket_id], mol.nelectron, orbspin, myci.frozen)
except RuntimeError:
ket_id = 2
fciket = gcisd.to_fcivec(myci.ci[ket_id], mol.nelectron, orbspin, myci.frozen)
# spin-forbidden transition
cidm1 = myci.trans_rdm1(myci.ci[0], myci.ci[1], nmo, nocc)
self.assertAlmostEqual(abs(cidm1[idxa[:,None],idxa]).max(), 0, 7)
self.assertAlmostEqual(abs(cidm1[idxb[:,None],idxb]).max(), 0, 7)
cibra = (myci.ci[0] + myci.ci[ket_id]) * numpy.sqrt(.5)
fcibra = gcisd.to_fcivec(cibra, mol.nelectron, orbspin, myci.frozen)
fcidm1 = fci.direct_spin1.trans_rdm1s(fcibra, fciket, nmo_1c, mol.nelectron)
cidm1 = myci.trans_rdm1(cibra, myci.ci[ket_id], nmo, nocc)
self.assertAlmostEqual(abs(fcidm1[0]-cidm1[idxa[:,None],idxa]).max(), 0, 12)
self.assertAlmostEqual(abs(fcidm1[1]-cidm1[idxb[:,None],idxb]).max(), 0, 12)
check_frozen([10])
check_frozen([10,3])
