def test_t1_d1_openshell(self):
"""Test open shell t1-diagnostic by reducing back to closed shell"""
mol = gto.M()
mol.atom = 'N 0 0 0; N 0 0 1.4'
mol.basis = 'cc-pvtz'
mol.spin = 0
mol.build()
mf = scf.RHF(mol)
mf.kernel()
mycc = cc.CCSD(mf)
mycc.kernel()
true_t1d, true_d1d = mycc.get_t1_diagnostic(), mycc.get_d1_diagnostic()
uhf_mf = scf.convert_to_uhf(mf)
mycc_uhf = cc.CCSD(uhf_mf)
mycc_uhf.kernel()
t1a, t1b = mycc_uhf.t1
test_t1d, test_d1d = open_shell_t1_d1(
t1a, t1b, uhf_mf.mo_occ[0] + uhf_mf.mo_occ[1], uhf_mf.nelec[0],
uhf_mf.nelec[1])
assert np.isclose(test_t1d, true_t1d)
assert np.isclose(test_d1d, true_d1d)
assert np.sqrt(2) * test_t1d <= test_d1d
def test_init(self):
self.assertTrue(isinstance(cc.CCSD(mf), ccsd.CCSD))
self.assertTrue(isinstance(cc.CCSD(mf.density_fit()), dfccsd.RCCSD))
self.assertTrue(isinstance(cc.CCSD(mf.newton()), ccsd.CCSD))
self.assertTrue(isinstance(cc.CCSD(mf.density_fit().newton()), dfccsd.RCCSD))
self.assertTrue(isinstance(cc.CCSD(mf.newton().density_fit()), ccsd.CCSD))
self.assertTrue(not isinstance(cc.CCSD(mf.newton().density_fit()), dfccsd.RCCSD))
self.assertTrue(isinstance(cc.CCSD(mf.density_fit().newton().density_fit()), dfccsd.RCCSD))
self.assertTrue(isinstance(cc.UCCSD(mf), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.UCCSD(mf.density_fit()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.UCCSD(mf.newton()), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.UCCSD(mf.density_fit().newton()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.UCCSD(mf.newton().density_fit()), uccsd.UCCSD))
# self.assertTrue(not isinstance(cc.UCCSD(mf.newton().density_fit()), dfccsd.UCCSD))
# self.assertTrue(isinstance(cc.UCCSD(mf.density_fit().newton().density_fit()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.CCSD(scf.GHF(mol)), gccsd.GCCSD))
umf = scf.convert_to_uhf(mf, scf.UHF(mol))
self.assertTrue(isinstance(cc.CCSD(umf), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.CCSD(umf.density_fit()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.CCSD(umf.newton()), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.CCSD(umf.density_fit().newton()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.CCSD(umf.newton().density_fit()), uccsd.UCCSD))
# self.assertTrue(not isinstance(cc.CCSD(umf.newton().density_fit()), dfccsd.UCCSD))
# self.assertTrue(isinstance(cc.CCSD(umf.density_fit().newton().density_fit()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.CCSD(mf, mo_coeff=mf.mo_coeff*1j), rccsd.RCCSD))
def test_init(self):
from pyscf.cc import ccsd
from pyscf.cc import uccsd
from pyscf.cc import dfccsd
self.assertTrue(isinstance(cc.CCSD(mf), ccsd.CCSD))
self.assertTrue(isinstance(cc.CCSD(mf.density_fit()), dfccsd.RCCSD))
self.assertTrue(isinstance(cc.CCSD(mf.newton()), ccsd.CCSD))
self.assertTrue(
isinstance(cc.CCSD(mf.density_fit().newton()), dfccsd.RCCSD))
self.assertTrue(
isinstance(cc.CCSD(mf.newton().density_fit()), ccsd.CCSD))
self.assertTrue(
not isinstance(cc.CCSD(mf.newton().density_fit()), dfccsd.RCCSD))
self.assertTrue(
isinstance(cc.CCSD(mf.density_fit().newton().density_fit()),
dfccsd.RCCSD))
self.assertTrue(isinstance(cc.UCCSD(mf), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.UCCSD(mf.density_fit()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.UCCSD(mf.newton()), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.UCCSD(mf.density_fit().newton()), dfccsd.UCCSD))
self.assertTrue(
isinstance(cc.UCCSD(mf.newton().density_fit()), uccsd.UCCSD))
# self.assertTrue(not isinstance(cc.UCCSD(mf.newton().density_fit()), dfccsd.UCCSD))
# self.assertTrue(isinstance(cc.UCCSD(mf.density_fit().newton().density_fit()), dfccsd.UCCSD))
umf = scf.convert_to_uhf(mf, scf.UHF(mol))
self.assertTrue(isinstance(cc.CCSD(umf), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.CCSD(umf.density_fit()), dfccsd.UCCSD))
self.assertTrue(isinstance(cc.CCSD(umf.newton()), uccsd.UCCSD))
# self.assertTrue(isinstance(cc.CCSD(umf.density_fit().newton()), dfccsd.UCCSD))
self.assertTrue(
isinstance(cc.CCSD(umf.newton().density_fit()), uccsd.UCCSD))
def test_t1_d1_oxygen(self):
"""Test open shell t1-diagnostic on O2 molecule
Compare with output from Psi4
* Input:
molecule oxygen {
0 3
O 0.0 0.0 0.0
O 0.0 0.0 1.1
no_reorient
symmetry c1
}
set {
reference rohf
basis cc-pvtz
}
energy('CCSD')
* Output
@ROHF Final Energy: -149.65170765644311
Solving CC Amplitude Equations
------------------------------
Iter Energy RMS T1Diag D1Diag New D1Diag
---- ---------- --------- ---------- ---------- ----------
...
10 -0.464506 1.907e-07 0.004390 0.009077 0.009077
11 -0.464506 5.104e-08 0.004390 0.009077 0.009077
Iterations converged.
"""
mol = gto.M()
mol.atom = 'O 0 0 0; O 0 0 1.1'
mol.basis = 'cc-pvtz'
mol.spin = 2
mol.build()
mf = scf.ROHF(mol)
mf.kernel()
uhf_mf = scf.convert_to_uhf(mf)
mycc_uhf = cc.CCSD(mf)
mycc_uhf.kernel()
t1a, t1b = mycc_uhf.t1
test_t1d, test_d1d = open_shell_t1_d1(
t1a, t1b, uhf_mf.mo_occ[0] + uhf_mf.mo_occ[1], uhf_mf.nelec[0],
uhf_mf.nelec[1])
assert np.isclose(mf.e_tot, -149.651708, atol=1e-6)
assert np.isclose(mycc_uhf.e_corr, -0.464507, atol=1e-6)
assert np.isclose(test_t1d, 0.004390, atol=1e-4)
assert np.isclose(test_d1d, 0.009077, atol=1e-4)
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_t1_d1_bound(self):
"""sqrt(2) * t1 <= d1"""
mol = gto.M()
mol.atom = 'O 0 0 0; O 0 0 1.4'
mol.basis = 'cc-pvtz'
mol.spin = 2
mol.build()
mf = scf.ROHF(mol)
mf.kernel()
mycc = cc.CCSD(mf)
mycc.kernel()
uhf_mf = scf.convert_to_uhf(mf)
mycc_uhf = cc.CCSD(uhf_mf)
mycc_uhf.kernel()
t1a, t1b = mycc_uhf.t1
test_t1d, test_d1d = open_shell_t1_d1(
t1a, t1b, uhf_mf.mo_occ[0] + uhf_mf.mo_occ[1], uhf_mf.nelec[0],
uhf_mf.nelec[1])
assert np.sqrt(2) * test_t1d <= test_d1d
gobj.so_eff_charge = True gobj.kernel() # # Attribute gauge_orig controls whether to use GIAO. GIAO is used by default. # gobj.gauge_orig = mol.atom_coord(1) # on N atom gobj.dia_soc2e = False gobj.para_soc2e = True gobj.so_eff_charge = False gobj.kernel() # # In pure DFT (LDA, GGA), CPSCF has no effects. Setting cphf=False can switch # off CPSCF. # mf = dft.UKS(mol).set(xc='bp86').run() gobj = gtensor.uks.GTensor(mf).set(verbose=4) gobj.cphf = False gobj.gauge_orig = (0, 0, 0) gobj.kernel() # # Only UHF and UKS are supported in g-tensor module. ROHF and ROKS need to be # transfered to UHF or UKS before calling g-tensor methods. # mf = scf.RKS(mol).run() mf = scf.convert_to_uhf(mf) gobj = gtensor.uhf.GTensor(mf).set(verbose=4) print(gobj.kernel())