def test_with_x2c_scanner(self):
mc1 = mcscf.UCASSCF(m, 4, 4).x2c().run()
self.assertAlmostEqual(mc1.e_tot, -75.795316854668201, 6)
mc1 = mcscf.UCASSCF(m, 4, 4).x2c().as_scanner().as_scanner()
mc1(mol)
self.assertAlmostEqual(mc1.e_tot, -75.795316865791847, 6)
def test_0core_0virtual(self):
mol = gto.M(atom='He', basis='321g')
mf = scf.UHF(mol).run()
mc1 = mcscf.UCASSCF(mf, 2, 2).run()
self.assertAlmostEqual(mc1.e_tot, -2.850576699649737, 9)
mc1 = mcscf.UCASSCF(mf, 1, 2).run()
self.assertAlmostEqual(mc1.e_tot, -2.8356798736405673, 9)
mc1 = mcscf.UCASSCF(mf, 1, 0).run()
self.assertAlmostEqual(mc1.e_tot, -2.8356798736405673, 9)
def setUpModule():
global mol, mfr, mcr, mfu, mcu, mcr_prg, mcr_prb, mfr_prg, mfr_prb, mcu_prg, mfu_prg
b = 1.4
mol = gto.Mole()
mol.build(verbose=7,
output='/dev/null',
atom=[
['N', (0.000000, 0.000000, -b / 2)],
['N', (0.000000, 0.000000, b / 2)],
],
basis={
'N': 'ccpvdz',
},
symmetry=1)
mfr = scf.RHF(mol)
mfr.scf()
mcr = mcscf.CASSCF(mfr, 4, 4)
mcr.conv_tol_grad = 1e-6
mcr.mc1step()[0]
mfu = scf.UHF(mol)
mfu.scf()
mcu = mcscf.UCASSCF(mfu, 4, 4)
mcu.conv_tol_grad = 1e-6
mcu.mc1step()[0]
mol_prg = gto.M(verbose=0,
atom=[
['N', (0.000000, 0.000000, -(b + 0.1) / 2)],
['N', (0.000000, 0.000000, (b + 0.1) / 2)],
],
basis='ccpvdz',
symmetry=1)
mfr_prg = scf.RHF(mol_prg).set(max_cycle=1).run()
mcr_prg = mcscf.CASSCF(mfr_prg, 4, 4).set(max_cycle_macro=1).run()
mfu_prg = scf.UHF(mol_prg).set(max_cycle=1).run()
mcu_prg = mcscf.UCASSCF(mfu_prg, 4, 4).set(max_cycle_macro=1).run()
mol_prb = mol.copy()
mol_prb.basis = {'N': 'aug-cc-pvdz'}
mol_prb.build()
mfr_prb = scf.RHF(mol_prb).set(max_cycle=1).run()
mcr_prb = mcscf.CASSCF(mfr_prb, 4, 4).set(max_cycle_macro=1).run()
def test_external_fcisolver(self):
fcisolver1 = fci.direct_uhf.FCISolver(mol)
class FCI_as_DMRG(fci.direct_uhf.FCISolver):
def __getattribute__(self, attr):
"""Prevent 'private' attribute access"""
if attr in ('make_rdm1s', 'spin_square', 'contract_2e',
'absorb_h1e'):
raise AttributeError
else:
return object.__getattribute__(self, attr)
def kernel(self, *args, **kwargs):
return fcisolver1.kernel(*args, **kwargs)
def approx_kernel(self, *args, **kwargs):
return fcisolver1.kernel(*args, **kwargs)
mc = mcscf.UCASSCF(m, 5, (4,2))
mc.fcisolver = FCI_as_DMRG(mol)
mc.kernel()
self.assertAlmostEqual(mc.e_tot, -75.755924721041396, 7)
['N', (0.000000, 0.000000, -b / 2)],
['N', (0.000000, 0.000000, b / 2)],
],
basis={
'N': 'ccpvdz',
},
symmetry=1)
mfr = scf.RHF(mol)
mfr.scf()
mcr = mcscf.CASSCF(mfr, 4, 4)
mcr.conv_tol_grad = 1e-6
mcr.mc1step()[0]
mfu = scf.UHF(mol)
mfu.scf()
mcu = mcscf.UCASSCF(mfu, 4, 4)
mcu.conv_tol_grad = 1e-6
mcu.mc1step()[0]
def tearDownModule():
global mol, mfr, mcr, mfu, mcu
mol.stdout.close()
del mol, mfr, mcr, mfu, mcu
class KnownValues(unittest.TestCase):
def test_spin_square(self):
ss = mcscf.addons.spin_square(mcr)[0]
self.assertAlmostEqual(ss, 0, 7)
['N', (0.000000, 0.000000, -b / 2)],
['N', (0.000000, 0.000000, b / 2)],
],
basis={
'N': 'ccpvdz',
},
symmetry=1)
mfr = scf.RHF(mol)
mfr.scf()
mcr = mcscf.CASSCF(mfr, 4, 4)
mcr.conv_tol_grad = 1e-6
mcr.mc1step()[0]
mfu = scf.UHF(mol)
mfu.scf()
mcu = mcscf.UCASSCF(mfu, 4, 4)
mcu.conv_tol_grad = 1e-6
mcu.mc1step()[0]
mol_prg = gto.M(verbose=0,
atom=[
['N', (0.000000, 0.000000, -(b + 0.1) / 2)],
['N', (0.000000, 0.000000, (b + 0.1) / 2)],
],
basis='ccpvdz',
symmetry=1)
mfr_prg = scf.RHF(mol_prg).set(max_cycle=1).run()
mcr_prg = mcscf.CASSCF(mfr_prg, 4, 4).set(max_cycle_macro=1).run()
mfu_prg = scf.UHF(mol_prg).set(max_cycle=1).run()
mcu_prg = mcscf.UCASSCF(mfu_prg, 4, 4).set(max_cycle_macro=1).run()
def test_casci_in_casscf(self):
mc1 = mcscf.UCASSCF(m, 5, (4, 2))
e_tot, e_ci, fcivec = mc1.casci(mc1.mo_coeff)
self.assertAlmostEqual(e_tot, -75.733190125187946, 9)
def test_frozen(self):
mc = mcscf.UCASSCF(m, 5, (4, 2))
mc.frozen = 2
mc.kernel()
self.assertAlmostEqual(mc.e_tot, -75.753628185779561, 7)
def test_ucasscf_high_cost(self):
mc = mcscf.UCASSCF(msym, 4, (3, 1))
emc = mc.kernel()[0]
self.assertAlmostEqual(emc, -108.80789718975041, 7)
UHF-CASSCF does impose the degeneracy between alpha and beta orbitals
'''
mol = gto.Mole()
mol.atom = [
["O", (0., 0., 0.7)],
["O", (0., 0., -0.7)],
]
mol.basis = 'cc-pvdz'
mol.spin = 2
mol.build()
mf = scf.UHF(mol)
print('E(UHF) = %.15g' % mf.kernel())
mc = mcscf.UCASSCF(mf, 4, (4, 2))
emc1 = mc.kernel()[0]
print('* Triplet with UHF-CASSCF, E(UCAS) = %.15g' % emc1)
# Generally, 2s+1 is not 3
print(' S^2 = %.6f, 2S+1 = %.6f' % mcscf.spin_square(mc))
print('\n')
mol.spin = 0
mol.build()
mf = scf.UHF(mol)
print('E(UHF) = %.15g' % mf.kernel())
mc = mcscf.UCASSCF(mf, 4, 6)
emc1 = mc.kernel()[0]
print('* Singlet with UHF-CASSCF, E(UCAS) = %.15g' % emc1)
# Generally, 2s+1 is not 1
