def setUp(self):
super().setUp()
try:
driver = GaussianDriver(molecule=TestDriver.MOLECULE)
except QiskitChemistryError:
self.skipTest('GAUSSIAN driver does not appear to be installed')
self.qmolecule = driver.run()
def test_cfg_augment(self):
""" test input configuration augmentation """
cfg = '# rhf/sto-3g scf(conventional)\n\n' \
'h2 molecule\n\n0 1\nH 0.0 0.0 0.0\nH 0.0 0.0 0.735\n\n'
g16 = GaussianDriver(cfg)
aug_cfg = g16._augment_config("mymatfile.mat", cfg)
expected = '# rhf/sto-3g scf(conventional)\n' \
'# Window=Full Int=NoRaff Symm=(NoInt,None)' \
' output=(matrix,i4labels,mo2el) tran=full\n\n' \
'h2 molecule\n\n0 1\nH 0.0 0.0 0.0\nH 0.0 0.0 0.735' \
'\n\nmymatfile.mat\n\n'
self.assertEqual(aug_cfg, expected)
def init_driver(self):
if self.chem_driver.value == 'PySCF':
if self.hf_method == HFMethodType.RHF and self.spin % 2 == 0:
print(
f'WARNING: Restricted Hartree-Fock (RHF) cannot handle unpaired electrons!'
)
print(f'Switching to Unrestricted Hartree-Fock!')
self.chem_driver = HFMethodType.UHF
self.driver = PySCFDriver(atom=self.molecule_string,
unit=self.length_unit,
charge=self.charge,
spin=self.spin,
hf_method=self.hf_method,
basis=self.basis)
elif self.chem_driver.value == 'Gaussian':
self.driver = GaussianDriver(config=self.gaussian_config())
self.qmolecule = self.driver.run()
def test_oh_uhf(self):
""" oh uhf test """
driver = GaussianDriver(config=self.g16_oh_config.format('uhf'))
result = self._run_driver(driver)
self._assert_energy_and_dipole(result, 'oh')
def test_lih_rohf(self):
""" lih rohf test """
driver = GaussianDriver(config=self.g16_lih_config.format('rohf'))
result = self._run_driver(driver)
self._assert_energy_and_dipole(result, 'lih')
def setUp(self):
super().setUp()
try:
GaussianDriver(config=self.g16_lih_config.format('rhf'))
except QiskitChemistryError:
self.skipTest('GAUSSIAN driver does not appear to be installed')