def setUp(self):
super().setUp()
try:
driver = GaussianDriver(molecule=TestDriver.MOLECULE)
except QiskitNatureError:
self.skipTest('GAUSSIAN driver does not appear to be installed')
self.qmolecule = driver.run()
def setUp(self):
super().setUp()
try:
driver = GaussianDriver([
'# rhf/sto-3g scf(conventional) geom=nocrowd', '',
'h2 molecule', '', '0 1', 'H 0.0 0.0 0.0',
'H 0.0 0.0 0.735', ''
])
except QiskitNatureError:
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 setUp(self):
super().setUp()
self.good_check = GaussianDriver._check_valid
GaussianDriver._check_valid = _check_valid
# We can now create a driver without the installed (check valid) test failing
# and create a qmolecule from the saved output matrix file. This will test the
# parsing of it into the qmolecule is correct.
g16 = GaussianDriver()
matfile = self.get_resource_path("test_driver_gaussian_from_mat.mat", "drivers/gaussiand")
try:
self.qmolecule = g16._parse_matrix_file(matfile)
except QiskitNatureError:
self.tearDown()
self.skipTest("GAUSSIAN qcmatrixio not found")
def setUp(self):
super().setUp()
try:
driver = GaussianDriver([
"# rhf/sto-3g scf(conventional) geom=nocrowd",
"",
"h2 molecule",
"",
"0 1",
"H 0.0 0.0 0.0",
"H 0.0 0.0 0.735",
"",
])
except QiskitNatureError:
self.skipTest("GAUSSIAN driver does not appear to be installed")
self.qmolecule = driver.run()
def test_oh_uhf(self):
"""oh uhf test"""
driver = GaussianDriver(config=self.g16_oh_config.format("uhf"))
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, "oh")
def setUp(self):
super().setUp()
try:
GaussianDriver(config=self.g16_lih_config.format("rhf"))
except QiskitNatureError:
self.skipTest("GAUSSIAN driver does not appear to be installed")
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')