def test_second_q_ops_without_transformers(self):
"""Tests that the list of second quantized operators is created if no transformers
provided."""
expected_num_of_sec_quant_ops = 5
logfile = self.get_resource_path(
"CO2_freq_B3LYP_ccpVDZ.log",
"problems/second_quantization/vibrational/resources",
)
driver = GaussianForcesDriver(logfile=logfile)
watson_hamiltonian = driver.run()
num_modals = 2
truncation_order = 3
num_modes = watson_hamiltonian.num_modes
num_modals = [num_modals] * num_modes
vibrational_problem = VibrationalStructureProblem(
driver, num_modals, truncation_order)
second_quantized_ops = vibrational_problem.second_q_ops()
vibrational_op = second_quantized_ops[0]
with self.subTest(
"Check expected length of the list of second quantized operators."
):
assert len(second_quantized_ops) == expected_num_of_sec_quant_ops
with self.subTest(
"Check types in the list of second quantized operators."):
assert isinstance(vibrational_op, VibrationalOp)
def test_driver_logfile(self):
""" Test the driver works with logfile (Gaussian does not need to be installed) """
driver = GaussianForcesDriver(logfile=self.get_resource_path(
'test_driver_gaussian_log.txt', 'drivers/gaussiand'))
result = driver.run()
self._check_driver_result(result)
def test_driver_logfile(self):
"""Test the driver works with logfile (Gaussian does not need to be installed)"""
driver = GaussianForcesDriver(logfile=self.get_resource_path(
"test_driver_gaussian_log.txt",
"drivers/second_quantization/gaussiand"))
result = driver.run()
self._check_driver_result(result)
def test_driver_jcf(self):
""" Test the driver works with job control file """
try:
driver = GaussianForcesDriver([
'#p B3LYP/6-31g Freq=(Anharm) Int=Ultrafine SCF=VeryTight', '',
'CO2 geometry optimization B3LYP/6-31g', '', '0 1',
'C -0.848629 2.067624 0.160992',
'O 0.098816 2.655801 -0.159738',
'O -1.796073 1.479446 0.481721', '', ''
])
result = driver.run()
self._check_driver_result(result)
except QiskitNatureError:
self.skipTest('GAUSSIAN driver does not appear to be installed')
def test_driver_molecule(self):
""" Test the driver works with Molecule """
try:
driver = GaussianForcesDriver(molecule=Molecule(geometry=[
('C', [-0.848629, 2.067624, 0.160992]),
('O', [0.098816, 2.655801, -0.159738]),
('O', [-1.796073, 1.479446, 0.481721])
],
multiplicity=1,
charge=0),
basis='6-31g')
result = driver.run()
self._check_driver_result(result)
except QiskitNatureError:
self.skipTest('GAUSSIAN driver does not appear to be installed')
def test_create_labels(self):
"""Tests that correct labels are built."""
logfile = self.get_resource_path(
'CO2_freq_B3LYP_ccpVDZ.log',
'problems/second_quantization/vibrational/resources')
driver = GaussianForcesDriver(logfile=logfile)
watson_hamiltonian = driver.run()
num_modals = 2
truncation_order = 3
num_modes = watson_hamiltonian.num_modes
num_modals = [num_modals] * num_modes
boson_hamilt_harm_basis = HarmonicBasis(watson_hamiltonian, num_modals,
truncation_order).convert()
labels, coeffs = zip(*_create_labels(boson_hamilt_harm_basis))
self.assertSetEqual(frozenset(labels), frozenset(expected_labels))
self.assertSetEqual(frozenset(coeffs), frozenset(expected_coeffs))
def test_vibrational_op_builder(self):
"""Tests that a VibrationalOp is created correctly from a driver."""
logfile = self.get_resource_path(
'CO2_freq_B3LYP_ccpVDZ.log', 'problems/second_quantization/vibrational/resources'
)
driver = GaussianForcesDriver(logfile=logfile)
watson_hamiltonian = driver.run()
num_modals = 2
truncation_order = 3
vibrational_op = _build_vibrational_op(watson_hamiltonian, num_modals, truncation_order)
assert isinstance(vibrational_op, VibrationalOp)
labels, coeffs = zip(*vibrational_op.to_list())
self.assertSetEqual(frozenset(labels), frozenset(expected_labels))
self.assertSetEqual(frozenset(coeffs), frozenset(expected_coeffs))
def test_mapping(self):
""" Test mapping to qubit operator """
driver = GaussianForcesDriver(logfile=self.get_resource_path(
'CO2_freq_B3LYP_ccpVDZ.log',
'problems/second_quantization/vibrational/resources'))
watson_hamiltonian = driver.run()
num_modals = 2
truncation = 3
vibration_op = _build_vibrational_op(watson_hamiltonian, num_modals,
truncation)
mapper = DirectMapper()
qubit_op = mapper.map(vibration_op)
self.assertEqual(qubit_op, REFERENCE)
