def setUp(self) -> None:
"""Setup expected object."""
super().setUp()
driver = GaussianForcesDriver(logfile=self.get_resource_path(
"test_driver_gaussian_log_C01.txt",
"drivers/second_quantization/gaussiand"))
self.expected = driver.run()
self.expected.basis = HarmonicBasis([3])
def second_q_ops(self) -> ListOrDictType[SecondQuantizedOp]:
"""Returns the second quantized operators created based on the driver and transformations.
If the arguments are returned as a `list`, the operators are in the following order: the
Vibrational Hamiltonian operator, occupied modal operators for each mode.
The actual return-type is determined by `qiskit_nature.settings.dict_aux_operators`.
Returns:
A `list` or `dict` of `SecondQuantizedOp` objects.
"""
driver_result = self.driver.run()
if self._legacy_driver:
self._molecule_data = cast(WatsonHamiltonian, driver_result)
self._grouped_property = VibrationalStructureDriverResult.from_legacy_driver_result(
self._molecule_data
)
if self._legacy_transform:
self._molecule_data_transformed = self._transform(self._molecule_data)
self._grouped_property_transformed = (
VibrationalStructureDriverResult.from_legacy_driver_result(
self._molecule_data_transformed
)
)
else:
self._grouped_property_transformed = self._transform(self._grouped_property)
else:
self._grouped_property = driver_result
self._grouped_property_transformed = self._transform(self._grouped_property)
self._grouped_property_transformed = cast(
VibrationalStructureDriverResult, self._grouped_property_transformed
)
num_modes = self._grouped_property_transformed.num_modes
if isinstance(self.num_modals, int):
num_modals = [self.num_modals] * num_modes
else:
num_modals = self.num_modals
# TODO: expose this as an argument in __init__
basis = HarmonicBasis(num_modals)
self._grouped_property_transformed.basis = basis
second_quantized_ops = self._grouped_property_transformed.second_q_ops()
return second_quantized_ops
def test_larger_tutorial_qubit_op(self):
"""Test the 3-modal qubit operator generated in the vibrational structure tutorial."""
num_modes = self.driver_result.num_modes
num_modals = [3] * num_modes
vibration_energy = self.driver_result.get_property("VibrationalEnergy")
vibration_energy.basis = HarmonicBasis(num_modals)
vibration_op = vibration_energy.second_q_ops()[0]
mapper = DirectMapper()
qubit_op = mapper.map(vibration_op)
self.assertEqual(qubit_op, _num_modals_3_q_op)
def test_mapping(self):
"""Test mapping to qubit operator"""
num_modes = self.driver_result.num_modes
num_modals = [2] * num_modes
vibration_energy = self.driver_result.get_property("VibrationalEnergy")
vibration_energy.basis = HarmonicBasis(num_modals)
vibration_op = vibration_energy.second_q_ops()[0]
mapper = DirectMapper()
qubit_op = mapper.map(vibration_op)
self.assertEqual(qubit_op, _num_modals_2_q_op)
def test_mapping(self):
"""Test mapping to qubit operator"""
with warnings.catch_warnings():
warnings.filterwarnings("ignore", category=DeprecationWarning)
driver = GaussianForcesDriver(logfile=self.get_resource_path(
"CO2_freq_B3LYP_ccpVDZ.log",
"problems/second_quantization/vibrational/resources",
))
driver_result = driver.run()
num_modes = driver_result.num_modes
num_modals = [2] * num_modes
vibration_energy = driver_result.get_property("VibrationalEnergy")
vibration_energy.basis = HarmonicBasis(num_modals)
vibration_op = vibration_energy.second_q_ops()[0]
mapper = DirectMapper()
qubit_op = mapper.map(vibration_op)
self.assertEqual(qubit_op, REFERENCE)
