def setUp(self):
super().setUp()
algorithm_globals.random_seed = 42
driver = HDF5Driver(hdf5_input=self.get_resource_path(
'test_driver_hdf5.hdf5', 'drivers/hdf5d'))
problem = ElectronicStructureProblem(driver)
second_q_ops = problem.second_q_ops()
converter = QubitConverter(mapper=ParityMapper(),
two_qubit_reduction=True)
num_particles = (problem.molecule_data_transformed.num_alpha,
problem.molecule_data_transformed.num_beta)
self.qubit_op = converter.convert(second_q_ops[0], num_particles)
self.aux_ops = converter.convert_match(second_q_ops[1:])
self.reference_energy = -1.857275027031588
def setUp(self):
super().setUp()
algorithm_globals.random_seed = 42
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"test_driver_hdf5.hdf5", "drivers/second_quantization/hdf5d"))
problem = ElectronicStructureProblem(driver)
second_q_ops = [problem.second_q_ops()[problem.main_property_name]]
converter = QubitConverter(mapper=ParityMapper(),
two_qubit_reduction=True)
num_particles = (
problem.grouped_property_transformed.get_property(
"ParticleNumber").num_alpha,
problem.grouped_property_transformed.get_property(
"ParticleNumber").num_beta,
)
self.qubit_op = converter.convert(second_q_ops[0], num_particles)
self.aux_ops = converter.convert_match(second_q_ops[1:])
self.reference_energy = -1.857275027031588
def test_oh_uhf_parity(self):
""" oh uhf parity test """
driver = PySCFDriver(atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis='sto-3g',
hf_method=HFMethodType.UHF)
result = self._run_driver(driver,
converter=QubitConverter(ParityMapper()))
self._assert_energy_and_dipole(result, 'oh')
def test_lih_rhf_parity(self):
""" lih rhf parity test """
driver = PySCFDriver(atom=self.lih,
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto-3g',
hf_method=HFMethodType.RHF)
result = self._run_driver(driver,
converter=QubitConverter(ParityMapper()),
transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, 'lih')
def test_oh_rohf_bk(self):
""" oh rohf bk test """
driver = PySCFDriver(atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis='sto-3g',
hf_method=HFMethodType.ROHF)
result = self._run_driver(driver,
converter=QubitConverter(
BravyiKitaevMapper()))
self._assert_energy_and_dipole(result, 'oh')
def test_oh_rohf_parity_2q(self):
""" oh rohf parity 2q test """
driver = PySCFDriver(atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis='sto-3g',
hf_method=HFMethodType.ROHF)
result = self._run_driver(
driver,
converter=QubitConverter(ParityMapper(), two_qubit_reduction=True))
self._assert_energy_and_dipole(result, 'oh')
def test_oh_rohf_parity(self):
"""oh rohf parity test"""
driver = PySCFDriver(
atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis="sto-3g",
method=MethodType.ROHF,
)
result = self._run_driver(driver,
converter=QubitConverter(ParityMapper()))
self._assert_energy_and_dipole(result, "oh")
def test_oh_uhf_bk(self):
"""oh uhf bk test"""
driver = PySCFDriver(
atom=self.o_h,
unit=UnitsType.ANGSTROM,
charge=0,
spin=1,
basis="sto-3g",
method=MethodType.UHF,
)
result = self._run_driver(driver,
converter=QubitConverter(
BravyiKitaevMapper()))
self._assert_energy_and_dipole(result, "oh")
def test_lih_rhf_parity_2q(self):
"""lih rhf parity 2q test"""
driver = PySCFDriver(
atom=self.lih,
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis="sto-3g",
method=MethodType.RHF,
)
result = self._run_driver(
driver,
converter=QubitConverter(ParityMapper(), two_qubit_reduction=True),
transformers=[FreezeCoreTransformer()],
)
self._assert_energy_and_dipole(result, "lih")
def test_lih_rhf_bk(self):
"""lih rhf bk test"""
driver = PySCFDriver(
atom=self.lih,
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis="sto-3g",
method=MethodType.RHF,
)
result = self._run_driver(
driver,
converter=QubitConverter(BravyiKitaevMapper()),
transformers=[FreezeCoreTransformer()],
)
self._assert_energy_and_dipole(result, "lih")
