def test_freeze_core_with_remove_orbitals(self):
"""Test the `freeze_core` convenience argument in combination with `remove_orbitals`."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('BeH_sto3g.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True, remove_orbitals=[4, 5])
q_molecule_reduced = trafo.transform(q_molecule)
expected = HDF5Driver(hdf5_input=self.get_resource_path('BeH_sto3g_reduced.hdf5',
'transformers')).run()
self.assertQMolecule(q_molecule_reduced, expected, dict_key='FreezeCoreTransformer')
def test_freeze_core(self):
"""Test the `freeze_core` convenience argument."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('LiH_sto3g.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True)
q_molecule_reduced = trafo.transform(q_molecule)
expected = HDF5Driver(hdf5_input=self.get_resource_path('LiH_sto3g_reduced.hdf5',
'transformers')).run()
self.assertQMolecule(q_molecule_reduced, expected, dict_key='FreezeCoreTransformer')
def test_freeze_core(self):
"""Test the `freeze_core` convenience argument."""
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"LiH_sto3g.hdf5", "transformers/second_quantization/electronic"))
q_molecule = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True)
q_molecule_reduced = trafo.transform(q_molecule)
expected = HDF5Driver(hdf5_input=self.get_resource_path(
"LiH_sto3g_reduced.hdf5",
"transformers/second_quantization/electronic")).run()
self.assertQMolecule(q_molecule_reduced,
expected,
dict_key="FreezeCoreTransformer")
def setUp(self):
super().setUp()
self.driver = PySCFDriver(atom='H 0 0 0.735; H 0 0 0', basis='631g')
self.qubit_converter = QubitConverter(ParityMapper(), two_qubit_reduction=True)
self.electronic_structure_problem = ElectronicStructureProblem(self.driver,
[FreezeCoreTransformer()])
self.num_spin_orbitals = 8
self.num_particles = (1, 1)
# because we create the initial state and ansatzes early, we need to ensure the qubit
# converter already ran such that convert_match works as expected
_ = self.qubit_converter.convert(self.electronic_structure_problem.second_q_ops()[0],
self.num_particles)
self.reference_energy_pUCCD = -1.1434447924298028
self.reference_energy_UCCD0 = -1.1476045878481704
self.reference_energy_UCCD0full = -1.1515491334334347
# reference energy of UCCSD/VQE with tapering everywhere
self.reference_energy_UCCSD = -1.1516142309717594
# reference energy of UCCSD/VQE when no tapering on excitations is used
self.reference_energy_UCCSD_no_tap_exc = -1.1516142309717594
# excitations for succ
self.reference_singlet_double_excitations = [[0, 1, 4, 5], [0, 1, 4, 6], [0, 1, 4, 7],
[0, 2, 4, 6], [0, 2, 4, 7], [0, 3, 4, 7]]
# groups for succ_full
self.reference_singlet_groups = [[[0, 1, 4, 5]], [[0, 1, 4, 6], [0, 2, 4, 5]],
[[0, 1, 4, 7], [0, 3, 4, 5]], [[0, 2, 4, 6]],
[[0, 2, 4, 7], [0, 3, 4, 6]], [[0, 3, 4, 7]]]
def test_lih_uhf(self):
""" lih uhf test """
driver = PySCFDriver(atom=self.lih, unit=UnitsType.ANGSTROM,
charge=0, spin=0, basis='sto-3g',
hf_method=HFMethodType.UHF)
result = self._run_driver(driver, transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, 'lih')
def test_full_active_space(self, kwargs):
"""Test that transformer has no effect when all orbitals are active."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('H2_sto3g.hdf5', 'transformers'))
q_molecule = driver.run()
# The references which we compare too were produced by the `ActiveSpaceTransformer` and,
# thus, the key here needs to stay the same as in that test case.
q_molecule.energy_shift['ActiveSpaceTransformer'] = 0.0
q_molecule.x_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
q_molecule.y_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
q_molecule.z_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
trafo = FreezeCoreTransformer(**kwargs)
q_molecule_reduced = trafo.transform(q_molecule)
self.assertQMolecule(q_molecule_reduced, q_molecule, dict_key='FreezeCoreTransformer')
def test_oh_with_atoms(self):
""" OH with num_atoms test """
driver = FCIDumpDriver(self.get_resource_path(
'test_driver_fcidump_oh.fcidump', 'drivers/fcidumpd'),
atoms=['O', 'H'])
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy(result, 'oh')
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',
hf_method=HFMethodType.RHF)
result = self._run_driver(driver,
converter=QubitConverter(BravyiKitaevMapper()),
transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, 'lih')
def test_oh_with_atoms(self):
"""OH with num_atoms test"""
driver = FCIDumpDriver(
self.get_resource_path("test_driver_fcidump_oh.fcidump",
"drivers/second_quantization/fcidumpd"),
atoms=["O", "H"],
)
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy(result, "oh")
def test_lih_with_atoms(self):
"""LiH with num_atoms test"""
driver = FCIDumpDriver(
self.get_resource_path("test_driver_fcidump_lih.fcidump",
"drivers/fcidumpd"),
atoms=["Li", "H"],
)
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy(result, "lih")
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',
hf_method=HFMethodType.RHF)
result = self._run_driver(driver,
converter=QubitConverter(ParityMapper(),
two_qubit_reduction=True),
transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, 'lih')
def test_oh_freeze_core(self):
""" OH freeze core test """
with self.assertLogs('qiskit_nature', level='WARNING') as log:
driver = FCIDumpDriver(
self.get_resource_path('test_driver_fcidump_oh.fcidump',
'drivers/fcidumpd'))
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy(result, 'oh')
warning = 'WARNING:qiskit_nature.drivers.qmolecule:Missing molecule information! ' \
'Returning empty core orbital list.'
self.assertIn(warning, log.output)
def test_oh_freeze_core(self):
"""OH freeze core test"""
with self.assertLogs("qiskit_nature", level="WARNING") as log:
driver = FCIDumpDriver(
self.get_resource_path("test_driver_fcidump_oh.fcidump",
"drivers/second_quantization/fcidumpd"))
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy(result, "oh")
warning = (
"WARNING:qiskit_nature.drivers.qmolecule:Missing molecule information! "
"Returning empty core orbital list.")
self.assertIn(warning, log.output)
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_lih_uhf(self):
""" lih uhf test """
driver = PSI4Driver(config=self.psi4_lih_config.format('uhf'))
result = self._run_driver(driver,
transformers=[FreezeCoreTransformer()])
self._assert_energy_and_dipole(result, 'lih')
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")
