def test_oh_uhf_parity_2q(self):
"""oh uhf parity 2q 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(ParityMapper(), two_qubit_reduction=True))
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")
def test_sector_locator_h2o(self):
"""Test sector locator."""
driver = PySCFDriver(
atom="O 0.0000 0.0000 0.1173; H 0.0000 0.07572 -0.4692;H 0.0000 -0.07572 -0.4692",
basis="sto-3g",
)
es_problem = ElectronicStructureProblem(driver)
qubit_conv = QubitConverter(
mapper=ParityMapper(), two_qubit_reduction=True, z2symmetry_reduction="auto"
)
main_op, _ = es_problem.second_q_ops()
qubit_conv.convert(
main_op,
num_particles=es_problem.num_particles,
sector_locator=es_problem.symmetry_sector_locator,
)
self.assertListEqual(qubit_conv.z2symmetries.tapering_values, [1, -1])
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
main_op, _ = self.electronic_structure_problem.second_q_ops()
_ = self.qubit_converter.convert(
main_op,
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 setUp(self):
super().setUp()
self.driver = PySCFDriver(
atom="H .0 .0 .0; H .0 .0 0.75",
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis="sto3g",
)
self.electronic_structure_problem = ElectronicStructureProblem(
self.driver)
# pylint: disable=unused-argument
def filter_criterion(eigenstate, eigenvalue, aux_values):
return np.isclose(aux_values["ParticleNumber"][0], 2.0)
self.k = 99
self._numpy_eigensolver_factory = NumPyEigensolverFactory(
filter_criterion=filter_criterion, k=self.k)
def test_invalid_atom_type(self):
"""Atom is string with ; separator or list of string"""
with self.assertRaises(QiskitNatureError):
PySCFDriver(atom=("H", 0, 0, 0))
def setUp(self):
super().setUp()
PySCFDriver(atom=self.lih)