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")