def test_z2_symmetry(self): """Test mapping to qubit operator with z2 symmetry tapering""" z2_sector = [-1, 1, -1] def finder(z2_symmetries: Z2Symmetries) -> Optional[List[int]]: return z2_sector if not z2_symmetries.is_empty() else None def find_none(_z2_symmetries: Z2Symmetries) -> Optional[List[int]]: return None mapper = JordanWignerMapper() qubit_conv = QubitConverter(mapper, z2symmetry_reduction="auto") with self.subTest( "Locator returns None, should be untapered operator"): qubit_op = qubit_conv.convert(self.h2_op, sector_locator=find_none) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW) qubit_op = qubit_conv.convert(self.h2_op, sector_locator=finder) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED) with self.subTest("convert_match()"): qubit_op = qubit_conv.convert_match(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED) self.assertIsNone(qubit_conv.num_particles) self.assertListEqual(qubit_conv.z2symmetries.tapering_values, z2_sector)
def test_two_qubit_reduction_and_z2_symmetry(self): """Test mapping to qubit operator with z2 symmetry tapering and two qubit reduction""" z2_sector = [-1] def cb_finder(z2_symmetries: Z2Symmetries, converter: QubitConverter) -> Optional[List[int]]: return z2_sector if not z2_symmetries.is_empty() else None mapper = ParityMapper() qubit_conv = QubitConverter(mapper, two_qubit_reduction=True, z2symmetry_reduction="auto") qubit_op = qubit_conv.convert(self.h2_op, self.num_particles, sector_locator=cb_finder) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER) self.assertEqual(qubit_conv.num_particles, self.num_particles) self.assertListEqual(qubit_conv.z2symmetries.tapering_values, z2_sector) with self.subTest("convert_match()"): qubit_op = qubit_conv.convert_match(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER) self.assertEqual(qubit_conv.num_particles, self.num_particles) self.assertListEqual(qubit_conv.z2symmetries.tapering_values, z2_sector) with self.subTest("Change setting"): qubit_conv.z2symmetry_reduction = [1] qubit_op = qubit_conv.convert(self.h2_op, self.num_particles) self.assertNotEqual( qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER) qubit_conv.z2symmetry_reduction = [-1] qubit_op = qubit_conv.convert(self.h2_op, self.num_particles) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER) with self.subTest("Specify sector upfront"): qubit_conv = QubitConverter(mapper, two_qubit_reduction=True, z2symmetry_reduction=z2_sector) qubit_op = qubit_conv.convert(self.h2_op, self.num_particles) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED_TAPER) with self.subTest("Specify sector upfront, but invalid content"): with self.assertRaises(ValueError): _ = QubitConverter(mapper, two_qubit_reduction=True, z2symmetry_reduction=[5]) with self.subTest("Specify sector upfront, but invalid length"): qubit_conv = QubitConverter(mapper, two_qubit_reduction=True, z2symmetry_reduction=[-1, 1]) with self.assertRaises(QiskitNatureError): _ = qubit_conv.convert(self.h2_op, self.num_particles)
def test_fermionic_gaussian_state(self): """Test preparing fermionic Gaussian states.""" n_orbitals = 5 converter = QubitConverter(JordanWignerMapper()) quad_ham = random_quadratic_hamiltonian(n_orbitals, seed=5957) ( transformation_matrix, orbital_energies, transformed_constant, ) = quad_ham.diagonalizing_bogoliubov_transform() fermionic_op = quad_ham.to_fermionic_op() qubit_op = converter.convert(fermionic_op) matrix = qubit_op.to_matrix() occupied_orbitals_lists = [ [], [0], [3], [0, 1], [2, 4], [1, 3, 4], range(n_orbitals), ] for occupied_orbitals in occupied_orbitals_lists: circuit = FermionicGaussianState(transformation_matrix, occupied_orbitals, qubit_converter=converter) final_state = np.array(Statevector(circuit)) eig = np.sum( orbital_energies[occupied_orbitals]) + transformed_constant np.testing.assert_allclose(matrix @ final_state, eig * final_state, atol=1e-7)
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") qubit_conv.convert( es_problem.second_q_ops()[0], num_particles=es_problem.num_particles, sector_locator=es_problem.symmetry_sector_locator, ) self.assertListEqual(qubit_conv.z2symmetries.tapering_values, [1, -1])
def test_mapping_basic(self): """Test mapping to qubit operator""" mapper = JordanWignerMapper() qubit_conv = QubitConverter(mapper) qubit_op = qubit_conv.convert(self.h2_op) self.assertIsInstance(qubit_op, PauliSumOp) # Note: The PauliSumOp equals, as used in the test below, use the equals of the # SparsePauliOp which in turn uses np.allclose() to determine equality of # coeffs. So the reference operator above will be matched on that basis so # we don't need to worry about tiny precision changes for any reason. self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW) with self.subTest("Re-use test"): qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW) with self.subTest("convert_match()"): qubit_op = qubit_conv.convert_match(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW) with self.subTest("Re-use with different mapper"): qubit_conv.mapper = ParityMapper() qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY) with self.subTest( "Set two qubit reduction - no effect without num particles"): qubit_conv.two_qubit_reduction = True qubit_op = qubit_conv.convert_match(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY) with self.subTest("Force match set num particles"): qubit_conv.force_match(self.num_particles) qubit_op = qubit_conv.convert_match(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED)
def test_sector_locator_homonuclear(self): """Test sector locator.""" molecule = Molecule(geometry=[("Li", [0.0, 0.0, 0.0]), ("Li", [0.0, 0.0, 2.771])], charge=0, multiplicity=1) freeze_core_transformer = FreezeCoreTransformer(True) driver = ElectronicStructureMoleculeDriver( molecule, basis="sto3g", driver_type=ElectronicStructureDriverType.PYSCF) es_problem = ElectronicStructureProblem( driver, transformers=[freeze_core_transformer]) qubit_conv = QubitConverter(mapper=ParityMapper(), two_qubit_reduction=True, z2symmetry_reduction="auto") qubit_conv.convert( es_problem.second_q_ops()[0], num_particles=es_problem.num_particles, sector_locator=es_problem.symmetry_sector_locator, ) self.assertListEqual(qubit_conv.z2symmetries.tapering_values, [-1, 1])
def test_two_qubit_reduction(self): """Test mapping to qubit operator with two qubit reduction""" mapper = ParityMapper() qubit_conv = QubitConverter(mapper, two_qubit_reduction=True) with self.subTest( "Two qubit reduction ignored as no num particles given"): qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY) self.assertIsNone(qubit_conv.num_particles) with self.subTest("Two qubit reduction, num particles given"): qubit_op = qubit_conv.convert(self.h2_op, self.num_particles) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED) self.assertEqual(qubit_conv.num_particles, self.num_particles) with self.subTest("convert_match()"): qubit_op = qubit_conv.convert_match(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED) self.assertEqual(qubit_conv.num_particles, self.num_particles) with self.subTest("State is reset (Num particles lost)"): qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY) self.assertIsNone(qubit_conv.num_particles) with self.subTest("Num particles given again"): qubit_op = qubit_conv.convert(self.h2_op, self.num_particles) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED) with self.subTest("Set for no two qubit reduction"): qubit_conv.two_qubit_reduction = False self.assertFalse(qubit_conv.two_qubit_reduction) qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY)
def test_molecular_problem_sector_locator_z2_symmetry(self): """ Test mapping to qubit operator with z2 symmetry tapering and two qubit reduction """ driver = HDF5Driver(hdf5_input=self.get_resource_path( 'test_driver_hdf5.hdf5', 'drivers/hdf5d')) problem = ElectronicStructureProblem(driver) mapper = JordanWignerMapper() qubit_conv = QubitConverter(mapper, two_qubit_reduction=True, z2symmetry_reduction='auto') qubit_op = qubit_conv.convert( problem.second_q_ops()[0], self.num_particles, sector_locator=problem.symmetry_sector_locator) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED)
def test_two_qubit_reduction(self): """Test mapping to qubit operator with two qubit reduction""" mapper = ParityMapper() qubit_conv = QubitConverter(mapper, two_qubit_reduction=True) with self.subTest( "Two qubit reduction ignored as no num particles given"): qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY) self.assertIsNone(qubit_conv.num_particles) with self.subTest("Two qubit reduction, num particles given"): qubit_op = qubit_conv.convert(self.h2_op, self.num_particles) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED) self.assertEqual(qubit_conv.num_particles, self.num_particles) with self.subTest("convert_match()"): qubit_op = qubit_conv.convert_match(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED) self.assertEqual(qubit_conv.num_particles, self.num_particles) with self.subTest("State is reset (Num particles lost)"): qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY) self.assertIsNone(qubit_conv.num_particles) with self.subTest("Num particles given again"): qubit_op = qubit_conv.convert(self.h2_op, self.num_particles) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY_2Q_REDUCED) with self.subTest("Set for no two qubit reduction"): qubit_conv.two_qubit_reduction = False self.assertFalse(qubit_conv.two_qubit_reduction) qubit_op = qubit_conv.convert(self.h2_op) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_PARITY) # Regression test against https://github.com/Qiskit/qiskit-nature/issues/271 with self.subTest( "Two qubit reduction skipped when operator too small"): qubit_conv.two_qubit_reduction = True small_op = FermionicOp([("N_0", 1.0), ("E_1", 1.0)], register_length=2, display_format="sparse") expected_op = 1.0 * (I ^ I) - 0.5 * (I ^ Z) + 0.5 * (Z ^ Z) with contextlib.redirect_stderr(io.StringIO()) as out: qubit_op = qubit_conv.convert(small_op, num_particles=self.num_particles) self.assertEqual(qubit_op, expected_op) self.assertTrue(out.getvalue().strip().startswith( "The original qubit operator only contains 2 qubits! " "Skipping the requested two-qubit reduction!"))
def test_slater_determinant(self): """Test preparing Slater determinants.""" n_orbitals = 5 converter = QubitConverter(JordanWignerMapper()) quad_ham = random_quadratic_hamiltonian(n_orbitals, num_conserving=True, seed=8839) ( transformation_matrix, orbital_energies, transformed_constant, ) = quad_ham.diagonalizing_bogoliubov_transform() fermionic_op = quad_ham.to_fermionic_op() qubit_op = converter.convert(fermionic_op) matrix = qubit_op.to_matrix() for n_particles in range(n_orbitals + 1): circuit = SlaterDeterminant(transformation_matrix[:n_particles], qubit_converter=converter) final_state = np.array(Statevector(circuit)) eig = np.sum(orbital_energies[:n_particles]) + transformed_constant np.testing.assert_allclose(matrix @ final_state, eig * final_state, atol=1e-7)
class TestUCCSDHartreeFock(QiskitNatureTestCase): """Test for these extensions.""" @unittest.skipIf(not _optionals.HAS_PYSCF, "pyscf not available.") 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]], ] @slow_test def test_uccsd_hf_qpUCCD(self): """paired uccd test""" self.skipTest( "Temporarily skip test until the changes done by " "https://github.com/Qiskit/qiskit-terra/pull/7551 are handled properly." ) optimizer = SLSQP(maxiter=100) initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles, self.qubit_converter) ansatz = PUCCD( self.qubit_converter, self.num_particles, self.num_spin_orbitals, initial_state=initial_state, ) solver = VQE( ansatz=ansatz, optimizer=optimizer, quantum_instance=QuantumInstance( backend=BasicAer.get_backend("statevector_simulator")), ) gsc = GroundStateEigensolver(self.qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], self.reference_energy_pUCCD, places=6) @slow_test def test_uccsd_hf_qUCCD0(self): """singlet uccd test""" self.skipTest( "Temporarily skip test until the changes done by " "https://github.com/Qiskit/qiskit-terra/pull/7551 are handled properly." ) optimizer = SLSQP(maxiter=100) initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles, self.qubit_converter) ansatz = SUCCD( self.qubit_converter, self.num_particles, self.num_spin_orbitals, initial_state=initial_state, ) solver = VQE( ansatz=ansatz, optimizer=optimizer, quantum_instance=QuantumInstance( backend=BasicAer.get_backend("statevector_simulator")), ) gsc = GroundStateEigensolver(self.qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], self.reference_energy_UCCD0, places=6) @unittest.skip( "Skip until https://github.com/Qiskit/qiskit-nature/issues/91 is closed." ) def test_uccsd_hf_qUCCD0full(self): """singlet full uccd test""" optimizer = SLSQP(maxiter=100) initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles, self.qubit_converter) # TODO: add `full` option ansatz = SUCCD( self.qubit_converter, self.num_particles, self.num_spin_orbitals, initial_state=initial_state, ) solver = VQE( ansatz=ansatz, optimizer=optimizer, quantum_instance=QuantumInstance( backend=BasicAer.get_backend("statevector_simulator")), ) gsc = GroundStateEigensolver(self.qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], self.reference_energy_UCCD0full, places=6)
num_spin_orbitals = 2 * problem.molecule_data.num_molecular_orbitals # setup the classical optimizer for VQE from qiskit.algorithms.optimizers import L_BFGS_B optimizer = L_BFGS_B() # setup the mapper and qubit converter from qiskit_nature.mappers.second_quantization import ParityMapper from qiskit_nature.converters.second_quantization import QubitConverter mapper = ParityMapper() converter = QubitConverter(mapper=mapper, two_qubit_reduction=True) # map to qubit operators qubit_op = converter.convert(main_op, num_particles=num_particles) # setup the initial state for the ansatz from qiskit_nature.circuit.library import HartreeFock init_state = HartreeFock(num_spin_orbitals, num_particles, converter) # setup the ansatz for VQE from qiskit.circuit.library import TwoLocal ansatz = TwoLocal(num_spin_orbitals, ['ry', 'rz'], 'cz') # add the initial state ansatz.compose(init_state, front=True) # set the backend for the quantum computation
def test_readme_sample(self): """ readme sample test """ # pylint: disable=import-outside-toplevel,redefined-builtin def print(*args): """ overloads print to log values """ if args: self.log.debug(args[0], *args[1:]) # --- Exact copy of sample code ---------------------------------------- from qiskit_nature.drivers import PySCFDriver, UnitsType from qiskit_nature.problems.second_quantization.electronic import ElectronicStructureProblem # Use PySCF, a classical computational chemistry software # package, to compute the one-body and two-body integrals in # electronic-orbital basis, necessary to form the Fermionic operator driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.735', unit=UnitsType.ANGSTROM, basis='sto3g') problem = ElectronicStructureProblem(driver) # generate the second-quantized operators second_q_ops = problem.second_q_ops() main_op = second_q_ops[0] num_particles = (problem.molecule_data_transformed.num_alpha, problem.molecule_data_transformed.num_beta) num_spin_orbitals = 2 * problem.molecule_data.num_molecular_orbitals # setup the classical optimizer for VQE from qiskit.algorithms.optimizers import L_BFGS_B optimizer = L_BFGS_B() # setup the mapper and qubit converter from qiskit_nature.mappers.second_quantization import ParityMapper from qiskit_nature.converters.second_quantization import QubitConverter mapper = ParityMapper() converter = QubitConverter(mapper=mapper, two_qubit_reduction=True) # map to qubit operators qubit_op = converter.convert(main_op, num_particles=num_particles) # setup the initial state for the ansatz from qiskit_nature.circuit.library import HartreeFock init_state = HartreeFock(num_spin_orbitals, num_particles, converter) # setup the ansatz for VQE from qiskit.circuit.library import TwoLocal ansatz = TwoLocal(num_spin_orbitals, ['ry', 'rz'], 'cz') # add the initial state ansatz.compose(init_state, front=True) # set the backend for the quantum computation from qiskit import Aer backend = Aer.get_backend('statevector_simulator') # setup and run VQE from qiskit.algorithms import VQE algorithm = VQE(ansatz, optimizer=optimizer, quantum_instance=backend) result = algorithm.compute_minimum_eigenvalue(qubit_op) print(result.eigenvalue.real) electronic_structure_result = problem.interpret(result) print(electronic_structure_result) # ---------------------------------------------------------------------- self.assertAlmostEqual(result.eigenvalue.real, -1.8572750301938803, places=6)