def test_mapping_for_single_op(self): """Test for single register operator.""" with self.subTest("test +"): op = FermionicOp("+", display_format="dense") expected = PauliSumOp.from_list([("X", 0.5), ("Y", -0.5j)]) self.assertEqual(JordanWignerMapper().map(op), expected) with self.subTest("test -"): op = FermionicOp("-", display_format="dense") expected = PauliSumOp.from_list([("X", 0.5), ("Y", 0.5j)]) self.assertEqual(JordanWignerMapper().map(op), expected) with self.subTest("test N"): op = FermionicOp("N", display_format="dense") expected = PauliSumOp.from_list([("I", 0.5), ("Z", -0.5)]) self.assertEqual(JordanWignerMapper().map(op), expected) with self.subTest("test E"): op = FermionicOp("E", display_format="dense") expected = PauliSumOp.from_list([("I", 0.5), ("Z", 0.5)]) self.assertEqual(JordanWignerMapper().map(op), expected) with self.subTest("test I"): op = FermionicOp("I", display_format="dense") expected = PauliSumOp.from_list([("I", 1)]) self.assertEqual(JordanWignerMapper().map(op), expected)
def test_mapping(self): """Test mapping to qubit operator""" driver = HDF5Driver(hdf5_input=self.get_resource_path( "test_driver_hdf5.hdf5", "second_q/drivers/hdf5d")) driver_result = driver.run() fermionic_op = driver_result.second_q_ops()["ElectronicEnergy"] mapper = JordanWignerMapper() qubit_op = mapper.map(fermionic_op) # 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, TestJordanWignerMapper.REF_H2)
def test_z2_symmetry(self): """Test mapping to qubit operator with z2 symmetry tapering""" z2_sector = [-1, 1, -1] def cb_finder(z2_symmetries: Z2Symmetries, converter: QubitConverter) -> Optional[List[int]]: return z2_sector if not z2_symmetries.is_empty() else None def cb_find_none(_z2_symmetries: Z2Symmetries, converter: QubitConverter) -> 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=cb_find_none) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW) qubit_op = qubit_conv.convert(self.h2_op, sector_locator=cb_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 setUp(self): super().setUp() algorithm_globals.random_seed = 8 self.driver = PySCFDriver( atom="H .0 .0 .0; H .0 .0 0.75", unit=UnitsType.ANGSTROM, charge=0, spin=0, basis="sto3g", ) self.reference_energies = [ -1.8427016, -1.8427016 + 0.5943372, -1.8427016 + 0.95788352, -1.8427016 + 1.5969296, ] self.qubit_converter = QubitConverter(JordanWignerMapper()) self.electronic_structure_problem = ElectronicStructureProblem( self.driver) solver = NumPyEigensolver() self.ref = solver self.quantum_instance = QuantumInstance( BasicAer.get_backend("statevector_simulator"), seed_transpiler=90, seed_simulator=12, )
def __init__( self, transformation_matrix: np.ndarray, qubit_converter: Optional[QubitConverter] = None, validate: bool = True, rtol: float = 1e-5, atol: float = 1e-8, **circuit_kwargs, ) -> None: r""" Args: transformation_matrix: The matrix :math:`W` that specifies the coefficients of the new creation operators in terms of the original creation operators. Should be either :math:`N \times N` or :math:`N \times 2N`. qubit_converter: The qubit converter. The default behavior is to create one using the call `QubitConverter(JordanWignerMapper())`. validate: Whether to validate the inputs. rtol: Relative numerical tolerance for input validation. atol: Absolute numerical tolerance for input validation. circuit_kwargs: Keyword arguments to pass to the QuantumCircuit initializer. Raises: ValueError: transformation_matrix must be a 2-dimensional array. ValueError: transformation_matrix must have orthonormal rows. ValueError: transformation_matrix does not describe a valid transformation of fermionic ladder operators. If the transformation matrix is :math:`N \times N`, then it should be unitary. If the transformation matrix is :math:`N \times 2N`, then it should have the block form :math:`(W_1 \quad W_2)` where :math:`W_1 W_1^\dagger + W_2 W_2^\dagger = I` and :math:`W_1 W_2^T + W_2 W_1^T = 0`. NotImplementedError: Currently, only the Jordan-Wigner Transform is supported. Please use :class:`qiskit_nature.second_q.mappers.JordanWignerMapper` to construct the qubit mapper. """ if validate: _validate_transformation_matrix(transformation_matrix, rtol=rtol, atol=atol) if qubit_converter is None: qubit_converter = QubitConverter(JordanWignerMapper()) n, _ = transformation_matrix.shape register = QuantumRegister(n) super().__init__(register, **circuit_kwargs) if isinstance(qubit_converter.mapper, JordanWignerMapper): operations = _bogoliubov_transform_jw(register, transformation_matrix) for gate, qubits in operations: self.append(gate, qubits) else: raise NotImplementedError( "Currently, only the Jordan-Wigner Transform is supported. " "Please use " "qiskit_nature.second_q.mappers.JordanWignerMapper " "to construct the qubit mapper.")
def test_custom_filter_criterion(self): """Test NumPyEigenSolverFactory with ExcitedStatesEigensolver + Custom filter criterion for doublet states""" driver = PySCFDriver( atom="Be .0 .0 .0; H .0 .0 0.75", unit=UnitsType.ANGSTROM, charge=0, spin=1, basis="sto3g", ) transformer = ActiveSpaceTransformer( num_electrons=(1, 2), num_molecular_orbitals=4, ) # We define an ActiveSpaceTransformer to reduce the duration of this test example. converter = QubitConverter(JordanWignerMapper(), z2symmetry_reduction="auto") esp = ElectronicStructureProblem(driver, [transformer]) expected_spin = 0.75 # Doublet states expected_num_electrons = 3 # 1 alpha electron + 2 beta electrons # pylint: disable=unused-argument def custom_filter_criterion(eigenstate, eigenvalue, aux_values): num_particles_aux = aux_values["ParticleNumber"][0] total_angular_momentum_aux = aux_values["AngularMomentum"][0] return np.isclose(expected_spin, total_angular_momentum_aux) and np.isclose( expected_num_electrons, num_particles_aux) solver = NumPyEigensolverFactory( filter_criterion=custom_filter_criterion) esc = ExcitedStatesEigensolver(converter, solver) results = esc.solve(esp) # filter duplicates from list computed_energies = [results.computed_energies[0]] for comp_energy in results.computed_energies[1:]: if not np.isclose(comp_energy, computed_energies[-1]): computed_energies.append(comp_energy) ref_energies = [ -2.6362023196223254, -2.2971398524128923, -2.2020252702733165, -2.1044859216523752, -1.696132447109807, -1.6416831059956618, ] for idx, energy in enumerate(ref_energies): self.assertAlmostEqual(computed_energies[idx], energy, places=3)
def test_succd_ansatz(self, num_spin_orbitals, num_particles, expect): """Tests the SUCCD Ansatz.""" converter = QubitConverter(JordanWignerMapper()) ansatz = SUCCD( qubit_converter=converter, num_particles=num_particles, num_spin_orbitals=num_spin_orbitals, ) assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_mp2_initial_point_with_real_molecules( self, atom, ): """Test MP2InitialPoint with real molecules.""" from pyscf import gto # pylint: disable=import-error # Compute the PySCF result pyscf_mol = gto.M(atom=atom, basis="sto3g", verbose=0) pyscf_mp = pyscf_mol.MP2().run(verbose=0) driver = PySCFDriver(atom=atom, basis="sto3g") problem = ElectronicStructureProblem(driver) problem.second_q_ops() grouped_property = problem.grouped_property_transformed particle_number = grouped_property.get_property(ParticleNumber) num_particles = (particle_number.num_alpha, particle_number.num_beta) num_spin_orbitals = particle_number.num_spin_orbitals qubit_converter = QubitConverter(mapper=JordanWignerMapper()) initial_state = HartreeFock( num_spin_orbitals=num_spin_orbitals, num_particles=num_particles, qubit_converter=qubit_converter, ) ansatz = UCC( num_spin_orbitals=num_spin_orbitals, num_particles=num_particles, excitations="sd", qubit_converter=qubit_converter, initial_state=initial_state, ) mp2_initial_point = MP2InitialPoint() mp2_initial_point.grouped_property = grouped_property mp2_initial_point.ansatz = ansatz with self.subTest("Test the MP2 energy correction."): np.testing.assert_almost_equal(mp2_initial_point.energy_correction, pyscf_mp.e_corr, decimal=4) with self.subTest("Test the total MP2 energy."): np.testing.assert_almost_equal(mp2_initial_point.total_energy, pyscf_mp.e_tot, decimal=4) with self.subTest("Test the T2 amplitudes."): mp2_initial_point.compute() np.testing.assert_array_almost_equal( mp2_initial_point.t2_amplitudes, pyscf_mp.t2, decimal=4)
def test_puccd_ansatz_generalized(self, num_spin_orbitals, num_particles, expect): """Tests the generalized PUCCD Ansatz.""" converter = QubitConverter(JordanWignerMapper()) ansatz = PUCCD( qubit_converter=converter, num_particles=num_particles, num_spin_orbitals=num_spin_orbitals, generalized=True, ) assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_ucc_ansatz(self, excitations, num_spin_orbitals, num_particles, expect): """Tests the UCC Ansatz.""" converter = QubitConverter(JordanWignerMapper()) ansatz = UCC( qubit_converter=converter, num_particles=num_particles, num_spin_orbitals=num_spin_orbitals, excitations=excitations, ) assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_succd_ansatz_with_singles(self, num_spin_orbitals, num_particles, include_singles, expect): """Tests the SUCCD Ansatz with included single excitations.""" converter = QubitConverter(JordanWignerMapper()) ansatz = SUCCD( qubit_converter=converter, num_particles=num_particles, num_spin_orbitals=num_spin_orbitals, include_singles=include_singles, ) assert_ucc_like_ansatz(self, ansatz, num_spin_orbitals, expect)
def test_diagonalizing_bogoliubov_transform(self): """Test diagonalizing Bogoliubov transform.""" hermitian_part = np.array( [[0.0, 1.0, 0.0], [1.0, 0.0, 1.0], [0.0, 1.0, 0.0]], dtype=complex) antisymmetric_part = np.array( [[0.0, 1.0j, 0.0], [-1.0j, 0.0, 1.0j], [0.0, -1.0j, 0.0]], dtype=complex) quad_ham = QuadraticHamiltonian(hermitian_part, antisymmetric_part) ( transformation_matrix, orbital_energies, transformed_constant, ) = quad_ham.diagonalizing_bogoliubov_transform() # test that the transformation diagonalizes the Hamiltonian left = transformation_matrix[:, :3] right = transformation_matrix[:, 3:] full_transformation_matrix = np.block([[left, right], [right.conj(), left.conj()]]) eye = np.eye(3, dtype=complex) majorana_basis = np.block([[eye, eye], [1j * eye, -1j * eye] ]) / np.sqrt(2) basis_change = majorana_basis @ full_transformation_matrix @ majorana_basis.T.conj( ) majorana_matrix, majorana_constant = quad_ham.majorana_form() canonical = basis_change @ majorana_matrix @ basis_change.T zero = np.zeros((3, 3)) diagonal = np.diag(orbital_energies) expected = np.block([[zero, diagonal], [-diagonal, zero]]) np.testing.assert_allclose(orbital_energies, np.sort(orbital_energies)) np.testing.assert_allclose(canonical, expected, atol=1e-7) np.testing.assert_allclose( transformed_constant, majorana_constant - 0.5 * np.sum(orbital_energies)) # confirm eigenvalues match with Jordan-Wigner transformed Hamiltonian hamiltonian_jw = (QubitConverter(mapper=JordanWignerMapper()).convert( quad_ham.to_fermionic_op()).primitive.to_matrix()) eigs, _ = np.linalg.eigh(hamiltonian_jw) expected_eigs = np.array([ np.sum(orbital_energies[list(occupied_orbitals)]) + transformed_constant for occupied_orbitals in [(), (0, ), ( 1, ), (2, ), (0, 1), (0, 2), (1, 2), (0, 1, 2)] ]) np.testing.assert_allclose(np.sort(eigs), np.sort(expected_eigs), atol=1e-7)
def _run_driver( driver: ElectronicStructureDriver, converter: QubitConverter = QubitConverter(JordanWignerMapper()), transformers: Optional[List[BaseTransformer]] = None, ): problem = ElectronicStructureProblem(driver, transformers) solver = NumPyMinimumEigensolver() gsc = GroundStateEigensolver(converter, solver) result = gsc.solve(problem) return result
def test_transpile_no_parameters(self): """Test transpilation without parameters""" num_spin_orbitals = 8 num_particles = (2, 2) qubit_converter = QubitConverter(mapper=JordanWignerMapper()) ansatz = UCC( num_spin_orbitals=num_spin_orbitals, num_particles=num_particles, qubit_converter=qubit_converter, excitations="s", ) ansatz = transpile(ansatz, optimization_level=3) self.assertEqual(ansatz.num_qubits, 8)
def setUp(self): super().setUp() self.driver = HDF5Driver( self.get_resource_path("test_driver_hdf5.hdf5", "second_q/drivers/hdf5d")) self.seed = 56 algorithm_globals.random_seed = self.seed self.reference_energy = -1.1373060356951838 self.qubit_converter = QubitConverter(JordanWignerMapper()) self.electronic_structure_problem = ElectronicStructureProblem( self.driver) self.num_spin_orbitals = 4 self.num_particles = (1, 1)
def test_custom_excitations(self, num_spin_orbitals, num_particles, excitations): """Tests if an error is raised when the excitations have a wrong format""" converter = QubitConverter(JordanWignerMapper()) # pylint: disable=unused-argument def custom_excitations(num_spin_orbitals, num_particles): return excitations with self.assertRaises(QiskitNatureError): ansatz = UCC( qubit_converter=converter, num_particles=num_particles, num_spin_orbitals=num_spin_orbitals, excitations=custom_excitations, ) ansatz.excitation_ops()
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", "second_q/drivers/hdf5d")) problem = ElectronicStructureProblem(driver) mapper = JordanWignerMapper() qubit_conv = QubitConverter(mapper, two_qubit_reduction=True, z2symmetry_reduction="auto") main_op, _ = problem.second_q_ops() qubit_op = qubit_conv.convert( main_op, self.num_particles, sector_locator=problem.symmetry_sector_locator, ) self.assertEqual(qubit_op, TestQubitConverter.REF_H2_JW_TAPERED)
def setUp(self): super().setUp() self.converter = QubitConverter(JordanWignerMapper()) self.seed = 50 self.quantum_instance = QuantumInstance( BasicAer.get_backend("statevector_simulator"), shots=1, seed_simulator=self.seed, seed_transpiler=self.seed, ) self.quantum_instance_2 = QuantumInstance( BasicAer.get_backend("statevector_simulator"), shots=2, seed_simulator=self.seed, seed_transpiler=self.seed, ) self._vqe_ucc_factory = VQEUCCFactory( quantum_instance=self.quantum_instance)
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_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)
def test_bogoliubov_transform(self, n_orbitals, num_conserving): """Test Bogoliubov transform.""" converter = QubitConverter(JordanWignerMapper()) hamiltonian = random_quadratic_hamiltonian( n_orbitals, num_conserving=num_conserving, seed=5740) ( transformation_matrix, orbital_energies, transformed_constant, ) = hamiltonian.diagonalizing_bogoliubov_transform() matrix = converter.map(hamiltonian.to_fermionic_op()).to_matrix() bog_circuit = BogoliubovTransform(transformation_matrix, qubit_converter=converter) for initial_state in range(2**n_orbitals): state = Statevector.from_int(initial_state, dims=2**n_orbitals) final_state = np.array(state.evolve(bog_circuit)) occupied_orbitals = [ i for i in range(n_orbitals) if initial_state >> i & 1 ] eig = np.sum( orbital_energies[occupied_orbitals]) + transformed_constant np.testing.assert_allclose(matrix @ final_state, eig * final_state, atol=1e-8)
def test_qubits_4_jw_h2(self): """qubits 4 jw h2 test""" state = HartreeFock(4, (1, 1), QubitConverter(JordanWignerMapper())) ref = QuantumCircuit(4) ref.x([0, 2]) self.assertEqual(state, ref)
def test_vqe_mes_jw_auto(self): """Test VQEUCCSDFactory with QEOM + Jordan Wigner mapping + auto symmetry""" converter = QubitConverter(JordanWignerMapper(), z2symmetry_reduction="auto") self._solve_with_vqe_mes(converter)
def test_vqe_mes_jw(self): """Test VQEUCCSDFactory with QEOM + Jordan Wigner mapping""" converter = QubitConverter(JordanWignerMapper()) self._solve_with_vqe_mes(converter)
def test_allows_two_qubit_reduction(self): """Test this returns False for this mapper""" mapper = JordanWignerMapper() self.assertFalse(mapper.allows_two_qubit_reduction)
def test_build_ucc(self): """Test building UCC""" ucc = UCC() with self.subTest("Check defaulted construction"): self.assertIsNone(ucc.num_particles) self.assertIsNone(ucc.num_spin_orbitals) self.assertIsNone(ucc.excitations) self.assertIsNone(ucc.qubit_converter) self.assertIsNone(ucc.operators) self.assertIsNone(ucc.excitation_list) self.assertEqual(ucc.num_qubits, 0) with self.assertRaises(ValueError): _ = ucc.data with self.subTest("Set num particles"): ucc.num_particles = (1, 1) self.assertEqual(ucc.num_particles, (1, 1)) self.assertIsNone(ucc.operators) with self.assertRaises(ValueError): _ = ucc.data with self.subTest("Set num spin orbitals"): ucc.num_spin_orbitals = 4 self.assertEqual(ucc.num_spin_orbitals, 4) self.assertIsNone(ucc.operators) with self.assertRaises(ValueError): _ = ucc.data with self.subTest("Set excitations"): ucc.excitations = "sd" self.assertEqual(ucc.excitations, "sd") self.assertIsNone(ucc.operators) with self.assertRaises(ValueError): _ = ucc.data with self.subTest("Set qubit converter to complete build"): converter = QubitConverter(JordanWignerMapper()) ucc.qubit_converter = converter self.assertEqual(ucc.qubit_converter, converter) self.assertIsNotNone(ucc.operators) self.assertEqual(len(ucc.operators), 3) self.assertEqual(ucc.num_qubits, 4) self.assertIsNotNone(ucc.data) with self.subTest("Set custom operators"): self.assertEqual(len(ucc.operators), 3) ucc.operators = ucc.operators[:2] self.assertEqual(len(ucc.operators), 2) self.assertEqual(ucc.num_qubits, 4) with self.subTest("Reset operators back to as per UCC"): ucc.operators = None self.assertEqual(ucc.num_qubits, 4) self.assertIsNotNone(ucc.operators) self.assertEqual(len(ucc.operators), 3) with self.subTest("Set num particles to include 0"): ucc.num_particles = (1, 0) self.assertEqual(ucc.num_particles, (1, 0)) self.assertIsNotNone(ucc.operators) self.assertEqual(len(ucc.operators), 1) with self.subTest("Change num particles"): ucc.num_particles = (1, 1) self.assertIsNotNone(ucc.operators) self.assertEqual(len(ucc.operators), 3) with self.subTest("Change num spin orbitals"): ucc.num_spin_orbitals = 6 self.assertIsNotNone(ucc.operators) self.assertEqual(len(ucc.operators), 8) with self.subTest("Change excitations"): ucc.excitations = "s" self.assertIsNotNone(ucc.operators) self.assertEqual(len(ucc.operators), 4) with self.subTest("Change qubit converter"): ucc.qubit_converter = QubitConverter(ParityMapper(), two_qubit_reduction=True) # Has not been used to convert so we need to force it to do two qubit reduction ucc.qubit_converter.force_match(ucc.num_particles) self.assertIsNotNone(ucc.operators) self.assertEqual(ucc.num_qubits, 4)
def __init__( self, transformation_matrix: np.ndarray, occupied_orbitals: Optional[Sequence[int]] = None, qubit_converter: QubitConverter = None, validate: bool = True, rtol: float = 1e-5, atol: float = 1e-8, **circuit_kwargs, ) -> None: r""" Args: transformation_matrix: The matrix :math:`W` that specifies the coefficients of the new creation operators in terms of the original creation and annihilation operators. This matrix must satisfy special constraints, as detailed above. occupied_orbitals: The pseudo-particle orbitals to fill. These refer to the indices of the operators :math:`\{b^\dagger_j\}` from the main body of the docstring of this function. The default behavior is to use the empty set of orbitals, which corresponds to a state with zero pseudo-particles. qubit_converter: The qubit converter. The default behavior is to create one using the call `QubitConverter(JordanWignerMapper())`. validate: Whether to validate the inputs. rtol: Relative numerical tolerance for input validation. atol: Absolute numerical tolerance for input validation. circuit_kwargs: Keyword arguments to pass to the QuantumCircuit initializer. Raises: ValueError: transformation_matrix must be a 2-dimensional array. ValueError: transformation_matrix must have shape (n_orbitals, 2 * n_orbitals). ValueError: transformation_matrix does not describe a valid transformation of fermionic ladder operators. A valid matrix has the block form :math:`(W_1 \quad W_2)` where :math:`W_1 W_1^\dagger + W_2 W_2^\dagger = I` and :math:`W_1 W_2^T + W_2 W_1^T = 0`. NotImplementedError: Currently, only the Jordan-Wigner Transform is supported. Please use :class:`qiskit_nature.second_q.mappers.JordanWignerMapper` to construct the qubit mapper used to construct `qubit_converter`. """ if validate: _validate_transformation_matrix(transformation_matrix, rtol=rtol, atol=atol) if occupied_orbitals is None: occupied_orbitals = [] if qubit_converter is None: qubit_converter = QubitConverter(JordanWignerMapper()) n, _ = transformation_matrix.shape register = QuantumRegister(n) super().__init__(register, **circuit_kwargs) if isinstance(qubit_converter.mapper, JordanWignerMapper): operations = _prepare_fermionic_gaussian_state_jw( register, transformation_matrix, occupied_orbitals) for gate, qubits in operations: self.append(gate, qubits) else: raise NotImplementedError( "Currently, only the Jordan-Wigner Transform is supported. " "Please use " "qiskit_nature.second_q.mappers.JordanWignerMapper " "to construct the qubit mapper used to construct qubit_converter." )