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)
class TestGroundStateEigensolver(QiskitNatureTestCase): """Test GroundStateEigensolver""" 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_npme(self): """Test NumPyMinimumEigensolver""" solver = NumPyMinimumEigensolverFactory() calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6) def test_npme_with_default_filter(self): """Test NumPyMinimumEigensolver with default filter""" solver = NumPyMinimumEigensolverFactory( use_default_filter_criterion=True) calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6) def test_vqe_uccsd(self): """Test VQE UCCSD case""" solver = VQEUCCFactory( quantum_instance=QuantumInstance( BasicAer.get_backend("statevector_simulator")), ansatz=UCC(excitations="d"), ) calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6) def test_vqe_uccsd_with_callback(self): """Test VQE UCCSD with callback.""" def callback(nfev, parameters, energy, stddev): # pylint: disable=unused-argument print(f"iterations {nfev}: energy: {energy}") solver = VQEUCCFactory( quantum_instance=QuantumInstance( BasicAer.get_backend("statevector_simulator")), callback=callback, ) calc = GroundStateEigensolver(self.qubit_converter, solver) with contextlib.redirect_stdout(io.StringIO()) as out: res = calc.solve(self.electronic_structure_problem) self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6) for idx, line in enumerate(out.getvalue().split("\n")): if line.strip(): self.assertTrue( line.startswith(f"iterations {idx+1}: energy: ")) def test_vqe_ucc_custom(self): """Test custom ansatz in Factory use case""" solver = VQEUCCFactory(quantum_instance=QuantumInstance( BasicAer.get_backend("statevector_simulator"))) calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6) def test_aux_ops_reusability(self): """Test that the auxiliary operators can be reused""" # Regression test against #1475 solver = NumPyMinimumEigensolverFactory() calc = GroundStateEigensolver(self.qubit_converter, solver) modes = 4 h_1 = np.eye(modes, dtype=complex) h_2 = np.zeros((modes, modes, modes, modes)) aux_ops = list( ElectronicEnergy([ OneBodyElectronicIntegrals(ElectronicBasis.MO, (h_1, None)), TwoBodyElectronicIntegrals(ElectronicBasis.MO, (h_2, None, None, None)), ], ).second_q_ops().values()) aux_ops_copy = copy.deepcopy(aux_ops) _ = calc.solve(self.electronic_structure_problem) assert all( frozenset(a.to_list()) == frozenset(b.to_list()) for a, b in zip(aux_ops, aux_ops_copy)) def _setup_evaluation_operators(self): # first we run a ground state calculation solver = VQEUCCFactory(quantum_instance=QuantumInstance( BasicAer.get_backend("statevector_simulator"))) calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) # now we decide that we want to evaluate another operator # for testing simplicity, we just use some pre-constructed auxiliary operators _, second_q_ops = self.electronic_structure_problem.second_q_ops() aux_ops_dict = self.qubit_converter.convert_match(second_q_ops) return calc, res, aux_ops_dict def test_eval_op_single(self): """Test evaluating a single additional operator""" calc, res, aux_ops = self._setup_evaluation_operators() # we filter the list because in this test we test a single operator evaluation add_aux_op = aux_ops["ParticleNumber"][0] # now we have the ground state calculation evaluate it add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate, add_aux_op) self.assertIsInstance(add_aux_op_res[0], complex) self.assertAlmostEqual(add_aux_op_res[0].real, 2, places=6) def test_eval_op_single_none(self): """Test evaluating a single `None` operator""" calc, res, _ = self._setup_evaluation_operators() # we filter the list because in this test we test a single operator evaluation add_aux_op = None # now we have the ground state calculation evaluate it add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate, add_aux_op) self.assertIsNone(add_aux_op_res) def test_eval_op_list(self): """Test evaluating a list of additional operators""" calc, res, aux_ops = self._setup_evaluation_operators() # we filter the list because of simplicity expected_results = { "number of particles": 2, "s^2": 0, "magnetization": 0 } add_aux_op = [ aux_ops["ParticleNumber"], aux_ops["AngularMomentum"], aux_ops["Magnetization"], ] # now we have the ground state calculation evaluate them add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate, add_aux_op) self.assertIsInstance(add_aux_op_res, list) # in this list we require that the order of the results remains unchanged for idx, expected in enumerate(expected_results.values()): self.assertAlmostEqual(add_aux_op_res[idx][0].real, expected, places=6) def test_eval_op_list_none(self): """Test evaluating a list of additional operators incl. `None`""" calc, res, aux_ops = self._setup_evaluation_operators() # we filter the list because of simplicity expected_results = { "number of particles": 2, "s^2": 0, "magnetization": 0 } add_aux_op = [ aux_ops["ParticleNumber"], aux_ops["AngularMomentum"], aux_ops["Magnetization"], ] + [None] # now we have the ground state calculation evaluate them add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate, add_aux_op) self.assertIsInstance(add_aux_op_res, list) # in this list we require that the order of the results remains unchanged for idx, expected in enumerate(expected_results.values()): self.assertAlmostEqual(add_aux_op_res[idx][0].real, expected, places=6) self.assertIsNone(add_aux_op_res[-1]) def test_eval_op_dict(self): """Test evaluating a dict of additional operators""" calc, res, aux_ops = self._setup_evaluation_operators() # we filter the list because of simplicity expected_results = { "number of particles": 2, "s^2": 0, "magnetization": 0 } add_aux_op = [ aux_ops["ParticleNumber"], aux_ops["AngularMomentum"], aux_ops["Magnetization"], ] # now we convert it into a dictionary add_aux_op = dict(zip(expected_results.keys(), add_aux_op)) # now we have the ground state calculation evaluate them add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate, add_aux_op) self.assertIsInstance(add_aux_op_res, dict) for name, expected in expected_results.items(): self.assertAlmostEqual(add_aux_op_res[name][0].real, expected, places=6) def test_eval_op_dict_none(self): """Test evaluating a dict of additional operators incl. `None`""" calc, res, aux_ops = self._setup_evaluation_operators() # we filter the list because of simplicity expected_results = { "number of particles": 2, "s^2": 0, "magnetization": 0 } add_aux_op = [ aux_ops["ParticleNumber"], aux_ops["AngularMomentum"], aux_ops["Magnetization"], ] # now we convert it into a dictionary add_aux_op = dict(zip(expected_results.keys(), add_aux_op)) add_aux_op["None"] = None # now we have the ground state calculation evaluate them add_aux_op_res = calc.evaluate_operators(res.raw_result.eigenstate, add_aux_op) self.assertIsInstance(add_aux_op_res, dict) for name, expected in expected_results.items(): self.assertAlmostEqual(add_aux_op_res[name][0].real, expected, places=6) self.assertIsNone(add_aux_op_res["None"]) @slow_test def test_eval_op_qasm(self): """Regression tests against https://github.com/Qiskit/qiskit-nature/issues/53.""" solver = VQEUCCFactory( optimizer=SLSQP(maxiter=100), expectation=PauliExpectation(), quantum_instance=QuantumInstance( backend=BasicAer.get_backend("qasm_simulator"), seed_simulator=algorithm_globals.random_seed, seed_transpiler=algorithm_globals.random_seed, ), ) calc = GroundStateEigensolver(self.qubit_converter, solver) res_qasm = calc.solve(self.electronic_structure_problem) hamiltonian, _ = self.electronic_structure_problem.second_q_ops() qubit_op = self.qubit_converter.map(hamiltonian) ansatz = solver.get_solver(self.electronic_structure_problem, self.qubit_converter).ansatz circuit = ansatz.assign_parameters(res_qasm.raw_result.optimal_point) mean = calc.evaluate_operators(circuit, qubit_op) self.assertAlmostEqual(res_qasm.eigenenergies[0], mean[0].real) @unittest.skipUnless(optionals.HAS_AER, "qiskit-aer is required to run this test") def test_eval_op_qasm_aer(self): """Regression tests against https://github.com/Qiskit/qiskit-nature/issues/53.""" backend = qiskit.providers.aer.Aer.get_backend("aer_simulator") solver = VQEUCCFactory( optimizer=SLSQP(maxiter=100), expectation=AerPauliExpectation(), include_custom=True, quantum_instance=QuantumInstance( backend=backend, seed_simulator=algorithm_globals.random_seed, seed_transpiler=algorithm_globals.random_seed, ), ) calc = GroundStateEigensolver(self.qubit_converter, solver) res_qasm = calc.solve(self.electronic_structure_problem) hamiltonian, _ = self.electronic_structure_problem.second_q_ops() qubit_op = self.qubit_converter.map(hamiltonian) ansatz = solver.get_solver(self.electronic_structure_problem, self.qubit_converter).ansatz circuit = ansatz.assign_parameters(res_qasm.raw_result.optimal_point) mean = calc.evaluate_operators(circuit, qubit_op) self.assertAlmostEqual(res_qasm.eigenenergies[0], mean[0].real) def _prepare_uccsd_hf(self, qubit_converter): initial_state = HartreeFock(self.num_spin_orbitals, self.num_particles, qubit_converter) ansatz = UCCSD( qubit_converter, self.num_particles, self.num_spin_orbitals, initial_state=initial_state, ) return ansatz def test_uccsd_hf(self): """uccsd hf test""" ansatz = self._prepare_uccsd_hf(self.qubit_converter) optimizer = SLSQP(maxiter=100) backend = BasicAer.get_backend("statevector_simulator") solver = VQE( ansatz=ansatz, optimizer=optimizer, quantum_instance=QuantumInstance(backend=backend), ) gsc = GroundStateEigensolver(self.qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], self.reference_energy, places=6) @slow_test def test_uccsd_hf_qasm(self): """uccsd hf test with qasm simulator.""" qubit_converter = QubitConverter(ParityMapper()) ansatz = self._prepare_uccsd_hf(qubit_converter) backend = BasicAer.get_backend("qasm_simulator") optimizer = SPSA(maxiter=200, last_avg=5) solver = VQE( ansatz=ansatz, optimizer=optimizer, expectation=PauliExpectation(), quantum_instance=QuantumInstance( backend=backend, seed_simulator=algorithm_globals.random_seed, seed_transpiler=algorithm_globals.random_seed, ), ) gsc = GroundStateEigensolver(qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], -1.138, places=2) @slow_test @unittest.skipUnless(optionals.HAS_AER, "qiskit-aer is required to run this test") def test_uccsd_hf_aer_statevector(self): """uccsd hf test with Aer statevector""" backend = qiskit.providers.aer.Aer.get_backend( "aer_simulator_statevector") ansatz = self._prepare_uccsd_hf(self.qubit_converter) optimizer = SLSQP(maxiter=100) solver = VQE( ansatz=ansatz, optimizer=optimizer, quantum_instance=QuantumInstance(backend=backend), ) gsc = GroundStateEigensolver(self.qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], self.reference_energy, places=6) @slow_test @unittest.skipUnless(optionals.HAS_AER, "qiskit-aer is required to run this test") def test_uccsd_hf_aer_qasm(self): """uccsd hf test with Aer qasm simulator.""" backend = qiskit.providers.aer.Aer.get_backend("aer_simulator") ansatz = self._prepare_uccsd_hf(self.qubit_converter) optimizer = SPSA(maxiter=200, last_avg=5) solver = VQE( ansatz=ansatz, optimizer=optimizer, expectation=PauliExpectation(group_paulis=False), quantum_instance=QuantumInstance( backend=backend, seed_simulator=algorithm_globals.random_seed, seed_transpiler=algorithm_globals.random_seed, ), ) gsc = GroundStateEigensolver(self.qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], -1.131, places=2) @slow_test @unittest.skipUnless(optionals.HAS_AER, "qiskit-aer is required to run this test") def test_uccsd_hf_aer_qasm_snapshot(self): """uccsd hf test with Aer qasm simulator snapshot.""" backend = qiskit.providers.aer.Aer.get_backend("aer_simulator") ansatz = self._prepare_uccsd_hf(self.qubit_converter) optimizer = SPSA(maxiter=200, last_avg=5) solver = VQE( ansatz=ansatz, optimizer=optimizer, expectation=AerPauliExpectation(), quantum_instance=QuantumInstance(backend=backend), ) gsc = GroundStateEigensolver(self.qubit_converter, solver) result = gsc.solve(self.electronic_structure_problem) self.assertAlmostEqual(result.total_energies[0], self.reference_energy, places=3) def test_freeze_core_z2_symmetry_compatibility(self): """Regression test against #192. An issue arose when the FreezeCoreTransformer was combined with the automatic Z2Symmetry reduction. This regression test ensures that this behavior remains fixed. """ driver = HDF5Driver(hdf5_input=self.get_resource_path( "LiH_sto3g.hdf5", "second_q/transformers")) problem = ElectronicStructureProblem(driver, [FreezeCoreTransformer()]) qubit_converter = QubitConverter( ParityMapper(), two_qubit_reduction=True, z2symmetry_reduction="auto", ) solver = NumPyMinimumEigensolverFactory() gsc = GroundStateEigensolver(qubit_converter, solver) result = gsc.solve(problem) self.assertAlmostEqual(result.total_energies[0], -7.882, places=2) def test_total_dipole(self): """Regression test against #198. An issue with calculating the dipole moment that had division None/float. """ solver = NumPyMinimumEigensolverFactory() calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) self.assertAlmostEqual(res.total_dipole_moment_in_debye[0], 0.0, places=1) def test_print_result(self): """Regression test against #198 and general issues with printing results.""" solver = NumPyMinimumEigensolverFactory() calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) with contextlib.redirect_stdout(io.StringIO()) as out: print(res) # do NOT change the below! Lines have been truncated as to not force exact numerical matches expected = """\ === GROUND STATE ENERGY === * Electronic ground state energy (Hartree): -1.857 - computed part: -1.857 ~ Nuclear repulsion energy (Hartree): 0.719 > Total ground state energy (Hartree): -1.137 === MEASURED OBSERVABLES === 0: # Particles: 2.000 S: 0.000 S^2: 0.000 M: 0.000 === DIPOLE MOMENTS === ~ Nuclear dipole moment (a.u.): [0.0 0.0 1.38 0: * Electronic dipole moment (a.u.): [0.0 0.0 -1.38 - computed part: [0.0 0.0 -1.38 > Dipole moment (a.u.): [0.0 0.0 0.0] Total: 0. (debye): [0.0 0.0 0.0] Total: 0. """ for truth, expected in zip(out.getvalue().split("\n"), expected.split("\n")): assert truth.strip().startswith(expected.strip()) def test_default_initial_point(self): """Test when using the default initial point.""" solver = VQEUCCFactory(quantum_instance=QuantumInstance( BasicAer.get_backend("statevector_simulator"))) calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) np.testing.assert_array_equal(solver.initial_point.to_numpy_array(), [0.0, 0.0, 0.0]) self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6) def test_vqe_ucc_factory_with_user_initial_point(self): """Test VQEUCCFactory when using it with a user defined initial point.""" initial_point = np.asarray( [1.28074029e-19, 5.92226076e-08, 1.11762559e-01]) solver = VQEUCCFactory( quantum_instance=QuantumInstance( BasicAer.get_backend("statevector_simulator")), initial_point=initial_point, optimizer=SLSQP(maxiter=1), ) calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) np.testing.assert_array_almost_equal(res.raw_result.optimal_point, initial_point) def test_vqe_ucc_factory_with_mp2(self): """Test when using MP2InitialPoint to generate the initial point.""" informed_start = MP2InitialPoint() solver = VQEUCCFactory( quantum_instance=QuantumInstance( BasicAer.get_backend("statevector_simulator")), initial_point=informed_start, ) calc = GroundStateEigensolver(self.qubit_converter, solver) res = calc.solve(self.electronic_structure_problem) np.testing.assert_array_almost_equal( solver.initial_point.to_numpy_array(), [0.0, 0.0, -0.07197145]) self.assertAlmostEqual(res.total_energies[0], self.reference_energy, places=6)