def test_second_q_ops_without_transformers(self): """Tests that the list of second quantized operators is created if no transformers provided.""" expected_num_of_sec_quant_ops = 5 logfile = self.get_resource_path( "CO2_freq_B3LYP_ccpVDZ.log", "problems/second_quantization/vibrational/resources", ) driver = GaussianForcesDriver(logfile=logfile) watson_hamiltonian = driver.run() num_modals = 2 truncation_order = 3 num_modes = watson_hamiltonian.num_modes num_modals = [num_modals] * num_modes vibrational_problem = VibrationalStructureProblem( driver, num_modals, truncation_order) second_quantized_ops = vibrational_problem.second_q_ops() vibrational_op = second_quantized_ops[0] with self.subTest( "Check expected length of the list of second quantized operators." ): assert len(second_quantized_ops) == expected_num_of_sec_quant_ops with self.subTest( "Check types in the list of second quantized operators."): assert isinstance(vibrational_op, VibrationalOp)
def test_second_q_ops_without_transformers(self): """Tests that the list of second quantized operators is created if no transformers provided.""" expected_num_of_sec_quant_ops = 5 expected_len_of_vibrational_op = 47 num_modals = 2 truncation_order = 3 num_modes = self.props.num_modes num_modals = [num_modals] * num_modes vibrational_problem = VibrationalStructureProblem( self.driver, num_modals, truncation_order) second_quantized_ops = vibrational_problem.second_q_ops() vibrational_op = second_quantized_ops[ vibrational_problem.main_property_name] with self.subTest( "Check expected length of the list of second quantized operators." ): assert len(second_quantized_ops) == expected_num_of_sec_quant_ops with self.subTest("Check expected length of the vibrational op."): assert len(vibrational_op) == expected_len_of_vibrational_op with self.subTest( "Check types in the list of second quantized operators."): assert isinstance(vibrational_op, VibrationalOp) self.assertEqual(vibrational_op, _truncation_order_2_op)
def test_second_q_ops_without_transformers(self): """Tests that the list of second quantized operators is created if no transformers provided.""" expected_num_of_sec_quant_ops = 5 logfile = self.get_resource_path( "CO2_freq_B3LYP_ccpVDZ.log", "problems/second_quantization/vibrational/resources", ) with warnings.catch_warnings(): warnings.filterwarnings("ignore", category=DeprecationWarning) driver = GaussianForcesDriver(logfile=logfile) watson_hamiltonian = driver.run() num_modals = 2 truncation_order = 3 num_modes = watson_hamiltonian.num_modes num_modals = [num_modals] * num_modes vibrational_problem = VibrationalStructureProblem( driver, num_modals, truncation_order) second_quantized_ops = vibrational_problem.second_q_ops() vibrational_op = second_quantized_ops[0] with self.subTest("Check that the correct properties are/aren't None"): with warnings.catch_warnings(): warnings.filterwarnings("ignore", category=DeprecationWarning) # new driver used, molecule_data* should be None self.assertIsNone(vibrational_problem.molecule_data) self.assertIsNone( vibrational_problem.molecule_data_transformed) # converted properties should never be None self.assertIsNotNone(vibrational_problem.grouped_property) self.assertIsNotNone( vibrational_problem.grouped_property_transformed) with self.subTest( "Check expected length of the list of second quantized operators." ): assert len(second_quantized_ops) == expected_num_of_sec_quant_ops with self.subTest( "Check types in the list of second quantized operators."): assert isinstance(vibrational_op, VibrationalOp)
class TestHoppingOpsBuilder(QiskitNatureTestCase): """Tests Hopping Operators builder.""" def setUp(self): super().setUp() algorithm_globals.random_seed = 8 self.driver = _DummyBosonicDriver() self.qubit_converter = QubitConverter(DirectMapper()) self.basis_size = 2 self.truncation_order = 2 self.vibrational_problem = VibrationalStructureProblem( self.driver, self.basis_size, self.truncation_order) self.qubit_converter = QubitConverter(DirectMapper()) self.vibrational_problem.second_q_ops() self.watson_hamiltonian = self.vibrational_problem.molecule_data self.num_modals = [self.basis_size] * self.watson_hamiltonian.num_modes def test_build_hopping_operators(self): """Tests that the correct hopping operator is built from QMolecule.""" # TODO extract it somewhere expected_hopping_operators = ({ 'E_0': PauliSumOp(SparsePauliOp( [[True, True, False, False, False, False, False, False], [True, True, False, False, False, True, False, False], [True, True, False, False, True, False, False, False], [True, True, False, False, True, True, False, False]], coeffs=[0.25 + 0.j, 0. - 0.25j, 0. + 0.25j, 0.25 + 0.j]), coeff=1.0), 'Edag_0': PauliSumOp(SparsePauliOp( [[True, True, False, False, False, False, False, False], [True, True, False, False, False, True, False, False], [True, True, False, False, True, False, False, False], [True, True, False, False, True, True, False, False]], coeffs=[0.25 + 0.j, 0. + 0.25j, 0. - 0.25j, 0.25 + 0.j]), coeff=1.0), 'E_1': PauliSumOp(SparsePauliOp( [[False, False, True, True, False, False, False, False], [False, False, True, True, False, False, False, True], [False, False, True, True, False, False, True, False], [False, False, True, True, False, False, True, True]], coeffs=[0.25 + 0.j, 0. - 0.25j, 0. + 0.25j, 0.25 + 0.j]), coeff=1.0), 'Edag_1': PauliSumOp(SparsePauliOp( [[False, False, True, True, False, False, False, False], [False, False, True, True, False, False, False, True], [False, False, True, True, False, False, True, False], [False, False, True, True, False, False, True, True]], coeffs=[0.25 + 0.j, 0. + 0.25j, 0. - 0.25j, 0.25 + 0.j]), coeff=1.0), 'E_2': PauliSumOp(SparsePauliOp( [[True, True, True, True, False, False, False, False], [True, True, True, True, False, False, False, True], [True, True, True, True, False, False, True, False], [True, True, True, True, False, False, True, True], [True, True, True, True, False, True, False, False], [True, True, True, True, False, True, False, True], [True, True, True, True, False, True, True, False], [True, True, True, True, False, True, True, True], [True, True, True, True, True, False, False, False], [True, True, True, True, True, False, False, True], [True, True, True, True, True, False, True, False], [True, True, True, True, True, False, True, True], [True, True, True, True, True, True, False, False], [True, True, True, True, True, True, False, True], [True, True, True, True, True, True, True, False], [True, True, True, True, True, True, True, True]], coeffs=[ 0.0625 + 0.j, 0. - 0.0625j, 0. + 0.0625j, 0.0625 + 0.j, 0. - 0.0625j, -0.0625 + 0.j, 0.0625 + 0.j, 0. - 0.0625j, 0. + 0.0625j, 0.0625 + 0.j, -0.0625 + 0.j, 0. + 0.0625j, 0.0625 + 0.j, 0. - 0.0625j, 0. + 0.0625j, 0.0625 + 0.j ]), coeff=1.0), 'Edag_2': PauliSumOp(SparsePauliOp( [[True, True, True, True, False, False, False, False], [True, True, True, True, False, False, False, True], [True, True, True, True, False, False, True, False], [True, True, True, True, False, False, True, True], [True, True, True, True, False, True, False, False], [True, True, True, True, False, True, False, True], [True, True, True, True, False, True, True, False], [True, True, True, True, False, True, True, True], [True, True, True, True, True, False, False, False], [True, True, True, True, True, False, False, True], [True, True, True, True, True, False, True, False], [True, True, True, True, True, False, True, True], [True, True, True, True, True, True, False, False], [True, True, True, True, True, True, False, True], [True, True, True, True, True, True, True, False], [True, True, True, True, True, True, True, True]], coeffs=[ 0.0625 + 0.j, 0. + 0.0625j, 0. - 0.0625j, 0.0625 + 0.j, 0. + 0.0625j, -0.0625 + 0.j, 0.0625 + 0.j, 0. + 0.0625j, 0. - 0.0625j, 0.0625 + 0.j, -0.0625 + 0.j, 0. - 0.0625j, 0.0625 + 0.j, 0. + 0.0625j, 0. - 0.0625j, 0.0625 + 0.j ]), coeff=1.0) }, {}, { 'E_0': ((0, ), (1, )), 'Edag_0': ((1, ), (0, )), 'E_1': ((2, ), (3, )), 'Edag_1': ((3, ), (2, )), 'E_2': ((0, 2), (1, 3)), 'Edag_2': ((1, 3), (0, 2)) }) hopping_operators = _build_qeom_hopping_ops(self.num_modals, self.qubit_converter) self.assertEqual(hopping_operators, expected_hopping_operators)
class TestHoppingOpsBuilder(QiskitNatureTestCase): """Tests Hopping Operators builder.""" def setUp(self): super().setUp() algorithm_globals.random_seed = 8 self.driver = _DummyBosonicDriver() self.qubit_converter = QubitConverter(DirectMapper()) self.basis_size = 2 self.truncation_order = 2 self.vibrational_problem = VibrationalStructureProblem( self.driver, self.basis_size, self.truncation_order) self.qubit_converter = QubitConverter(DirectMapper()) self.vibrational_problem.second_q_ops() self.watson_hamiltonian = self.vibrational_problem.grouped_property_transformed self.num_modals = [self.basis_size] * self.watson_hamiltonian.num_modes def test_build_hopping_operators(self): """Tests that the correct hopping operator is built from QMolecule.""" # TODO extract it somewhere expected_hopping_operators = ( { "E_0": PauliSumOp.from_list([("IIXX", 0.25), ("IIYX", 0.25j), ("IIXY", -0.25j), ("IIYY", 0.25)]), "Edag_0": PauliSumOp.from_list([("IIXX", 0.25), ("IIYX", -0.25j), ("IIXY", 0.25j), ("IIYY", 0.25)]), "E_1": PauliSumOp.from_list([("XXII", 0.25), ("YXII", 0.25j), ("XYII", -0.25j), ("YYII", 0.25)]), "Edag_1": PauliSumOp.from_list([("XXII", 0.25), ("YXII", -0.25j), ("XYII", 0.25j), ("YYII", 0.25)]), "E_2": PauliSumOp.from_list([ ("XXXX", 0.0625), ("YXXX", 0.0625j), ("XYXX", -0.0625j), ("YYXX", 0.0625), ("XXYX", 0.0625j), ("YXYX", -0.0625), ("XYYX", 0.0625), ("YYYX", 0.0625j), ("XXXY", -0.0625j), ("YXXY", 0.0625), ("XYXY", -0.0625), ("YYXY", -0.0625j), ("XXYY", 0.0625), ("YXYY", 0.0625j), ("XYYY", -0.0625j), ("YYYY", 0.0625), ]), "Edag_2": PauliSumOp.from_list([ ("XXXX", 0.0625), ("YXXX", -0.0625j), ("XYXX", 0.0625j), ("YYXX", 0.0625), ("XXYX", -0.0625j), ("YXYX", -0.0625), ("XYYX", 0.0625), ("YYYX", -0.0625j), ("XXXY", 0.0625j), ("YXXY", 0.0625), ("XYXY", -0.0625), ("YYXY", 0.0625j), ("XXYY", 0.0625), ("YXYY", -0.0625j), ("XYYY", 0.0625j), ("YYYY", 0.0625), ]), }, {}, { "E_0": ((0, ), (1, )), "Edag_0": ((1, ), (0, )), "E_1": ((2, ), (3, )), "Edag_1": ((3, ), (2, )), "E_2": ((0, 2), (1, 3)), "Edag_2": ((1, 3), (0, 2)), }, ) hopping_operators = _build_qeom_hopping_ops(self.num_modals, self.qubit_converter) self.assertEqual(hopping_operators, expected_hopping_operators)