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 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_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)