def __init__(self):
super().__init__()
modes = [
[605.3643675, 1, 1],
[-605.3643675, -1, -1],
[340.5950575, 2, 2],
[-340.5950575, -2, -2],
[-89.09086530649508, 2, 1, 1],
[-15.590557244410897, 2, 2, 2],
[1.6512647916666667, 1, 1, 1, 1],
[5.03965375, 2, 2, 1, 1],
[0.43840625000000005, 2, 2, 2, 2],
]
self._driver_result = VibrationalStructureDriverResult()
self._driver_result.num_modes = 2
sorted_integrals: dict[int, list[tuple[float, tuple[int, ...]]]] = {
1: [],
2: [],
3: []
}
for coeff, *indices in modes:
ints = [int(i) for i in indices]
num_body = len(set(ints))
sorted_integrals[num_body].append((coeff, tuple(ints)))
prop = VibrationalEnergy([
VibrationalIntegrals(num_body, ints)
for num_body, ints in sorted_integrals.items()
])
prop.basis = 2
self._driver_result.add_property(prop)
prop = OccupiedModals()
prop.basis = 2
self._driver_result.add_property(prop)
def test_from_hdf5(self):
"""Test from_hdf5."""
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
self.prop.to_hdf5(file)
with h5py.File(tmp_file, "r") as file:
read_prop = OccupiedModals.from_hdf5(file["OccupiedModals"])
self.assertEqual(self.prop, read_prop)
class TestOccupiedModals(PropertyTest):
"""Test OccupiedModals Property"""
def setUp(self):
"""Setup basis."""
super().setUp()
basis = HarmonicBasis([2, 3, 4])
self.prop = OccupiedModals()
self.prop.basis = basis
def test_second_q_ops(self):
"""Test second_q_ops."""
ops = [self.prop.second_q_ops()["0"]]
expected = [
[("NIIIIIIII", (1 + 0j)), ("INIIIIIII", (1 + 0j))],
[("IINIIIIII", (1 + 0j)), ("IIINIIIII", (1 + 0j)), ("IIIINIIII", (1 + 0j))],
[
("IIIIINIII", (1 + 0j)),
("IIIIIINII", (1 + 0j)),
("IIIIIIINI", (1 + 0j)),
("IIIIIIIIN", (1 + 0j)),
],
]
for op, expected_op_list in zip(ops, expected):
self.assertEqual(op.to_list(), expected_op_list)
def test_to_hdf5(self):
"""Test to_hdf5."""
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
self.prop.to_hdf5(file)
def test_from_hdf5(self):
"""Test from_hdf5."""
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
self.prop.to_hdf5(file)
with h5py.File(tmp_file, "r") as file:
read_prop = OccupiedModals.from_hdf5(file["OccupiedModals"])
self.assertEqual(self.prop, read_prop)
def run(self) -> VibrationalStructureDriverResult:
if self._logfile is not None:
glr = GaussianLogResult(self._logfile)
else:
glr = GaussianLogDriver(jcf=self._jcf).run()
driver_result = VibrationalStructureDriverResult()
driver_result.add_property(glr.get_vibrational_energy(self._normalize))
driver_result.num_modes = len(glr.a_to_h_numbering)
driver_result.add_property(OccupiedModals())
return driver_result
def test_particle_number(self) -> None:
"""Tests the ParticleNumber property."""
container = ElectronicPropertiesContainer()
with self.subTest("initially None"):
self.assertIsNone(container.particle_number)
with self.subTest("wrong setting type"):
with self.assertRaises(TypeError):
container.particle_number = OccupiedModals() # type: ignore[assignment]
with self.subTest("successful setting"):
container.particle_number = ParticleNumber(1, 1)
self.assertIn(ParticleNumber, container)
with self.subTest("removal via None setting"):
container.particle_number = None
self.assertNotIn(ParticleNumber, container)
def test_magnetization(self) -> None:
"""Tests the Magnetization property."""
container = ElectronicPropertiesContainer()
with self.subTest("initially None"):
self.assertIsNone(container.magnetization)
with self.subTest("wrong setting type"):
with self.assertRaises(TypeError):
container.magnetization = OccupiedModals() # type: ignore[assignment]
with self.subTest("successful setting"):
container.magnetization = Magnetization(1)
self.assertIn(Magnetization, container)
with self.subTest("removal via None setting"):
container.magnetization = None
self.assertNotIn(Magnetization, container)
def test_electronic_dipole_moment(self) -> None:
"""Tests the ElectronicDipoleMoment property."""
container = ElectronicPropertiesContainer()
with self.subTest("initially None"):
self.assertIsNone(container.electronic_dipole_moment)
with self.subTest("wrong setting type"):
with self.assertRaises(TypeError):
container.electronic_dipole_moment = OccupiedModals() # type: ignore[assignment]
with self.subTest("successful setting"):
container.electronic_dipole_moment = ElectronicDipoleMoment()
self.assertIn(ElectronicDipoleMoment, container)
with self.subTest("removal via None setting"):
container.electronic_dipole_moment = None
self.assertNotIn(ElectronicDipoleMoment, container)
def test_angular_momentum(self) -> None:
"""Tests the AngularMomentum property."""
container = ElectronicPropertiesContainer()
with self.subTest("initially None"):
self.assertIsNone(container.angular_momentum)
with self.subTest("wrong setting type"):
with self.assertRaises(TypeError):
container.angular_momentum = OccupiedModals() # type: ignore[assignment]
with self.subTest("successful setting"):
container.angular_momentum = AngularMomentum(1)
self.assertIn(AngularMomentum, container)
with self.subTest("removal via None setting"):
container.angular_momentum = None
self.assertNotIn(AngularMomentum, container)
def test_occupied_modals(self) -> None:
"""Tests the OccupiedModals property."""
container = VibrationalPropertiesContainer()
with self.subTest("initially None"):
self.assertIsNone(container.occupied_modals)
with self.subTest("wrong setting type"):
with self.assertRaises(TypeError):
container.occupied_modals = ElectronicDipoleMoment(
) # type: ignore[assignment]
with self.subTest("successful setting"):
container.occupied_modals = OccupiedModals()
self.assertIn(OccupiedModals, container)
with self.subTest("removal via None setting"):
container.occupied_modals = None
self.assertNotIn(OccupiedModals, container)
def setUp(self):
"""Setup basis."""
super().setUp()
basis = HarmonicBasis([2, 3, 4])
self.prop = OccupiedModals()
self.prop.basis = basis
def setUp(self) -> None:
super().setUp()
self.property = OccupiedModals()
def test_custom_property(self) -> None:
"""Tests support for custom property objects."""
container = ElectronicPropertiesContainer()
container.add(OccupiedModals())
self.assertIn(OccupiedModals, container)