def test_minimal_active_space(self):
"""Test a minimal active space manually."""
driver = HDF5Driver(
hdf5_input=self.get_resource_path(
"H2_631g.hdf5", "transformers/second_quantization/electronic"
)
)
driver_result = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=2, num_molecular_orbitals=2)
driver_result_reduced = trafo.transform(driver_result)
expected = ElectronicStructureDriverResult()
expected.add_property(
ElectronicEnergy(
[
OneBodyElectronicIntegrals(
ElectronicBasis.MO,
(np.asarray([[-1.24943841, 0.0], [0.0, -0.547816138]]), None),
),
TwoBodyElectronicIntegrals(
ElectronicBasis.MO,
(
np.asarray(
[
[
[[0.652098466, 0.0], [0.0, 0.433536565]],
[[0.0, 0.0794483182], [0.0794483182, 0.0]],
],
[
[[0.0, 0.0794483182], [0.0794483182, 0.0]],
[[0.433536565, 0.0], [0.0, 0.385524695]],
],
]
),
None,
None,
None,
),
),
],
energy_shift={"ActiveSpaceTransformer": 0.0},
)
)
expected.add_property(
ElectronicDipoleMoment(
[
DipoleMoment(
"x",
[OneBodyElectronicIntegrals(ElectronicBasis.MO, (np.zeros((2, 2)), None))],
shift={"ActiveSpaceTransformer": 0.0},
),
DipoleMoment(
"y",
[OneBodyElectronicIntegrals(ElectronicBasis.MO, (np.zeros((2, 2)), None))],
shift={"ActiveSpaceTransformer": 0.0},
),
DipoleMoment(
"z",
[
OneBodyElectronicIntegrals(
ElectronicBasis.MO,
(
np.asarray(
[[0.69447435, -1.01418298], [-1.01418298, 0.69447435]]
),
None,
),
)
],
shift={"ActiveSpaceTransformer": 0.0},
),
]
)
)
self.assertDriverResult(driver_result_reduced, expected)
