def test_no_freeze_core(self):
"""Test the disabled `freeze_core` convenience argument.
Regression test against https://github.com/Qiskit/qiskit-nature/issues/652
"""
driver = HDF5Driver(
hdf5_input=self.get_resource_path("LiH_sto3g.hdf5", "second_q/transformers")
)
driver_result = driver.run()
trafo = FreezeCoreTransformer(freeze_core=False)
driver_result_reduced = trafo.transform(driver_result)
electronic_energy = driver_result_reduced.get_property("ElectronicEnergy")
electronic_energy_exp = driver_result.get_property("ElectronicEnergy")
with self.subTest("MO 1-electron integrals"):
np.testing.assert_array_almost_equal(
electronic_energy.get_electronic_integral(ElectronicBasis.MO, 1).to_spin(),
electronic_energy_exp.get_electronic_integral(ElectronicBasis.MO, 1).to_spin(),
)
with self.subTest("MO 2-electron integrals"):
np.testing.assert_array_almost_equal(
electronic_energy.get_electronic_integral(ElectronicBasis.MO, 2).to_spin(),
electronic_energy_exp.get_electronic_integral(ElectronicBasis.MO, 2).to_spin(),
)
with self.subTest("Inactive energy"):
self.assertAlmostEqual(electronic_energy._shift["FreezeCoreTransformer"], 0.0)
def test_freeze_core(self):
"""Test the `freeze_core` convenience argument."""
driver = HDF5Driver(
hdf5_input=self.get_resource_path("LiH_sto3g.hdf5", "second_q/transformers")
)
driver_result = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True)
driver_result_reduced = trafo.transform(driver_result)
expected = HDF5Driver(
hdf5_input=self.get_resource_path("LiH_sto3g_reduced.hdf5", "second_q/transformers")
).run()
self.assertDriverResult(driver_result_reduced, expected, dict_key="FreezeCoreTransformer")
def test_freeze_core_with_remove_orbitals(self):
"""Test the `freeze_core` convenience argument in combination with `remove_orbitals`."""
driver = HDF5Driver(
hdf5_input=self.get_resource_path("BeH_sto3g.hdf5", "second_q/transformers")
)
driver_result = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True, remove_orbitals=[4, 5])
driver_result_reduced = trafo.transform(driver_result)
expected = HDF5Driver(
hdf5_input=self.get_resource_path("BeH_sto3g_reduced.hdf5", "second_q/transformers")
).run()
expected.get_property("ParticleNumber")._num_spin_orbitals = 6
self.assertDriverResult(driver_result_reduced, expected, dict_key="FreezeCoreTransformer")
def test_full_active_space(self, kwargs):
"""Test that transformer has no effect when all orbitals are active."""
driver = HDF5Driver(
hdf5_input=self.get_resource_path("H2_sto3g.hdf5", "second_q/transformers")
)
driver_result = driver.run()
# The references which we compare too were produced by the `ActiveSpaceTransformer` and,
# thus, the key here needs to stay the same as in that test case.
driver_result.get_property("ElectronicEnergy")._shift["ActiveSpaceTransformer"] = 0.0
for prop in driver_result.get_property("ElectronicDipoleMoment")._dipole_axes.values():
prop._shift["ActiveSpaceTransformer"] = 0.0
trafo = FreezeCoreTransformer(**kwargs)
driver_result_reduced = trafo.transform(driver_result)
self.assertDriverResult(
driver_result_reduced, driver_result, dict_key="FreezeCoreTransformer"
)