def test_freeze_core(self):
"""Test the `freeze_core` convenience argument."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('LiH_sto3g.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True)
q_molecule_reduced = trafo.transform(q_molecule)
expected = HDF5Driver(hdf5_input=self.get_resource_path('LiH_sto3g_reduced.hdf5',
'transformers')).run()
self.assertQMolecule(q_molecule_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', 'transformers'))
q_molecule = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True, remove_orbitals=[4, 5])
q_molecule_reduced = trafo.transform(q_molecule)
expected = HDF5Driver(hdf5_input=self.get_resource_path('BeH_sto3g_reduced.hdf5',
'transformers')).run()
self.assertQMolecule(q_molecule_reduced, expected, dict_key='FreezeCoreTransformer')
def test_freeze_core(self):
"""Test the `freeze_core` convenience argument."""
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"LiH_sto3g.hdf5", "transformers/second_quantization/electronic"))
q_molecule = driver.run()
trafo = FreezeCoreTransformer(freeze_core=True)
q_molecule_reduced = trafo.transform(q_molecule)
expected = HDF5Driver(hdf5_input=self.get_resource_path(
"LiH_sto3g_reduced.hdf5",
"transformers/second_quantization/electronic")).run()
self.assertQMolecule(q_molecule_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', 'transformers'))
q_molecule = 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.
q_molecule.energy_shift['ActiveSpaceTransformer'] = 0.0
q_molecule.x_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
q_molecule.y_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
q_molecule.z_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
trafo = FreezeCoreTransformer(**kwargs)
q_molecule_reduced = trafo.transform(q_molecule)
self.assertQMolecule(q_molecule_reduced, q_molecule, dict_key='FreezeCoreTransformer')
