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"))
q_molecule = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=2,
num_molecular_orbitals=2)
q_molecule_reduced = trafo.transform(q_molecule)
expected = QMolecule()
expected.mo_onee_ints = np.asarray([[-1.24943841, 0.0],
[0.0, -0.547816138]])
expected.mo_eri_ints = 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]],
],
])
expected.x_dip_mo_ints = np.zeros((2, 2))
expected.y_dip_mo_ints = np.zeros((2, 2))
expected.z_dip_mo_ints = np.asarray([[0.69447435, -1.01418298],
[-1.01418298, 0.69447435]])
expected.energy_shift["ActiveSpaceTransformer"] = 0.0
expected.x_dip_energy_shift["ActiveSpaceTransformer"] = 0.0
expected.y_dip_energy_shift["ActiveSpaceTransformer"] = 0.0
expected.z_dip_energy_shift["ActiveSpaceTransformer"] = 0.0
self.assertQMolecule(q_molecule_reduced, expected)
def test_arbitrary_active_orbitals(self):
"""Test manual selection of active orbital indices."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('H2_631g.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=2, num_molecular_orbitals=2,
active_orbitals=[0, 2])
q_molecule_reduced = trafo.transform(q_molecule)
expected = QMolecule()
expected.mo_onee_ints = np.asarray([[-1.24943841, -0.16790838], [-0.16790838, -0.18307469]])
expected.mo_eri_ints = np.asarray([[[[0.65209847, 0.16790822], [0.16790822, 0.53250905]],
[[0.16790822, 0.10962908], [0.10962908, 0.11981429]]],
[[[0.16790822, 0.10962908], [0.10962908, 0.11981429]],
[[0.53250905, 0.11981429], [0.11981429, 0.46345617]]]])
expected.x_dip_mo_ints = np.zeros((2, 2))
expected.y_dip_mo_ints = np.zeros((2, 2))
expected.z_dip_mo_ints = np.asarray([[0.69447435, 0.0], [0.0, 0.69447435]])
expected.energy_shift['ActiveSpaceTransformer'] = 0.0
expected.x_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
expected.y_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
expected.z_dip_energy_shift['ActiveSpaceTransformer'] = 0.0
self.assertQMolecule(q_molecule_reduced, expected)