def test_minimal_active_space(self):
"""Test a minimal active space manually."""
driver = HDF5Driver(
hdf5_input=self.get_resource_path('H2_631g.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=2, num_orbitals=2)
q_molecule_reduced = trafo.transform(q_molecule)
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]]]])
assert np.allclose(q_molecule_reduced.mo_onee_ints,
expected_mo_onee_ints)
assert np.allclose(q_molecule_reduced.mo_eri_ints,
expected_mo_eri_ints)
assert np.isclose(
q_molecule_reduced.energy_shift['ActiveSpaceTransformer'], 0.0)
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_orbitals=2,
active_orbitals=[0, 2])
q_molecule_reduced = trafo.transform(q_molecule)
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]]]])
assert np.allclose(q_molecule_reduced.mo_onee_ints,
expected_mo_onee_ints)
assert np.allclose(q_molecule_reduced.mo_eri_ints,
expected_mo_eri_ints)
assert np.isclose(
q_molecule_reduced.energy_shift['ActiveSpaceTransformer'], 0.0)
def test_unpaired_electron_active_space(self):
"""Test an active space with an unpaired electron."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('BeH_sto3g.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=(2, 1), num_molecular_orbitals=3)
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)
def test_unpaired_electron_active_space(self):
"""Test an active space with an unpaired electron."""
driver = HDF5Driver(hdf5_input=self.get_resource_path(
'BeH_sto3g.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=3,
num_orbitals=3,
num_alpha=2)
q_molecule_reduced = trafo.transform(q_molecule)
expected_mo_onee_ints = np.asarray([[-1.30228816, 0.03573328, 0.0],
[0.03573328, -0.86652349, 0.0],
[0.0, 0.0, -0.84868407]])
expected_mo_eri_ints = np.asarray([[[[0.57237421, -0.05593597, 0.0],
[-0.05593597, 0.30428426, 0.0],
[0.0, 0.0, 0.36650821]],
[[-0.05593597, 0.01937529, 0.0],
[0.01937529, 0.02020237, 0.0],
[0.0, 0.0, 0.01405676]],
[[0.0, 0.0, 0.03600701],
[0.0, 0.0, 0.028244],
[0.03600701, 0.028244, 0.0]]],
[[[-0.05593597, 0.01937529, 0.0],
[0.01937529, 0.02020237, 0.0],
[0.0, 0.0, 0.01405676]],
[[0.30428426, 0.02020237, 0.0],
[0.02020237, 0.48162669, 0.0],
[0.0, 0.0, 0.40269913]],
[[0.0, 0.0, 0.028244],
[0.0, 0.0, 0.0564951],
[0.028244, 0.0564951, 0.0]]],
[[[0.0, 0.0, 0.03600701],
[0.0, 0.0, 0.028244],
[0.03600701, 0.028244, 0.0]],
[[0.0, 0.0, 0.028244],
[0.0, 0.0, 0.0564951],
[0.028244, 0.0564951, 0.0]],
[[0.36650821, 0.01405676, 0.0],
[0.01405676, 0.40269913, 0.0],
[0.0, 0.0, 0.44985904]]]])
assert np.allclose(q_molecule_reduced.mo_onee_ints,
expected_mo_onee_ints)
assert np.allclose(q_molecule_reduced.mo_eri_ints,
expected_mo_eri_ints)
assert np.isclose(
q_molecule_reduced.energy_shift['ActiveSpaceTransformer'],
-14.2538029231)
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()
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 = ActiveSpaceTransformer(**kwargs)
q_molecule_reduced = trafo.transform(q_molecule)
self.assertQMolecule(q_molecule_reduced, q_molecule)
def test_active_space_for_q_molecule_v2(self):
"""Test based on QMolecule v2 (mo_occ not available)."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('H2_sto3g_v2.hdf5', 'transformers'))
q_molecule = driver.run()
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 = ActiveSpaceTransformer(num_electrons=2, num_molecular_orbitals=2)
q_molecule_reduced = trafo.transform(q_molecule)
self.assertQMolecule(q_molecule_reduced, q_molecule)
def test_full_active_space(self):
"""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()
trafo = ActiveSpaceTransformer(num_electrons=2, num_orbitals=2)
q_molecule_reduced = trafo.transform(q_molecule)
assert np.allclose(q_molecule_reduced.mo_onee_ints,
q_molecule.mo_onee_ints)
assert np.allclose(q_molecule_reduced.mo_eri_ints,
q_molecule.mo_eri_ints)
assert np.isclose(
q_molecule_reduced.energy_shift['ActiveSpaceTransformer'], 0.0)
def test_active_space_for_q_molecule_v2(self):
"""Test based on QMolecule v2 (mo_occ not available)."""
driver = HDF5Driver(hdf5_input=self.get_resource_path(
'H2_sto3g_v2.hdf5', 'transformers'))
q_molecule = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=2, num_orbitals=2)
q_molecule_reduced = trafo.transform(q_molecule)
assert np.allclose(q_molecule_reduced.mo_onee_ints,
q_molecule.mo_onee_ints)
assert np.allclose(q_molecule_reduced.mo_eri_ints,
q_molecule.mo_eri_ints)
assert np.isclose(
q_molecule_reduced.energy_shift['ActiveSpaceTransformer'], 0.0)
def test_second_q_ops_with_active_space(self):
"""Tests that the correct second quantized operator is created if an active space
transformer is provided."""
expected_num_of_sec_quant_ops = 7
expected_fermionic_op_path = self.get_resource_path(
'H2_631g_ferm_op_active_space', 'problems/second_quantization/'
'electronic/resources')
expected_fermionic_op = read_expected_file(expected_fermionic_op_path)
driver = HDF5Driver(
hdf5_input=self.get_resource_path('H2_631g.hdf5', 'transformers'))
trafo = ActiveSpaceTransformer(num_electrons=2,
num_molecular_orbitals=2)
electronic_structure_problem = ElectronicStructureProblem(
driver, [trafo])
second_quantized_ops = electronic_structure_problem.second_q_ops()
electr_sec_quant_op = second_quantized_ops[0]
with self.subTest(
"Check expected length of the list of second quantized operators."
):
assert len(second_quantized_ops) == expected_num_of_sec_quant_ops
with self.subTest(
"Check types in the list of second quantized operators."):
for second_quantized_op in second_quantized_ops:
assert isinstance(second_quantized_op, SecondQuantizedOp)
with self.subTest(
"Check components of electronic second quantized operator."):
assert all(s[0] == t[0] and np.isclose(s[1], t[1]) for s, t in zip(
expected_fermionic_op, electr_sec_quant_op.to_list()))
def test_error_raising(self, num_electrons, num_molecular_orbitals, active_orbitals, message):
"""Test errors are being raised in certain scenarios."""
driver = HDF5Driver(hdf5_input=self.get_resource_path('H2_sto3g.hdf5', 'transformers'))
q_molecule = driver.run()
with self.assertRaises(QiskitNatureError, msg=message):
ActiveSpaceTransformer(num_electrons=num_electrons,
num_molecular_orbitals=num_molecular_orbitals,
active_orbitals=active_orbitals).transform(q_molecule)
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/second_quantization/electronic"))
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)