def test_to_hdf5(self):
"""Test to_hdf5."""
random = np.random.rand(2, 2, 2, 2)
ints = TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(random, random, random, random))
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
ints.to_hdf5(file)
def test_add(self):
"""Test addition."""
mat_aa = np.arange(16).reshape((2, 2, 2, 2))
mat_bb = np.arange(-16, 0).reshape((2, 2, 2, 2))
ints_aa = TwoBodyElectronicIntegrals(ElectronicBasis.MO, (mat_aa, None, None, None))
ints_bb = TwoBodyElectronicIntegrals(ElectronicBasis.MO, (mat_bb, None, None, None))
ints_sum = ints_aa + ints_bb
self.assertTrue(isinstance(ints_sum, TwoBodyElectronicIntegrals))
self.assertTrue(np.allclose(ints_sum._matrices[0], mat_aa + mat_bb))
def setUp(self):
"""Setup."""
super().setUp()
self.ints_1_ao = OneBodyElectronicIntegrals(ElectronicBasis.AO, (np.eye(2), None))
self.ints_1_mo = OneBodyElectronicIntegrals(ElectronicBasis.MO, (np.eye(2), None))
self.ints_2_ao = TwoBodyElectronicIntegrals(
ElectronicBasis.AO, (np.ones((2, 2, 2, 2)), None, None, None)
)
self.ints_2_mo = TwoBodyElectronicIntegrals(
ElectronicBasis.MO, (np.ones((2, 2, 2, 2)), None, None, None)
)
self.prop = IntegralProperty(
"test", [self.ints_1_ao, self.ints_1_mo, self.ints_2_ao, self.ints_2_mo]
)
def run(self) -> ElectronicStructureDriverResult:
"""Returns an ElectronicStructureDriverResult instance out of a FCIDump file."""
fcidump_data = parse(self._fcidump_input)
hij = fcidump_data.get("hij", None)
hij_b = fcidump_data.get("hij_b", None)
hijkl = fcidump_data.get("hijkl", None)
hijkl_ba = fcidump_data.get("hijkl_ba", None)
hijkl_bb = fcidump_data.get("hijkl_bb", None)
multiplicity = fcidump_data.get("MS2", 0) + 1
num_beta = (fcidump_data.get("NELEC") - (multiplicity - 1)) // 2
num_alpha = fcidump_data.get("NELEC") - num_beta
particle_number = ParticleNumber(
num_spin_orbitals=fcidump_data.get("NORB") * 2,
num_particles=(num_alpha, num_beta),
)
electronic_energy = ElectronicEnergy(
[
OneBodyElectronicIntegrals(ElectronicBasis.MO, (hij, hij_b)),
TwoBodyElectronicIntegrals(ElectronicBasis.MO, (hijkl, hijkl_ba, hijkl_bb, None)),
],
nuclear_repulsion_energy=fcidump_data.get("ecore", None),
)
driver_result = ElectronicStructureDriverResult()
driver_result.add_property(electronic_energy)
driver_result.add_property(particle_number)
return driver_result
def test_from_hdf5(self):
"""Test from_hdf5."""
random = np.random.rand(2, 2, 2, 2)
ints = TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(random, random, random, random))
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
ints.to_hdf5(file)
with h5py.File(tmp_file, "r") as file:
new_ints = TwoBodyElectronicIntegrals.from_hdf5(
file["TwoBodyElectronicIntegrals"])
self.assertEqual(ints, new_ints)
def test_compose(self):
"""Test composition."""
mat_aa = np.arange(16).reshape((2, 2, 2, 2))
mat_b = np.arange(-4, 0).reshape((2, 2))
ints_aa = TwoBodyElectronicIntegrals(ElectronicBasis.AO, (mat_aa, None, None, None))
ints_b = OneBodyElectronicIntegrals(ElectronicBasis.AO, (mat_b, None))
einsum = "ijkl,ji->kl"
composition = ints_aa.compose(ints_b, einsum)
expected = np.einsum(einsum, mat_aa, mat_b)
self.assertTrue(isinstance(composition, OneBodyElectronicIntegrals))
self.assertTrue(composition._basis, ElectronicBasis.AO)
self.assertTrue(np.allclose(composition._matrices[0], expected))
def _populate_driver_result_electronic_energy(
self, driver_result: ElectronicStructureDriverResult) -> None:
# pylint: disable=import-error
from pyquante2 import onee_integrals
from pyquante2.ints.integrals import twoe_integrals
basis_transform = driver_result.get_property(ElectronicBasisTransform)
integrals = onee_integrals(self._bfs, self._mol)
hij = integrals.T + integrals.V
hijkl = twoe_integrals(self._bfs)
one_body_ao = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(hij, None))
two_body_ao = TwoBodyElectronicIntegrals(
ElectronicBasis.AO,
(hijkl.transform(np.identity(self._nmo)), None, None, None),
)
one_body_mo = one_body_ao.transform_basis(basis_transform)
two_body_mo = two_body_ao.transform_basis(basis_transform)
electronic_energy = ElectronicEnergy(
[one_body_ao, two_body_ao, one_body_mo, two_body_mo],
nuclear_repulsion_energy=self._mol.nuclear_repulsion(),
reference_energy=self._calc.energy,
)
if hasattr(self._calc, "orbe"):
orbs_energy = self._calc.orbe
orbs_energy_b = None
else:
orbs_energy = self._calc.orbea
orbs_energy_b = self._calc.orbeb
orbital_energies = ((orbs_energy, orbs_energy_b)
if orbs_energy_b is not None else orbs_energy)
electronic_energy.orbital_energies = np.asarray(orbital_energies)
electronic_energy.kinetic = OneBodyElectronicIntegrals(
ElectronicBasis.AO, (integrals.T, None))
electronic_energy.overlap = OneBodyElectronicIntegrals(
ElectronicBasis.AO, (integrals.S, None))
driver_result.add_property(electronic_energy)
def test_init(self):
"""Test construction."""
random = np.random.rand(2, 2, 2, 2)
with self.subTest("Normal"):
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(random, None, None, None))
with self.subTest("Alpha and beta"):
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(random, random, random, random))
with self.subTest("Alpha and beta but transpose last one"):
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(random, random, random, None))
with self.subTest("Spin"):
TwoBodyElectronicIntegrals(ElectronicBasis.SO, random)
with self.subTest("Mismatching basis and number of matrices"):
with self.assertRaises(TypeError):
TwoBodyElectronicIntegrals(ElectronicBasis.MO, random)
with self.subTest("Mismatching basis and number of matrices 2"):
with self.assertRaises(TypeError):
TwoBodyElectronicIntegrals(ElectronicBasis.SO,
(random, None, None, None))
with self.subTest("Missing alpha"):
with self.assertRaises(TypeError):
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(None, random, random, random))
def test_mul(self):
"""Test multiplication."""
mat_aa = np.arange(16).reshape((2, 2, 2, 2))
ints_aa = TwoBodyElectronicIntegrals(ElectronicBasis.MO, (mat_aa, None, None, None))
ints_mul = 2.0 * ints_aa
self.assertTrue(isinstance(ints_mul, TwoBodyElectronicIntegrals))
self.assertTrue(np.allclose(ints_mul._matrices[0], 2.0 * mat_aa))
def _populate_driver_result_electronic_energy(
self, driver_result: ElectronicStructureDriverResult) -> None:
# pylint: disable=import-error
from pyscf import gto
basis_transform = driver_result.get_property(ElectronicBasisTransform)
one_body_ao = OneBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._calc.get_hcore(), None),
)
two_body_ao = TwoBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._mol.intor("int2e", aosym=1), None, None, None),
)
one_body_mo = one_body_ao.transform_basis(basis_transform)
two_body_mo = two_body_ao.transform_basis(basis_transform)
electronic_energy = ElectronicEnergy(
[one_body_ao, two_body_ao, one_body_mo, two_body_mo],
nuclear_repulsion_energy=gto.mole.energy_nuc(self._mol),
reference_energy=self._calc.e_tot,
)
electronic_energy.kinetic = OneBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._mol.intor_symmetric("int1e_kin"), None),
)
electronic_energy.overlap = OneBodyElectronicIntegrals(
ElectronicBasis.AO,
(self._calc.get_ovlp(), None),
)
orbs_energy, orbs_energy_b = self._extract_mo_data("mo_energy")
orbital_energies = ((orbs_energy, orbs_energy_b)
if orbs_energy_b is not None else orbs_energy)
electronic_energy.orbital_energies = np.asarray(orbital_energies)
driver_result.add_property(electronic_energy)
def test_to_spin(self):
"""Test to_spin"""
mat_aa = np.arange(16).reshape((2, 2, 2, 2))
mat_ba = np.arange(16, 32).reshape((2, 2, 2, 2))
mat_bb = np.arange(-16, 0).reshape((2, 2, 2, 2))
with self.subTest("Only alpha"):
ints = TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(mat_aa, None, None, None))
mat_so = ints.to_spin()
expected = np.fromfile(
self.get_resource_path(
"two_body_test_to_spin_only_alpha_expected.numpy.bin",
"properties/second_quantization/electronic/integrals/resources",
)).reshape((4, 4, 4, 4))
self.assertTrue(np.allclose(mat_so, expected))
with self.subTest("Alpha and beta"):
ints = TwoBodyElectronicIntegrals(
ElectronicBasis.MO, (mat_aa, mat_ba, mat_bb, mat_ba.T))
mat_so = ints.to_spin()
expected = np.fromfile(
self.get_resource_path(
"two_body_test_to_spin_alpha_and_beta_expected.numpy.bin",
"properties/second_quantization/electronic/integrals/resources",
)).reshape((4, 4, 4, 4))
self.assertTrue(np.allclose(mat_so, expected))
def test_aux_ops_reusability(self):
"""Test that the auxiliary operators can be reused"""
# Regression test against #1475
solver = NumPyMinimumEigensolverFactory()
calc = GroundStateEigensolver(self.qubit_converter, solver)
modes = 4
h_1 = np.eye(modes, dtype=complex)
h_2 = np.zeros((modes, modes, modes, modes))
aux_ops = ElectronicEnergy([
OneBodyElectronicIntegrals(ElectronicBasis.MO, (h_1, None)),
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(h_2, None, None, None)),
], ).second_q_ops()
aux_ops_copy = copy.deepcopy(aux_ops)
_ = calc.solve(self.electronic_structure_problem)
assert all(
frozenset(a.to_list()) == frozenset(b.to_list())
for a, b in zip(aux_ops, aux_ops_copy))
def test_aux_ops_reusability(self):
"""Test that the auxiliary operators can be reused"""
# Regression test against #1475
solver = VQEUCCFactory(
QuantumInstance(BasicAer.get_backend("statevector_simulator")))
calc = AdaptVQE(self.qubit_converter, solver)
modes = 4
h_1 = np.eye(modes, dtype=complex)
h_2 = np.zeros((modes, modes, modes, modes))
aux_ops = ElectronicEnergy([
OneBodyElectronicIntegrals(ElectronicBasis.MO, (h_1, None)),
TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(h_2, None, None, None)),
]).second_q_ops()
aux_ops_copy = copy.deepcopy(aux_ops)
_ = calc.solve(self.problem)
assert all(
frozenset(a.to_list()) == frozenset(b.to_list())
for a, b in zip(aux_ops, aux_ops_copy))
def build_ferm_op_from_ints(
one_body_integrals: np.ndarray,
two_body_integrals: np.ndarray = None) -> FermionicOp:
"""**DEPRECATED!**
Builds a fermionic operator based on 1- and/or 2-body integrals. Integral values are used for
the coefficients of the second-quantized Hamiltonian that is built. If integrals are stored
in the '*chemist*' notation
h2(i,j,k,l) --> adag_i adag_k a_l a_j
they are required to be in block spin format and also have indices reordered as follows
'ijkl->ljik'.
There is another popular notation, the '*physicist*' notation
h2(i,j,k,l) --> adag_i adag_j a_k a_l
If you are using the '*physicist*' notation, you need to convert it to
the '*chemist*' notation. E.g. h2=numpy.einsum('ikmj->ijkm', h2)
The :class:`~qiskit_nature.drivers.QMolecule` class has
:attr:`~qiskit_nature.drivers.QMolecule.one_body_integrals` and
:attr:`~qiskit_nature.drivers.QMolecule.two_body_integrals` properties that
can be directly supplied to the `h1` and `h2` parameters here respectively.
Args:
one_body_integrals (numpy.ndarray): One-body integrals stored in the chemist notation.
two_body_integrals (numpy.ndarray): Two-body integrals stored in the chemist notation.
Returns:
FermionicOp: FermionicOp built from 1- and/or 2-body integrals.
"""
integrals: List[ElectronicIntegrals] = []
integrals.append(
OneBodyElectronicIntegrals(ElectronicBasis.SO, one_body_integrals))
if two_body_integrals is not None:
integrals.append(
TwoBodyElectronicIntegrals(ElectronicBasis.SO, two_body_integrals))
prop = IntegralProperty("", integrals)
fermionic_op = prop.second_q_ops()[0]
return fermionic_op
def run(self) -> ElectronicStructureDriverResult:
"""Returns an ElectronicStructureDriverResult instance out of a FCIDump file."""
fcidump_data = parse(self._fcidump_input)
hij = fcidump_data.get("hij", None)
hij_b = fcidump_data.get("hij_b", None)
hijkl = fcidump_data.get("hijkl", None)
hijkl_ba = fcidump_data.get("hijkl_ba", None)
hijkl_bb = fcidump_data.get("hijkl_bb", None)
multiplicity = fcidump_data.get("MS2", 0) + 1
num_beta = (fcidump_data.get("NELEC") - (multiplicity - 1)) // 2
num_alpha = fcidump_data.get("NELEC") - num_beta
particle_number = ParticleNumber(
num_spin_orbitals=fcidump_data.get("NORB") * 2,
num_particles=(num_alpha, num_beta),
)
electronic_energy = ElectronicEnergy(
[
OneBodyElectronicIntegrals(ElectronicBasis.MO, (hij, hij_b)),
TwoBodyElectronicIntegrals(ElectronicBasis.MO, (hijkl, hijkl_ba, hijkl_bb, None)),
],
nuclear_repulsion_energy=fcidump_data.get("ecore", None),
)
# NOTE: under Python 3.6, pylint appears to be unable to properly identify this case of
# nested abstract classes (cf. https://github.com/Qiskit/qiskit-nature/runs/3245395353).
# However, since the tests pass I am adding an exception for this specific case.
# pylint: disable=abstract-class-instantiated
driver_result = ElectronicStructureDriverResult()
driver_result.add_property(electronic_energy)
driver_result.add_property(particle_number)
return driver_result
def test_to_second_q_op(self):
"""Test to_second_q_op"""
mat_aa = np.arange(16).reshape((2, 2, 2, 2))
mat_ba = np.arange(16, 32).reshape((2, 2, 2, 2))
mat_bb = np.arange(-16, 0).reshape((2, 2, 2, 2))
with self.subTest("Only alpha"):
ints = TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(mat_aa, None, None, None))
op = ints.to_second_q_op()
with open(
self.get_resource_path(
"two_body_test_to_second_q_op_only_alpha_expected.json",
"properties/second_quantization/electronic/integrals/resources",
),
"r",
encoding="utf8",
) as file:
expected = json.load(file)
for (real_label,
real_coeff), (exp_label,
exp_coeff) in zip(op.to_list(), expected):
self.assertEqual(real_label, exp_label)
self.assertTrue(np.isclose(real_coeff, exp_coeff))
with self.subTest("Alpha and beta"):
ints = TwoBodyElectronicIntegrals(
ElectronicBasis.MO, (mat_aa, mat_ba, mat_bb, mat_ba.T))
op = ints.to_second_q_op()
with open(
self.get_resource_path(
"two_body_test_to_second_q_op_alpha_and_beta_expected.json",
"properties/second_quantization/electronic/integrals/resources",
),
"r",
encoding="utf8",
) as file:
expected = json.load(file)
for (real_label,
real_coeff), (exp_label,
exp_coeff) in zip(op.to_list(), expected):
self.assertEqual(real_label, exp_label)
self.assertTrue(np.isclose(real_coeff, exp_coeff))
def test_transform_basis(self):
"""Test transform_basis"""
mat_aa = np.arange(16).reshape((2, 2, 2, 2))
mat_ba = np.arange(16, 32).reshape((2, 2, 2, 2))
mat_bb = np.arange(-16, 0).reshape((2, 2, 2, 2))
transform = ElectronicBasisTransform(ElectronicBasis.AO,
ElectronicBasis.MO, 2 * np.eye(2))
with self.subTest("Pure Alpha"):
ints_ao = TwoBodyElectronicIntegrals(ElectronicBasis.AO,
(mat_aa, None, None, None))
ints_mo = ints_ao.transform_basis(transform)
self.assertTrue(np.allclose(ints_mo._matrices[0], 16 * mat_aa))
self.assertIsNone(ints_mo._matrices[1])
self.assertIsNone(ints_mo._matrices[2])
self.assertIsNone(ints_mo._matrices[3])
with self.subTest("Alpha and Beta"):
ints_ao = TwoBodyElectronicIntegrals(
ElectronicBasis.AO, (mat_aa, mat_ba, mat_bb, mat_ba.T))
ints_mo = ints_ao.transform_basis(transform)
self.assertTrue(np.allclose(ints_mo._matrices[0], 16 * mat_aa))
self.assertTrue(np.allclose(ints_mo._matrices[1], 16 * mat_ba))
self.assertTrue(np.allclose(ints_mo._matrices[2], 16 * mat_bb))
self.assertTrue(np.allclose(ints_mo._matrices[3], 16 * mat_ba.T))
with self.subTest("Beta custom coeff with only alpha"):
transform_beta = ElectronicBasisTransform(ElectronicBasis.AO,
ElectronicBasis.MO,
2 * np.eye(2),
3 * np.eye(2))
ints_ao = TwoBodyElectronicIntegrals(ElectronicBasis.AO,
(mat_aa, None, None, None))
ints_mo = ints_ao.transform_basis(transform_beta)
self.assertTrue(np.allclose(ints_mo._matrices[0], 16 * mat_aa))
self.assertTrue(np.allclose(ints_mo._matrices[1], 36 * mat_aa))
self.assertTrue(np.allclose(ints_mo._matrices[2], 81 * mat_aa))
self.assertTrue(np.allclose(ints_mo._matrices[3], 36 * mat_aa))
with self.subTest("Beta custom coeff"):
transform_beta = ElectronicBasisTransform(ElectronicBasis.AO,
ElectronicBasis.MO,
2 * np.eye(2),
3 * np.eye(2))
ints_ao = TwoBodyElectronicIntegrals(
ElectronicBasis.AO, (mat_aa, mat_ba, mat_bb, mat_ba.T))
ints_mo = ints_ao.transform_basis(transform_beta)
self.assertTrue(np.allclose(ints_mo._matrices[0], 16 * mat_aa))
self.assertTrue(np.allclose(ints_mo._matrices[1], 36 * mat_ba))
self.assertTrue(np.allclose(ints_mo._matrices[2], 81 * mat_bb))
self.assertTrue(np.allclose(ints_mo._matrices[3], 36 * mat_ba.T))
with self.subTest("Final basis match"):
ints_ao = TwoBodyElectronicIntegrals(ElectronicBasis.MO,
(mat_aa, None, None, None))
ints_mo = ints_ao.transform_basis(transform)
self.assertEqual(ints_ao, ints_mo)
with self.subTest("Inital basis mismatch"):
with self.assertRaises(QiskitNatureError):
ints_ao = TwoBodyElectronicIntegrals(ElectronicBasis.SO,
mat_aa)
ints_ao.transform_basis(transform)
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"))
driver_result = driver.run()
trafo = ActiveSpaceTransformer(num_electrons=2,
num_molecular_orbitals=2,
active_orbitals=[0, 2])
driver_result_reduced = trafo.transform(driver_result)
expected = ElectronicStructureDriverResult()
expected.add_property(
ElectronicEnergy(
[
OneBodyElectronicIntegrals(
ElectronicBasis.MO,
(
np.asarray([[-1.24943841, -0.16790838],
[-0.16790838, -0.18307469]]),
None,
),
),
TwoBodyElectronicIntegrals(
ElectronicBasis.MO,
(
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]],
],
]),
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, 0.0], [0.0, 0.69447435]
]), None),
)
],
shift={"ActiveSpaceTransformer": 0.0},
),
]))
self.assertDriverResult(driver_result_reduced, expected)
def test_tuple_num_electrons_with_manual_orbitals(self):
"""Regression test against https://github.com/Qiskit/qiskit-nature/issues/434."""
driver = HDF5Driver(hdf5_input=self.get_resource_path(
"H2_631g.hdf5", "transformers/second_quantization/electronic"))
driver_result = driver.run()
trafo = ActiveSpaceTransformer(
num_electrons=(1, 1),
num_molecular_orbitals=2,
active_orbitals=[0, 1],
)
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)
def _parse_matrix_file(
fname: str,
useao2e: bool = False) -> ElectronicStructureDriverResult:
"""
get_driver_class is used here because the discovery routine will load all the gaussian
binary dependencies, if not loaded already. It won't work without it.
"""
try:
# add gauopen to sys.path so that binaries can be loaded
gauopen_directory = os.path.join(
os.path.dirname(os.path.realpath(__file__)), "gauopen")
if gauopen_directory not in sys.path:
sys.path.insert(0, gauopen_directory)
# pylint: disable=import-outside-toplevel
from .gauopen.QCMatEl import MatEl
except ImportError as mnfe:
msg = ((
"qcmatrixio extension not found. "
"See Gaussian driver readme to build qcmatrixio.F using f2py")
if mnfe.name == "qcmatrixio" else str(mnfe))
logger.info(msg)
raise QiskitNatureError(msg) from mnfe
mel = MatEl(file=fname)
logger.debug("MatrixElement file:\n%s", mel)
driver_result = ElectronicStructureDriverResult()
# molecule
coords = np.reshape(mel.c, (len(mel.ian), 3))
geometry: list[tuple[str, list[float]]] = []
for atom, xyz in zip(mel.ian, coords):
geometry.append((PERIODIC_TABLE[atom], BOHR * xyz))
driver_result.molecule = Molecule(
geometry,
multiplicity=mel.multip,
charge=mel.icharg,
)
# driver metadata
driver_result.add_property(DriverMetadata("GAUSSIAN", mel.gversion,
""))
# basis transform
moc = GaussianDriver._get_matrix(mel, "ALPHA MO COEFFICIENTS")
moc_b = GaussianDriver._get_matrix(mel, "BETA MO COEFFICIENTS")
if np.array_equal(moc, moc_b):
logger.debug(
"ALPHA and BETA MO COEFFS identical, keeping only ALPHA")
moc_b = None
nmo = moc.shape[0]
basis_transform = ElectronicBasisTransform(ElectronicBasis.AO,
ElectronicBasis.MO, moc,
moc_b)
driver_result.add_property(basis_transform)
# particle number
num_alpha = (mel.ne + mel.multip - 1) // 2
num_beta = (mel.ne - mel.multip + 1) // 2
driver_result.add_property(
ParticleNumber(num_spin_orbitals=nmo * 2,
num_particles=(num_alpha, num_beta)))
# electronic energy
hcore = GaussianDriver._get_matrix(mel, "CORE HAMILTONIAN ALPHA")
logger.debug("CORE HAMILTONIAN ALPHA %s", hcore.shape)
hcore_b = GaussianDriver._get_matrix(mel, "CORE HAMILTONIAN BETA")
if np.array_equal(hcore, hcore_b):
# From Gaussian interfacing documentation: "The two core Hamiltonians are identical
# unless a Fermi contact perturbation has been applied."
logger.debug(
"CORE HAMILTONIAN ALPHA and BETA identical, keeping only ALPHA"
)
hcore_b = None
logger.debug(
"CORE HAMILTONIAN BETA %s",
"- Not present" if hcore_b is None else hcore_b.shape,
)
one_body_ao = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(hcore, hcore_b))
one_body_mo = one_body_ao.transform_basis(basis_transform)
eri = GaussianDriver._get_matrix(mel, "REGULAR 2E INTEGRALS")
logger.debug("REGULAR 2E INTEGRALS %s", eri.shape)
if moc_b is None and mel.matlist.get("BB MO 2E INTEGRALS") is not None:
# It seems that when using ROHF, where alpha and beta coeffs are
# the same, that integrals
# for BB and BA are included in the output, as well as just AA
# that would have been expected
# Using these fails to give the right answer (is ok for UHF).
# So in this case we revert to
# using 2 electron ints in atomic basis from the output and
# converting them ourselves.
useao2e = True
logger.info(
"Identical A and B coeffs but BB ints are present - using regular 2E ints instead"
)
two_body_ao = TwoBodyElectronicIntegrals(ElectronicBasis.AO,
(eri, None, None, None))
two_body_mo: TwoBodyElectronicIntegrals
if useao2e:
# eri are 2-body in AO. We can convert to MO via the ElectronicBasisTransform but using
# ints in MO already, as in the else here, is better
two_body_mo = two_body_ao.transform_basis(basis_transform)
else:
# These are in MO basis but by default will be reduced in size by frozen core default so
# to use them we need to add Window=Full above when we augment the config
mohijkl = GaussianDriver._get_matrix(mel, "AA MO 2E INTEGRALS")
logger.debug("AA MO 2E INTEGRALS %s", mohijkl.shape)
mohijkl_bb = GaussianDriver._get_matrix(mel, "BB MO 2E INTEGRALS")
logger.debug(
"BB MO 2E INTEGRALS %s",
"- Not present" if mohijkl_bb is None else mohijkl_bb.shape,
)
mohijkl_ba = GaussianDriver._get_matrix(mel, "BA MO 2E INTEGRALS")
logger.debug(
"BA MO 2E INTEGRALS %s",
"- Not present" if mohijkl_ba is None else mohijkl_ba.shape,
)
two_body_mo = TwoBodyElectronicIntegrals(
ElectronicBasis.MO, (mohijkl, mohijkl_ba, mohijkl_bb, None))
electronic_energy = ElectronicEnergy(
[one_body_ao, two_body_ao, one_body_mo, two_body_mo],
nuclear_repulsion_energy=mel.scalar("ENUCREP"),
reference_energy=mel.scalar("ETOTAL"),
)
kinetic = GaussianDriver._get_matrix(mel, "KINETIC ENERGY")
logger.debug("KINETIC ENERGY %s", kinetic.shape)
electronic_energy.kinetic = OneBodyElectronicIntegrals(
ElectronicBasis.AO, (kinetic, None))
overlap = GaussianDriver._get_matrix(mel, "OVERLAP")
logger.debug("OVERLAP %s", overlap.shape)
electronic_energy.overlap = OneBodyElectronicIntegrals(
ElectronicBasis.AO, (overlap, None))
orbs_energy = GaussianDriver._get_matrix(mel, "ALPHA ORBITAL ENERGIES")
logger.debug("ORBITAL ENERGIES %s", overlap.shape)
orbs_energy_b = GaussianDriver._get_matrix(mel,
"BETA ORBITAL ENERGIES")
logger.debug("BETA ORBITAL ENERGIES %s", overlap.shape)
orbital_energies = (
orbs_energy, orbs_energy_b) if moc_b is not None else orbs_energy
electronic_energy.orbital_energies = np.asarray(orbital_energies)
driver_result.add_property(electronic_energy)
# dipole moment
dipints = GaussianDriver._get_matrix(mel, "DIPOLE INTEGRALS")
dipints = np.einsum("ijk->kji", dipints)
x_dip_ints = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(dipints[0], None))
y_dip_ints = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(dipints[1], None))
z_dip_ints = OneBodyElectronicIntegrals(ElectronicBasis.AO,
(dipints[2], None))
x_dipole = DipoleMoment(
"x", [x_dip_ints,
x_dip_ints.transform_basis(basis_transform)])
y_dipole = DipoleMoment(
"y", [y_dip_ints,
y_dip_ints.transform_basis(basis_transform)])
z_dipole = DipoleMoment(
"z", [z_dip_ints,
z_dip_ints.transform_basis(basis_transform)])
nucl_dip = np.einsum("i,ix->x", mel.ian, coords)
nucl_dip = np.round(nucl_dip, decimals=8)
driver_result.add_property(
ElectronicDipoleMoment(
[x_dipole, y_dipole, z_dipole],
nuclear_dipole_moment=nucl_dip,
reverse_dipole_sign=True,
))
# extra properties
# TODO: once https://github.com/Qiskit/qiskit-nature/issues/312 is fixed we can stop adding
# these properties by default.
# if not settings.dict_aux_operators:
driver_result.add_property(AngularMomentum(nmo * 2))
driver_result.add_property(Magnetization(nmo * 2))
return driver_result
