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
class TestIntegralProperty(PropertyTest):
"""Test IntegralProperty Property"""
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 test_init(self):
"""Test construction."""
self.assertEqual(
self.prop._electronic_integrals,
{
ElectronicBasis.AO: {1: self.ints_1_ao, 2: self.ints_2_ao},
ElectronicBasis.MO: {1: self.ints_1_mo, 2: self.ints_2_mo},
},
)
def test_get_electronic_int(self):
"""Test get_electronic_integral."""
with self.subTest("Exists"):
ints = self.prop.get_electronic_integral(ElectronicBasis.AO, 1)
self.assertEqual(ints, self.ints_1_ao)
with self.subTest("None"):
ints = self.prop.get_electronic_integral(ElectronicBasis.AO, 3)
self.assertIsNone(ints)
ints = self.prop.get_electronic_integral(ElectronicBasis.SO, 1)
self.assertIsNone(ints)
def test_transform_basis(self):
"""Test transform_basis."""
trafo = ElectronicBasisTransform(ElectronicBasis.AO, ElectronicBasis.MO, 2.0 * np.eye(2))
self.prop.transform_basis(trafo)
for basis, factor in zip((ElectronicBasis.AO, ElectronicBasis.MO), (1, 4)):
matrices = self.prop.get_electronic_integral(basis, 1)._matrices
self.assertTrue(np.allclose(matrices[0], factor * np.eye(2)))
for mat in matrices[1:]:
self.assertIsNone(mat)
for basis, factor in zip((ElectronicBasis.AO, ElectronicBasis.MO), (1, 16)):
matrices = self.prop.get_electronic_integral(basis, 2)._matrices
self.assertTrue(np.allclose(matrices[0], factor * np.ones((2, 2, 2, 2))))
for mat in matrices[1:]:
self.assertIsNone(mat)
def test_second_q_ops(self):
"""Test second_q_ops."""
second_q_ops = [self.prop.second_q_ops()["test"]]
with open(
self.get_resource_path(
"integral_property_op.json",
"properties/second_quantization/electronic/integrals/resources",
),
"r",
encoding="utf8",
) as file:
expected = json.load(file)
for op, expected_op in zip(second_q_ops[0].to_list(), expected):
self.assertEqual(op[0], expected_op[0])
self.assertTrue(np.isclose(op[1], expected_op[1]))
def test_to_hdf5(self):
"""Test to_hdf5."""
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
self.prop.to_hdf5(file)
def test_from_hdf5(self):
"""Test from_hdf5."""
with tempfile.TemporaryFile() as tmp_file:
with h5py.File(tmp_file, "w") as file:
self.prop.to_hdf5(file)
with h5py.File(tmp_file, "r") as file:
read_prop = IntegralProperty.from_hdf5(file["test"])
self.assertDictEqual(self.prop._shift, read_prop._shift)
for f_int, s_int in zip(iter(self.prop), iter(read_prop)):
self.assertEqual(f_int, s_int)
class TestIntegralProperty(QiskitNatureTestCase):
"""Test IntegralProperty Property"""
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 test_init(self):
"""Test construction."""
self.assertEqual(
self.prop._electronic_integrals,
{
ElectronicBasis.AO: {
1: self.ints_1_ao,
2: self.ints_2_ao
},
ElectronicBasis.MO: {
1: self.ints_1_mo,
2: self.ints_2_mo
},
},
)
def test_get_electronic_int(self):
"""Test get_electronic_integral."""
with self.subTest("Exists"):
ints = self.prop.get_electronic_integral(ElectronicBasis.AO, 1)
self.assertEqual(ints, self.ints_1_ao)
with self.subTest("None"):
ints = self.prop.get_electronic_integral(ElectronicBasis.AO, 3)
self.assertIsNone(ints)
ints = self.prop.get_electronic_integral(ElectronicBasis.SO, 1)
self.assertIsNone(ints)
def test_transform_basis(self):
"""Test transform_basis."""
trafo = ElectronicBasisTransform(ElectronicBasis.AO,
ElectronicBasis.MO, 2.0 * np.eye(2))
self.prop.transform_basis(trafo)
for basis, factor in zip((ElectronicBasis.AO, ElectronicBasis.MO),
(1, 4)):
for matrix in self.prop.get_electronic_integral(basis,
1)._matrices:
self.assertTrue(np.allclose(matrix, factor * np.eye(2)))
for basis, factor in zip((ElectronicBasis.AO, ElectronicBasis.MO),
(1, 16)):
for matrix in self.prop.get_electronic_integral(basis,
2)._matrices:
self.assertTrue(
np.allclose(matrix, factor * np.ones((2, 2, 2, 2))))
def test_second_q_ops(self):
"""Test second_q_ops."""
second_q_ops = self.prop.second_q_ops()
expected = [
("+_0 -_1 +_2 -_3", (1 + 0j)),
("+_0 -_1 -_2 +_3", (-1 + 0j)),
("+_0 -_1 +_3 -_3", (1 + 0j)),
("+_0 -_1 +_2 -_2", (1 + 0j)),
("-_0 +_1 +_2 -_3", (-1 + 0j)),
("-_0 +_1 -_2 +_3", (1 + 0j)),
("-_0 +_1 +_3 -_3", (-1 + 0j)),
("-_0 +_1 +_2 -_2", (-1 + 0j)),
("+_3 -_3", (1 + 0j)),
("+_2 -_2", (1 + 0j)),
("+_1 -_1 +_2 -_3", (1 + 0j)),
("+_1 -_1 -_2 +_3", (-1 + 0j)),
("+_1 -_1", (1 + 0j)),
("+_1 -_1 +_3 -_3", (1 + 0j)),
("+_1 -_1 +_2 -_2", (1 + 0j)),
("+_0 -_0 +_2 -_3", (1 + 0j)),
("+_0 -_0 -_2 +_3", (-1 + 0j)),
("+_0 -_0", (1 + 0j)),
("+_0 -_0 +_3 -_3", (1 + 0j)),
("+_0 -_0 +_2 -_2", (1 + 0j)),
]
self.assertEqual(second_q_ops[0].to_list(), expected)