def test_init(self):
"""Test initialization."""
hermitian_part = np.eye(2)
antisymmetric_part = np.array([[0, 1], [-1, 0]])
constant = 1.0
zero = np.zeros((2, 2))
quad_ham = QuadraticHamiltonian(hermitian_part, antisymmetric_part,
constant)
np.testing.assert_allclose(quad_ham.hermitian_part, hermitian_part)
np.testing.assert_allclose(quad_ham.antisymmetric_part,
antisymmetric_part)
np.testing.assert_allclose(quad_ham.constant, constant)
self.assertEqual(quad_ham.num_modes, 2)
quad_ham = QuadraticHamiltonian(None, antisymmetric_part)
np.testing.assert_allclose(quad_ham.hermitian_part, zero)
self.assertEqual(quad_ham.num_modes, 2)
quad_ham = QuadraticHamiltonian(hermitian_part)
np.testing.assert_allclose(quad_ham.antisymmetric_part, zero)
self.assertEqual(quad_ham.num_modes, 2)
quad_ham = QuadraticHamiltonian(num_modes=2)
np.testing.assert_allclose(quad_ham.hermitian_part, zero)
np.testing.assert_allclose(quad_ham.antisymmetric_part, zero)
self.assertEqual(quad_ham.num_modes, 2)
with self.assertRaisesRegex(ValueError, "specified"):
_ = QuadraticHamiltonian()
def test_diagonalizing_bogoliubov_transform_non_particle_number_conserving(self, n_orbitals):
"""Test diagonalizing Bogoliubov transform, non-particle-number-conserving case."""
hermitian_part = random_hermitian(n_orbitals).data
antisymmetric_part = _random_antisymmetric(n_orbitals)
constant = np.random.uniform(-10, 10)
quad_ham = QuadraticHamiltonian(hermitian_part, antisymmetric_part, constant=constant)
(
transformation_matrix,
orbital_energies,
transformed_constant,
) = quad_ham.diagonalizing_bogoliubov_transform()
left = transformation_matrix[:, :n_orbitals]
right = transformation_matrix[:, n_orbitals:]
full_transformation_matrix = np.block([[left, right], [right.conj(), left.conj()]])
eye = np.eye(n_orbitals, dtype=complex)
majorana_basis = np.block([[eye, eye], [1j * eye, -1j * eye]]) / np.sqrt(2)
basis_change = majorana_basis @ full_transformation_matrix @ majorana_basis.T.conj()
majorana_matrix, majorana_constant = quad_ham.majorana_form()
canonical = basis_change @ majorana_matrix @ basis_change.T
zero = np.zeros((n_orbitals, n_orbitals))
diagonal = np.diag(orbital_energies)
expected = np.block([[zero, diagonal], [-diagonal, zero]])
np.testing.assert_allclose(orbital_energies, np.sort(orbital_energies))
np.testing.assert_allclose(canonical, expected, atol=1e-7)
np.testing.assert_allclose(
transformed_constant, majorana_constant - 0.5 * np.sum(orbital_energies)
)
def test_diagonalizing_bogoliubov_transform(self):
"""Test diagonalizing Bogoliubov transform."""
hermitian_part = np.array(
[[0.0, 1.0, 0.0], [1.0, 0.0, 1.0], [0.0, 1.0, 0.0]], dtype=complex)
antisymmetric_part = np.array(
[[0.0, 1.0j, 0.0], [-1.0j, 0.0, 1.0j], [0.0, -1.0j, 0.0]],
dtype=complex)
quad_ham = QuadraticHamiltonian(hermitian_part, antisymmetric_part)
(
transformation_matrix,
orbital_energies,
transformed_constant,
) = quad_ham.diagonalizing_bogoliubov_transform()
# test that the transformation diagonalizes the Hamiltonian
left = transformation_matrix[:, :3]
right = transformation_matrix[:, 3:]
full_transformation_matrix = np.block([[left, right],
[right.conj(),
left.conj()]])
eye = np.eye(3, dtype=complex)
majorana_basis = np.block([[eye, eye], [1j * eye, -1j * eye]
]) / np.sqrt(2)
basis_change = majorana_basis @ full_transformation_matrix @ majorana_basis.T.conj(
)
majorana_matrix, majorana_constant = quad_ham.majorana_form()
canonical = basis_change @ majorana_matrix @ basis_change.T
zero = np.zeros((3, 3))
diagonal = np.diag(orbital_energies)
expected = np.block([[zero, diagonal], [-diagonal, zero]])
np.testing.assert_allclose(orbital_energies, np.sort(orbital_energies))
np.testing.assert_allclose(canonical, expected, atol=1e-7)
np.testing.assert_allclose(
transformed_constant,
majorana_constant - 0.5 * np.sum(orbital_energies))
# confirm eigenvalues match with Jordan-Wigner transformed Hamiltonian
hamiltonian_jw = (QubitConverter(mapper=JordanWignerMapper()).convert(
quad_ham.to_fermionic_op()).primitive.to_matrix())
eigs, _ = np.linalg.eigh(hamiltonian_jw)
expected_eigs = np.array([
np.sum(orbital_energies[list(occupied_orbitals)]) +
transformed_constant for occupied_orbitals in [(), (0, ), (
1, ), (2, ), (0, 1), (0, 2), (1, 2), (0, 1, 2)]
])
np.testing.assert_allclose(np.sort(eigs),
np.sort(expected_eigs),
atol=1e-7)
def test_diagonalizing_bogoliubov_transform_particle_number_conserving(self, n_orbitals):
"""Test diagonalizing Bogoliubov transform, particle-number-conserving case."""
hermitian_part = random_hermitian(n_orbitals).data
constant = np.random.uniform(-10, 10)
quad_ham = QuadraticHamiltonian(hermitian_part, constant=constant)
(
transformation_matrix,
orbital_energies,
transformed_constant,
) = quad_ham.diagonalizing_bogoliubov_transform()
diagonalized = transformation_matrix @ hermitian_part.T @ transformation_matrix.T.conj()
np.testing.assert_allclose(orbital_energies, np.sort(orbital_energies))
np.testing.assert_allclose(diagonalized, np.diag(orbital_energies), atol=1e-7)
np.testing.assert_allclose(transformed_constant, constant)
def test_fermionic_op(self):
"""Test conversion to FermionicOp."""
hermitian_part = np.array([[1, 2j], [-2j, 3]])
antisymmetric_part = np.array([[0, 4j], [-4j, 0]])
constant = 5.0
quad_ham = QuadraticHamiltonian(hermitian_part, antisymmetric_part, constant)
fermionic_op = quad_ham.to_fermionic_op()
expected_terms = [
("NI", 1.0),
("IN", 3.0),
("+-", 2j),
("-+", 2j),
("++", 4j),
("--", 4j),
("II", 5.0),
]
expected_op = FermionicOp(expected_terms)
matrix = fermionic_op.to_matrix(sparse=False)
expected_matrix = expected_op.to_matrix(sparse=False)
np.testing.assert_allclose(matrix, expected_matrix)
def test_conserves_particle_number(self):
"""Test particle number conservation predicate."""
hermitian_part = np.eye(2)
antisymmetric_part = np.array([[0, 1], [-1, 0]])
quad_ham = QuadraticHamiltonian(hermitian_part)
assert quad_ham.conserves_particle_number()
quad_ham = QuadraticHamiltonian(hermitian_part, antisymmetric_part)
assert not quad_ham.conserves_particle_number()
def test_validate(self):
"""Test input validation."""
mat = np.array([[1, 2], [3, 4]])
_ = QuadraticHamiltonian(hermitian_part=mat, antisymmetric_part=None, validate=False)
with self.assertRaisesRegex(ValueError, "Hermitian"):
_ = QuadraticHamiltonian(hermitian_part=mat, antisymmetric_part=None)
with self.assertRaisesRegex(ValueError, "Antisymmetric"):
_ = QuadraticHamiltonian(hermitian_part=None, antisymmetric_part=mat)
hermitian_part = np.array([[1, 2j], [-2j, 3]])
antisymmetric_part = np.array([[0, 4, 0], [-4, 0, 4], [0, -4, 0]])
with self.assertRaisesRegex(ValueError, "same shape"):
_ = QuadraticHamiltonian(hermitian_part, antisymmetric_part)
with self.assertRaisesRegex(ValueError, "num_modes"):
_ = QuadraticHamiltonian(hermitian_part, num_modes=5)
with self.assertRaisesRegex(ValueError, "num_modes"):
_ = QuadraticHamiltonian(antisymmetric_part=antisymmetric_part, num_modes=5)