def transform_interaction_operator(transformation: str,
input_operator: Union[str,
SymbolicOperator]):
"""Transform an interaction operator through either the Bravyi-Kitaev or Jordan-Wigner transformations.
The results are serialized into a JSON under the files: "transformed-operator.json" and "timing.json"
ARGS:
transformation (str): The transformation to use. Either "Jordan-Wigner" or "Bravyi-Kitaev"
input_operator (Union[str, SymbolicOperator]): The interaction operator to transform
"""
if isinstance(input_operator, str):
input_operator = load_interaction_operator(input_operator)
if transformation == "Jordan-Wigner":
transformation = jordan_wigner
elif transformation == "Bravyi-Kitaev":
input_operator = get_fermion_operator(input_operator)
transformation = bravyi_kitaev
else:
raise RuntimeError("Unrecognized transformation ", transformation)
start_time = time.time()
transformed_operator = transformation(input_operator)
walltime = time.time() - start_time
save_qubit_operator(transformed_operator, "transformed-operator.json")
save_timing(walltime, "timing.json")
def reorder_fermionic_modes(
interaction_operator: str, ordering: List
) -> InteractionOperator:
interaction_operator = load_interaction_operator(interaction_operator)
reordered_operator = _reorder_fermionic_modes(interaction_operator, ordering)
save_interaction_operator(reordered_operator, "reordered-operator.json")
def remove_inactive_orbitals(
interaction_operator: str,
n_active: Optional[int] = None,
n_core: Optional[int] = None,
):
interaction_operator = load_interaction_operator(interaction_operator)
frozen_operator = _remove_inactive_orbitals(
interaction_operator, n_active=n_active, n_core=n_core
)
save_interaction_operator(frozen_operator, "frozen-operator.json")
def get_one_qubit_hydrogen_hamiltonian(
interaction_operator: Union[InteractionOperator, str]
):
"""Generate a one qubit H2 hamiltonian from a corresponding interaction operator.
Original H2 hamiltonian will be reduced to a 2 x 2 matrix defined on a subspace
spanned by |0011> and |1100> and expanded in terms of I, X, Y, and Z matrices
Args:
interaction_operator: The input interaction operator
"""
if isinstance(interaction_operator, str):
interaction_operator = load_interaction_operator(interaction_operator)
fermion_h = get_fermion_operator(interaction_operator)
# H00
H00 = normal_ordered(FermionOperator("0 1") * fermion_h * FermionOperator("1^ 0^"))
H00 = H00.terms[()]
# H11
H11 = normal_ordered(FermionOperator("2 3") * fermion_h * FermionOperator("3^ 2^"))
H11 = H11.terms[()]
# H10
H10 = normal_ordered(FermionOperator("2 3") * fermion_h * FermionOperator("1^ 0^"))
H10 = H10.terms[()]
# H01
H01 = np.conj(H10)
one_qubit_h_matrix = np.array([[H00, H01], [H10, H11]])
pauli_x = np.array([[0.0, 1.0], [1.0, 0.0]])
pauli_y = np.array([[0.0, -1.0j], [1.0j, 0.0]])
pauli_z = np.array([[1.0, 0.0], [0.0, -1.0]])
r_id = 0.5 * np.trace(one_qubit_h_matrix)
r_x = 0.5 * np.trace(one_qubit_h_matrix @ pauli_x)
r_y = 0.5 * np.trace(one_qubit_h_matrix @ pauli_y)
r_z = 0.5 * np.trace(one_qubit_h_matrix @ pauli_z)
one_qubit_h = (
r_id * QubitOperator("")
+ r_x * QubitOperator("X0")
+ r_y * QubitOperator("Y0")
+ r_z * QubitOperator("Z0")
)
save_qubit_operator(one_qubit_h, "qubit-operator.json")
def get_diagonal_component(interaction_operator: Union[InteractionOperator,
str]):
"""Get the diagonal component and remainder of an input interaction operator. Outputs are serialized to JSON
under the files: "diagonal-operator.json" and "remainder-operator.json"
ARGS:
interaction_operator (Union[InteractionOperator, str]): The input interaction operator
"""
if isinstance(interaction_operator, str):
interaction_operator = load_interaction_operator(interaction_operator)
diagonal_operator, remainder_operator = _get_diagonal_component(
interaction_operator)
save_interaction_operator(diagonal_operator, "diagonal-operator.json")
save_interaction_operator(remainder_operator, "remainder-operator.json")
def get_one_qubit_hydrogen_hamiltonian(
interaction_operator: Union[InteractionOperator, str]):
"""Generate a one qubit H2 hamiltonian from a corresponding interaction operator.
Original H2 hamiltonian will be reduced to a 2 x 2 matrix defined on a subspace spanned
by |0011> and |1100> and expanded in terms of I, X, Y, and Z matrices
ARGS:
interaction_operator (Union[InteractionOperator, str]): The input interaction operator
"""
if isinstance(interaction_operator, str):
interaction_operator = load_interaction_operator(interaction_operator)
fermion_h = get_fermion_operator(interaction_operator)
# H00
H00 = normal_ordered(
FermionOperator('0 1') * fermion_h * FermionOperator('1^ 0^'))
H00 = H00.terms[()]
# H11
H11 = normal_ordered(
FermionOperator('2 3') * fermion_h * FermionOperator('3^ 2^'))
H11 = H11.terms[()]
# H10
H10 = normal_ordered(
FermionOperator('2 3') * fermion_h * FermionOperator('1^ 0^'))
H10 = H10.terms[()]
# H01
H01 = np.conj(H10)
one_qubit_h_matrix = np.array([[H00, H01], [H10, H11]])
pauli_x = np.array([[0., 1.], [1., 0.]])
pauli_y = np.array([[0., -1.j], [1.j, 0.]])
pauli_z = np.array([[1., 0.], [0., -1.]])
r_id = 0.5 * np.trace(one_qubit_h_matrix)
r_x = 0.5 * np.trace(one_qubit_h_matrix @ pauli_x)
r_y = 0.5 * np.trace(one_qubit_h_matrix @ pauli_y)
r_z = 0.5 * np.trace(one_qubit_h_matrix @ pauli_z)
one_qubit_h = r_id * QubitOperator('') + r_x * QubitOperator(
'X0') + r_y * QubitOperator('Y0') + r_z * QubitOperator('Z0')
save_qubit_operator(one_qubit_h, 'qubit-operator.json')
([0.5, 0.3, 0.2], 2, [1, 1, 0]),
],
)
def test_scale_and_discretize(values, total, expected_result):
assert scale_and_discretize(values, total) == expected_result
# Hamiltonians and energies from Psi4 H2 minimal basis
# first one is RHF, second one is H2- doublet with ROHF
@pytest.mark.parametrize(
"hamiltonian, ref_energy, nalpha",
[
(
load_interaction_operator(
pkg_resources.resource_filename(
"zquantum.core.testing", "hamiltonian_H2_minimal_basis.json"
)
),
-0.8543376267387818,
1,
),
(
load_interaction_operator(
pkg_resources.resource_filename(
"zquantum.core.testing",
"hamiltonian_H2_minus_ROHF_minimal_basis.json",
)
),
-0.6857403043904364,
2,
),
([0.5, 0.3, 0.2], 2, [1, 1, 0]),
],
)
def test_scale_and_discretize(values, total, expected_result):
assert scale_and_discretize(values, total) == expected_result
# Hamiltonians and energies from Psi4 H2 minimal basis
# first one is RHF, second one is H2- doublet with ROHF
@pytest.mark.parametrize(
"hamiltonian, ref_energy, nalpha",
[
(
load_interaction_operator(
os.path.join(
os.path.dirname(__file__),
"testing",
"hamiltonian_H2_minimal_basis.json",
)),
-0.8543376267387818,
1,
),
(
load_interaction_operator(
os.path.join(
os.path.dirname(__file__),
"testing",
"hamiltonian_H2_minus_ROHF_minimal_basis.json",
)),
-0.6857403043904364,
2,
),