def __init__(self, operator, k=1, aux_operators=None):
"""Constructor.
Args:
operator (MatrixOperator): instance
k (int): How many eigenvalues are to be computed
aux_operators (list[MatrixOperator]): Auxiliary operators
to be evaluated at each eigenvalue
"""
validate(locals(), self._INPUT_SCHEMA)
super().__init__()
self._operator = op_converter.to_matrix_operator(operator)
if aux_operators is None:
self._aux_operators = []
else:
aux_operators = \
[aux_operators] if not isinstance(aux_operators, list) else aux_operators
self._aux_operators = \
[op_converter.to_matrix_operator(aux_op) for aux_op in aux_operators]
self._k = k
if self._k > self._operator.matrix.shape[0]:
self._k = self._operator.matrix.shape[0]
logger.debug(
"WARNING: Asked for %s eigenvalues but max possible is %s.", k,
self._k)
self._ret = {}
def __init__(self,
operator: BaseOperator,
k: int = 1,
aux_operators: Optional[List[BaseOperator]] = None) -> None:
"""Constructor.
Args:
operator: instance
k: How many eigenvalues are to be computed, has a min. value of 1.
aux_operators: Auxiliary operators
to be evaluated at each eigenvalue
"""
validate_min('k', k, 1)
super().__init__()
self._operator = op_converter.to_matrix_operator(operator)
if aux_operators is None:
self._aux_operators = []
else:
aux_operators = \
[aux_operators] if not isinstance(aux_operators, list) else aux_operators
self._aux_operators = \
[op_converter.to_matrix_operator(aux_op) for aux_op in aux_operators]
self._k = k
if self._k > self._operator.matrix.shape[0]:
self._k = self._operator.matrix.shape[0]
logger.debug(
"WARNING: Asked for %s eigenvalues but max possible is %s.", k,
self._k)
self._ret = {}
def test_bksf_mapping(self):
"""Test bksf mapping.
The spectrum of bksf mapping should be half of jordan wigner mapping.
"""
driver = PySCFDriver(atom='H .0 .0 0.7414; H .0 .0 .0',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
molecule = driver.run()
fer_op = FermionicOperator(h1=molecule.one_body_integrals,
h2=molecule.two_body_integrals)
jw_op = fer_op.mapping('jordan_wigner')
bksf_op = fer_op.mapping('bksf')
jw_op = op_converter.to_matrix_operator(jw_op)
bksf_op = op_converter.to_matrix_operator(bksf_op)
jw_eigs = np.linalg.eigvals(jw_op.matrix.toarray())
bksf_eigs = np.linalg.eigvals(bksf_op.matrix.toarray())
jw_eigs = np.sort(np.around(jw_eigs.real, 6))
bksf_eigs = np.sort(np.around(bksf_eigs.real, 6))
overlapped_spectrum = np.sum(np.isin(jw_eigs, bksf_eigs))
self.assertEqual(overlapped_spectrum, jw_eigs.size // 2)
def _config_the_best_mode(self, operator, backend):
if not isinstance(operator, (WeightedPauliOperator, MatrixOperator,
TPBGroupedWeightedPauliOperator)):
logger.debug("Unrecognized operator type, skip auto conversion.")
return operator
ret_op = operator
if not is_statevector_backend(backend) and not (
is_aer_provider(backend)
and self._quantum_instance.run_config.shots == 1):
if isinstance(operator, (WeightedPauliOperator, MatrixOperator)):
logger.debug(
"When running with Qasm simulator, grouped pauli can "
"save number of measurements. "
"We convert the operator into grouped ones.")
ret_op = op_converter.to_tpb_grouped_weighted_pauli_operator(
operator, TPBGroupedWeightedPauliOperator.sorted_grouping)
else:
if not is_aer_provider(backend):
if not isinstance(operator, MatrixOperator):
logger.info(
"When running with non-Aer statevector simulator, "
"represent operator as a matrix could "
"achieve the better performance. We convert "
"the operator to matrix.")
ret_op = op_converter.to_matrix_operator(operator)
else:
if not isinstance(operator, WeightedPauliOperator):
logger.info("When running with Aer simulator, "
"represent operator as weighted paulis could "
"achieve the better performance. We convert "
"the operator to weighted paulis.")
ret_op = op_converter.to_weighted_pauli_operator(operator)
return ret_op
def test_hf_value(self, mapping):
try:
driver = PySCFDriver(atom='Li .0 .0 .0; H .0 .0 1.6',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
qmolecule = driver.run()
core = Hamiltonian(transformation=TransformationType.FULL,
qubit_mapping=mapping,
two_qubit_reduction=False,
freeze_core=False,
orbital_reduction=[])
qubit_op, _ = core.run(qmolecule)
qubit_op = op_converter.to_matrix_operator(qubit_op)
hf = HartreeFock(qubit_op.num_qubits,
core.molecule_info['num_orbitals'],
core.molecule_info['num_particles'], mapping.value,
False)
qc = hf.construct_circuit('vector')
hf_energy = qubit_op.evaluate_with_statevector(
qc)[0].real + core._nuclear_repulsion_energy
self.assertAlmostEqual(qmolecule.hf_energy, hf_energy, places=8)
def test_to_weighted_pauli_operator(self):
""" to weighted pauli operator """
mat_op = op_converter.to_matrix_operator(self.pauli_op)
pauli_op = op_converter.to_weighted_pauli_operator(mat_op)
pauli_op.rounding(8)
self.pauli_op.rounding(8)
self.assertEqual(pauli_op, self.pauli_op)
def output_dressed_ham(self):
i = 0
term_sums = [0] * 4**self.num_qubits
sum_term = self.zero_term
other_sum_term = self.zero_term
for term in self.ham_term_list:
for descendant in term['descendants']:
weight, pauli, name = split_into_paulis(descendant)
term_sums[int(base_4_map(
name[0]))] = np.real(term_sums[int(base_4_map(
name[0]))]) + np.real(weight[0] * self.constants[i])
other_sum_term = other_sum_term + np.real(
weight[0] * self.constants[i]) * pauli[0]
i = i + 1
for i, entry in enumerate(term_sums):
if abs(entry) > 0.000001:
pauli_num = quaternary(i)
pauli_name = create_term(pauli_num, self.num_qubits)
pauli = Pauli.from_label(pauli_name)
wpauli = WeightedPauliOperator.from_list(paulis=[pauli])
sum_term = entry * wpauli + sum_term
print(sum_term.print_details())
mat = to_matrix_operator(sum_term)
print(mat.print_details())
#mat_2 = to_matrix_operator(other_sum_term)
#print(mat_2.print_details())
print(term_sums)
def lih(dist=1.5):
mol = PySCFDriver(atom=
'H 0.0 0.0 0.0;'\
'Li 0.0 0.0 {}'.format(dist), unit=UnitsType.ANGSTROM, charge=0,
spin=0, basis='sto-3g')
mol = mol.run()
freeze_list = [0]
remove_list = [-3, -2]
repulsion_energy = mol.nuclear_repulsion_energy
num_particles = mol.num_alpha + mol.num_beta
num_spin_orbitals = mol.num_orbitals * 2
remove_list = [x % mol.num_orbitals for x in remove_list]
freeze_list = [x % mol.num_orbitals for x in freeze_list]
remove_list = [x - len(freeze_list) for x in remove_list]
remove_list += [
x + mol.num_orbitals - len(freeze_list) for x in remove_list
]
freeze_list += [x + mol.num_orbitals for x in freeze_list]
ferOp = FermionicOperator(h1=mol.one_body_integrals,
h2=mol.two_body_integrals)
ferOp, energy_shift = ferOp.fermion_mode_freezing(freeze_list)
num_spin_orbitals -= len(freeze_list)
num_particles -= len(freeze_list)
ferOp = ferOp.fermion_mode_elimination(remove_list)
num_spin_orbitals -= len(remove_list)
qubitOp = ferOp.mapping(map_type='parity', threshold=0.00000001)
qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles)
shift = energy_shift + repulsion_energy
cHam = op_converter.to_matrix_operator(qubitOp)
cHam = cHam.dense_matrix + shift * numpy.identity(16)
return cHam
def _run(self):
evo_time = 1
# get the groundtruth via simple matrix * vector
state_out_exact = op_converter.to_matrix_operator(
self._operator).evolve(
self._initial_state.construct_circuit('vector'), evo_time,
None, 0)
qr = QuantumRegister(self._operator.num_qubits, name='q')
circuit = self._initial_state.construct_circuit('circuit', qr)
circuit += self._operator.evolve(None,
evo_time,
None,
1,
quantum_registers=qr,
expansion_mode='suzuki',
expansion_order=self._expansion_order)
result = self._quantum_instance.execute(circuit)
state_out_dynamics = np.asarray(result.get_statevector(circuit))
self._ret['score'] = state_fidelity(state_out_exact,
state_out_dynamics)
return self._ret
def operator(self, operator: BaseOperator) -> None:
""" set operator """
self._in_operator = operator
if operator is None:
self._operator = None
else:
self._operator = op_converter.to_matrix_operator(operator)
self._check_set_k()
def aux_operators(self, aux_operators: List[BaseOperator]) -> None:
""" set aux operators """
self._in_aux_operators = aux_operators
if aux_operators is None:
self._aux_operators = []
else:
aux_operators = \
[aux_operators] if not isinstance(aux_operators, list) else aux_operators
self._aux_operators = \
[op_converter.to_matrix_operator(aux_op) for aux_op in aux_operators]
def test_evolve(self, expansion_mode, evo_time, num_time_slices):
expansion_orders = [1, 2, 3, 4] if expansion_mode == 'suzuki' else [1]
num_qubits = 2
paulis = [
Pauli.from_label(pauli_label)
for pauli_label in itertools.product('IXYZ', repeat=num_qubits)
]
weights = np.random.random(len(paulis))
pauli_op = WeightedPauliOperator.from_list(paulis, weights)
matrix_op = op_converter.to_matrix_operator(pauli_op)
state_in = Custom(num_qubits, state='random')
# get the exact state_out from raw matrix multiplication
state_out_exact = matrix_op.evolve(
state_in=state_in.construct_circuit('vector'),
evo_time=evo_time,
num_time_slices=0)
# self.log.debug('exact:\n{}'.format(state_out_exact))
self.log.debug('Under {} expansion mode:'.format(expansion_mode))
for expansion_order in expansion_orders:
# assure every time the operator from the original one
if expansion_mode == 'suzuki':
self.log.debug(
'With expansion order {}:'.format(expansion_order))
state_out_matrix = matrix_op.evolve(
state_in=state_in.construct_circuit('vector'),
evo_time=evo_time,
num_time_slices=num_time_slices,
expansion_mode=expansion_mode,
expansion_order=expansion_order)
quantum_registers = QuantumRegister(pauli_op.num_qubits, name='q')
qc = QuantumCircuit(quantum_registers)
qc += state_in.construct_circuit('circuit', quantum_registers)
qc += pauli_op.copy().evolve(
evo_time=evo_time,
num_time_slices=num_time_slices,
quantum_registers=quantum_registers,
expansion_mode=expansion_mode,
expansion_order=expansion_order,
)
state_out_circuit = self.quantum_instance_statevector.execute(
qc).get_statevector(qc)
self.log.debug(
'The fidelity between exact and matrix: {}'.format(
state_fidelity(state_out_exact, state_out_matrix)))
self.log.debug(
'The fidelity between exact and circuit: {}'.format(
state_fidelity(state_out_exact, state_out_circuit)))
f_mc = state_fidelity(state_out_matrix, state_out_circuit)
self.log.debug(
'The fidelity between matrix and circuit: {}'.format(f_mc))
self.assertAlmostEqual(f_mc, 1)
def cost_operator_to_vec(C, offset=0):
"""Takes Qiskit WeightedPauliOperator
representing the NxN cost Hamiltonian and converts
it into a vector of length N of just the diagonal
elements. Verifies that C is real and diagonal.
"""
C_mat = to_matrix_operator(C)
m = C_mat.dense_matrix
m_diag = np.zeros(m.shape[0])
assert (m.shape[0] == m.shape[1])
for i in range(m.shape[0]):
for j in range(m.shape[1]):
if i != j:
assert (np.real(m[i][j]) == 0 and np.imag(m[i][j]) == 0)
else:
assert (np.imag(m[i][j]) == 0)
m_diag[i] = np.real(m[i][j])
return m_diag + offset
def h2(dist=0.75):
mol = PySCFDriver(atom=
'H 0.0 0.0 0.0;'\
'H 0.0 0.0 {}'.format(dist), unit=UnitsType.ANGSTROM, charge=0,
spin=0, basis='sto-3g')
mol = mol.run()
h1 = mol.one_body_integrals
h2 = mol.two_body_integrals
nuclear_repulsion_energy = mol.nuclear_repulsion_energy
num_particles = mol.num_alpha + mol.num_beta + 0
ferOp = FermionicOperator(h1=h1, h2=h2)
qubitOp = ferOp.mapping(map_type='parity', threshold=0.00000001)
qubitOp = Z2Symmetries.two_qubit_reduction(qubitOp, num_particles)
cHam = op_converter.to_matrix_operator(qubitOp)
cHam = cHam.dense_matrix + nuclear_repulsion_energy * numpy.identity(4)
return cHam
def test_to_matrix_operator(self):
""" to matrix operator """
pauli_op = op_converter.to_weighted_pauli_operator(self.mat_op)
mat_op = op_converter.to_matrix_operator(pauli_op)
diff = float(np.sum(np.abs(self.mat_op.matrix - mat_op.matrix)))
self.assertAlmostEqual(0, diff, places=8)
