def test_backend_change(self, user_expectation):
"""Test that VQE works when backend changes."""
vqe = VQE(
operator=self.h2_op,
var_form=TwoLocal(rotation_blocks=['ry', 'rz'],
entanglement_blocks='cz'),
optimizer=SLSQP(maxiter=2),
expectation=user_expectation,
quantum_instance=BasicAer.get_backend('statevector_simulator'))
result0 = vqe.run()
if user_expectation is not None:
with self.subTest('User expectation kept.'):
self.assertEqual(vqe.expectation, user_expectation)
else:
with self.subTest('Expectation created.'):
self.assertIsInstance(vqe.expectation, ExpectationBase)
try:
vqe.set_backend(BasicAer.get_backend('qasm_simulator'))
except Exception as ex: # pylint: disable=broad-except
self.fail("Failed to change backend. Error: '{}'".format(str(ex)))
return
result1 = vqe.run()
if user_expectation is not None:
with self.subTest(
'Change backend with user expectation, it is kept.'):
self.assertEqual(vqe.expectation, user_expectation)
else:
with self.subTest(
'Change backend without user expectation, one created.'):
self.assertIsInstance(vqe.expectation, ExpectationBase)
with self.subTest('Check results.'):
self.assertEqual(len(result0.optimal_point),
len(result1.optimal_point))
def test_vqe_mes(self):
""" Test vqe minimum eigen solver interface """
ansatz = TwoLocal(rotation_blocks=['ry', 'rz'],
entanglement_blocks='cz')
vqe = VQE(var_form=ansatz, optimizer=COBYLA())
vqe.set_backend(BasicAer.get_backend('statevector_simulator'))
result = vqe.compute_minimum_eigenvalue(self.qubit_op)
self.assertAlmostEqual(result.eigenvalue.real, -1.85727503, places=5)
class TestAppMGSE(QiskitChemistryTestCase):
"""Test molecular ground state energy application """
def setUp(self):
super().setUp()
try:
self.driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.735',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
self.npme = NumPyMinimumEigensolver()
self.vqe = VQE(var_form=TwoLocal(rotation_blocks='ry', entanglement_blocks='cz'))
self.vqe.set_backend(BasicAer.get_backend('statevector_simulator'))
self.reference_energy = -1.137306
def test_mgse_npme(self):
""" Test Molecular Ground State Energy NumPy classical solver """
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(self.driver, self.npme)
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
formatted = result.formatted
# Check formatted output conforms, some substrings to avoid numbers whose digits may
# vary slightly
self.assertEqual(len(formatted), 19)
self.assertEqual(formatted[0], '=== GROUND STATE ENERGY ===')
self.assertEqual(formatted[4], ' - frozen energy part: 0.0')
self.assertEqual(formatted[5], ' - particle hole part: 0.0')
self.assertEqual(formatted[7][0:44], '> Total ground state energy (Hartree): -1.13')
self.assertEqual(formatted[8],
' Measured:: # Particles: 2.000 S: 0.000 S^2: 0.000 M: 0.00000')
self.assertEqual(formatted[10], '=== DIPOLE MOMENT ===')
self.assertEqual(formatted[14], ' - frozen energy part: [0.0 0.0 0.0]')
self.assertEqual(formatted[15], ' - particle hole part: [0.0 0.0 0.0]')
self.assertEqual(formatted[18], ' (debye): [0.0 0.0 0.0] Total: 0.')
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_vqe(self):
""" Test Molecular Ground State Energy VQE solver """
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(self.driver, self.vqe)
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_solver(self):
""" Test Molecular Ground State Energy setting solver """
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(self.driver)
with self.assertRaises(QiskitChemistryError):
_ = mgse.compute_energy()
mgse.solver = self.npme
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
mgse.solver = self.vqe
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_callback_ipqe(self):
""" Callback test setting up Hartree Fock with IQPE """
def cb_create_solver(num_particles, num_orbitals,
qubit_mapping, two_qubit_reduction, z2_symmetries):
state_in = HartreeFock(num_orbitals, num_particles, qubit_mapping,
two_qubit_reduction, z2_symmetries.sq_list)
iqpe = IQPE(None, state_in, num_time_slices=1, num_iterations=6,
expansion_mode='suzuki', expansion_order=2,
shallow_circuit_concat=True)
iqpe.quantum_instance = QuantumInstance(BasicAer.get_backend('qasm_simulator'),
shots=100)
return iqpe
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(cb_create_solver)
np.testing.assert_approx_equal(result.energy, self.reference_energy, significant=2)
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_callback_vqe_uccsd(self):
""" Callback test setting up Hartree Fock with UCCSD and VQE """
def cb_create_solver(num_particles, num_orbitals,
qubit_mapping, two_qubit_reduction, z2_symmetries):
initial_state = HartreeFock(num_orbitals, num_particles, qubit_mapping,
two_qubit_reduction, z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(var_form=var_form, optimizer=SLSQP(maxiter=500))
vqe.quantum_instance = BasicAer.get_backend('statevector_simulator')
return vqe
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(cb_create_solver)
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_callback(self):
""" Callback testing """
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(lambda *args: NumPyMinimumEigensolver())
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
result = mgse.compute_energy(lambda *args: self.vqe)
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_default_solver(self):
""" Callback testing using default solver """
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(mgse.get_default_solver(
BasicAer.get_backend('statevector_simulator')))
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
q_inst = QuantumInstance(BasicAer.get_backend('statevector_simulator'))
result = mgse.compute_energy(mgse.get_default_solver(q_inst))
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_callback_vqe_uccsd_z2(self):
""" Callback test setting up Hartree Fock with UCCSD and VQE, plus z2 symmetries """
def cb_create_solver(num_particles, num_orbitals,
qubit_mapping, two_qubit_reduction, z2_symmetries):
initial_state = HartreeFock(num_orbitals, num_particles, qubit_mapping,
two_qubit_reduction, z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(var_form=var_form, optimizer=SLSQP(maxiter=500))
vqe.quantum_instance = BasicAer.get_backend('statevector_simulator')
return vqe
driver = PySCFDriver(atom='Li .0 .0 -0.8; H .0 .0 0.8')
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(driver, qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False, freeze_core=True,
z2symmetry_reduction='auto')
result = mgse.compute_energy(cb_create_solver)
self.assertAlmostEqual(result.energy, -7.882, places=3)
warnings.filterwarnings('always', category=DeprecationWarning)
def test_mgse_callback_vqe_uccsd_z2_nosymm(self):
""" This time we reduce the operator so it has symmetries left. Whether z2 symmetry
reduction is set to auto, or left turned off, the results should be same. We
explicitly check the Z2 symmetry to ensure it empty and use classical solver
to ensure the operators via the subsequent result computation are correct. """
z2_symm = None
def cb_create_solver(num_particles, num_orbitals,
qubit_mapping, two_qubit_reduction, z2_symmetries):
nonlocal z2_symm
z2_symm = z2_symmetries
return NumPyMinimumEigensolver()
driver = PySCFDriver(atom='Li .0 .0 -0.8; H .0 .0 0.8')
warnings.filterwarnings('ignore', category=DeprecationWarning)
mgse = MolecularGroundStateEnergy(driver, qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True, freeze_core=True,
orbital_reduction=[-3, -2],
z2symmetry_reduction='auto')
result = mgse.compute_energy(cb_create_solver)
# Check a couple of values are as expected, energy for main operator and number of
# particles and dipole from auxiliary operators.
self.assertEqual(z2_symm.is_empty(), True)
self.assertAlmostEqual(result.energy, -7.881, places=3)
self.assertAlmostEqual(result.num_particles, 2)
self.assertAlmostEqual(result.total_dipole_moment_in_debye, 4.667, places=3)
# Run with no symmetry reduction, which should match the prior result since there
# are no symmetries to be found.
mgse1 = MolecularGroundStateEnergy(driver, qubit_mapping=QubitMappingType.PARITY,
two_qubit_reduction=True, freeze_core=True,
orbital_reduction=[-3, -2])
result1 = mgse1.compute_energy(cb_create_solver)
self.assertEqual(z2_symm.is_empty(), True)
self.assertEqual(str(result), str(result1)) # Compare string form of results
warnings.filterwarnings('always', category=DeprecationWarning)
def test_vqe_mes(self):
""" Test vqe minimum eigen solver interface """
vqe = VQE(var_form=RY(self.qubit_op.num_qubits, depth=3), optimizer=COBYLA())
vqe.set_backend(BasicAer.get_backend('statevector_simulator'))
result = vqe.compute_minimum_eigenvalue(self.qubit_op)
self.assertAlmostEqual(result.eigenvalue.real, -1.85727503, places=5)
class TestAppMGSE(QiskitChemistryTestCase):
"""Test molecular ground state energy application """
def setUp(self):
super().setUp()
try:
self.driver = PySCFDriver(atom='H .0 .0 .0; H .0 .0 0.735',
unit=UnitsType.ANGSTROM,
charge=0,
spin=0,
basis='sto3g')
except QiskitChemistryError:
self.skipTest('PYSCF driver does not appear to be installed')
self.npme = NumPyMinimumEigensolver()
self.vqe = VQE(
var_form=TwoLocal(rotation_blocks='ry', entanglement_blocks='cz'))
self.vqe.set_backend(BasicAer.get_backend('statevector_simulator'))
self.reference_energy = -1.137306
def test_mgse_npme(self):
""" Test Molecular Ground State Energy NumPy classical solver """
mgse = MolecularGroundStateEnergy(self.driver, self.npme)
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
formatted = result.formatted
# Check formatted output conforms, some substrings to avoid numbers whose digits may
# vary slightly
self.assertEqual(len(formatted), 19)
self.assertEqual(formatted[0], '=== GROUND STATE ENERGY ===')
self.assertEqual(formatted[4], ' - frozen energy part: 0.0')
self.assertEqual(formatted[5], ' - particle hole part: 0.0')
self.assertEqual(formatted[7][0:44],
'> Total ground state energy (Hartree): -1.13')
self.assertEqual(
formatted[8],
' Measured:: # Particles: 2.000 S: 0.000 S^2: 0.000 M: 0.00000')
self.assertEqual(formatted[10], '=== DIPOLE MOMENT ===')
self.assertEqual(formatted[14],
' - frozen energy part: [0.0 0.0 0.0]')
self.assertEqual(formatted[15],
' - particle hole part: [0.0 0.0 0.0]')
self.assertEqual(formatted[18],
' (debye): [0.0 0.0 0.0] Total: 0.')
def test_mgse_vqe(self):
""" Test Molecular Ground State Energy VQE solver """
mgse = MolecularGroundStateEnergy(self.driver, self.vqe)
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
def test_mgse_solver(self):
""" Test Molecular Ground State Energy setting solver """
mgse = MolecularGroundStateEnergy(self.driver)
with self.assertRaises(QiskitChemistryError):
_ = mgse.compute_energy()
mgse.solver = self.npme
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
mgse.solver = self.vqe
result = mgse.compute_energy()
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
def test_mgse_callback_ipqe(self):
""" Callback test setting up Hartree Fock with IQPE """
def cb_create_solver(num_particles, num_orbitals, qubit_mapping,
two_qubit_reduction, z2_symmetries):
state_in = HartreeFock(num_orbitals, num_particles, qubit_mapping,
two_qubit_reduction, z2_symmetries.sq_list)
iqpe = IQPE(None,
state_in,
num_time_slices=1,
num_iterations=6,
expansion_mode='suzuki',
expansion_order=2,
shallow_circuit_concat=True)
iqpe.quantum_instance = QuantumInstance(
BasicAer.get_backend('qasm_simulator'), shots=100)
return iqpe
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(cb_create_solver)
np.testing.assert_approx_equal(result.energy,
self.reference_energy,
significant=2)
def test_mgse_callback_vqe_uccsd(self):
""" Callback test setting up Hartree Fock with UCCSD and VQE """
def cb_create_solver(num_particles, num_orbitals, qubit_mapping,
two_qubit_reduction, z2_symmetries):
initial_state = HartreeFock(num_orbitals, num_particles,
qubit_mapping, two_qubit_reduction,
z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(var_form=var_form, optimizer=SLSQP(maxiter=500))
vqe.quantum_instance = BasicAer.get_backend(
'statevector_simulator')
return vqe
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(cb_create_solver)
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
def test_mgse_callback(self):
""" Callback testing """
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(lambda *args: NumPyMinimumEigensolver())
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
result = mgse.compute_energy(lambda *args: self.vqe)
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
def test_mgse_default_solver(self):
""" Callback testing using default solver """
mgse = MolecularGroundStateEnergy(self.driver)
result = mgse.compute_energy(
mgse.get_default_solver(
BasicAer.get_backend('statevector_simulator')))
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
q_inst = QuantumInstance(BasicAer.get_backend('statevector_simulator'))
result = mgse.compute_energy(mgse.get_default_solver(q_inst))
self.assertAlmostEqual(result.energy, self.reference_energy, places=5)
def test_mgse_callback_vqe_uccsd_z2(self):
""" Callback test setting up Hartree Fock with UCCSD and VQE, plus z2 symmetries """
def cb_create_solver(num_particles, num_orbitals, qubit_mapping,
two_qubit_reduction, z2_symmetries):
initial_state = HartreeFock(num_orbitals, num_particles,
qubit_mapping, two_qubit_reduction,
z2_symmetries.sq_list)
var_form = UCCSD(num_orbitals=num_orbitals,
num_particles=num_particles,
initial_state=initial_state,
qubit_mapping=qubit_mapping,
two_qubit_reduction=two_qubit_reduction,
z2_symmetries=z2_symmetries)
vqe = VQE(var_form=var_form, optimizer=SLSQP(maxiter=500))
vqe.quantum_instance = BasicAer.get_backend(
'statevector_simulator')
return vqe
driver = PySCFDriver(atom='Li .0 .0 -0.8; H .0 .0 0.8')
mgse = MolecularGroundStateEnergy(
driver,
qubit_mapping=QubitMappingType.JORDAN_WIGNER,
two_qubit_reduction=False,
freeze_core=True,
z2symmetry_reduction='auto')
result = mgse.compute_energy(cb_create_solver)
self.assertAlmostEqual(result.energy, -7.882, places=3)
