class InteractionRDMTest(unittest.TestCase):
def setUp(self):
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
basis = 'sto-3g'
multiplicity = 1
filename = os.path.join(THIS_DIRECTORY, 'data',
'H2_sto-3g_singlet_0.7414')
self.molecule = MolecularData(geometry,
basis,
multiplicity,
filename=filename)
self.molecule.load()
self.cisd_energy = self.molecule.cisd_energy
self.rdm = self.molecule.get_molecular_rdm()
self.hamiltonian = self.molecule.get_molecular_hamiltonian()
def test_get_qubit_expectations(self):
qubit_operator = jordan_wigner(self.hamiltonian)
qubit_expectations = self.rdm.get_qubit_expectations(qubit_operator)
test_energy = 0.0
for qubit_term in qubit_expectations.terms:
term_coefficient = qubit_operator.terms[qubit_term]
test_energy += (term_coefficient *
qubit_expectations.terms[qubit_term])
self.assertLess(abs(test_energy - self.cisd_energy), EQ_TOLERANCE)
def test_get_qubit_expectations_nonmolecular_term(self):
with self.assertRaises(InteractionRDMError):
self.rdm.get_qubit_expectations(QubitOperator('X1 X2 X3 X4 Y6'))
def test_get_qubit_expectations_through_expectation_method(self):
qubit_operator = jordan_wigner(self.hamiltonian)
test_energy = self.rdm.expectation(qubit_operator)
self.assertLess(abs(test_energy - self.cisd_energy), EQ_TOLERANCE)
def test_get_molecular_operator_expectation(self):
expectation = self.rdm.expectation(self.hamiltonian)
self.assertAlmostEqual(expectation, self.cisd_energy, places=7)
def test_expectation_bad_type(self):
with self.assertRaises(InteractionRDMError):
self.rdm.expectation(12)
def test_addition(self):
rdm2 = self.rdm + self.rdm
self.assertTrue(
numpy.array_equal(rdm2.one_body_tensor,
rdm2.n_body_tensors[(1, 0)]))
self.assertTrue(
numpy.array_equal(rdm2.two_body_tensor,
rdm2.n_body_tensors[(1, 1, 0, 0)]))
def setUp(self):
# Setup.
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
basis = 'sto-3g'
multiplicity = 1
filename = os.path.join(THIS_DIRECTORY, 'data',
'H2_sto-3g_singlet_0.7414')
molecule = MolecularData(
geometry, basis, multiplicity, filename=filename)
molecule.load()
self.n_fermions = molecule.n_electrons
self.n_orbitals = molecule.n_qubits
# Get molecular Hamiltonian.
self.molecular_hamiltonian = molecule.get_molecular_hamiltonian()
self.fci_rdm = molecule.get_molecular_rdm(use_fci=1)
def test_lih_tpdm_ab_build():
"""
Check if 2-RDM construction from pauli terms works for the ab block
"""
lih_file = os.path.join(DATA_DIRECTORY, "H1-Li1_sto-3g_singlet_1.45.hdf5")
molecule = MolecularData(filename=lih_file)
rdms = molecule.get_molecular_rdm(use_fci=True)
dim = molecule.n_qubits
d2aa, d2bb, d2ab = get_sz_spin_adapted(molecule.fci_two_rdm)
paulis_to_measure = pauli_terms_for_tpdm_ab(dim // 2)
pauli_to_coeff = {}
for term in paulis_to_measure:
# convert back to FermionOperator
qubit_op = pyquilpauli_to_qubitop(term_with_coeff(term, 1.0))
pauli_to_coeff[term.id()] = rdms.expectation(qubit_op)
tpdm_ab = pauli_to_tpdm_ab(dim // 2, pauli_to_coeff)
assert np.allclose(tpdm_ab, d2ab)
def test_h2_tpdm_build():
"""
Check if constructing the 2-RDM (full) works. This check uses openfermion
data and thus requires openfermion to be installed
"""
h2_file = os.path.join(DATA_DIRECTORY, "H2_sto-3g_singlet_0.7.hdf5")
molecule = MolecularData(filename=h2_file)
rdms = molecule.get_molecular_rdm(use_fci=True)
dim = molecule.n_qubits
paulis_to_measure = pauli_terms_for_tpdm(dim)
pauli_to_coeff = {}
for term in paulis_to_measure:
# convert back to FermionOperator
qubit_op = pyquilpauli_to_qubitop(term_with_coeff(term, 1.0))
pauli_to_coeff[term.id()] = rdms.expectation(qubit_op)
tpdm = pauli_to_tpdm(dim, pauli_to_coeff)
assert np.allclose(tpdm, molecule.fci_two_rdm)
def test_h2_spin_adapted_ab():
h2_file = os.path.join(DATA_DIRECTORY, "H2_sto-3g_singlet_0.7.hdf5")
molecule = MolecularData(filename=h2_file)
rdms = molecule.get_molecular_rdm(use_fci=True)
dim = molecule.n_qubits
paulis_to_measure = pauli_terms_for_tpdm(dim)
pauli_to_coeff = {}
for term in paulis_to_measure:
# convert back to FermionOperator
qubit_op = pyquilpauli_to_qubitop(term_with_coeff(term, 1.0))
pauli_to_coeff[term.id()] = rdms.expectation(qubit_op)
tpdm = pauli_to_tpdm(dim, pauli_to_coeff)
d2aa, d2bb, d2ab = get_sz_spin_adapted(tpdm)
paulis_to_measure_ab = pauli_terms_for_tpdm_ab(dim // 2)
pauli_to_coeff = {}
for term in paulis_to_measure_ab:
# convert back to FermionOperator
qubit_op = pyquilpauli_to_qubitop(term_with_coeff(term, 1.0))
pauli_to_coeff[term.id()] = rdms.expectation(qubit_op)
tpdm_ab = pauli_to_tpdm_ab(dim // 2, pauli_to_coeff)
assert np.allclose(d2ab, tpdm_ab)
class bravyi_kitaev_fastTransformTest(unittest.TestCase):
def setUp(self):
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
basis = 'sto-3g'
multiplicity = 1
filename = os.path.join(THIS_DIRECTORY, 'data',
'H2_sto-3g_singlet_0.7414')
self.molecule = MolecularData(geometry,
basis,
multiplicity,
filename=filename)
self.molecule.load()
# Get molecular Hamiltonian.
self.molecular_hamiltonian = self.molecule.get_molecular_hamiltonian()
# Get FCI RDM.
self.fci_rdm = self.molecule.get_molecular_rdm(use_fci=1)
# Get explicit coefficients.
self.nuclear_repulsion = self.molecular_hamiltonian.constant
self.one_body = self.molecular_hamiltonian.one_body_tensor
self.two_body = self.molecular_hamiltonian.two_body_tensor
# Get fermion Hamiltonian.
self.fermion_hamiltonian = normal_ordered(
get_fermion_operator(self.molecular_hamiltonian))
# Get qubit Hamiltonian.
self.qubit_hamiltonian = jordan_wigner(self.fermion_hamiltonian)
# Get the sparse matrix.
self.hamiltonian_matrix = get_sparse_operator(
self.molecular_hamiltonian)
def test_bad_input(self):
with self.assertRaises(TypeError):
_bksf.bravyi_kitaev_fast(FermionOperator())
def test_bravyi_kitaev_fast_edgeoperator_Bi(self):
# checking the edge operators
edge_matrix = numpy.triu(numpy.ones((4, 4)))
edge_matrix_indices = numpy.array(
numpy.nonzero(
numpy.triu(edge_matrix) - numpy.diag(numpy.diag(edge_matrix))))
correct_operators_b0 = ((0, 'Z'), (1, 'Z'), (2, 'Z'))
correct_operators_b1 = ((0, 'Z'), (3, 'Z'), (4, 'Z'))
correct_operators_b2 = ((1, 'Z'), (3, 'Z'), (5, 'Z'))
correct_operators_b3 = ((2, 'Z'), (4, 'Z'), (5, 'Z'))
qterm_b0 = QubitOperator(correct_operators_b0, 1)
qterm_b1 = QubitOperator(correct_operators_b1, 1)
qterm_b2 = QubitOperator(correct_operators_b2, 1)
qterm_b3 = QubitOperator(correct_operators_b3, 1)
self.assertTrue(
qterm_b0.isclose(_bksf.edge_operator_b(edge_matrix_indices, 0)))
self.assertTrue(
qterm_b1.isclose(_bksf.edge_operator_b(edge_matrix_indices, 1)))
self.assertTrue(
qterm_b2.isclose(_bksf.edge_operator_b(edge_matrix_indices, 2)))
self.assertTrue(
qterm_b3.isclose(_bksf.edge_operator_b(edge_matrix_indices, 3)))
def test_bravyi_kitaev_fast_edgeoperator_Aij(self):
# checking the edge operators
edge_matrix = numpy.triu(numpy.ones((4, 4)))
edge_matrix_indices = numpy.array(
numpy.nonzero(
numpy.triu(edge_matrix) - numpy.diag(numpy.diag(edge_matrix))))
correct_operators_a01 = ((0, 'X'), )
correct_operators_a02 = ((0, 'Z'), (1, 'X'))
correct_operators_a03 = ((0, 'Z'), (1, 'Z'), (2, 'X'))
correct_operators_a12 = ((0, 'Z'), (1, 'Z'), (3, 'X'))
correct_operators_a13 = ((0, 'Z'), (2, 'Z'), (3, 'Z'), (4, 'X'))
correct_operators_a23 = ((1, 'Z'), (2, 'Z'), (3, 'Z'), (4, 'Z'), (5,
'X'))
qterm_a01 = QubitOperator(correct_operators_a01, 1)
qterm_a02 = QubitOperator(correct_operators_a02, 1)
qterm_a03 = QubitOperator(correct_operators_a03, 1)
qterm_a12 = QubitOperator(correct_operators_a12, 1)
qterm_a13 = QubitOperator(correct_operators_a13, 1)
qterm_a23 = QubitOperator(correct_operators_a23, 1)
self.assertTrue(
qterm_a01.isclose(
_bksf.edge_operator_aij(edge_matrix_indices, 0, 1)))
self.assertTrue(
qterm_a02.isclose(
_bksf.edge_operator_aij(edge_matrix_indices, 0, 2)))
self.assertTrue(
qterm_a03.isclose(
_bksf.edge_operator_aij(edge_matrix_indices, 0, 3)))
self.assertTrue(
qterm_a12.isclose(
_bksf.edge_operator_aij(edge_matrix_indices, 1, 2)))
self.assertTrue(
qterm_a13.isclose(
_bksf.edge_operator_aij(edge_matrix_indices, 1, 3)))
self.assertTrue(
qterm_a23.isclose(
_bksf.edge_operator_aij(edge_matrix_indices, 2, 3)))
def test_bravyi_kitaev_fast_jw_number_operator(self):
# bksf algorithm allows for even number of particles. So, compare the
# spectrum of number operator from jordan-wigner and bksf algorithm
# to make sure half of the jordan-wigner number operator spectrum
# can be found in bksf number operator spectrum.
bravyi_kitaev_fast_n = _bksf.number_operator(
self.molecular_hamiltonian)
jw_n = QubitOperator()
n_qubits = count_qubits(self.molecular_hamiltonian)
for i in range(n_qubits):
jw_n += jordan_wigner_one_body(i, i)
jw_eig_spec = eigenspectrum(jw_n)
bravyi_kitaev_fast_eig_spec = eigenspectrum(bravyi_kitaev_fast_n)
evensector = 0
for i in range(numpy.size(jw_eig_spec)):
if bool(
numpy.size(
numpy.where(
jw_eig_spec[i] == bravyi_kitaev_fast_eig_spec))):
evensector += 1
self.assertEqual(evensector, 2**(n_qubits - 1))
def test_bravyi_kitaev_fast_jw_hamiltonian(self):
# make sure half of the jordan-wigner Hamiltonian eigenspectrum can
# be found in bksf Hamiltonian eigenspectrum.
n_qubits = count_qubits(self.molecular_hamiltonian)
bravyi_kitaev_fast_H = _bksf.bravyi_kitaev_fast(
self.molecular_hamiltonian)
jw_H = jordan_wigner(self.molecular_hamiltonian)
bravyi_kitaev_fast_H_eig = eigenspectrum(bravyi_kitaev_fast_H)
jw_H_eig = eigenspectrum(jw_H)
bravyi_kitaev_fast_H_eig = bravyi_kitaev_fast_H_eig.round(5)
jw_H_eig = jw_H_eig.round(5)
evensector = 0
for i in range(numpy.size(jw_H_eig)):
if bool(
numpy.size(
numpy.where(jw_H_eig[i] == bravyi_kitaev_fast_H_eig))):
evensector += 1
self.assertEqual(evensector, 2**(n_qubits - 1))
def test_bravyi_kitaev_fast_generate_fermions(self):
# test for generating two fermions
edge_matrix = _bksf.bravyi_kitaev_fast_edge_matrix(
self.molecular_hamiltonian)
edge_matrix_indices = numpy.array(
numpy.nonzero(
numpy.triu(edge_matrix) - numpy.diag(numpy.diag(edge_matrix))))
fermion_generation_operator = _bksf.generate_fermions(
edge_matrix_indices, 2, 3)
fermion_generation_sp_matrix = get_sparse_operator(
fermion_generation_operator)
fermion_generation_matrix = fermion_generation_sp_matrix.toarray()
bksf_vacuum_state_operator = _bksf.vacuum_operator(edge_matrix_indices)
bksf_vacuum_state_sp_matrix = get_sparse_operator(
bksf_vacuum_state_operator)
bksf_vacuum_state_matrix = bksf_vacuum_state_sp_matrix.toarray()
vacuum_state = numpy.zeros((64, 1))
vacuum_state[0] = 1.
bksf_vacuum_state = numpy.dot(bksf_vacuum_state_matrix, vacuum_state)
two_fermion_state = numpy.dot(fermion_generation_matrix,
bksf_vacuum_state)
# using total number operator to check the number of fermions generated
tot_number_operator = _bksf.number_operator(self.molecular_hamiltonian)
number_operator_sp_matrix = get_sparse_operator(tot_number_operator)
number_operator_matrix = number_operator_sp_matrix.toarray()
tot_fermions = numpy.dot(
two_fermion_state.conjugate().T,
numpy.dot(number_operator_matrix, two_fermion_state))
# checking the occupation number of site 2 and 3
number_operator_2 = _bksf.number_operator(self.molecular_hamiltonian,
2)
number_operator_3 = _bksf.number_operator(self.molecular_hamiltonian,
3)
number_operator_23 = number_operator_2 + number_operator_3
number_operator_23_sp_matrix = get_sparse_operator(number_operator_23)
number_operator_23_matrix = number_operator_23_sp_matrix.toarray()
tot_23_fermions = numpy.dot(
two_fermion_state.conjugate().T,
numpy.dot(number_operator_23_matrix, two_fermion_state))
self.assertTrue(2.0 - float(tot_fermions.real) < 1e-13)
self.assertTrue(2.0 - float(tot_23_fermions.real) < 1e-13)
def test_bravyi_kitaev_fast_excitation_terms(self):
# Testing on-site and excitation terms in Hamiltonian
constant = 0
one_body = numpy.array([[1, 2, 0, 3], [2, 1, 2, 0], [0, 2, 1, 2.5],
[3, 0, 2.5, 1]])
# No Coloumb interaction
two_body = numpy.zeros((4, 4, 4, 4))
molecular_hamiltonian = InteractionOperator(constant, one_body,
two_body)
n_qubits = count_qubits(molecular_hamiltonian)
# comparing the eigenspectrum of Hamiltonian
bravyi_kitaev_fast_H = _bksf.bravyi_kitaev_fast(molecular_hamiltonian)
jw_H = jordan_wigner(molecular_hamiltonian)
bravyi_kitaev_fast_H_eig = eigenspectrum(bravyi_kitaev_fast_H)
jw_H_eig = eigenspectrum(jw_H)
bravyi_kitaev_fast_H_eig = bravyi_kitaev_fast_H_eig.round(5)
jw_H_eig = jw_H_eig.round(5)
evensector_H = 0
for i in range(numpy.size(jw_H_eig)):
if bool(
numpy.size(
numpy.where(jw_H_eig[i] == bravyi_kitaev_fast_H_eig))):
evensector_H += 1
# comparing eigenspectrum of number operator
bravyi_kitaev_fast_n = _bksf.number_operator(molecular_hamiltonian)
jw_n = QubitOperator()
n_qubits = count_qubits(molecular_hamiltonian)
for i in range(n_qubits):
jw_n += jordan_wigner_one_body(i, i)
jw_eig_spec = eigenspectrum(jw_n)
bravyi_kitaev_fast_eig_spec = eigenspectrum(bravyi_kitaev_fast_n)
evensector_n = 0
for i in range(numpy.size(jw_eig_spec)):
if bool(
numpy.size(
numpy.where(
jw_eig_spec[i] == bravyi_kitaev_fast_eig_spec))):
evensector_n += 1
self.assertEqual(evensector_H, 2**(n_qubits - 1))
self.assertEqual(evensector_n, 2**(n_qubits - 1))
def test_bravyi_kitaev_fast_number_excitation_operator(self):
# using hydrogen Hamiltonian and introducing some number operator terms
constant = 0
one_body = numpy.zeros((4, 4))
one_body[(0, 0)] = .4
one_body[(1, 1)] = .5
one_body[(2, 2)] = .6
one_body[(3, 3)] = .7
two_body = self.molecular_hamiltonian.two_body_tensor
# initiating number operator terms for all the possible cases
two_body[(1, 2, 3, 1)] = 0.1
two_body[(1, 3, 2, 1)] = 0.1
two_body[(1, 2, 1, 3)] = 0.15
two_body[(3, 1, 2, 1)] = 0.15
two_body[(0, 2, 2, 1)] = 0.09
two_body[(1, 2, 2, 0)] = 0.09
two_body[(1, 2, 3, 2)] = 0.11
two_body[(2, 3, 2, 1)] = 0.11
two_body[(2, 2, 2, 2)] = 0.1
molecular_hamiltonian = InteractionOperator(constant, one_body,
two_body)
# comparing the eigenspectrum of Hamiltonian
n_qubits = count_qubits(molecular_hamiltonian)
bravyi_kitaev_fast_H = _bksf.bravyi_kitaev_fast(molecular_hamiltonian)
jw_H = jordan_wigner(molecular_hamiltonian)
bravyi_kitaev_fast_H_eig = eigenspectrum(bravyi_kitaev_fast_H)
jw_H_eig = eigenspectrum(jw_H)
bravyi_kitaev_fast_H_eig = bravyi_kitaev_fast_H_eig.round(5)
jw_H_eig = jw_H_eig.round(5)
evensector_H = 0
for i in range(numpy.size(jw_H_eig)):
if bool(
numpy.size(
numpy.where(jw_H_eig[i] == bravyi_kitaev_fast_H_eig))):
evensector_H += 1
# comparing eigenspectrum of number operator
bravyi_kitaev_fast_n = _bksf.number_operator(molecular_hamiltonian)
jw_n = QubitOperator()
n_qubits = count_qubits(molecular_hamiltonian)
for i in range(n_qubits):
jw_n += jordan_wigner_one_body(i, i)
jw_eig_spec = eigenspectrum(jw_n)
bravyi_kitaev_fast_eig_spec = eigenspectrum(bravyi_kitaev_fast_n)
evensector_n = 0
for i in range(numpy.size(jw_eig_spec)):
if bool(
numpy.size(
numpy.where(
jw_eig_spec[i] == bravyi_kitaev_fast_eig_spec))):
evensector_n += 1
self.assertEqual(evensector_H, 2**(n_qubits - 1))
self.assertEqual(evensector_n, 2**(n_qubits - 1))
class UnitaryCC(unittest.TestCase):
def test_uccsd_anti_hermitian(self):
"""Test operators are anti-Hermitian independent of inputs"""
test_orbitals = 4
single_amplitudes = randn(*(test_orbitals, ) * 2)
double_amplitudes = randn(*(test_orbitals, ) * 4)
generator = uccsd_generator(single_amplitudes, double_amplitudes)
conj_generator = hermitian_conjugated(generator)
self.assertEqual(generator, -1. * conj_generator)
def test_uccsd_singlet_anti_hermitian(self):
"""Test that the singlet version is anti-Hermitian"""
test_orbitals = 8
test_electrons = 4
packed_amplitude_size = uccsd_singlet_paramsize(
test_orbitals, test_electrons)
packed_amplitudes = randn(int(packed_amplitude_size))
generator = uccsd_singlet_generator(packed_amplitudes, test_orbitals,
test_electrons)
conj_generator = hermitian_conjugated(generator)
self.assertEqual(generator, -1. * conj_generator)
def test_uccsd_singlet_symmetries(self):
"""Test that the singlet generator has the correct symmetries."""
test_orbitals = 8
test_electrons = 4
packed_amplitude_size = uccsd_singlet_paramsize(
test_orbitals, test_electrons)
packed_amplitudes = randn(int(packed_amplitude_size))
generator = uccsd_singlet_generator(packed_amplitudes, test_orbitals,
test_electrons)
# Construct symmetry operators
sz = sz_operator(test_orbitals)
s_squared = s_squared_operator(test_orbitals)
# Check the symmetries
comm_sz = normal_ordered(commutator(generator, sz))
comm_s_squared = normal_ordered(commutator(generator, s_squared))
zero = FermionOperator()
self.assertEqual(comm_sz, zero)
self.assertEqual(comm_s_squared, zero)
def test_uccsd_singlet_builds(self):
"""Test specific builds of the UCCSD singlet operator"""
# Build 1
n_orbitals = 4
n_electrons = 2
n_params = uccsd_singlet_paramsize(n_orbitals, n_electrons)
self.assertEqual(n_params, 2)
initial_amplitudes = [1., 2.]
generator = uccsd_singlet_generator(initial_amplitudes, n_orbitals,
n_electrons)
test_generator = (FermionOperator("2^ 0", 1.) +
FermionOperator("0^ 2", -1.) +
FermionOperator("3^ 1", 1.) +
FermionOperator("1^ 3", -1.) +
FermionOperator("2^ 0 3^ 1", 4.) +
FermionOperator("1^ 3 0^ 2", -4.))
self.assertEqual(normal_ordered(test_generator),
normal_ordered(generator))
# Build 2
n_orbitals = 6
n_electrons = 2
n_params = uccsd_singlet_paramsize(n_orbitals, n_electrons)
self.assertEqual(n_params, 5)
initial_amplitudes = numpy.arange(1, n_params + 1, dtype=float)
generator = uccsd_singlet_generator(initial_amplitudes, n_orbitals,
n_electrons)
test_generator = (
FermionOperator("2^ 0", 1.) + FermionOperator("0^ 2", -1) +
FermionOperator("3^ 1", 1.) + FermionOperator("1^ 3", -1.) +
FermionOperator("4^ 0", 2.) + FermionOperator("0^ 4", -2) +
FermionOperator("5^ 1", 2.) + FermionOperator("1^ 5", -2.) +
FermionOperator("2^ 0 3^ 1", 6.) +
FermionOperator("1^ 3 0^ 2", -6.) +
FermionOperator("4^ 0 5^ 1", 8.) +
FermionOperator("1^ 5 0^ 4", -8.) +
FermionOperator("2^ 0 5^ 1", 5.) +
FermionOperator("1^ 5 0^ 2", -5.) +
FermionOperator("4^ 0 3^ 1", 5.) +
FermionOperator("1^ 3 0^ 4", -5.) +
FermionOperator("2^ 0 4^ 0", 5.) +
FermionOperator("0^ 4 0^ 2", -5.) +
FermionOperator("3^ 1 5^ 1", 5.) +
FermionOperator("1^ 5 1^ 3", -5.))
self.assertEqual(normal_ordered(test_generator),
normal_ordered(generator))
def test_sparse_uccsd_generator_numpy_inputs(self):
"""Test numpy ndarray inputs to uccsd_generator that are sparse"""
test_orbitals = 30
sparse_single_amplitudes = numpy.zeros((test_orbitals, test_orbitals))
sparse_double_amplitudes = numpy.zeros(
(test_orbitals, test_orbitals, test_orbitals, test_orbitals))
sparse_single_amplitudes[3, 5] = 0.12345
sparse_single_amplitudes[12, 4] = 0.44313
sparse_double_amplitudes[0, 12, 6, 2] = 0.3434
sparse_double_amplitudes[1, 4, 6, 13] = -0.23423
generator = uccsd_generator(sparse_single_amplitudes,
sparse_double_amplitudes)
test_generator = (0.12345 * FermionOperator("3^ 5") +
(-0.12345) * FermionOperator("5^ 3") +
0.44313 * FermionOperator("12^ 4") +
(-0.44313) * FermionOperator("4^ 12") +
0.3434 * FermionOperator("0^ 12 6^ 2") +
(-0.3434) * FermionOperator("2^ 6 12^ 0") +
(-0.23423) * FermionOperator("1^ 4 6^ 13") +
0.23423 * FermionOperator("13^ 6 4^ 1"))
self.assertEqual(test_generator, generator)
def test_sparse_uccsd_generator_list_inputs(self):
"""Test list inputs to uccsd_generator that are sparse"""
sparse_single_amplitudes = [[[3, 5], 0.12345], [[12, 4], 0.44313]]
sparse_double_amplitudes = [[[0, 12, 6, 2], 0.3434],
[[1, 4, 6, 13], -0.23423]]
generator = uccsd_generator(sparse_single_amplitudes,
sparse_double_amplitudes)
test_generator = (0.12345 * FermionOperator("3^ 5") +
(-0.12345) * FermionOperator("5^ 3") +
0.44313 * FermionOperator("12^ 4") +
(-0.44313) * FermionOperator("4^ 12") +
0.3434 * FermionOperator("0^ 12 6^ 2") +
(-0.3434) * FermionOperator("2^ 6 12^ 0") +
(-0.23423) * FermionOperator("1^ 4 6^ 13") +
0.23423 * FermionOperator("13^ 6 4^ 1"))
self.assertEqual(test_generator, generator)
def test_uccsd_singlet_get_packed_amplitudes(self):
test_orbitals = 6
test_electrons = 2
sparse_single_amplitudes = numpy.zeros((test_orbitals, test_orbitals))
sparse_double_amplitudes = numpy.zeros(
(test_orbitals, test_orbitals, test_orbitals, test_orbitals))
sparse_single_amplitudes[2, 0] = 0.12345
sparse_single_amplitudes[3, 1] = 0.12345
sparse_double_amplitudes[2, 0, 3, 1] = 0.9
sparse_double_amplitudes[2, 0, 4, 0] = 0.3434
sparse_double_amplitudes[5, 1, 3, 1] = 0.3434
packed_amplitudes = uccsd_singlet_get_packed_amplitudes(
sparse_single_amplitudes, sparse_double_amplitudes, test_orbitals,
test_electrons)
self.assertEqual(len(packed_amplitudes), 5)
self.assertTrue(
numpy.allclose(packed_amplitudes,
numpy.array([0.12345, 0., 0.9, 0., 0.3434])))
def test_ucc_h2(self):
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
basis = 'sto-3g'
multiplicity = 1
filename = os.path.join(THIS_DIRECTORY, 'data',
'H2_sto-3g_singlet_0.7414')
self.molecule = MolecularData(geometry,
basis,
multiplicity,
filename=filename)
self.molecule.load()
# Get molecular Hamiltonian.
self.molecular_hamiltonian = self.molecule.get_molecular_hamiltonian()
# Get FCI RDM.
self.fci_rdm = self.molecule.get_molecular_rdm(use_fci=1)
# Get explicit coefficients.
self.nuclear_repulsion = self.molecular_hamiltonian.constant
self.one_body = self.molecular_hamiltonian.one_body_tensor
self.two_body = self.molecular_hamiltonian.two_body_tensor
# Get fermion Hamiltonian.
self.fermion_hamiltonian = normal_ordered(
get_fermion_operator(self.molecular_hamiltonian))
# Get qubit Hamiltonian.
self.qubit_hamiltonian = jordan_wigner(self.fermion_hamiltonian)
# Get the sparse matrix.
self.hamiltonian_matrix = get_sparse_operator(
self.molecular_hamiltonian)
# Test UCCSD for accuracy against FCI using loaded t amplitudes.
ucc_operator = uccsd_generator(self.molecule.ccsd_single_amps,
self.molecule.ccsd_double_amps)
hf_state = jw_hartree_fock_state(self.molecule.n_electrons,
count_qubits(self.qubit_hamiltonian))
uccsd_sparse = jordan_wigner_sparse(ucc_operator)
uccsd_state = scipy.sparse.linalg.expm_multiply(uccsd_sparse, hf_state)
expected_uccsd_energy = expectation(self.hamiltonian_matrix,
uccsd_state)
self.assertAlmostEqual(expected_uccsd_energy,
self.molecule.fci_energy,
places=4)
print("UCCSD ENERGY: {}".format(expected_uccsd_energy))
# Test CCSD for precise match against FCI using loaded t amplitudes.
ccsd_operator = uccsd_generator(self.molecule.ccsd_single_amps,
self.molecule.ccsd_double_amps,
anti_hermitian=False)
ccsd_sparse_r = jordan_wigner_sparse(ccsd_operator)
ccsd_sparse_l = jordan_wigner_sparse(
-hermitian_conjugated(ccsd_operator))
ccsd_state_r = scipy.sparse.linalg.expm_multiply(
ccsd_sparse_r, hf_state)
ccsd_state_l = scipy.sparse.linalg.expm_multiply(
ccsd_sparse_l, hf_state)
expected_ccsd_energy = ccsd_state_l.conjugate().dot(
self.hamiltonian_matrix.dot(ccsd_state_r))
self.assertAlmostEqual(expected_ccsd_energy, self.molecule.fci_energy)
def test_ucc_h2_singlet(self):
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
basis = 'sto-3g'
multiplicity = 1
filename = os.path.join(THIS_DIRECTORY, 'data',
'H2_sto-3g_singlet_0.7414')
self.molecule = MolecularData(geometry,
basis,
multiplicity,
filename=filename)
self.molecule.load()
# Get molecular Hamiltonian.
self.molecular_hamiltonian = self.molecule.get_molecular_hamiltonian()
# Get FCI RDM.
self.fci_rdm = self.molecule.get_molecular_rdm(use_fci=1)
# Get explicit coefficients.
self.nuclear_repulsion = self.molecular_hamiltonian.constant
self.one_body = self.molecular_hamiltonian.one_body_tensor
self.two_body = self.molecular_hamiltonian.two_body_tensor
# Get fermion Hamiltonian.
self.fermion_hamiltonian = normal_ordered(
get_fermion_operator(self.molecular_hamiltonian))
# Get qubit Hamiltonian.
self.qubit_hamiltonian = jordan_wigner(self.fermion_hamiltonian)
# Get the sparse matrix.
self.hamiltonian_matrix = get_sparse_operator(
self.molecular_hamiltonian)
# Test UCCSD for accuracy against FCI using loaded t amplitudes.
ucc_operator = uccsd_generator(self.molecule.ccsd_single_amps,
self.molecule.ccsd_double_amps)
hf_state = jw_hartree_fock_state(self.molecule.n_electrons,
count_qubits(self.qubit_hamiltonian))
uccsd_sparse = jordan_wigner_sparse(ucc_operator)
uccsd_state = scipy.sparse.linalg.expm_multiply(uccsd_sparse, hf_state)
expected_uccsd_energy = expectation(self.hamiltonian_matrix,
uccsd_state)
self.assertAlmostEqual(expected_uccsd_energy,
self.molecule.fci_energy,
places=4)
print("UCCSD ENERGY: {}".format(expected_uccsd_energy))
# Test CCSD singlet for precise match against FCI using loaded t
# amplitudes
packed_amplitudes = uccsd_singlet_get_packed_amplitudes(
self.molecule.ccsd_single_amps, self.molecule.ccsd_double_amps,
self.molecule.n_qubits, self.molecule.n_electrons)
ccsd_operator = uccsd_singlet_generator(packed_amplitudes,
self.molecule.n_qubits,
self.molecule.n_electrons,
anti_hermitian=False)
ccsd_sparse_r = jordan_wigner_sparse(ccsd_operator)
ccsd_sparse_l = jordan_wigner_sparse(
-hermitian_conjugated(ccsd_operator))
ccsd_state_r = scipy.sparse.linalg.expm_multiply(
ccsd_sparse_r, hf_state)
ccsd_state_l = scipy.sparse.linalg.expm_multiply(
ccsd_sparse_l, hf_state)
expected_ccsd_energy = ccsd_state_l.conjugate().dot(
self.hamiltonian_matrix.dot(ccsd_state_r))
self.assertAlmostEqual(expected_ccsd_energy, self.molecule.fci_energy)
def test_value_error_for_odd_n_qubits(self):
# Pass odd n_qubits to singlet generators
with self.assertRaises(ValueError):
_ = uccsd_singlet_paramsize(3, 4)
def test_value_error_bad_amplitudes(self):
with self.assertRaises(ValueError):
_ = uccsd_singlet_generator([1.], 3, 4)
class UnitaryCC(unittest.TestCase):
def test_uccsd_anti_hermitian(self):
"""Test operators are anti-Hermitian independent of inputs"""
test_orbitals = 4
single_amplitudes = randn(*(test_orbitals, ) * 2)
double_amplitudes = randn(*(test_orbitals, ) * 4)
generator = uccsd_operator(single_amplitudes, double_amplitudes)
conj_generator = hermitian_conjugated(generator)
self.assertTrue(generator.isclose(-1. * conj_generator))
def test_uccsd_singlet_anti_hermitian(self):
"""Test that the singlet version is anti-Hermitian"""
test_orbitals = 8
test_electrons = 4
packed_amplitude_size = uccsd_singlet_paramsize(
test_orbitals, test_electrons)
packed_amplitudes = randn(int(packed_amplitude_size))
generator = uccsd_singlet_operator(packed_amplitudes, test_orbitals,
test_electrons)
conj_generator = hermitian_conjugated(generator)
self.assertTrue(generator.isclose(-1. * conj_generator))
def test_uccsd_singlet_build(self):
"""Test a specific build of the UCCSD singlet operator"""
initial_amplitudes = [-1.14941450e-08, 5.65340614e-02]
n_orbitals = 4
n_electrons = 2
generator = uccsd_singlet_operator(initial_amplitudes, n_orbitals,
n_electrons)
test_generator = (0.0565340614 * FermionOperator("2^ 0 3^ 1") +
1.1494145e-08 * FermionOperator("1^ 3") +
0.0565340614 * FermionOperator("3^ 1 2^ 0") +
0.0565340614 * FermionOperator("2^ 0 2^ 0") +
1.1494145e-08 * FermionOperator("0^ 2") +
(-0.0565340614) * FermionOperator("1^ 3 0^ 2") +
(-1.1494145e-08) * FermionOperator("3^ 1") +
(-0.0565340614) * FermionOperator("1^ 3 1^ 3") +
(-0.0565340614) * FermionOperator("0^ 2 0^ 2") +
(-1.1494145e-08) * FermionOperator("2^ 0") +
0.0565340614 * FermionOperator("3^ 1 3^ 1") +
(-0.0565340614) * FermionOperator("0^ 2 1^ 3"))
self.assertTrue(test_generator.isclose(generator))
def test_sparse_uccsd_operator_numpy_inputs(self):
"""Test numpy ndarray inputs to uccsd_operator that are sparse"""
test_orbitals = 30
sparse_single_amplitudes = numpy.zeros((test_orbitals, test_orbitals))
sparse_double_amplitudes = numpy.zeros(
(test_orbitals, test_orbitals, test_orbitals, test_orbitals))
sparse_single_amplitudes[3, 5] = 0.12345
sparse_single_amplitudes[12, 4] = 0.44313
sparse_double_amplitudes[0, 12, 6, 2] = 0.3434
sparse_double_amplitudes[1, 4, 6, 13] = -0.23423
generator = uccsd_operator(sparse_single_amplitudes,
sparse_double_amplitudes)
test_generator = (0.12345 * FermionOperator("3^ 5") +
(-0.12345) * FermionOperator("5^ 3") +
0.44313 * FermionOperator("12^ 4") +
(-0.44313) * FermionOperator("4^ 12") +
0.3434 * FermionOperator("0^ 12 6^ 2") +
(-0.3434) * FermionOperator("2^ 6 12^ 0") +
(-0.23423) * FermionOperator("1^ 4 6^ 13") +
0.23423 * FermionOperator("13^ 6 4^ 1"))
self.assertTrue(test_generator.isclose(generator))
def test_sparse_uccsd_operator_list_inputs(self):
"""Test list inputs to uccsd_operator that are sparse"""
sparse_single_amplitudes = [[[3, 5], 0.12345], [[12, 4], 0.44313]]
sparse_double_amplitudes = [[[0, 12, 6, 2], 0.3434],
[[1, 4, 6, 13], -0.23423]]
generator = uccsd_operator(sparse_single_amplitudes,
sparse_double_amplitudes)
test_generator = (0.12345 * FermionOperator("3^ 5") +
(-0.12345) * FermionOperator("5^ 3") +
0.44313 * FermionOperator("12^ 4") +
(-0.44313) * FermionOperator("4^ 12") +
0.3434 * FermionOperator("0^ 12 6^ 2") +
(-0.3434) * FermionOperator("2^ 6 12^ 0") +
(-0.23423) * FermionOperator("1^ 4 6^ 13") +
0.23423 * FermionOperator("13^ 6 4^ 1"))
self.assertTrue(test_generator.isclose(generator))
def test_ucc(self):
geometry = [('H', (0., 0., 0.)), ('H', (0., 0., 0.7414))]
basis = 'sto-3g'
multiplicity = 1
filename = os.path.join(THIS_DIRECTORY, 'data',
'H2_sto-3g_singlet_0.7414')
self.molecule = MolecularData(geometry,
basis,
multiplicity,
filename=filename)
self.molecule.load()
# Get molecular Hamiltonian.
self.molecular_hamiltonian = self.molecule.get_molecular_hamiltonian()
# Get FCI RDM.
self.fci_rdm = self.molecule.get_molecular_rdm(use_fci=1)
# Get explicit coefficients.
self.nuclear_repulsion = self.molecular_hamiltonian.constant
self.one_body = self.molecular_hamiltonian.one_body_tensor
self.two_body = self.molecular_hamiltonian.two_body_tensor
# Get fermion Hamiltonian.
self.fermion_hamiltonian = normal_ordered(
get_fermion_operator(self.molecular_hamiltonian))
# Get qubit Hamiltonian.
self.qubit_hamiltonian = jordan_wigner(self.fermion_hamiltonian)
# Get the sparse matrix.
self.hamiltonian_matrix = get_sparse_operator(
self.molecular_hamiltonian)
# Test UCCSD for accuracy against FCI using loaded t amplitudes.
ucc_operator = uccsd_operator(self.molecule.ccsd_single_amps,
self.molecule.ccsd_double_amps)
hf_state = jw_hartree_fock_state(self.molecule.n_electrons,
count_qubits(self.qubit_hamiltonian))
uccsd_sparse = jordan_wigner_sparse(ucc_operator)
uccsd_state = scipy.sparse.linalg.expm_multiply(uccsd_sparse, hf_state)
expected_uccsd_energy = expectation(self.hamiltonian_matrix,
uccsd_state)
self.assertAlmostEqual(expected_uccsd_energy,
self.molecule.fci_energy,
places=4)
print("UCCSD ENERGY: {}".format(expected_uccsd_energy))
# Test CCSD for precise match against FCI using loaded t amplitudes.
ccsd_operator = uccsd_operator(self.molecule.ccsd_single_amps,
self.molecule.ccsd_double_amps,
anti_hermitian=False)
ccsd_sparse_r = jordan_wigner_sparse(ccsd_operator)
ccsd_sparse_l = jordan_wigner_sparse(
-hermitian_conjugated(ccsd_operator))
# Test CCSD for precise match against FCI using loaded t amplitudes
ccsd_operator = uccsd_operator(self.molecule.ccsd_single_amps,
self.molecule.ccsd_double_amps,
anti_hermitian=False)
ccsd_sparse_r = jordan_wigner_sparse(ccsd_operator)
ccsd_sparse_l = jordan_wigner_sparse(
-hermitian_conjugated(ccsd_operator))
ccsd_state_r = scipy.sparse.linalg.expm_multiply(
ccsd_sparse_r, hf_state)
ccsd_state_l = scipy.sparse.linalg.expm_multiply(
ccsd_sparse_l, hf_state)
expected_ccsd_energy = ccsd_state_l.getH().dot(
self.hamiltonian_matrix.dot(ccsd_state_r))[0, 0]
self.assertAlmostEqual(expected_ccsd_energy, self.molecule.fci_energy)