def test_pyquil_to_qubitop_pauliterm_conversion():
"""Test if a pauliterm is converted to a pauli sum"""
pyquil_term = PauliTerm("X", 0) * PauliTerm("Y", 5)
# implicit test of conversion from Term to Sum
open_fermion_term = pyquilpauli_to_qubitop(pyquil_term)
op_fermion_term = QubitOperator(((0, "X"), (5, "Y")))
assert open_fermion_term.isclose(op_fermion_term)
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)
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_pyquil_to_qubitop_type_enforced():
"""Enforce the appropriate type"""
create_one = FermionOperator('1^')
empty_one_body = np.zeros((2, 2))
empty_two_body = np.zeros((2, 2, 2, 2))
interact_one = InteractionOperator(1, empty_one_body, empty_two_body)
interact_rdm = InteractionRDM(empty_one_body, empty_two_body)
with pytest.raises(TypeError):
pyquilpauli_to_qubitop(create_one)
with pytest.raises(TypeError):
pyquilpauli_to_qubitop(interact_one)
with pytest.raises(TypeError):
pyquilpauli_to_qubitop(interact_rdm)
# don't accept anything other than pyquil PauliSum or PauliTerm
with pytest.raises(TypeError):
pyquilpauli_to_qubitop(create_one)
with pytest.raises(TypeError):
pyquilpauli_to_qubitop(interact_one)
with pytest.raises(TypeError):
pyquilpauli_to_qubitop(interact_rdm)
def test_pyquil_to_qubitop():
pyquil_term = PauliSum([PauliTerm("X", 0) * PauliTerm("Y", 5)])
op_fermion_term = QubitOperator(((0, "X"), (5, "Y")))
test_op_fermion_term = pyquilpauli_to_qubitop(pyquil_term)
assert test_op_fermion_term.isclose(op_fermion_term)