def test_integrals_self_inverse(self):
hc, hr1, hr2 = get_doci_from_integrals(
self.molecule.one_body_integrals, self.molecule.two_body_integrals)
doci = DOCIHamiltonian(0, hc, hr1, hr2)
proj_one_body, proj_two_body = doci.get_projected_integrals()
hc_test, hr1_test, hr2_test = get_doci_from_integrals(
proj_one_body, proj_two_body)
self.assertTrue(numpy.allclose(hc, hc_test))
self.assertTrue(numpy.allclose(hr1, hr1_test))
self.assertTrue(numpy.allclose(hr2, hr2_test))
def test_integrals_self_inverse(self):
hc, hr1, hr2 = get_doci_from_integrals(
self.molecule.one_body_integrals, self.molecule.two_body_integrals)
proj_one_body, proj_two_body = get_projected_integrals_from_doci(
hc, hr1, hr2)
hc_test, hr1_test, hr2_test = get_doci_from_integrals(
proj_one_body, proj_two_body)
self.assertTrue(numpy.allclose(hc, hc_test))
self.assertTrue(numpy.allclose(hr1, hr1_test))
print(hr2)
print(hr2_test)
self.assertTrue(numpy.allclose(hr2, hr2_test))
def test_fermionic_hamiltonian_from_integrals(self):
constant = self.molecule.nuclear_repulsion
doci_constant = constant
hc, hr1, hr2 = get_doci_from_integrals(
self.molecule.one_body_integrals, self.molecule.two_body_integrals)
doci = DOCIHamiltonian(doci_constant, hc, hr1, hr2)
doci_qubit_op = doci.qubit_operator
doci_mat = get_sparse_operator(doci_qubit_op).toarray()
#doci_eigvals, doci_eigvecs = numpy.linalg.eigh(doci_mat)
doci_eigvals, _ = numpy.linalg.eigh(doci_mat)
tensors = doci.n_body_tensors
one_body_tensors, two_body_tensors = tensors[(1, 0)], tensors[(1, 1, 0,
0)]
fermion_op1 = get_fermion_operator(
InteractionOperator(constant, one_body_tensors,
0. * two_body_tensors))
fermion_op2 = get_fermion_operator(
InteractionOperator(0, 0 * one_body_tensors,
0.5 * two_body_tensors))
import openfermion as of
fermion_op1_jw = of.transforms.jordan_wigner(fermion_op1)
fermion_op2_jw = of.transforms.jordan_wigner(fermion_op2)
fermion_op_jw = fermion_op1_jw + fermion_op2_jw
#fermion_eigvals, fermion_eigvecs = numpy.linalg.eigh(
# get_sparse_operator(fermion_op_jw).toarray())
fermion_eigvals, _ = numpy.linalg.eigh(
get_sparse_operator(fermion_op_jw).toarray())
for eigval in doci_eigvals:
assert any(abs(fermion_eigvals -
eigval) < 1e-6), "The DOCI spectrum should \
have been contained in the spectrum of the fermionic operators"
fermion_diagonal = get_sparse_operator(
fermion_op_jw).toarray().diagonal()
qubit_diagonal = doci_mat.diagonal()
assert numpy.isclose(
fermion_diagonal[0], qubit_diagonal[0]
) and numpy.isclose(
fermion_diagonal[-1], qubit_diagonal[-1]
), "The first and last elements of hte qubit and fermionic diagonal of \
the Hamiltonian maxtrix should be the same as the vaccum should be \
mapped to the computational all zero state and the completely filled \
state should be mapped to the all one state"
print(fermion_diagonal)
print(qubit_diagonal)
def test_integrals_to_doci(self):
one_body_integrals = self.molecule.one_body_integrals
two_body_integrals = self.molecule.two_body_integrals
hc, hr1, hr2 = get_doci_from_integrals(one_body_integrals,
two_body_integrals)
self.assertEqual(hc.shape[0], 2)
self.assertEqual(hr1.shape[0], 2)
self.assertEqual(hr2.shape[0], 2)
for p in range(2):
self.assertEqual(
hc[p] + hr2[p, p],
2 * one_body_integrals[p, p] + two_body_integrals[p, p, p, p])
for q in range(2):
if p != q:
self.assertEqual(hr1[p, q], two_body_integrals[p, p, q, q])
self.assertEqual(
hr2[p, q], 2 * two_body_integrals[p, q, q, p] -
two_body_integrals[p, q, p, q])