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_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_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_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)
