def test_tapering_qubits_manual_input(self):
"""
Test taper_off_qubits function using LiH Hamiltonian.
Checks different qubits inputs to remove manually.
Test the lowest eigenvalue against the full Hamiltonian,
and the full spectrum between them.
"""
hamiltonian, spectrum = lih_hamiltonian()
qubit_hamiltonian = jordan_wigner(hamiltonian)
stab1 = QubitOperator('Z0 Z2', -1.0)
stab2 = QubitOperator('Z1 Z3', -1.0)
tapered_ham_0_3 = taper_off_qubits(qubit_hamiltonian, [stab1, stab2],
manual_input=True,
fixed_positions=[0, 3])
tapered_ham_2_1 = taper_off_qubits(qubit_hamiltonian, [stab1, stab2],
manual_input=True,
fixed_positions=[2, 1])
tapered_spectrum_0_3 = eigenspectrum(tapered_ham_0_3)
tapered_spectrum_2_1 = eigenspectrum(tapered_ham_2_1)
self.assertAlmostEqual(spectrum[0], tapered_spectrum_0_3[0])
self.assertAlmostEqual(spectrum[0], tapered_spectrum_2_1[0])
self.assertTrue(
numpy.allclose(tapered_spectrum_0_3, tapered_spectrum_2_1))
def test_model_integration(self):
# Compute Hamiltonian in both momentum and position space.
for length in [2, 3]:
grid = Grid(dimensions=2, length=length, scale=1.0)
spinless = True
momentum_hamiltonian = jellium_model(grid, spinless, True)
position_hamiltonian = jellium_model(grid, spinless, False)
# Confirm they are Hermitian
momentum_hamiltonian_operator = (
get_sparse_operator(momentum_hamiltonian))
self.assertTrue(is_hermitian(momentum_hamiltonian_operator))
position_hamiltonian_operator = (
get_sparse_operator(position_hamiltonian))
self.assertTrue(is_hermitian(position_hamiltonian_operator))
# Diagonalize and confirm the same energy.
jw_momentum = jordan_wigner(momentum_hamiltonian)
jw_position = jordan_wigner(position_hamiltonian)
momentum_spectrum = eigenspectrum(jw_momentum)
position_spectrum = eigenspectrum(jw_position)
# Confirm spectra are the same.
difference = numpy.amax(
numpy.absolute(momentum_spectrum - position_spectrum))
self.assertAlmostEqual(difference, 0.)
def test_plane_wave_period_cutoff(self):
# TODO: After figuring out the correct formula for period cutoff for
# dual basis, change period_cutoff to default, and change
# hamiltonian_1 to a real jellium_model for real integration test.
grid = Grid(dimensions=2, length=2, scale=1.0)
spinless = True
period_cutoff = 0.
hamiltonian_1 = FermionOperator()
jw_1 = jordan_wigner(hamiltonian_1)
spectrum_1 = eigenspectrum(jw_1)
hamiltonian_2 = jellium_model(grid, spinless, True, False, None, True,
period_cutoff)
jw_2 = jordan_wigner(hamiltonian_2)
spectrum_2 = eigenspectrum(jw_2)
max_diff = numpy.amax(numpy.absolute(spectrum_1 - spectrum_2))
self.assertGreater(max_diff, 0.)
# TODO: This is only for code coverage. Remove after having real
# integration test.
jellium_model(grid, spinless, True, False, None, True)
jellium_model(grid, spinless, False, False, None, True)
def test_model_integration_with_constant(self):
# Compute Hamiltonian in both momentum and position space.
length_scale = 0.7
for length in [2, 3]:
grid = Grid(dimensions=2, length=length, scale=length_scale)
spinless = True
# Include Madelung constant in the momentum but not the position
# Hamiltonian.
momentum_hamiltonian = jellium_model(grid,
spinless,
True,
include_constant=True)
position_hamiltonian = jellium_model(grid, spinless, False)
# Confirm they are Hermitian
momentum_hamiltonian_operator = (
get_sparse_operator(momentum_hamiltonian))
self.assertTrue(is_hermitian(momentum_hamiltonian_operator))
position_hamiltonian_operator = (
get_sparse_operator(position_hamiltonian))
self.assertTrue(is_hermitian(position_hamiltonian_operator))
# Diagonalize and confirm the same energy.
jw_momentum = jordan_wigner(momentum_hamiltonian)
jw_position = jordan_wigner(position_hamiltonian)
momentum_spectrum = eigenspectrum(jw_momentum)
position_spectrum = eigenspectrum(jw_position)
# Confirm momentum spectrum is shifted 2.8372/length_scale higher.
max_difference = numpy.amax(momentum_spectrum - position_spectrum)
min_difference = numpy.amax(momentum_spectrum - position_spectrum)
self.assertAlmostEqual(max_difference, 2.8372 / length_scale)
self.assertAlmostEqual(min_difference, 2.8372 / length_scale)
def test_plane_wave_hamiltonian_integration(self):
length_set = [2, 3, 4]
spinless_set = [True, False]
length_scale = 1.1
for geometry in [[('H', (0,)), ('H', (0.8,))], [('H', (0.1,))],
[('H', (0.1,))]]:
for l in length_set:
for spinless in spinless_set:
grid = Grid(dimensions=1, scale=length_scale, length=l)
h_plane_wave = plane_wave_hamiltonian(
grid, geometry, spinless, True, include_constant=False)
h_dual_basis = plane_wave_hamiltonian(
grid, geometry, spinless, False, include_constant=False)
# Test for Hermiticity
plane_wave_operator = get_sparse_operator(h_plane_wave)
dual_operator = get_sparse_operator(h_dual_basis)
self.assertTrue(is_hermitian((plane_wave_operator)))
self.assertTrue(is_hermitian(dual_operator))
jw_h_plane_wave = jordan_wigner(h_plane_wave)
jw_h_dual_basis = jordan_wigner(h_dual_basis)
h_plane_wave_spectrum = eigenspectrum(jw_h_plane_wave)
h_dual_basis_spectrum = eigenspectrum(jw_h_dual_basis)
max_diff = np.amax(h_plane_wave_spectrum -
h_dual_basis_spectrum)
min_diff = np.amin(h_plane_wave_spectrum -
h_dual_basis_spectrum)
self.assertAlmostEqual(max_diff, 0)
self.assertAlmostEqual(min_diff, 0)
def test_potential_integration(self):
# Compute potential energy operator in momentum and position space.
for length in [2, 3]:
grid = Grid(dimensions=2, length=length, scale=2.)
spinless = True
momentum_potential = plane_wave_potential(grid, spinless)
position_potential = dual_basis_potential(grid, spinless)
# Confirm they are Hermitian
momentum_potential_operator = (
get_sparse_operator(momentum_potential))
self.assertTrue(is_hermitian(momentum_potential_operator))
position_potential_operator = (
get_sparse_operator(position_potential))
self.assertTrue(is_hermitian(position_potential_operator))
# Diagonalize and confirm the same energy.
jw_momentum = jordan_wigner(momentum_potential)
jw_position = jordan_wigner(position_potential)
momentum_spectrum = eigenspectrum(jw_momentum)
position_spectrum = eigenspectrum(jw_position)
# Confirm spectra are the same.
difference = numpy.amax(
numpy.absolute(momentum_spectrum - position_spectrum))
self.assertAlmostEqual(difference, 0.)
def test_bravyi_kitaev(self):
hamiltonian, gs_energy = lih_hamiltonian()
code = bravyi_kitaev_code(4)
qubit_hamiltonian = binary_code_transform(hamiltonian, code)
self.assertAlmostEqual(gs_energy, eigenspectrum(qubit_hamiltonian)[0])
qubit_spectrum = eigenspectrum(qubit_hamiltonian)
fenwick_spectrum = eigenspectrum(bravyi_kitaev(hamiltonian))
for eigen_idx, eigenvalue in enumerate(qubit_spectrum):
self.assertAlmostEqual(eigenvalue, fenwick_spectrum[eigen_idx])
def test_one_body_square_decomposition(self):
# Initialize H2 InteractionOperator.
n_qubits = 4
filename = os.path.join(THIS_DIRECTORY, 'data',
'H2_sto-3g_singlet_0.7414')
molecule = MolecularData(filename=filename)
molecule_interaction = molecule.get_molecular_hamiltonian()
get_fermion_operator(molecule_interaction)
two_body_coefficients = molecule_interaction.two_body_tensor
# Decompose.
eigenvalues, one_body_squares, _, _ = (low_rank_two_body_decomposition(
two_body_coefficients, truncation_threshold=0))
rank = eigenvalues.size
for l in range(rank):
one_body_operator = FermionOperator()
for p, q in itertools.product(range(n_qubits), repeat=2):
term = ((p, 1), (q, 0))
coefficient = one_body_squares[l, p, q]
one_body_operator += FermionOperator(term, coefficient)
one_body_squared = one_body_operator**2
# Get the squared one-body operator via one-body decomposition.
if abs(eigenvalues[l]) < 1e-6:
with self.assertRaises(ValueError):
prepare_one_body_squared_evolution(one_body_squares[l])
continue
else:
density_density_matrix, basis_transformation_matrix = (
prepare_one_body_squared_evolution(one_body_squares[l]))
two_body_operator = FermionOperator()
for p, q in itertools.product(range(n_qubits), repeat=2):
term = ((p, 1), (p, 0), (q, 1), (q, 0))
coefficient = density_density_matrix[p, q]
two_body_operator += FermionOperator(term, coefficient)
# Confirm that the rotations diagonalize the one-body squares.
hopefully_diagonal = basis_transformation_matrix.dot(
numpy.dot(
one_body_squares[l],
numpy.transpose(
numpy.conjugate(basis_transformation_matrix))))
diagonal = numpy.diag(hopefully_diagonal)
difference = hopefully_diagonal - numpy.diag(diagonal)
self.assertAlmostEqual(0., numpy.amax(numpy.absolute(difference)))
density_density_alternative = numpy.outer(diagonal, diagonal)
difference = density_density_alternative - density_density_matrix
self.assertAlmostEqual(0., numpy.amax(numpy.absolute(difference)))
# Test spectra.
one_body_squared_spectrum = eigenspectrum(one_body_squared)
two_body_spectrum = eigenspectrum(two_body_operator)
difference = two_body_spectrum - one_body_squared_spectrum
self.assertAlmostEqual(0., numpy.amax(numpy.absolute(difference)))
def test_single_operator(self):
# Dummy operator acting only on 2 qubits of overall 4-qubit system
op = FermionOperator("0^ 1^ 1 0") + FermionOperator("1^ 0^ 0 1")
trafo_op = symmetry_conserving_bravyi_kitaev(op,
active_fermions=2,
active_orbitals=4)
# Check via eigenspectrum -- needs to stay the same
e_op = eigenspectrum(op)
e_trafo = eigenspectrum(trafo_op)
# Check eigenvalues
self.assertSequenceEqual(e_op.tolist(), e_trafo.tolist())
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))
def test_energy_reduce_symmetry_qubits(self):
# Generate the fermionic Hamiltonians,
# number of orbitals and number of electrons.
lih_sto_hamil, lih_sto_numorb, lih_sto_numel = LiH_sto3g()
# Use test function to reduce the qubits.
lih_sto_qbt = (symmetry_conserving_bravyi_kitaev(
lih_sto_hamil, lih_sto_numorb, lih_sto_numel))
self.assertAlmostEqual(
eigenspectrum(lih_sto_qbt)[0],
eigenspectrum(lih_sto_hamil)[0])
def test_bk_jw_hopping_operator(self):
# Check if the spectrum fits for a single hoppping operator
ho = FermionOperator(((1, 1), (4, 0))) + FermionOperator(
((4, 1), (1, 0)))
jw_ho = jordan_wigner(ho)
bk_ho = bravyi_kitaev(ho)
# Diagonalize and make sure the spectra are the same.
jw_spectrum = eigenspectrum(jw_ho)
bk_spectrum = eigenspectrum(bk_ho)
self.assertAlmostEqual(
0., numpy.amax(numpy.absolute(jw_spectrum - bk_spectrum)))
def test_bk_jw_number_operator(self):
# Check if number operator has the same spectrum in both
# BK and JW representations
n = number_operator(1, 0)
jw_n = jordan_wigner(n)
bk_n = bravyi_kitaev(n)
# Diagonalize and make sure the spectra are the same.
jw_spectrum = eigenspectrum(jw_n)
bk_spectrum = eigenspectrum(bk_n)
self.assertAlmostEqual(
0., numpy.amax(numpy.absolute(jw_spectrum - bk_spectrum)))
def test_bk_jw_number_operator_scaled(self):
# Check if number operator has the same spectrum in both
# JW and BK representations
n_qubits = 1
n = number_operator(n_qubits, 0, coefficient=2) # eigenspectrum (0,2)
jw_n = jordan_wigner(n)
bk_n = bravyi_kitaev(n)
# Diagonalize and make sure the spectra are the same.
jw_spectrum = eigenspectrum(jw_n)
bk_spectrum = eigenspectrum(bk_n)
self.assertAlmostEqual(
0., numpy.amax(numpy.absolute(jw_spectrum - bk_spectrum)))
def test_bk_jw_integration(self):
# This is a legacy test, which was a minimal failing example when
# optimization for hermitian operators was used.
# Minimal failing example:
fo = FermionOperator(((3, 1),))
jw = jordan_wigner(fo)
bk = bravyi_kitaev(fo)
jw_spectrum = eigenspectrum(jw)
bk_spectrum = eigenspectrum(bk)
self.assertAlmostEqual(
0., numpy.amax(numpy.absolute(jw_spectrum - bk_spectrum)))
def test_plane_wave_energy_cutoff(self):
grid = Grid(dimensions=1, length=5, scale=1.0)
spinless = True
e_cutoff = 20.0
hamiltonian_1 = jellium_model(grid, spinless, True, False)
jw_1 = jordan_wigner(hamiltonian_1)
spectrum_1 = eigenspectrum(jw_1)
hamiltonian_2 = jellium_model(grid, spinless, True, False, e_cutoff)
jw_2 = jordan_wigner(hamiltonian_2)
spectrum_2 = eigenspectrum(jw_2)
max_diff = numpy.amax(numpy.absolute(spectrum_1 - spectrum_2))
self.assertGreater(max_diff, 0.)
def test_plane_wave_energy_cutoff(self):
geometry = [('H', (0,)), ('H', (0.8,))]
grid = Grid(dimensions=1, scale=1.1, length=5)
e_cutoff = 50.0
h_1 = plane_wave_hamiltonian(grid, geometry, True, True, False)
jw_1 = jordan_wigner(h_1)
spectrum_1 = eigenspectrum(jw_1)
h_2 = plane_wave_hamiltonian(grid, geometry, True, True, False,
e_cutoff)
jw_2 = jordan_wigner(h_2)
spectrum_2 = eigenspectrum(jw_2)
max_diff = np.amax(np.absolute(spectrum_1 - spectrum_2))
self.assertGreater(max_diff, 0.)
def test_jordan_wigner(self):
hamiltonian, gs_energy = lih_hamiltonian()
code = jordan_wigner_code(4)
qubit_hamiltonian = binary_code_transform(hamiltonian, code)
self.assertAlmostEqual(gs_energy, eigenspectrum(qubit_hamiltonian)[0])
self.assertDictEqual(qubit_hamiltonian.terms,
jordan_wigner(hamiltonian).terms)
def lih_hamiltonian():
"""
Generate test Hamiltonian from LiH.
Args:
None
Return:
hamiltonian: FermionicOperator
spectrum: List of energies.
"""
geometry = [('Li', (0., 0., 0.)), ('H', (0., 0., 1.45))]
active_space_start = 1
active_space_stop = 3
molecule = MolecularData(geometry, 'sto-3g', 1, description="1.45")
molecule.load()
molecular_hamiltonian = molecule.get_molecular_hamiltonian(
occupied_indices=range(active_space_start),
active_indices=range(active_space_start, active_space_stop))
hamiltonian = get_fermion_operator(molecular_hamiltonian)
spectrum = eigenspectrum(hamiltonian)
return hamiltonian, spectrum
def test_bk_jw_number_operators(self):
# Check if a number operator has the same spectrum in both
# JW and BK representations
n_qubits = 2
n1 = number_operator(n_qubits, 0)
n2 = number_operator(n_qubits, 1)
n = n1 + n2
jw_n = jordan_wigner(n)
bk_n = bravyi_kitaev(n)
# Diagonalize and make sure the spectra are the same.
jw_spectrum = eigenspectrum(jw_n)
bk_spectrum = eigenspectrum(bk_n)
self.assertAlmostEqual(
0., numpy.amax(numpy.absolute(jw_spectrum - bk_spectrum)))
def test_weight_one_binary_addressing_code(self):
hamiltonian, gs_energy = lih_hamiltonian()
code = interleaved_code(8) * (2 * weight_one_binary_addressing_code(2))
qubit_hamiltonian = binary_code_transform(hamiltonian, code)
self.assertAlmostEqual(gs_energy, eigenspectrum(qubit_hamiltonian)[0])
with self.assertRaises(ValueError):
_ = interleaved_code(9)
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_bk_jw_integration_original(self):
# This is a legacy test, which was an example proposed by Ryan,
# failing when optimization for hermitian operators was used.
fermion_operator = FermionOperator(((3, 1), (2, 1), (1, 0), (0, 0)),
-4.3)
fermion_operator += FermionOperator(((3, 1), (1, 0)), 8.17)
fermion_operator += 3.2 * FermionOperator()
# Map to qubits and compare matrix versions.
jw_qubit_operator = jordan_wigner(fermion_operator)
bk_qubit_operator = bravyi_kitaev(fermion_operator)
# Diagonalize and make sure the spectra are the same.
jw_spectrum = eigenspectrum(jw_qubit_operator)
bk_spectrum = eigenspectrum(bk_qubit_operator)
self.assertAlmostEqual(0.,
numpy.amax(
numpy.absolute(jw_spectrum - bk_spectrum)),
places=5)
def test_reduce_terms(self):
"""Test reduce_terms function using LiH Hamiltonian."""
hamiltonian, spectrum = lih_hamiltonian()
qubit_hamiltonian = jordan_wigner(hamiltonian)
stab1 = QubitOperator('Z0 Z2', -1.0)
stab2 = QubitOperator('Z1 Z3', -1.0)
red_eigenspectrum = eigenspectrum(
reduce_number_of_terms(qubit_hamiltonian, stab1 + stab2))
self.assertAlmostEqual(spectrum[0], red_eigenspectrum[0])
def test_reduce_terms_auxiliar_functions_manual_input(self):
"""Test reduce_terms function using LiH Hamiltonian."""
hamiltonian, spectrum = lih_hamiltonian()
qubit_ham = jordan_wigner(hamiltonian)
stab1 = QubitOperator('Z0 Z2', -1.0)
stab2 = QubitOperator('Z1 Z3', -1.0)
red_ham1, _ = _reduce_terms(terms=qubit_ham,
stabilizer_list=[stab1, stab2],
manual_input=True,
fixed_positions=[0, 1])
red_ham2, _ = _reduce_terms_keep_length(terms=qubit_ham,
stabilizer_list=[stab1, stab2],
manual_input=True,
fixed_positions=[0, 1])
red_eigspct1 = eigenspectrum(red_ham1)
red_eigspct2 = eigenspectrum(red_ham2)
self.assertAlmostEqual(spectrum[0], red_eigspct1[0])
self.assertAlmostEqual(spectrum[0], red_eigspct2[0])
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_bk_jw_majoranas(self):
# Check if the Majorana operators have the same spectrum
# irrespectively of the transform.
a = FermionOperator(((1, 0),))
a_dag = FermionOperator(((1, 1),))
c = a + a_dag
d = 1j * (a_dag - a)
c_spins = [jordan_wigner(c), bravyi_kitaev(c)]
d_spins = [jordan_wigner(d), bravyi_kitaev(d)]
c_spectrum = [eigenspectrum(c_spins[0]), eigenspectrum(c_spins[1])]
d_spectrum = [eigenspectrum(d_spins[0]), eigenspectrum(d_spins[1])]
self.assertAlmostEqual(
0., numpy.amax(numpy.absolute(c_spectrum[0] - c_spectrum[1])))
self.assertAlmostEqual(
0., numpy.amax(numpy.absolute(d_spectrum[0] - d_spectrum[1])))
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 lih_hamiltonian():
geometry = [('Li', (0., 0., 0.)), ('H', (0., 0., 1.45))]
active_space_start = 1
active_space_stop = 3
molecule = MolecularData(geometry, 'sto-3g', 1, description="1.45")
molecule.load()
molecular_hamiltonian = molecule.get_molecular_hamiltonian(
occupied_indices=range(active_space_start),
active_indices=range(active_space_start, active_space_stop))
hamiltonian = get_fermion_operator(molecular_hamiltonian)
ground_state_energy = eigenspectrum(hamiltonian)[0]
return hamiltonian, ground_state_energy
def test_kinetic_integration(self):
# Compute kinetic energy operator in both momentum and position space.
grid = Grid(dimensions=2, length=2, scale=3.)
spinless = False
momentum_kinetic = plane_wave_kinetic(grid, spinless)
position_kinetic = dual_basis_kinetic(grid, spinless)
# Confirm they are Hermitian
momentum_kinetic_operator = get_sparse_operator(momentum_kinetic)
self.assertTrue(is_hermitian(momentum_kinetic_operator))
position_kinetic_operator = get_sparse_operator(position_kinetic)
self.assertTrue(is_hermitian(position_kinetic_operator))
# Confirm spectral match and hermiticity
for length in [2, 3, 4]:
grid = Grid(dimensions=1, length=length, scale=2.1)
spinless = False
momentum_kinetic = plane_wave_kinetic(grid, spinless)
position_kinetic = dual_basis_kinetic(grid, spinless)
# Confirm they are Hermitian
momentum_kinetic_operator = get_sparse_operator(momentum_kinetic)
self.assertTrue(is_hermitian(momentum_kinetic_operator))
position_kinetic_operator = get_sparse_operator(position_kinetic)
self.assertTrue(is_hermitian(position_kinetic_operator))
# Diagonalize and confirm the same energy.
jw_momentum = jordan_wigner(momentum_kinetic)
jw_position = jordan_wigner(position_kinetic)
momentum_spectrum = eigenspectrum(jw_momentum, 2 * length)
position_spectrum = eigenspectrum(jw_position, 2 * length)
# Confirm spectra are the same.
difference = numpy.amax(
numpy.absolute(momentum_spectrum - position_spectrum))
self.assertAlmostEqual(difference, 0.)