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_plane_wave_hamiltonian_bad_geometry(self):
grid = Grid(dimensions=1, scale=1.0, length=4)
with self.assertRaises(ValueError):
plane_wave_hamiltonian(grid, geometry=[('H', (0, 0, 0))])
with self.assertRaises(ValueError):
plane_wave_hamiltonian(grid,
geometry=[('H', (0, 0, 0))],
include_constant=True)
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_dual_basis_hamiltonian(self):
grid = Grid(dimensions=2, length=3, scale=1.)
spinless_set = [True, False]
geometry = [('H', (0, 0)), ('H', (0.5, 0.8))]
for spinless in spinless_set:
fermion_hamiltonian = plane_wave_hamiltonian(
grid, geometry, spinless, False, include_constant=False)
qubit_hamiltonian = jordan_wigner(fermion_hamiltonian)
test_hamiltonian = jordan_wigner_dual_basis_hamiltonian(
grid, geometry, spinless, include_constant=False)
self.assertTrue(test_hamiltonian == qubit_hamiltonian)
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
# h_1 to also accept period_cutoff for real integration test.
geometry = [('H', (0,)), ('H', (0.8,))]
grid = Grid(dimensions=1, scale=1.1, length=5)
period_cutoff = 50.0
h_1 = plane_wave_hamiltonian(grid, geometry, True, True, False, None)
jw_1 = jordan_wigner(h_1)
spectrum_1 = eigenspectrum(jw_1)
h_2 = plane_wave_hamiltonian(grid, geometry, True, True, False, None,
True, period_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.)
# TODO: This is only for code coverage. Remove after having real
# integration test.
plane_wave_hamiltonian(grid, geometry, True, True, False, None, True)
def test_plane_wave_hamiltonian_bad_element(self):
grid = Grid(dimensions=3, scale=1.0, length=4)
with self.assertRaises(ValueError):
plane_wave_hamiltonian(grid, geometry=[('Unobtainium', (0, 0, 0))])
def test_plane_wave_hamiltonian_default_to_jellium_with_no_geometry(self):
grid = Grid(dimensions=1, scale=1.0, length=4)
self.assertTrue(plane_wave_hamiltonian(grid) == jellium_model(grid))