def test_hf_state_plane_wave_basis_lowest_single_determinant_state(self):
grid_length = 7
dimension = 1
spinless = True
n_particles = 4
length_scale = 2.0
grid = Grid(dimension, grid_length, length_scale)
hamiltonian = jellium_model(grid, spinless)
hamiltonian_sparse = get_sparse_operator(hamiltonian)
hf_state = hartree_fock_state_jellium(grid,
n_particles,
spinless,
plane_wave=True)
HF_energy = expectation(hamiltonian_sparse, hf_state)
for occupied_orbitals in permutations([1] * n_particles + [0] *
(grid_length - n_particles)):
state_index = numpy.sum(2**numpy.array(occupied_orbitals))
HF_competitor = numpy.zeros(2**grid_length)
HF_competitor[state_index] = 1.0
self.assertLessEqual(
HF_energy, expectation(hamiltonian_sparse, HF_competitor))
def test_hf_state_energy_close_to_ground_energy_at_high_density(self):
grid_length = 8
dimension = 1
spinless = True
n_particles = grid_length**dimension // 2
# High density -> small length_scale.
length_scale = 0.25
grid = Grid(dimension, grid_length, length_scale)
hamiltonian = jellium_model(grid, spinless)
hamiltonian_sparse = get_sparse_operator(hamiltonian)
hf_state = hartree_fock_state_jellium(grid,
n_particles,
spinless,
plane_wave=True)
restricted_hamiltonian = jw_number_restrict_operator(
hamiltonian_sparse, n_particles)
E_g = get_ground_state(restricted_hamiltonian)[0]
E_HF_plane_wave = expectation(hamiltonian_sparse, hf_state)
self.assertAlmostEqual(E_g, E_HF_plane_wave, places=5)
def test_hf_state_energy_same_in_plane_wave_and_dual_basis(self):
grid_length = 4
dimension = 1
wigner_seitz_radius = 10.0
spinless = False
n_orbitals = grid_length**dimension
if not spinless:
n_orbitals *= 2
n_particles = n_orbitals // 2
length_scale = wigner_seitz_length_scale(wigner_seitz_radius,
n_particles, dimension)
grid = Grid(dimension, grid_length, length_scale)
hamiltonian = jellium_model(grid, spinless)
hamiltonian_dual_basis = jellium_model(grid,
spinless,
plane_wave=False)
# Get the Hamiltonians as sparse operators.
hamiltonian_sparse = get_sparse_operator(hamiltonian)
hamiltonian_dual_sparse = get_sparse_operator(hamiltonian_dual_basis)
hf_state = hartree_fock_state_jellium(grid,
n_particles,
spinless,
plane_wave=True)
hf_state_dual = hartree_fock_state_jellium(grid,
n_particles,
spinless,
plane_wave=False)
E_HF_plane_wave = expectation(hamiltonian_sparse, hf_state)
E_HF_dual = expectation(hamiltonian_dual_sparse, hf_state_dual)
self.assertAlmostEqual(E_HF_dual, E_HF_plane_wave)
