_jellium_hf_state_test.py 文件源码

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 = csr_matrix(([1.0], ([state_index], [0])),
                                       shape=(2 ** grid_length, 1))

            self.assertLessEqual(
                HF_energy, expectation(hamiltonian_sparse, HF_competitor))