def test_make_atomic_lattice_0d_raise_error(self):
spacing = 1.7
basis = 'sto-3g'
atom_type = 'H'
atom_dim = 0
with self.assertRaises(MolecularLatticeError):
make_atomic_lattice(atom_dim, atom_dim, atom_dim, spacing, basis,
atom_type)
def test_make_atomic_lattice_1d(self):
spacing = 1.7
basis = 'sto-3g'
atom_type = 'H'
for n_atoms in range(2, 10):
molecule = make_atomic_lattice(n_atoms, 1, 1, spacing, basis,
atom_type)
# Check that the spacing between the atoms is correct.
for atom_index in range(n_atoms):
if atom_index:
atom_b = molecule.geometry[atom_index]
coords_b = atom_b[1]
atom_a = molecule.geometry[atom_index - 1]
coords_a = atom_a[1]
self.assertAlmostEqual(coords_b[0] - coords_a[0], spacing)
self.assertAlmostEqual(coords_b[1] - coords_a[1], 0)
self.assertAlmostEqual(coords_b[2] - coords_a[2], 0)
def test_make_atomic_lattice_2d(self):
spacing = 1.7
basis = 'sto-3g'
atom_type = 'H'
atom_dim = 7
molecule = make_atomic_lattice(atom_dim, atom_dim, 1, spacing, basis,
atom_type)
# Check that the spacing between the atoms is correct.
for atom in range(atom_dim**2):
coords = molecule.geometry[atom][1]
# Check y-coord.
grid_y = atom % atom_dim
self.assertAlmostEqual(coords[1], spacing * grid_y)
# Check x-coord.
grid_x = atom // atom_dim
self.assertAlmostEqual(coords[0], spacing * grid_x)