def test_get_vector_along_lattice_directions(self):
lattice_mat = np.array([[0.5, 0., 0.],
[0.5, np.sqrt(3) / 2., 0.],
[0., 0., 1.0]])
lattice = Lattice(lattice_mat)
cart_coord = np.array([0.5, np.sqrt(3)/4., 0.5])
latt_coord = np.array([0.25, 0.5, 0.5])
from_direct = lattice.get_fractional_coords(cart_coord) * lattice.lengths_and_angles[0]
self.assertArrayAlmostEqual(lattice.get_vector_along_lattice_directions(cart_coord), from_direct)
self.assertArrayAlmostEqual(lattice.get_vector_along_lattice_directions(cart_coord), latt_coord)
self.assertArrayEqual(lattice.get_vector_along_lattice_directions(cart_coord).shape, [3,])
self.assertArrayEqual(lattice.get_vector_along_lattice_directions(cart_coord.reshape([1,3])).shape, [1,3])
def test_get_vector_along_lattice_directions(self):
lattice_mat = np.array(
[[0.5, 0.0, 0.0], [0.5, np.sqrt(3) / 2.0, 0.0], [0.0, 0.0, 1.0]]
)
lattice = Lattice(lattice_mat)
cart_coord = np.array([0.5, np.sqrt(3) / 4.0, 0.5])
latt_coord = np.array([0.25, 0.5, 0.5])
from_direct = lattice.get_fractional_coords(cart_coord) * lattice.lengths
self.assertArrayAlmostEqual(
lattice.get_vector_along_lattice_directions(cart_coord), from_direct
)
self.assertArrayAlmostEqual(
lattice.get_vector_along_lattice_directions(cart_coord), latt_coord
)
self.assertArrayEqual(
lattice.get_vector_along_lattice_directions(cart_coord).shape, [3,]
)
self.assertArrayEqual(
lattice.get_vector_along_lattice_directions(
cart_coord.reshape([1, 3])
).shape,
[1, 3],
)
