def generate_surface_vectors(self, film_millers, substrate_millers):
"""
Generates the film/substrate slab combinations for a set of given
miller indices
Args:
film_millers(array): all miller indices to generate slabs for
film
substrate_millers(array): all miller indices to generate slabs
for substrate
"""
vector_sets = []
for f in film_millers:
film_slab = SlabGenerator(self.film, f, 20, 15,
primitive=False).get_slab()
film_vectors = reduce_vectors(film_slab.lattice.matrix[0],
film_slab.lattice.matrix[1])
for s in substrate_millers:
substrate_slab = SlabGenerator(self.substrate,
s,
20,
15,
primitive=False).get_slab()
substrate_vectors = reduce_vectors(
substrate_slab.lattice.matrix[0],
substrate_slab.lattice.matrix[1])
vector_sets.append((film_vectors, substrate_vectors, f, s))
return vector_sets
def test_zsl(self):
z = ZSLGenerator()
self.assertAlmostEqual(fast_norm([3, 2, 1]), 3.7416573867739413)
self.assertArrayEqual(reduce_vectors([1, 0, 0], [2, 2, 0]), [[1, 0, 0], [0, 2, 0]])
self.assertEqual(vec_area([1, 0, 0], [0, 2, 0]), 2)
self.assertArrayEqual(list(get_factors(18)), [1, 2, 3, 6, 9, 18])
self.assertTrue(z.is_same_vectors([[1.01, 0, 0], [0, 2, 0]], [[1, 0, 0], [0, 2.01, 0]]))
self.assertFalse(z.is_same_vectors([[1.01, 2, 0], [0, 2, 0]], [[1, 0, 0], [0, 2.01, 0]]))
matches = list(z(self.film.lattice.matrix[:2], self.substrate.lattice.matrix[:2]))
self.assertEqual(len(matches), 8)