def test_get_cell(self):
c = Specie("Cu")
t = Specie("Ti")
m = [[-0.5, -0.5, -0.5], [-0.5, 0.5, 0.5], [0.5, -0.5, 0.5]]
sites01 = [[[c]]]
sites02 = [[[t, c, t], [t, t, c]]]
sg01 = SitesGrid(sites01)
sg02 = SitesGrid(sites02)
cstru01 = CStru(m, sg01)
cstru02 = CStru(m, sg02)
lat01, pos01, num01 = cstru01.get_cell()
lat02, pos02, num02 = cstru02.get_cell()
self.assertTrue(
np.allclose(
lat01,
np.array([[-0.5, -0.5, -0.5], [-0.5, 0.5, 0.5],
[0.5, -0.5, 0.5]])))
self.assertTrue(np.allclose(pos01, np.array([[0, 0, 0]])))
self.assertTrue(np.allclose(num01, np.array([29])))
self.assertTrue(
np.allclose(
lat02,
np.array([[-0.5, -0.5, -0.5], [-1, 1, 1], [1.5, -1.5, 1.5]])))
self.assertTrue(
np.allclose(
pos02,
np.array([[0, 0, 0], [0, 0, 1 / 3], [0, 0,
2 / 3], [0, 1 / 2, 0],
[0, 1 / 2, 1 / 3], [0, 1 / 2, 2 / 3]])))
self.assertTrue(np.allclose(num02, np.array([22, 29, 22, 22, 22, 29])))
def test_update_isoset(self):
c = Specie("Cu")
t = Specie("Ti")
m = [[-0.5, -0.5, -0.5],
[-0.5, 0.5, 0.5],
[ 0.5, -0.5, 0.5]]
ele_sea = SitesGrid.sea(2, 2, 2, c)
cell_mother_stru = CStru(m, ele_sea).get_cell()
sym = get_symmetry(cell_mother_stru, symprec=1e-5)
ops = [(r, t) for r, t in zip(sym['rotations'], sym['translations'])]
sym_perm = sogen.get_permutation_cell(cell_mother_stru)
sites_0 = [[[c, c],
[c, c]],
[[c, c],
[t, c]]]
sg_0 = SitesGrid(sites_0)
cstru01 = CStru(m, sg_0)
number01 = cstru01.get_cell()[2]
isoset_init = set()
isoset_init_copy = isoset_init.copy()
isoset_a01 = sogen._update_isoset(isoset_init, number01, sym_perm)
self.assertNotEqual(isoset_a01, isoset_init_copy)
self.assertIsInstance(isoset_a01, set)
isoset_a01_copy = isoset_a01.copy()
isoset_a02 = sogen._update_isoset(isoset_a01, number01, sym_perm)
self.assertEqual(isoset_a02, isoset_a01_copy)
self.assertLessEqual(len(isoset_a01), len(ops))