def test_cons_specific_volume(self):
wanted = [2, 6, 12, 41]
got = []
cg = CG(self.fcc_pcell)
for v in [1, 2, 3, 4]:
con = cg.cons_specific_volume([(1, 5), (2,)], v)
got.append(len([i for i in con]))
self.assertEqual(got, wanted)
def test_cons_specific_volume_c(self):
wanted = [7]
got = []
cg = CG(self.fcc_pcell)
for v in [4]:
con = cg.cons_specific_volume([(1, 5), (2,)], v, e_num=(3, 1))
got.append(len([i for i in con]))
self.assertEqual(got, wanted)
def test_cons_specific_cell_and_c(self):
# FCC conventional cell
fcc_latt = [5, 0, 0,
0, 5, 0,
0, 0, 5]
fcc_pos = [(0, 0, 0),
(0, 0.5, 0.5),
(0.5, 0, 0.5),
(0.5, 0.5, 0)]
fcc_atoms = [0, 0, 0, 0]
con_cell = Cell(fcc_latt, fcc_pos, fcc_atoms)
cg = CG(con_cell)
con = cg.cons_specific_cell(
[(2, 3, 4), (2, 3, 4), (2, 3, 4), (2, 3, 4)], e_num=(2, 1, 1))
# number of all configurations
wanted = 1
got = len([i for i in con])
self.assertEqual(got, wanted)
# Zinc-blende conventional cell
fcc_latt = [5, 0, 0,
0, 5, 0,
0, 0, 5]
fcc_pos = [(0, 0, 0),
(0, 0.5, 0.5),
(0.5, 0, 0.5),
(0.5, 0.5, 0),
(0.25, 0.25, 0.25),
(0.75, 0.75, 0.25),
(0.75, 0.25, 0.75),
(0.25, 0.75, 0.75)]
fcc_atoms = [0, 0, 0, 0, 1, 1, 1, 1]
con_cell = Cell(fcc_latt, fcc_pos, fcc_atoms)
cg = CG(con_cell)
con = cg.cons_specific_cell(
[(2, 3, 4), (2, 3, 4), (2, 3, 4), (2, 3, 4), (1, ), (1, ), (1, ), (1,)], e_num=(2, 1, 1))
# number of all configurations
wanted = 1
got = len([i for i in con])
self.assertEqual(got, wanted)
def test_cons_max_volume(self):
# 最大体积下可能产生的所有结构的总和，不包含超胞。
wanted = [2, 4, 10, 29]
got = []
cg = CG(self.fcc_pcell)
for v in [1, 2, 3, 4]:
con = cg.cons_max_volume([(1, 5), (2,)], v)
got.append(len([i for i in con]))
self.assertEqual(got, wanted)
def test_cons_specific_cell(self):
fcc_latt = [5, 0, 0,
0, 5, 0,
0, 0, 5]
fcc_pos = [(0, 0, 0),
(0, 0.5, 0.5),
(0.5, 0, 0.5),
(0.5, 0.5, 0)]
fcc_atoms = [0, 0, 0, 0]
con_cell = Cell(fcc_latt, fcc_pos, fcc_atoms)
cg = CG(con_cell)
con = cg.cons_specific_cell([(2, 3), (2, 3), (2, 3), (2, 3)])
# number of all configurations
wanted = 5
got = len([i for i in con])
self.assertEqual(got, wanted)