def test_make_screw_quadrupole_kink(self):
"""Test the total number of atoms in the quadrupole double kink configuration"""
alat = 3.14
n1u = 5
kink_length = 20
kink, _, _ = sd.make_screw_quadrupole_kink(alat=alat,
n1u=n1u,
kink_length=kink_length)
quadrupole_base, _, _, _ = sd.make_screw_quadrupole(alat=alat, n1u=n1u)
self.assertEqual(len(kink), len(quadrupole_base) * 2 * kink_length)
def test_slice_long_dislo(self):
"""Function to test slicing tool"""
alat = 3.14339177996466
b = np.sqrt(3.0) * alat / 2.0
n1u = 5
kink_length = 20
kink, straight_dislo, kink_bulk = sd.make_screw_quadrupole_kink(
alat=alat, n1u=n1u, kink_length=kink_length)
quadrupole_base, _, _, _ = sd.make_screw_quadrupole(alat=alat, n1u=n1u)
sliced_kink, core_positions = sd.slice_long_dislo(kink, kink_bulk, b)
# check the number of sliced configurations is equal to length of 2 * kink_length * 3 (for double kink)
self.assertEqual(len(sliced_kink), kink_length * 3 * 2)
# check that the bulk and kink slices are the same size
bulk_sizes = [len(slice[0]) for slice in sliced_kink]
kink_sizes = [len(slice[1]) for slice in sliced_kink]
self.assertArrayAlmostEqual(bulk_sizes, kink_sizes)
# check that the size of slices are the same as single b configuration
self.assertArrayAlmostEqual(len(quadrupole_base),
len(sliced_kink[0][0]))
right_kink, straight_dislo, kink_bulk = sd.make_screw_quadrupole_kink(
alat=alat, n1u=n1u, kind="right", kink_length=kink_length)
sliced_right_kink, _ = sd.slice_long_dislo(right_kink, kink_bulk, b)
# check the number of sliced configurations is equal to length of kink_length * 3 - 2 (for right kink)
self.assertEqual(len(sliced_right_kink), kink_length * 3 - 2)
left_kink, straight_dislo, kink_bulk = sd.make_screw_quadrupole_kink(
alat=alat, n1u=n1u, kind="left", kink_length=kink_length)
sliced_left_kink, _ = sd.slice_long_dislo(left_kink, kink_bulk, b)
# check the number of sliced configurations is equal to length of kink_length * 3 - 1 (for left kink)
self.assertEqual(len(sliced_left_kink), kink_length * 3 - 1)