def test_4_sgops(self):
"""Tests the space group finder that returns all the rotation matrices for a
lattice.
"""
from celib.symmetry_module import get_spacegroup
result = get_spacegroup(self.lattice, self.atomtypes, self.basis, True,
1e-10)
#The FCC lattice has 48 point group operations; we want to check each of them
#against the correct values.
self.assertEqual(result.sg_op.shape, (3, 3, 48))
#We have to load the correct symmetry operations from file to check against.
sgops = path.join(self.fdir, "sgops.dat")
with open(sgops) as f:
lines = f.readlines()
model = self._read_sgopgs(lines, 48)
for i in range(48):
self.assertTrue(
allclose(model[i], result.sg_op[:, :, i]),
"\n{}\n{}\n\n{}".format(i, model[i], result.sg_op[:, :, i]))
def test_4_sgops(self):
"""Tests the space group finder that returns all the rotation matrices for a
lattice.
"""
from celib.symmetry_module import get_spacegroup
result = get_spacegroup(self.lattice, self.atomtypes, self.basis, True, 1e-10)
# The FCC lattice has 48 point group operations; we want to check each of them
# against the correct values.
self.assertEqual(result.sg_op.shape, (3, 3, 48))
# We have to load the correct symmetry operations from file to check against.
sgops = path.join(self.fdir, "sgops.dat")
with open(sgops) as f:
lines = f.readlines()
model = self._read_sgopgs(lines, 48)
for i in range(48):
self.assertTrue(
allclose(model[i], result.sg_op[:, :, i]), "\n{}\n{}\n\n{}".format(i, model[i], result.sg_op[:, :, i])
)
from celib.symmetry_module import make_primitive, get_spacegroup
from numpy import array, reshape
a = array([[.5, .5, 0], [0, .5, .5], [.5, 0, .5]])
b = array([1])
c = array([[0], [0], [0]])
result = get_spacegroup(a, b, c, True, 1e-10)
print(result.sg_op.flags)
for i in range(7):
print(result.sg_op[:, :, i])
#result = make_primitive(a, b, c, True, 1e-10)
from celib.symmetry_module import make_primitive, get_spacegroup
from numpy import array, reshape
a = array([[.5,.5,0],[0,.5,.5],[.5,0,.5]])
b = array([1])
c = array([[0],[0],[0]])
result = get_spacegroup(a, b, c, True, 1e-10)
print(result.sg_op.flags)
for i in range(7):
print(result.sg_op[:,:,i])
#result = make_primitive(a, b, c, True, 1e-10)
