def test_kpointlist(self):
"""Test KpointList."""
lattice = self.lattice
frac_coords = [0, 0, 0, 1 / 2, 1 / 2, 1 / 2, 1 / 3, 1 / 3, 1 / 3]
weights = [0.1, 0.2, 0.7]
klist = KpointList(lattice, frac_coords, weights=weights)
repr(klist)
str(klist)
self.serialize_with_pickle(klist, protocols=[-1])
self.assertMSONable(klist, test_if_subclass=False)
self.assert_equal(klist.frac_coords.flatten(), frac_coords)
self.assert_equal(klist.get_cart_coords(),
np.reshape([k.cart_coords for k in klist], (-1, 3)))
assert klist.sum_weights() == 1
assert len(klist) == 3
for i, kpoint in enumerate(klist):
assert kpoint in klist
assert klist.count(kpoint) == 1
assert klist.index(kpoint) == i
assert klist.find(kpoint) == i
# Changing the weight of the Kpoint object should change the weights of klist.
for kpoint in klist:
kpoint.set_weight(1.0)
assert np.all(klist.weights == 1.0)
# Test find_closest
iclose, kclose, dist = klist.find_closest([0, 0, 0])
assert iclose == 0 and dist == 0.
iclose, kclose, dist = klist.find_closest(
Kpoint([0.001, 0.002, 0.003], klist.reciprocal_lattice))
assert iclose == 0
self.assert_almost_equal(dist, 0.001984943324127921)
# Compute mapping k_index --> (k + q)_index, g0
k2kqg = klist.get_k2kqg_map((0, 0, 0))
assert all(ikq == ik for ik, (ikq, g0) in k2kqg.items())
k2kqg = klist.get_k2kqg_map((1 / 2, 1 / 2, 1 / 2))
assert len(k2kqg) == 2
assert k2kqg[0][0] == 1 and np.all(k2kqg[0][1] == 0)
assert k2kqg[1][0] == 0 and np.all(k2kqg[1][1] == 1)
frac_coords = [0, 0, 0, 1 / 2, 1 / 3, 1 / 3]
other_klist = KpointList(lattice, frac_coords)
# Test __add__
add_klist = klist + other_klist
for k in itertools.chain(klist, other_klist):
assert k in add_klist
assert add_klist.count([0, 0, 0]) == 2
# Remove duplicated k-points.
add_klist = add_klist.remove_duplicated()
assert add_klist.count([0, 0, 0]) == 1
assert len(add_klist) == 4
assert add_klist == add_klist.remove_duplicated()
frac_coords = [1 / 2, 1 / 2, 1 / 2, 1 / 2, 1 / 2, 1 / 2]
klist = KpointList(lattice, frac_coords, weights=None)
assert np.all(klist.get_all_kindices([1 / 2, 1 / 2, 1 / 2]) == [0, 1])
with self.assertRaises(ValueError):
klist.index((0, 0, 0))
