def expand_kpts(self):
""" Take a list of qpoints and symmetry operations and return the full brillouin zone
with the corresponding index in the irreducible brillouin zone
"""
#check if the kpoints were already exapnded
if self.expanded == True:
return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes
kpoints_indexes = []
kpoints_full = []
symmetry_indexes = []
#kpoints in the full brillouin zone organized per index
kpoints_full_i = {}
#expand using symmetries
for nk, k in enumerate(self.car_kpoints):
for ns, sym in enumerate(self.sym_car):
new_k = np.dot(sym, k)
#check if the point is inside the bounds
k_red = car_red([new_k], self.rlat)[0]
k_bz = (k_red + atol) % 1
#if the index in not in the dicitonary add a list
if nk not in kpoints_full_i:
kpoints_full_i[nk] = []
#if the vector is not in the list of this index add it
if not vec_in_list(k_bz, kpoints_full_i[nk]):
kpoints_full_i[nk].append(k_bz)
kpoints_full.append(new_k)
kpoints_indexes.append(nk)
symmetry_indexes.append(ns)
#calculate the weights of each of the kpoints in the irreducible brillouin zone
self.full_nkpoints = len(kpoints_full)
weights = np.zeros([self.nkpoints])
for nk in kpoints_full_i:
weights[nk] = float(len(kpoints_full_i[nk])) / self.full_nkpoints
#set the variables
self.expanded = True
self.weights = np.array(weights)
self.kpoints_full = np.array(kpoints_full)
self.kpoints_indexes = np.array(kpoints_indexes)
self.symmetry_indexes = np.array(symmetry_indexes)
print("%d kpoints expanded to %d" %
(len(self.car_kpoints), len(kpoints_full)))
return self.kpoints_full, self.kpoints_indexes, self.symmetry_indexes
def red_kpoints(self):
"""convert from cartesian coordinates to reduced coordinates"""
if not hasattr(self, "_red_kpoints"):
self._red_kpoints = car_red(self.car_kpoints, self.rlat)
return self._red_kpoints
def red_atomic_positions(self):
return car_red(self.car_atomic_positions, self.lat)