def _set_triplets(self):
if self._is_nosym:
if self._log_level:
print "Triplets at q without considering symmetry"
sys.stdout.flush()
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_triplets,
map_q) = get_nosym_triplets_at_q(
self._grid_point,
self._mesh,
self._reciprocal_lattice,
with_bz_map=True)
else:
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_triplets,
map_q) = get_triplets_at_q(
self._grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
self._reciprocal_lattice)
def _set_triplets(self):
primitive_lattice = self._primitive.get_cell()
if self._is_nosym:
if self._log_level:
print "Triplets at q without considering symmetry"
sys.stdout.flush()
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_triplets,
map_q) = get_nosym_triplets_at_q(
self._grid_point,
self._mesh,
primitive_lattice)
else:
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_q) = get_triplets_at_q(
self._grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
primitive_lattice)
def _set_triplets(self):
if not self._is_mesh_symmetry:
if self._log_level:
print("Triplets at q without considering symmetry")
sys.stdout.flush()
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_triplets,
map_q) = get_nosym_triplets_at_q(
self._grid_point,
self._mesh,
self._reciprocal_lattice,
with_bz_map=True)
else:
(self._triplets_at_q,
self._weights_at_q,
self._grid_address,
self._bz_map,
map_triplets,
map_q) = get_triplets_at_q(
self._grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
self._reciprocal_lattice)
def set_grid_point(self, grid_point, stores_triplets_map=False):
reciprocal_lattice = np.linalg.inv(self._primitive.get_cell())
if not self._is_mesh_symmetry:
(triplets_at_q,
weights_at_q,
grid_address,
bz_map,
triplets_map_at_q,
ir_map_at_q) = get_nosym_triplets_at_q(
grid_point,
self._mesh,
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
else:
(triplets_at_q,
weights_at_q,
grid_address,
bz_map,
triplets_map_at_q,
ir_map_at_q)= get_triplets_at_q(
grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
for triplet in triplets_at_q:
sum_q = (grid_address[triplet]).sum(axis=0)
if (sum_q % self._mesh != 0).any():
print("============= Warning ==================")
print("%s" % triplet)
for tp in triplet:
print("%s %s" %
(grid_address[tp],
np.linalg.norm(
np.dot(reciprocal_lattice,
grid_address[tp] /
self._mesh.astype('double')))))
print("%s" % sum_q)
print("============= Warning ==================")
self._grid_point = grid_point
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
self._triplets_map_at_q = triplets_map_at_q
self._grid_address = grid_address
self._bz_map = bz_map
self._ir_map_at_q = ir_map_at_q
self.set_phonons(self._triplets_at_q.ravel())
def set_grid_point(self, grid_point, stores_triplets_map=False):
reciprocal_lattice = np.linalg.inv(self._primitive.get_cell())
if self._is_nosym:
(triplets_at_q,
weights_at_q,
grid_address,
bz_map,
triplets_map_at_q,
ir_map_at_q) = get_nosym_triplets_at_q(
grid_point,
self._mesh,
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
else:
(triplets_at_q,
weights_at_q,
grid_address,
bz_map,
triplets_map_at_q,
ir_map_at_q)= get_triplets_at_q(
grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
for triplet in triplets_at_q:
sum_q = (grid_address[triplet]).sum(axis=0)
if (sum_q % self._mesh != 0).any():
print "============= Warning =================="
print triplet
for tp in triplet:
print grid_address[tp],
print np.linalg.norm(
np.dot(reciprocal_lattice,
grid_address[tp] / self._mesh))
print sum_q
print "============= Warning =================="
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
self._triplets_map_at_q = triplets_map_at_q
self._grid_address = grid_address
self._bz_map = bz_map
self._ir_map_at_q = ir_map_at_q
def set_grid_point(self, grid_point, stores_triplets_map=False):
reciprocal_lattice = np.linalg.inv(self._primitive.get_cell())
if not self._is_mesh_symmetry:
(triplets_at_q, weights_at_q, grid_address, bz_map,
triplets_map_at_q, ir_map_at_q) = get_nosym_triplets_at_q(
grid_point,
self._mesh,
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
else:
(triplets_at_q, weights_at_q, grid_address, bz_map,
triplets_map_at_q, ir_map_at_q) = get_triplets_at_q(
grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
for triplet in triplets_at_q:
sum_q = (grid_address[triplet]).sum(axis=0)
if (sum_q % self._mesh != 0).any():
print("============= Warning ==================")
print("%s" % triplet)
for tp in triplet:
print("%s %s" %
(grid_address[tp],
np.linalg.norm(
np.dot(
reciprocal_lattice, grid_address[tp] /
self._mesh.astype('double')))))
print("%s" % sum_q)
print("============= Warning ==================")
self._grid_point = grid_point
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
self._triplets_map_at_q = triplets_map_at_q
self._grid_address = grid_address
self._bz_map = bz_map
self._ir_map_at_q = ir_map_at_q
self.set_phonons(self._triplets_at_q.ravel())
def set_grid_point(self, grid_point, stores_triplets_map=False):
reciprocal_lattice = np.linalg.inv(self._primitive.get_cell())
if self._is_nosym:
(triplets_at_q,
weights_at_q,
grid_address,
bz_map,
triplets_map_at_q,
ir_map_at_q) = get_nosym_triplets_at_q(
grid_point,
self._mesh,
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
else:
(triplets_at_q,
weights_at_q,
grid_address,
bz_map,
triplets_map_at_q,
ir_map_at_q)= get_triplets_at_q(
grid_point,
self._mesh,
self._symmetry.get_pointgroup_operations(),
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
for triplet in triplets_at_q:
sum_q = (grid_address[triplet]).sum(axis=0)
if (sum_q % self._mesh != 0).any():
print "============= Warning =================="
print triplet
print grid_address[triplet]
print sum_q
print "============= Warning =================="
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
self._triplets_map_at_q = triplets_map_at_q
self._grid_address = grid_address
self._bz_map = bz_map
self._ir_map_at_q = ir_map_at_q
def set_grid_point(self, grid_point, i=None, stores_triplets_map=False):
if i==None:
self._grid_point = grid_point
if self._grid_points is not None:
self._i = np.where(grid_point == self._grid_points)[0][0]
else:
self._i = i
self._grid_point = self._grid_points[i]
if self._triplets is not None:
self._triplets_at_q = self._triplets[self._i]
self._weights_at_q = self._weights[self._i]
self._triplets_address = self._grid_address[self._triplets_at_q]
if self._is_dispersed:
self._triplets_uniq_index_at_grid = self._unique_triplets[self._i]
self._triplets_maping_at_grid = self._triplets_mappings[self._i]
self._triplet_sequence_at_grid = self._triplets_sequence[self._i]
else:
reciprocal_lattice = np.linalg.inv(self._primitive.get_cell())
if self._is_nosym:
(triplets_at_q,
weights_at_q,
grid_address,
bz_map,
triplets_map_at_q,
ir_map_at_q) = get_nosym_triplets_at_q(
grid_point,
self._mesh,
reciprocal_lattice,
stores_triplets_map=stores_triplets_map)
if self._is_dispersed:
self._triplets_uniq_index_at_grid = np.arange(len(triplets_at_q), dtype="intc")
self._triplets_maping_at_grid = np.arange(len(triplets_at_q), dtype="intc")
self._triplet_sequence_at_grid = np.arange(3, dtype="intc")[np.newaxis].repeat(len(triplets_at_q))
else:
(triples_at_q_crude,
weights_at_q,
grid_address,
grid_map)=\
get_triplets_at_q_crude(grid_point, self._mesh, self._point_group_operations)
(triplets_at_q,
weights,
bz_grid_address,
bz_map)=\
get_BZ_triplets_at_q(grid_point, self._mesh, reciprocal_lattice, grid_address, grid_map)
if self._is_dispersed:
(unique_triplet_nums,
triplets_mappings,
triplet_sequence) = \
reduce_triplets_by_permutation_symmetry([triples_at_q_crude],
self._mesh,
first_mapping=self._grid_mapping,
first_rotation=self._kpoint_operations[self._grid_mapping_rot],
second_mapping=np.array([grid_map]))
self._triplets_uniq_index_at_grid = unique_triplet_nums
self._triplets_maping_at_grid = triplets_mappings[0]
self._triplet_sequence_at_grid = triplet_sequence[0]
sum_qs = bz_grid_address[triplets_at_q].sum(axis=1)
resi = sum_qs % self._mesh
if (resi != 0).any():
triplets = triplets_at_q[np.where(resi != 0)[0]]
print "============= Warning =================="
print triplets
print sum_qs
print "============= Warning =================="
self._triplets_at_q = triplets_at_q
self._weights_at_q = weights_at_q
self._ir_map_at_q = grid_map
