def _show_log(self, q, i):
gp = self._grid_points[i]
frequencies = self._frequencies[gp][self._pp.get_band_indices()]
gv = self._gv[i]
ave_pp = self._averaged_pp_interaction[i]
print "Frequency group velocity (x, y, z) |gv| Pqj",
if self._gv_delta_q is None:
print
else:
print " (dq=%3.1e)" % self._gv_delta_q
if self._log_level > 1:
rotation_map = get_grid_points_by_rotations(
self._grid_address[gp], self._point_operations, self._mesh)
for i, j in enumerate(np.unique(rotation_map)):
for k, (rot, rot_c) in enumerate(
zip(self._point_operations,
self._rotations_cartesian)):
if rotation_map[k] != j:
continue
print " k*%-2d (%5.2f %5.2f %5.2f)" % (
(i + 1, ) + tuple(np.dot(rot, q)))
for f, v, pp in zip(frequencies,
np.dot(rot_c, gv.T).T, ave_pp):
print "%8.3f (%8.3f %8.3f %8.3f) %8.3f %11.3e" % (
f, v[0], v[1], v[2], np.linalg.norm(v), pp)
print
else:
for f, v, pp in zip(frequencies, gv, ave_pp):
print "%8.3f (%8.3f %8.3f %8.3f) %8.3f %11.3e" % (
f, v[0], v[1], v[2], np.linalg.norm(v), pp)
def _show_log(self, q, i):
gp = self._grid_points[i]
frequencies = self._frequencies[gp]
gv = self._gv[i]
ave_pp = self._averaged_pp_interaction[i]
print "Frequency group velocity (x, y, z) |gv| Pqj",
if self._gv_delta_q is None:
print
else:
print " (dq=%3.1e)" % self._gv_delta_q
if self._log_level > 1:
rotation_map = get_grid_points_by_rotations(
self._grid_address[gp],
self._point_operations,
self._mesh)
for i, j in enumerate(np.unique(rotation_map)):
for k, (rot, rot_c) in enumerate(zip(
self._point_operations, self._rotations_cartesian)):
if rotation_map[k] != j:
continue
print " k*%-2d (%5.2f %5.2f %5.2f)" % (
(i + 1,) + tuple(np.dot(rot, q)))
for f, v, pp in zip(frequencies,
np.dot(rot_c, gv.T).T,
ave_pp):
print "%8.3f (%8.3f %8.3f %8.3f) %8.3f %11.3e" % (
f, v[0], v[1], v[2], np.linalg.norm(v), pp)
print
else:
for f, v, pp in zip(frequencies, gv, ave_pp):
print "%8.3f (%8.3f %8.3f %8.3f) %8.3f %11.3e" % (
f, v[0], v[1], v[2], np.linalg.norm(v), pp)
def _allocate_values(self):
num_band = self._primitive.get_number_of_atoms() * 3
num_grid_points = len(self._grid_points)
num_ir_grid_points = len(self._ir_grid_points)
self._kappa = np.zeros((len(self._sigmas),
len(self._temperatures),
6), dtype='double')
self._gv = np.zeros((num_grid_points,
num_band,
3), dtype='double')
self._mean_square_pp_strength = np.zeros((num_grid_points, num_band),
dtype='double')
self._gamma = np.zeros((len(self._sigmas),
len(self._temperatures),
num_grid_points,
num_band), dtype='double')
if self._isotope is not None:
self._gamma_iso = np.zeros((len(self._sigmas),
num_grid_points,
num_band), dtype='double')
if self._is_reducible_collision_matrix:
num_mesh_points = np.prod(self._mesh)
self._collision = CollisionMatrix(
self._pp,
is_reducible_collision_matrix=True)
self._collision_matrix = np.zeros(
(len(self._sigmas),
len(self._temperatures),
num_grid_points, num_band, num_mesh_points, num_band),
dtype='double')
else:
self._rot_grid_points = np.zeros(
(len(self._ir_grid_points), len(self._point_operations)),
dtype='intc')
self._rot_BZ_grid_points = np.zeros(
(len(self._ir_grid_points), len(self._point_operations)),
dtype='intc')
for i, ir_gp in enumerate(self._ir_grid_points):
self._rot_grid_points[i] = get_grid_points_by_rotations(
self._grid_address[ir_gp],
self._point_operations,
self._mesh)
self._rot_BZ_grid_points[i] = get_BZ_grid_points_by_rotations(
self._grid_address[ir_gp],
self._point_operations,
self._mesh,
self._pp.get_bz_map())
self._collision = CollisionMatrix(
self._pp,
point_operations=self._point_operations,
ir_grid_points=self._ir_grid_points,
rotated_grid_points=self._rot_BZ_grid_points)
self._collision_matrix = np.zeros(
(len(self._sigmas),
len(self._temperatures),
num_grid_points, num_band, 3,
num_ir_grid_points, num_band, 3),
dtype='double')
def _get_gv_by_gv(self, i):
rotation_map = get_grid_points_by_rotations(
self._grid_points[i], self._point_operations, self._mesh)
gv_by_gv = np.zeros((len(self._gv[i]), 3, 3), dtype='double')
if self._no_kappa_stars:
count = 0
for r, r_gp in zip(self._rotations_cartesian, rotation_map):
if r_gp == rotation_map[0]:
gvs_rot = np.dot(r, self._gv[i].T).T
gv_by_gv += [np.outer(r_gv, r_gv) for r_gv in gvs_rot]
count += 1
gv_by_gv /= count
order_kstar = 1
else:
for r in self._rotations_cartesian:
gvs_rot = np.dot(r, self._gv[i].T).T
gv_by_gv += [np.outer(r_gv, r_gv) for r_gv in gvs_rot]
gv_by_gv /= len(rotation_map) / len(np.unique(rotation_map))
order_kstar = len(np.unique(rotation_map))
# check if the number of rotations is correct.
if self._grid_weights is not None:
if len(set(rotation_map)) != self._grid_weights[i]:
if self._log_level:
print "*" * 33 + "Warning" + "*" * 33
print (" Number of elements in k* is unequal "
"to number of equivalent grid-points.")
print "*" * 73
# assert len(rotations) == self._grid_weights[i], \
# "Num rotations %d, weight %d" % (
# len(rotations), self._grid_weights[i])
return gv_by_gv, order_kstar
def set_rot_grid_points(self):
num_rot = len(self._kpoint_operations)
num_mesh_points = np.prod(self._mesh)
self._rot_grid_points = np.zeros((num_rot, num_mesh_points),
dtype='intc')
for i in range(num_mesh_points):
self._rot_grid_points[:, i] = get_grid_points_by_rotations(
self._grid_address[i], self._kpoint_operations, self._mesh)
def _allocate_values(self):
num_band = self._primitive.get_number_of_atoms() * 3
num_grid_points = len(self._grid_points)
num_ir_grid_points = len(self._ir_grid_points)
self._kappa = np.zeros((len(self._sigmas), len(self._temperatures), 6),
dtype='double')
self._gv = np.zeros((num_grid_points, num_band, 3), dtype='double')
self._averaged_pp_interaction = np.zeros((num_grid_points, num_band),
dtype='double')
self._gamma = np.zeros((len(self._sigmas), len(
self._temperatures), num_grid_points, num_band),
dtype='double')
if self._isotope is not None:
self._gamma_iso = np.zeros(
(len(self._sigmas), num_grid_points, num_band), dtype='double')
if self._is_reducible_collision_matrix:
num_mesh_points = np.prod(self._mesh)
self._mode_kappa = np.zeros(
(len(self._sigmas), len(
self._temperatures), num_mesh_points, num_band, 6),
dtype='double')
self._collision = CollisionMatrix(
self._pp, is_reducible_collision_matrix=True)
self._collision_matrix = np.zeros(
(len(self._sigmas), len(self._temperatures), num_grid_points,
num_band, num_mesh_points, num_band),
dtype='double')
else:
self._mode_kappa = np.zeros(
(len(self._sigmas), len(
self._temperatures), num_grid_points, num_band, 6),
dtype='double')
self._rot_grid_points = np.zeros(
(len(self._ir_grid_points), len(self._point_operations)),
dtype='intc')
self._rot_BZ_grid_points = np.zeros(
(len(self._ir_grid_points), len(self._point_operations)),
dtype='intc')
for i, ir_gp in enumerate(self._ir_grid_points):
self._rot_grid_points[i] = get_grid_points_by_rotations(
self._grid_address[ir_gp], self._point_operations,
self._mesh)
self._rot_BZ_grid_points[i] = get_BZ_grid_points_by_rotations(
self._grid_address[ir_gp], self._point_operations,
self._mesh, self._pp.get_bz_map())
self._collision = CollisionMatrix(
self._pp,
point_operations=self._point_operations,
ir_grid_points=self._ir_grid_points,
rotated_grid_points=self._rot_BZ_grid_points)
self._collision_matrix = np.zeros(
(len(self._sigmas), len(self._temperatures), num_grid_points,
num_band, 3, num_ir_grid_points, num_band, 3),
dtype='double')
def _expand_collisions(self):
num_mesh_points = np.prod(self._mesh)
num_rot = len(self._point_operations)
num_band = self._primitive.get_number_of_atoms() * 3
rot_grid_points = np.zeros(
(num_rot, num_mesh_points), dtype='intc')
collision_matrix = np.zeros(
(len(self._sigmas),
len(self._temperatures),
num_mesh_points, num_band, num_mesh_points, num_band),
dtype='double')
gamma = np.zeros((len(self._sigmas),
len(self._temperatures),
num_mesh_points,
num_band), dtype='double')
gv = np.zeros((num_mesh_points,
num_band,
3), dtype='double')
if self._gamma_iso is not None:
gamma_iso = np.zeros((len(self._sigmas),
num_mesh_points,
num_band), dtype='double')
for i in range(num_mesh_points):
rot_grid_points[:, i] = get_grid_points_by_rotations(
self._grid_address[i],
self._point_operations,
self._mesh)
for i, ir_gp in enumerate(self._ir_grid_points):
multi = (rot_grid_points[:, ir_gp] == ir_gp).sum()
g_elem = self._gamma[:, :, i, :] / multi
if self._gamma_iso is not None:
giso_elem = self._gamma_iso[:, i, :] / multi
for j, r in enumerate(self._rotations_cartesian):
gp_r = rot_grid_points[j, ir_gp]
gamma[:, :, gp_r, :] += g_elem
if self._gamma_iso is not None:
gamma_iso[:, gp_r, :] += giso_elem
for k in range(num_mesh_points):
colmat_elem = self._collision_matrix[:, :, i, :, k, :]
colmat_elem = colmat_elem.copy() / multi
gp_c = rot_grid_points[j, k]
collision_matrix[:, :, gp_r, :, gp_c, :] += colmat_elem
gv[gp_r] += np.dot(self._gv[i], r.T) / multi
self._gamma = gamma
self._collision_matrix = collision_matrix
if self._gamma_iso is not None:
self._gamma_iso = gamma_iso
self._gv = gv
def _expand_collisions(self):
num_mesh_points = np.prod(self._mesh)
num_rot = len(self._point_operations)
num_band = self._primitive.get_number_of_atoms() * 3
rot_grid_points = np.zeros(
(num_rot, num_mesh_points), dtype='intc')
collision_matrix = np.zeros(
(len(self._sigmas),
len(self._temperatures),
num_mesh_points, num_band, num_mesh_points, num_band),
dtype='double')
gamma = np.zeros((len(self._sigmas),
len(self._temperatures),
num_mesh_points,
num_band), dtype='double')
gv = np.zeros((num_mesh_points,
num_band,
3), dtype='double')
if self._gamma_iso is not None:
gamma_iso = np.zeros((len(self._sigmas),
num_mesh_points,
num_band), dtype='double')
for i in range(num_mesh_points):
rot_grid_points[:, i] = get_grid_points_by_rotations(
self._grid_address[i],
self._point_operations,
self._mesh)
for i, ir_gp in enumerate(self._ir_grid_points):
multi = (rot_grid_points[:, ir_gp] == ir_gp).sum()
g_elem = self._gamma[:, :, i, :] / multi
if self._gamma_iso is not None:
giso_elem = self._gamma_iso[:, i, :] / multi
for j, r in enumerate(self._rotations_cartesian):
gp_r = rot_grid_points[j, ir_gp]
gamma[:, :, gp_r, :] += g_elem
if self._gamma_iso is not None:
gamma_iso[:, gp_r, :] += giso_elem
for k in range(num_mesh_points):
colmat_elem = self._collision_matrix[:, :, i, :, k, :]
colmat_elem = colmat_elem.copy() / multi
gp_c = rot_grid_points[j, k]
collision_matrix[:, :, gp_r, :, gp_c, :] += colmat_elem
gv[gp_r] += np.dot(self._gv[i], r.T) / multi
self._gamma = gamma
self._collision_matrix = collision_matrix
if self._gamma_iso is not None:
self._gamma_iso = gamma_iso
self._gv = gv
def _show_log(self, q, i):
gp = self._grid_points[i]
frequencies = self._frequencies[gp][self._pp.get_band_indices()]
gv = self._gv[i]
if self._is_full_pp or self._use_ave_pp:
ave_pp = self._averaged_pp_interaction[i]
if self._is_full_pp or self._use_ave_pp:
text = "Frequency group velocity (x, y, z) |gv| Pqj"
else:
text = "Frequency group velocity (x, y, z) |gv|"
if self._gv_delta_q is None:
pass
else:
text += " (dq=%3.1e)" % self._gv_delta_q
print(text)
if self._log_level > 1:
rotation_map = get_grid_points_by_rotations(
self._grid_address[gp],
self._point_operations,
self._mesh)
for i, j in enumerate(np.unique(rotation_map)):
for k, (rot, rot_c) in enumerate(zip(
self._point_operations, self._rotations_cartesian)):
if rotation_map[k] != j:
continue
print(" k*%-2d (%5.2f %5.2f %5.2f)" %
((i + 1,) + tuple(np.dot(rot, q))))
if self._is_full_pp or self._use_ave_pp:
for f, v, pp in zip(frequencies,
np.dot(rot_c, gv.T).T,
ave_pp):
print("%8.3f (%8.3f %8.3f %8.3f) %8.3f %11.3e" %
(f, v[0], v[1], v[2], np.linalg.norm(v), pp))
else:
for f, v in zip(frequencies, np.dot(rot_c, gv.T).T):
print("%8.3f (%8.3f %8.3f %8.3f) %8.3f" %
(f, v[0], v[1], v[2], np.linalg.norm(v)))
print('')
else:
if self._is_full_pp or self._use_ave_pp:
for f, v, pp in zip(frequencies, gv, ave_pp):
print("%8.3f (%8.3f %8.3f %8.3f) %8.3f %11.3e" %
(f, v[0], v[1], v[2], np.linalg.norm(v), pp))
else:
for f, v in zip(frequencies, gv):
print("%8.3f (%8.3f %8.3f %8.3f) %8.3f" %
(f, v[0], v[1], v[2], np.linalg.norm(v)))
def _get_gv_by_gv(self, i):
rotation_map = get_grid_points_by_rotations(
self._grid_address[self._grid_points[i]], self._point_operations,
self._mesh)
gv_by_gv = np.zeros((len(self._gv[i]), 3, 3), dtype='double')
for r in self._rotations_cartesian:
gvs_rot = np.dot(self._gv[i], r.T)
gv_by_gv += [np.outer(r_gv, r_gv) for r_gv in gvs_rot]
gv_by_gv /= len(rotation_map) // len(np.unique(rotation_map))
order_kstar = len(np.unique(rotation_map))
if order_kstar != self._grid_weights[i]:
if self._log_level:
print("*" * 33 + "Warning" + "*" * 33)
print(" Number of elements in k* is unequal "
"to number of equivalent grid-points.")
print("*" * 73)
return gv_by_gv, order_kstar
def _get_gv_by_gv(self, i):
rotation_map = get_grid_points_by_rotations(
self._grid_address[self._grid_points[i]],
self._point_operations,
self._mesh)
gv_by_gv = np.zeros((len(self._gv[i]), 3, 3), dtype='double')
for r in self._rotations_cartesian:
gvs_rot = np.dot(self._gv[i], r.T)
gv_by_gv += [np.outer(r_gv, r_gv) for r_gv in gvs_rot]
gv_by_gv /= len(rotation_map) / len(np.unique(rotation_map))
order_kstar = len(np.unique(rotation_map))
if order_kstar != self._grid_weights[i]:
if self._log_level:
print "*" * 33 + "Warning" + "*" * 33
print (" Number of elements in k* is unequal "
"to number of equivalent grid-points.")
print "*" * 73
return gv_by_gv, order_kstar
