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No-kappa-star option for LBTE with simple omega matrix with symmetrization

This commit is contained in:
Atsushi Togo 2014-05-15 13:07:31 +09:00
parent 6de8680c56
commit b8c6cdeecf
1 changed files with 81 additions and 15 deletions
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96
anharmonic/phonon3/conductivity_LBTE.py
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@ -394,10 +394,13 @@ class Conductivity_LBTE(Conductivity):
else:
self._collision_matrix[:, :, i, :, :, j, :, :] *= w_i * w_j
# if self._log_level:
# print "Symmetrizing collision matrix..."
# sys.stdout.flush()
# self._symmetrize_collision_matrix()
if self._log_level:
print "Symmetrizing collision matrix..."
sys.stdout.flush()
if self._no_kappa_stars:
self._symmetrize_collision_matrix_no_kappa_stars()
else:
self._symmetrize_collision_matrix()
for j, sigma in enumerate(self._sigmas):
if self._log_level:
@ -460,12 +463,11 @@ class Conductivity_LBTE(Conductivity):
return weights
def _symmetrize_collision_matrix(self):
col_mat = self._collision_matrix
import anharmonic._phono3py as phono3c
phono3c.symmetrize_collision_matrix(self._collision_matrix)
# Average matrix elements belonging to degenerate bands
col_mat = self._collision_matrix
for i, gp in enumerate(self._ir_grid_points):
freqs = self._frequencies[gp]
deg_sets = degenerate_sets(freqs)
@ -492,6 +494,37 @@ class Conductivity_LBTE(Conductivity):
for j in bi_set:
col_mat[:, :, :, :, :, i, j, :] = sum_col
def _symmetrize_collision_matrix_no_kappa_stars(self):
self._py_symmetrize_collision_matrix_no_kappa_stars()
# Average matrix elements belonging to degenerate bands
col_mat = self._collision_matrix
for i, gp in enumerate(self._ir_grid_points):
freqs = self._frequencies[gp]
deg_sets = degenerate_sets(freqs)
for dset in deg_sets:
bi_set = []
for j in range(len(freqs)):
if j in dset:
bi_set.append(j)
sum_col = (col_mat[:, :, i, bi_set, :, :].sum(axis=2) /
len(bi_set))
for j in bi_set:
col_mat[:, :, i, j, :, :] = sum_col
for i, gp in enumerate(self._ir_grid_points):
freqs = self._frequencies[gp]
deg_sets = degenerate_sets(freqs)
for dset in deg_sets:
bi_set = []
for j in range(len(freqs)):
if j in dset:
bi_set.append(j)
sum_col = (col_mat[:, :, :, :, i, bi_set].sum(axis=4) /
len(bi_set))
for j in bi_set:
col_mat[:, :, :, :, i, j] = sum_col
def _get_X(self, t, weights):
X = self._gv.copy()
freqs = self._frequencies[self._ir_grid_points]
@ -572,14 +605,31 @@ class Conductivity_LBTE(Conductivity):
num_ir_grid_points * num_band * 3,
num_ir_grid_points * num_band * 3)
Y = np.dot(inv_col_mat, X.ravel()).reshape(-1, 3)
RX = np.dot(X, self._rotations_cartesian.reshape(-1, 3).T)
RY = np.dot(Y, self._rotations_cartesian.reshape(-1, 3).T)
sum_outer = np.zeros((3, 3), dtype='double')
for v, f in zip(RX.reshape(-1, 3), RY.reshape(-1, 3)):
sum_outer += np.outer(v, f)
t = self._temperatures[i_temp]
return ((sum_outer + sum_outer.T) * self._conversion_factor *
Kb * t ** 2 / np.prod(self._mesh))
if self._no_kappa_stars:
from phonopy.harmonic.force_constants import similarity_transformation
point_operations = self._symmetry.get_reciprocal_operations()
rec_lat = np.linalg.inv(self._primitive.get_cell())
rotations_cartesian = np.array(
[similarity_transformation(rec_lat, r)
for r in point_operations], dtype='double')
RX = np.dot(X, rotations_cartesian.reshape(-1, 3).T)
RY = np.dot(Y, rotations_cartesian.reshape(-1, 3).T)
sum_outer = np.zeros((3, 3), dtype='double')
for v, f in zip(RX.reshape(-1, 3), RY.reshape(-1, 3)):
sum_outer += np.outer(v, f)
t = self._temperatures[i_temp]
return ((sum_outer + sum_outer.T) * self._conversion_factor *
Kb * t ** 2 / np.prod(self._mesh) / len(point_operations))
else:
RX = np.dot(X, self._rotations_cartesian.reshape(-1, 3).T)
RY = np.dot(Y, self._rotations_cartesian.reshape(-1, 3).T)
sum_outer = np.zeros((3, 3), dtype='double')
for v, f in zip(RX.reshape(-1, 3), RY.reshape(-1, 3)):
sum_outer += np.outer(v, f)
t = self._temperatures[i_temp]
return ((sum_outer + sum_outer.T) * self._conversion_factor *
Kb * t ** 2 / np.prod(self._mesh))
def _show_log(self, i):
q = self._qpoints[i]
@ -615,4 +665,20 @@ class Conductivity_LBTE(Conductivity):
self._collision_matrix[:, :, l, m, n, i, j, k]) / 2
self._collision_matrix[:, :, i, j, k, l, m, n] = sym_val
self._collision_matrix[:, :, l, m, n, i, j, k] = sym_val
def _py_symmetrize_collision_matrix_no_kappa_stars(self):
num_band = self._primitive.get_number_of_atoms() * 3
num_ir_grid_points = len(self._ir_grid_points)
for i in range(num_ir_grid_points):
for j in range(num_band):
for k in range(num_ir_grid_points):
for l in range(num_band):
self._py_set_symmetrized_element_no_kappa_stars(
i, j, k, l)
def _py_set_symmetrized_element_no_kappa_stars(self, i, j, k, l):
sym_val = (self._collision_matrix[:, :, i, j, k, l] +
self._collision_matrix[:, :, k, l, i, j]) / 2
self._collision_matrix[:, :, i, j, k, l] = sym_val
self._collision_matrix[:, :, k, l, i, j] = sym_val