scnc
/
phonopy
mirror of https://github.com/phonopy/phonopy.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Follow recent changes for ave_pp in LBTE code

This commit is contained in:
Atsushi Togo 2015-04-27 14:29:07 +09:00
parent bddc67803c
commit 8bd24b9396
1 changed files with 12 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
anharmonic/phonon3/conductivity_LBTE.py
View File

@ -119,7 +119,7 @@ def _write_kappa(lbte, filename=None, log_level=0):
mesh = lbte.get_mesh_numbers()
frequencies = lbte.get_frequencies()
gv = lbte.get_group_velocities()
mspp = lbte.get_mean_square_pp_strength()
ave_pp = lbte.get_averaged_pp_interaction()
qpoints = lbte.get_qpoints()
kappa = lbte.get_kappa()
mode_kappa = lbte.get_mode_kappa()
@ -132,7 +132,7 @@ def _write_kappa(lbte, filename=None, log_level=0):
kappa=kappa[i],
mode_kappa=mode_kappa[i],
gamma=gamma[i],
mspp=mspp,
averaged_pp_interaction=ave_pp,
qpoint=qpoints,
sigma=sigma,
filename=filename)
@ -272,7 +272,7 @@ class Conductivity_LBTE(Conductivity):
self._frequencies = None
self._gv = None
self._gamma_iso = None
self._mean_square_pp_strength = None
self._averaged_pp_interaction = None
self._mesh = None
self._coarse_mesh = None
@ -320,6 +320,9 @@ class Conductivity_LBTE(Conductivity):
def get_collision_matrix(self):
return self._collision_matrix
def get_averaged_pp_interaction(self):
return self._averaged_pp_interaction
def _run_at_grid_point(self):
i = self._grid_point_count
self._show_log_header(i)
@ -335,8 +338,8 @@ class Conductivity_LBTE(Conductivity):
self._collision.run_interaction()
self._set_collision_matrix_at_sigmas(i)
self._mean_square_pp_strength[i] = (
self._pp.get_mean_square_strength())
self._averaged_pp_interaction[i] = (
self._pp.get_averaged_interaction())
if self._isotope is not None:
self._set_gamma_isotope_at_sigmas(i)
@ -356,7 +359,7 @@ class Conductivity_LBTE(Conductivity):
self._gv = np.zeros((num_grid_points,
num_band,
3), dtype='double')
self._mean_square_pp_strength = np.zeros((num_grid_points, num_band),
self._averaged_pp_interaction = np.zeros((num_grid_points, num_band),
dtype='double')
self._gamma = np.zeros((len(self._sigmas),
len(self._temperatures),
@ -758,14 +761,14 @@ class Conductivity_LBTE(Conductivity):
gp = self._grid_points[i]
frequencies = self._frequencies[gp]
gv = self._gv[i]
mspp = self._mean_square_pp_strength[i]
ave_pp = self._averaged_pp_interaction[i]
print "Frequency group velocity (x, y, z) |gv| mspp",
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
for f, v, pp in zip(frequencies, gv, mspp):
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)