def _write_kappa(lbte, filename=None, log_level=0):
temperatures = lbte.get_temperatures()
sigmas = lbte.get_sigmas()
gamma = lbte.get_gamma()
mesh = lbte.get_mesh_numbers()
frequencies = lbte.get_frequencies()
gv = lbte.get_group_velocities()
ave_pp = lbte.get_averaged_pp_interaction()
qpoints = lbte.get_qpoints()
kappa = lbte.get_kappa()
mode_kappa = lbte.get_mode_kappa()
coleigs = lbte.get_collision_eigenvalues()
for i, sigma in enumerate(sigmas):
write_kappa_to_hdf5(temperatures,
mesh,
frequency=frequencies,
group_velocity=gv,
kappa=kappa[i],
mode_kappa=mode_kappa[i],
gamma=gamma[i],
averaged_pp_interaction=ave_pp,
qpoint=qpoints,
sigma=sigma,
filename=filename,
verbose=log_level)
write_collision_eigenvalues_to_hdf5(temperatures,
mesh,
coleigs[i],
sigma=sigma,
filename=filename,
verbose=log_level)
def _write_kappa(br, volume, compression="gzip", filename=None, log_level=0):
temperatures = br.get_temperatures()
sigmas = br.get_sigmas()
sigma_cutoff = br.get_sigma_cutoff_width()
gamma = br.get_gamma()
gamma_isotope = br.get_gamma_isotope()
gamma_N, gamma_U = br.get_gamma_N_U()
mesh = br.get_mesh_numbers()
mesh_divisors = br.get_mesh_divisors()
frequencies = br.get_frequencies()
gv = br.get_group_velocities()
gv_by_gv = br.get_gv_by_gv()
mode_cv = br.get_mode_heat_capacities()
ave_pp = br.get_averaged_pp_interaction()
qpoints = br.get_qpoints()
weights = br.get_grid_weights()
kappa = br.get_kappa()
mode_kappa = br.get_mode_kappa()
for i, sigma in enumerate(sigmas):
kappa_at_sigma = kappa[i]
if gamma_isotope is not None:
gamma_isotope_at_sigma = gamma_isotope[i]
else:
gamma_isotope_at_sigma = None
if gamma_N is None:
gamma_N_at_sigma = None
else:
gamma_N_at_sigma = gamma_N[i]
if gamma_U is None:
gamma_U_at_sigma = None
else:
gamma_U_at_sigma = gamma_U[i]
write_kappa_to_hdf5(temperatures,
mesh,
frequency=frequencies,
group_velocity=gv,
gv_by_gv=gv_by_gv,
heat_capacity=mode_cv,
kappa=kappa_at_sigma,
mode_kappa=mode_kappa[i],
gamma=gamma[i],
gamma_isotope=gamma_isotope_at_sigma,
gamma_N=gamma_N_at_sigma,
gamma_U=gamma_U_at_sigma,
averaged_pp_interaction=ave_pp,
qpoint=qpoints,
weight=weights,
mesh_divisors=mesh_divisors,
sigma=sigma,
sigma_cutoff=sigma_cutoff,
kappa_unit_conversion=unit_to_WmK / volume,
compression=compression,
filename=filename,
verbose=log_level)
def _write_kappa(br, volume, filename=None, log_level=0):
temperatures = br.get_temperatures()
sigmas = br.get_sigmas()
sigma_cutoff = br.get_sigma_cutoff_width()
gamma = br.get_gamma()
gamma_isotope = br.get_gamma_isotope()
gamma_N, gamma_U = br.get_gamma_N_U()
mesh = br.get_mesh_numbers()
mesh_divisors = br.get_mesh_divisors()
frequencies = br.get_frequencies()
gv = br.get_group_velocities()
gv_by_gv = br.get_gv_by_gv()
mode_cv = br.get_mode_heat_capacities()
ave_pp = br.get_averaged_pp_interaction()
qpoints = br.get_qpoints()
weights = br.get_grid_weights()
kappa = br.get_kappa()
mode_kappa = br.get_mode_kappa()
num_ignored_phonon_modes = br.get_number_of_ignored_phonon_modes()
num_band = br.get_frequencies().shape[1]
num_phonon_modes = br.get_number_of_sampling_grid_points() * num_band
for i, sigma in enumerate(sigmas):
kappa_at_sigma = kappa[i]
if gamma_isotope is not None:
gamma_isotope_at_sigma = gamma_isotope[i]
else:
gamma_isotope_at_sigma = None
if gamma_N is None:
gamma_N_at_sigma = None
else:
gamma_N_at_sigma = gamma_N[i]
if gamma_U is None:
gamma_U_at_sigma = None
else:
gamma_U_at_sigma = gamma_U[i]
if log_level:
text = "----------- Thermal conductivity (W/m-k) "
if sigma:
text += "for sigma=%s -----------" % sigma
else:
text += "with tetrahedron method -----------"
print(text)
if log_level > 1:
print(("#%6s " + " %-10s" * 6 + "#ipm") %
("T(K)", "xx", "yy", "zz", "yz", "xz", "xy"))
for j, (t, k) in enumerate(zip(temperatures, kappa_at_sigma)):
print(("%7.1f" + " %10.3f" * 6 + " %d/%d") %
((t, ) + tuple(k) +
(num_ignored_phonon_modes[i, j], num_phonon_modes)))
else:
print(("#%6s " + " %-10s" * 6) %
("T(K)", "xx", "yy", "zz", "yz", "xz", "xy"))
for j, (t, k) in enumerate(zip(temperatures, kappa_at_sigma)):
print(("%7.1f " + " %10.3f" * 6) % ((t, ) + tuple(k)))
print('')
write_kappa_to_hdf5(temperatures,
mesh,
frequency=frequencies,
group_velocity=gv,
gv_by_gv=gv_by_gv,
heat_capacity=mode_cv,
kappa=kappa_at_sigma,
mode_kappa=mode_kappa[i],
gamma=gamma[i],
gamma_isotope=gamma_isotope_at_sigma,
gamma_N=gamma_N_at_sigma,
gamma_U=gamma_U_at_sigma,
averaged_pp_interaction=ave_pp,
qpoint=qpoints,
weight=weights,
mesh_divisors=mesh_divisors,
sigma=sigma,
sigma_cutoff=sigma_cutoff,
kappa_unit_conversion=unit_to_WmK / volume,
filename=filename,
verbose=log_level)
def _write_gamma(br, interaction, i, filename=None, verbose=True):
grid_points = br.get_grid_points()
group_velocities = br.get_group_velocities()
gv_by_gv = br.get_gv_by_gv()
mode_heat_capacities = br.get_mode_heat_capacities()
ave_pp = br.get_averaged_pp_interaction()
mesh = br.get_mesh_numbers()
mesh_divisors = br.get_mesh_divisors()
temperatures = br.get_temperatures()
gamma = br.get_gamma()
gamma_isotope = br.get_gamma_isotope()
sigmas = br.get_sigmas()
sigma_cutoff = br.get_sigma_cutoff_width()
volume = interaction.get_primitive().get_volume()
gamma_N, gamma_U = br.get_gamma_N_U()
gp = grid_points[i]
if all_bands_exist(interaction):
if ave_pp is None:
ave_pp_i = None
else:
ave_pp_i = ave_pp[i]
frequencies = interaction.get_phonons()[0][gp]
for j, sigma in enumerate(sigmas):
if gamma_isotope is not None:
gamma_isotope_at_sigma = gamma_isotope[j, i]
else:
gamma_isotope_at_sigma = None
if gamma_N is None:
gamma_N_at_sigma = None
else:
gamma_N_at_sigma = gamma_N[j, :, i]
if gamma_U is None:
gamma_U_at_sigma = None
else:
gamma_U_at_sigma = gamma_U[j, :, i]
write_kappa_to_hdf5(temperatures,
mesh,
frequency=frequencies,
group_velocity=group_velocities[i],
gv_by_gv=gv_by_gv[i],
heat_capacity=mode_heat_capacities[:, i],
gamma=gamma[j, :, i],
gamma_isotope=gamma_isotope_at_sigma,
gamma_N=gamma_N_at_sigma,
gamma_U=gamma_U_at_sigma,
averaged_pp_interaction=ave_pp_i,
mesh_divisors=mesh_divisors,
grid_point=gp,
sigma=sigma,
sigma_cutoff=sigma_cutoff,
kappa_unit_conversion=unit_to_WmK / volume,
filename=filename,
verbose=verbose)
else:
for j, sigma in enumerate(sigmas):
for k, bi in enumerate(interaction.get_band_indices()):
if ave_pp is None:
ave_pp_ik = None
else:
ave_pp_ik = ave_pp[i, k]
frequencies = interaction.get_phonons()[0][gp, bi]
if gamma_isotope is not None:
gamma_isotope_at_sigma = gamma_isotope[j, i, k]
else:
gamma_isotope_at_sigma = None
if gamma_N is None:
gamma_N_at_sigma = None
else:
gamma_N_at_sigma = gamma_N[j, :, i, k]
if gamma_U is None:
gamma_U_at_sigma = None
else:
gamma_U_at_sigma = gamma_U[j, :, i, k]
write_kappa_to_hdf5(temperatures,
mesh,
frequency=frequencies,
group_velocity=group_velocities[i, k],
gv_by_gv=gv_by_gv[i, k],
heat_capacity=mode_heat_capacities[:, i,
k],
gamma=gamma[j, :, i, k],
gamma_isotope=gamma_isotope_at_sigma,
gamma_N=gamma_N_at_sigma,
gamma_U=gamma_U_at_sigma,
averaged_pp_interaction=ave_pp_ik,
mesh_divisors=mesh_divisors,
grid_point=gp,
band_index=bi,
sigma=sigma,
sigma_cutoff=sigma_cutoff,
kappa_unit_conversion=unit_to_WmK / volume,
filename=filename,
verbose=verbose)