def _write_gamma_detail(br,
interaction,
i,
compression=None,
filename=None,
verbose=True):
gamma_detail = br.get_gamma_detail_at_q()
temperatures = br.get_temperatures()
mesh = br.get_mesh_numbers()
grid_points = br.get_grid_points()
gp = grid_points[i]
sigmas = br.get_sigmas()
sigma_cutoff = br.get_sigma_cutoff_width()
triplets, weights, map_triplets, _ = interaction.get_triplets_at_q()
grid_address = interaction.get_grid_address()
bz_map = interaction.get_bz_map()
if map_triplets is None:
all_triplets = None
else:
all_triplets = get_all_triplets(gp, grid_address, bz_map, mesh)
if all_bands_exist(interaction):
for j, sigma in enumerate(sigmas):
write_gamma_detail_to_hdf5(temperatures,
mesh,
gamma_detail=gamma_detail,
grid_point=gp,
triplet=triplets,
weight=weights,
triplet_map=map_triplets,
triplet_all=all_triplets,
sigma=sigma,
sigma_cutoff=sigma_cutoff,
compression=compression,
filename=filename,
verbose=verbose)
else:
for j, sigma in enumerate(sigmas):
for k, bi in enumerate(interaction.get_band_indices()):
write_gamma_detail_to_hdf5(temperatures,
mesh,
gamma_detail=gamma_detail[:, :,
k, :, :],
grid_point=gp,
triplet=triplets,
weight=weights,
band_index=bi,
sigma=sigma,
sigma_cutoff=sigma_cutoff,
compression=compression,
filename=filename,
verbose=verbose)
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)
def get_thermal_conductivity_RTA(
interaction,
symmetry,
temperatures=np.arange(0, 1001, 10, dtype='double'),
sigmas=None,
sigma_cutoff=None,
mass_variances=None,
grid_points=None,
is_isotope=False,
boundary_mfp=None, # in micrometre
use_ave_pp=False,
gamma_unit_conversion=None,
mesh_divisors=None,
coarse_mesh_shifts=None,
is_kappa_star=True,
gv_delta_q=1e-4,
is_full_pp=False,
write_gamma=False,
read_gamma=False,
is_N_U=False,
write_kappa=False,
write_pp=False,
read_pp=False,
write_gamma_detail=False,
input_filename=None,
output_filename=None,
log_level=0):
if log_level:
print("-------------------- Lattice thermal conducitivity (RTA) "
"--------------------")
br = Conductivity_RTA(interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
sigma_cutoff=sigma_cutoff,
is_isotope=is_isotope,
mass_variances=mass_variances,
boundary_mfp=boundary_mfp,
use_ave_pp=use_ave_pp,
gamma_unit_conversion=gamma_unit_conversion,
mesh_divisors=mesh_divisors,
coarse_mesh_shifts=coarse_mesh_shifts,
is_kappa_star=is_kappa_star,
gv_delta_q=gv_delta_q,
is_full_pp=is_full_pp,
read_pp=read_pp,
store_pp=write_pp,
pp_filename=input_filename,
is_N_U=is_N_U,
is_gamma_detail=write_gamma_detail,
log_level=log_level)
if read_gamma:
if not _set_gamma_from_file(br, filename=input_filename):
print("Reading collisions failed.")
return False
for i in br:
if write_pp:
_write_pp(br, interaction, i, filename=output_filename)
if write_gamma:
_write_gamma(br,
interaction,
i,
filename=output_filename,
verbose=log_level)
if write_gamma_detail:
_write_gamma_detail(br,
interaction,
i,
filename=output_filename,
verbose=log_level)
if write_kappa:
if grid_points is None and all_bands_exist(interaction):
br.set_kappa_at_sigmas()
_write_kappa(br,
interaction.get_primitive().get_volume(),
filename=output_filename,
log_level=log_level)
return br
