def _calculate_kappados(ph3: Phono3py, mode_prop, freq_points=None):
tc = ph3.thermal_conductivity
bz_grid = ph3.grid
frequencies, _, _ = ph3.get_phonon_data()
kappados = KappaDOS(mode_prop,
frequencies,
bz_grid,
tc.grid_points,
frequency_points=freq_points)
freq_points, kdos = kappados.get_kdos()
ir_grid_points, _, ir_grid_map = get_ir_grid_points(bz_grid)
kappados = KappaDOS(
mode_prop,
tc.frequencies,
bz_grid,
tc.grid_points,
ir_grid_map=ir_grid_map,
frequency_points=freq_points,
)
ir_freq_points, ir_kdos = kappados.get_kdos()
np.testing.assert_equal(bz_grid.bzg2grg[tc.grid_points], ir_grid_points)
np.testing.assert_allclose(ir_freq_points, freq_points, rtol=0, atol=1e-5)
np.testing.assert_allclose(ir_kdos, kdos, rtol=0, atol=1e-5)
return freq_points, kdos[0, :, :, 0]
def init_phph_interaction(
phono3py: Phono3py,
settings,
updated_settings,
input_filename,
output_filename,
log_level,
):
"""Initialize ph-ph interaction and phonons on grid."""
if log_level:
print("Generating grid system ... ", end="", flush=True)
phono3py.mesh_numbers = settings.mesh_numbers
bz_grid = phono3py.grid
if log_level:
if bz_grid.grid_matrix is None:
print("[ %d %d %d ]" % tuple(phono3py.mesh_numbers))
else:
print("")
print("Generalized regular grid: [ %d %d %d ]" %
tuple(bz_grid.D_diag))
print("Grid generation matrix:")
print(" [ %d %d %d ]" % tuple(bz_grid.grid_matrix[0]))
print(" [ %d %d %d ]" % tuple(bz_grid.grid_matrix[1]))
print(" [ %d %d %d ]" % tuple(bz_grid.grid_matrix[2]))
if settings.is_symmetrize_fc3_q:
print("Permutation symmetry of ph-ph interaction strengths: True")
ave_pp = settings.constant_averaged_pp_interaction
phono3py.init_phph_interaction(
nac_q_direction=settings.nac_q_direction,
constant_averaged_interaction=ave_pp,
frequency_scale_factor=updated_settings["frequency_scale_factor"],
symmetrize_fc3q=settings.is_symmetrize_fc3_q,
lapack_zheev_uplo=settings.lapack_zheev_uplo,
)
if not settings.read_phonon:
if log_level:
print("-" * 27 + " Phonon calculations " + "-" * 28)
dm = phono3py.dynamical_matrix
if dm.is_nac() and dm.nac_method == "gonze":
dm.show_nac_message()
print("Running harmonic phonon calculations...")
sys.stdout.flush()
phono3py.run_phonon_solver()
if settings.write_phonon:
freqs, eigvecs, grid_address = phono3py.get_phonon_data()
ir_grid_points, ir_grid_weights, _ = get_ir_grid_points(bz_grid)
ir_grid_points = np.array(bz_grid.grg2bzg[ir_grid_points],
dtype="int_")
filename = write_phonon_to_hdf5(
freqs,
eigvecs,
grid_address,
phono3py.mesh_numbers,
bz_grid=bz_grid,
ir_grid_points=ir_grid_points,
ir_grid_weights=ir_grid_weights,
compression=settings.hdf5_compression,
filename=output_filename,
)
if filename:
if log_level:
print('Phonons are written into "%s".' % filename)
else:
print("Writing phonons failed.")
if log_level:
print_error()
sys.exit(1)
if settings.read_phonon:
phonons = read_phonon_from_hdf5(phono3py.mesh_numbers,
filename=input_filename,
verbose=(log_level > 0))
if phonons is None:
print("Reading phonons failed.")
if log_level:
print_error()
sys.exit(1)
try:
phono3py.set_phonon_data(*phonons)
except RuntimeError:
if log_level:
print_error()
sys.exit(1)