def _allocate_values(self):
num_band0 = len(self._pp.get_band_indices())
num_grid_points = len(self._grid_points)
num_temp = len(self._temperatures)
self._kappa = np.zeros((len(self._sigmas), num_temp, 6),
order='C', dtype='double')
self._mode_kappa = np.zeros((len(self._sigmas),
num_temp,
num_grid_points,
num_band0,
6),
order='C', dtype='double')
if not self._read_gamma:
self._gamma = np.zeros((len(self._sigmas),
num_temp,
num_grid_points,
num_band0),
order='C', dtype='double')
if self._is_gamma_detail or self._is_N_U:
self._gamma_N = np.zeros_like(self._gamma)
self._gamma_U = np.zeros_like(self._gamma)
self._gv = np.zeros((num_grid_points, num_band0, 3),
order='C', dtype='double')
self._gv_sum2 = np.zeros((num_grid_points, num_band0, 6),
order='C', dtype='double')
self._cv = np.zeros((num_temp, num_grid_points, num_band0),
order='C', dtype='double')
if self._isotope is not None:
self._gamma_iso = np.zeros(
(len(self._sigmas), num_grid_points, num_band0),
order='C', dtype='double')
if self._is_full_pp or self._use_ave_pp or self._use_const_ave_pp:
self._averaged_pp_interaction = np.zeros(
(num_grid_points, num_band0),
order='C', dtype='double')
self._num_ignored_phonon_modes = np.zeros(
(len(self._sigmas), num_temp), order='C', dtype='intc')
self._collision = ImagSelfEnergy(
self._pp,
with_detail=(self._is_gamma_detail or self._is_N_U),
unit_conversion=self._gamma_unit_conversion)
def __init__(
self,
interaction: Interaction,
grid_points=None,
temperatures=None,
sigmas=None,
sigma_cutoff=None,
is_isotope=False,
mass_variances=None,
boundary_mfp=None, # in micrometre
use_ave_pp=False,
is_kappa_star=True,
gv_delta_q=None,
is_full_pp=False,
read_pp=False,
store_pp=False,
pp_filename=None,
is_N_U=False,
is_gamma_detail=False,
is_frequency_shift_by_bubble=False,
log_level=0,
):
"""Init method."""
self._is_N_U = is_N_U
self._is_gamma_detail = is_gamma_detail
self._is_frequency_shift_by_bubble = is_frequency_shift_by_bubble
self._gamma_N = None
self._gamma_U = None
self._gamma_detail_at_q = None
self._use_ave_pp = use_ave_pp
self._use_const_ave_pp = None
self._averaged_pp_interaction = None
self._num_ignored_phonon_modes = None
super().__init__(
interaction,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
sigma_cutoff=sigma_cutoff,
is_isotope=is_isotope,
mass_variances=mass_variances,
boundary_mfp=boundary_mfp,
is_kappa_star=is_kappa_star,
gv_delta_q=gv_delta_q,
is_full_pp=is_full_pp,
log_level=log_level,
)
self._use_const_ave_pp = self._pp.get_constant_averaged_interaction()
self._read_pp = read_pp
self._store_pp = store_pp
self._pp_filename = pp_filename
if self._temperatures is not None:
self._allocate_values()
self._collision = ImagSelfEnergy(
self._pp, with_detail=(self._is_gamma_detail or self._is_N_U)
)