def __init__(self,
interaction,
symmetry,
sigmas=[0.1],
asigma_step =1,
temperatures=None,
mesh_divisors=None,
coarse_mesh_shifts=None,
grid_points=None,
cutoff_lifetime=1e-4, # in second
diff_kappa = 1e-3, # W/m-K
nu=None, # is Normal or Umklapp
no_kappa_stars=False,
gv_delta_q=1e-4, # finite difference for group velocity
log_level=0,
write_tecplot=False,
kappa_write_step=None,
is_thm=False,
filename=None):
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
mesh_divisors=mesh_divisors,
coarse_mesh_shifts=coarse_mesh_shifts,
no_kappa_stars=no_kappa_stars,
gv_delta_q=gv_delta_q,
log_level=log_level,
write_tecplot=write_tecplot)
self._ise = ImagSelfEnergy(self._pp, nu, is_thm=is_thm, cutoff_lifetime= cutoff_lifetime)
self._max_sigma_step=asigma_step
self._is_asigma = False if asigma_step==1 else True
self._sigma_iteration_step = 0
self._nu=nu
self._filename = filename
if asigma_step > 1:
if self._filename is not None:
self._filename ="-adapt" + self._filename
else:
self._filename = "-adapt"
self._cutoff_lifetime = cutoff_lifetime
self._diff_kappa = diff_kappa
self._is_converge = None
if self._no_kappa_stars:
self._kpoint_operations = np.eye(3,dtype="intc")
else:
self._kpoint_operations = get_pointgroup_operations(
self._pp.get_point_group_operations())
self._gamma_N = [None] * len(sigmas)
self._gamma_U = [None]*len(sigmas)
self._read_f = False
self._read_gv = False
self._cv = None
self._wstep=kappa_write_step
self._sum_num_kstar = 0
self._scale_bar = 0
if temperatures is not None:
self._allocate_values()
def __init__(self,
interaction,
symmetry=None,
sigmas=[0.2],
grid_points=None,
temperatures=None,
adaptive_sigma_step=1,
no_kappa_stars=False,
gv_delta_q=None,
mass_variances=None,
length=None,
write_gamma=False,
read_gamma=False,
read_col=False,
write_col=False,
log_level=1,
is_thm=False,
filename="ite",
lang="C",
write_tecplot=False):
self._pp = interaction
self._log_level = log_level
self._read_gamma = read_gamma
self._write_gamma = write_gamma
self._lang = lang
self._is_adaptive_sigma = False if adaptive_sigma_step == 0 else True
self._max_asigma_step = adaptive_sigma_step
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
no_kappa_stars=no_kappa_stars,
gv_delta_q=gv_delta_q,
log_level=log_level,
write_tecplot=write_tecplot)
self._scale_bar = 0
self._itemp = None # index of temperature
self._temp = None
self._collision = Collision(interaction,
sigmas=self._sigmas,
temperatures=self._temperatures,
is_adaptive_sigma=self._is_adaptive_sigma,
mass_variances=mass_variances,
length=length,
write=write_col,
read=read_col,
is_tetrahedron_method=is_thm,
cutoff_frequency=self._cutoff_frequency)
self._is_write_col = write_col
self._is_read_col = read_col
self._allocate_values()
if filename is not None:
self._filename = filename
else:
self._filename = "dinv"
def __init__(self,
interaction,
symmetry,
grid_points=None,
temperatures=np.arange(0, 1001, 10, dtype='double'),
sigmas=[],
is_isotope=False,
mass_variances=None,
boundary_mfp=None, # in micrometre
use_averaged_pp_interaction=False,
gamma_unit_conversion=None,
mesh_divisors=None,
coarse_mesh_shifts=None,
no_kappa_stars=False,
gv_delta_q=None, # finite difference for group veolocity
log_level=0):
self._pp = None
self._temperatures = None
self._sigmas = None
self._no_kappa_stars = None
self._gv_delta_q = None
self._log_level = None
self._primitive = None
self._dm = None
self._frequency_factor_to_THz = None
self._cutoff_frequency = None
self._boundary_mfp = None
self._symmetry = None
self._point_operations = None
self._rotations_cartesian = None
self._grid_points = None
self._grid_weights = None
self._grid_address = None
self._read_gamma = False
self._read_gamma_iso = False
self._frequencies = None
self._gv = None
self._gamma = None
self._gamma_iso = None
self._gamma_unit_conversion = gamma_unit_conversion
self._use_ave_pp = use_averaged_pp_interaction
self._averaged_pp_interaction = None
self._num_ignored_phonon_modes = None
self._num_sampling_grid_points = None
self._mesh = None
self._mesh_divisors = None
self._coarse_mesh = None
self._coarse_mesh_shifts = None
self._conversion_factor = None
self._is_isotope = None
self._isotope = None
self._mass_variances = None
self._grid_point_count = None
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
is_isotope=is_isotope,
mass_variances=mass_variances,
mesh_divisors=mesh_divisors,
coarse_mesh_shifts=coarse_mesh_shifts,
boundary_mfp=boundary_mfp,
no_kappa_stars=no_kappa_stars,
gv_delta_q=gv_delta_q,
log_level=log_level)
self._cv = None
if self._temperatures is not None:
self._allocate_values()
def __init__(self,
interaction,
symmetry,
grid_points=None,
temperatures=None,
sigmas=None,
is_isotope=False,
mass_variances=None,
boundary_mfp=None, # in micrometre
is_reducible_collision_matrix=False,
no_kappa_stars=False,
gv_delta_q=None, # finite difference for group veolocity
pinv_cutoff=1.0e-8,
log_level=0):
if sigmas is None:
sigmas = []
self._pp = None
self._temperatures = None
self._sigmas = None
self._no_kappa_stars = None
self._gv_delta_q = None
self._log_level = None
self._primitive = None
self._dm = None
self._frequency_factor_to_THz = None
self._cutoff_frequency = None
self._boundary_mfp = None
self._symmetry = None
self._point_operations = None
self._rotations_cartesian = None
self._grid_points = None
self._grid_weights = None
self._grid_address = None
self._ir_grid_points = None
self._ir_grid_weights = None
self._gamma = None
self._read_gamma = False
self._read_gamma_iso = False
self._frequencies = None
self._gv = None
self._gamma_iso = None
self._averaged_pp_interaction = None
self._mesh = None
self._coarse_mesh = None
self._coarse_mesh_shifts = None
self._conversion_factor = None
self._is_isotope = None
self._isotope = None
self._mass_variances = None
self._grid_point_count = None
self._collision_eigenvalues = None
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
is_isotope=is_isotope,
mass_variances=mass_variances,
boundary_mfp=boundary_mfp,
no_kappa_stars=no_kappa_stars,
gv_delta_q=gv_delta_q,
log_level=log_level)
self._is_reducible_collision_matrix = is_reducible_collision_matrix
if self._no_kappa_stars:
self._is_reducible_collision_matrix = True
self._collision_matrix = None
self._pinv_cutoff = pinv_cutoff
if self._temperatures is not None:
self._allocate_values()
def __init__(self,
interaction,
symmetry=None,
sigmas=[0.2],
grid_points=None,
temperatures=None,
max_ite= None,
adaptive_sigma_step = 0,
no_kappa_stars=False,
diff_kappa = 1e-4, # relative
gv_delta_q = None,
mass_variances = None,
length = None,
write_gamma=False,
read_gamma=False,
read_col = False,
write_col = False,
log_level=1,
is_thm=False,
filename="ite",
lang="C",
is_precondition = True,
write_tecplot=False):
self._pp = interaction
self._log_level = log_level
self._read_gamma = read_gamma
self._write_gamma = write_gamma
self._lang=lang
self._is_adaptive_sigma = False if adaptive_sigma_step == 0 else True
self._max_asigma_step = adaptive_sigma_step
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
no_kappa_stars=no_kappa_stars,
gv_delta_q=gv_delta_q,
log_level=log_level,
write_tecplot=write_tecplot)
self._scale_bar = 0
self._itemp = None # index of temperature
self._temp = None
self._is_precondition = is_precondition
self._diff_kappa = diff_kappa
self._collision = Collision(interaction,
sigmas=self._sigmas,
temperatures=self._temperatures,
is_adaptive_sigma=self._is_adaptive_sigma,
mass_variances=mass_variances,
length=length,
write=write_col,
read=read_col,
is_tetrahedron_method=is_thm,
cutoff_frequency=self._cutoff_frequency)
self._is_write_col = write_col
self._is_read_col = read_col
self.ite_init()
self._ite_num = max_ite
self._ite_step = 0
if filename is not None:
self._filename = filename
else:
self._filename = "ite"
def __init__(
self,
interaction,
symmetry,
grid_points=None,
temperatures=np.arange(0, 1001, 10, dtype='double'),
sigmas=None,
is_isotope=False,
mass_variances=None,
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=None,
run_with_g=True,
is_full_pp=False,
log_level=0):
self._pp = None
self._temperatures = None
self._sigmas = None
self._is_kappa_star = None
self._gv_delta_q = None
self._run_with_g = run_with_g
self._is_full_pp = is_full_pp
self._log_level = None
self._primitive = None
self._dm = None
self._frequency_factor_to_THz = None
self._cutoff_frequency = None
self._boundary_mfp = None
self._symmetry = None
self._point_operations = None
self._rotations_cartesian = None
self._grid_points = None
self._grid_weights = None
self._grid_address = None
self._read_gamma = False
self._read_gamma_iso = False
self._frequencies = None
self._gv = None
self._gamma = None
self._gamma_iso = None
self._gamma_unit_conversion = gamma_unit_conversion
self._use_ave_pp = use_ave_pp
self._averaged_pp_interaction = None
self._num_ignored_phonon_modes = None
self._num_sampling_grid_points = None
self._mesh = None
self._mesh_divisors = None
self._coarse_mesh = None
self._coarse_mesh_shifts = None
self._conversion_factor = None
self._is_isotope = None
self._isotope = None
self._mass_variances = None
self._grid_point_count = None
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
is_isotope=is_isotope,
mass_variances=mass_variances,
mesh_divisors=mesh_divisors,
coarse_mesh_shifts=coarse_mesh_shifts,
boundary_mfp=boundary_mfp,
is_kappa_star=is_kappa_star,
gv_delta_q=gv_delta_q,
log_level=log_level)
self._cv = None
if self._temperatures is not None:
self._allocate_values()
def __init__(self,
interaction,
symmetry,
grid_points=None,
temperatures=None,
sigmas=None,
is_isotope=False,
mass_variances=None,
boundary_mfp=None, # in micrometre
is_reducible_collision_matrix=False,
is_kappa_star=True,
gv_delta_q=None, # finite difference for group veolocity
is_full_pp=False,
pinv_cutoff=1.0e-8,
log_level=0):
if sigmas is None:
sigmas = []
self._pp = None
self._temperatures = None
self._sigmas = None
self._is_kappa_star = None
self._gv_delta_q = None
self._is_full_pp = is_full_pp
self._log_level = None
self._primitive = None
self._dm = None
self._frequency_factor_to_THz = None
self._cutoff_frequency = None
self._boundary_mfp = None
self._symmetry = None
self._point_operations = None
self._rotations_cartesian = None
self._grid_points = None
self._grid_weights = None
self._grid_address = None
self._ir_grid_points = None
self._ir_grid_weights = None
self._gamma = None
self._read_gamma = False
self._read_gamma_iso = False
self._frequencies = None
self._gv = None
self._gamma_iso = None
self._averaged_pp_interaction = None
self._mesh = None
self._coarse_mesh = None
self._coarse_mesh_shifts = None
self._conversion_factor = None
self._is_isotope = None
self._isotope = None
self._mass_variances = None
self._grid_point_count = None
self._collision_eigenvalues = None
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
is_isotope=is_isotope,
mass_variances=mass_variances,
boundary_mfp=boundary_mfp,
is_kappa_star=is_kappa_star,
gv_delta_q=gv_delta_q,
log_level=log_level)
self._is_reducible_collision_matrix = is_reducible_collision_matrix
if not self._is_kappa_star:
self._is_reducible_collision_matrix = True
self._collision_matrix = None
self._pinv_cutoff = pinv_cutoff
if self._temperatures is not None:
self._allocate_values()
def __init__(
self,
interaction,
symmetry,
grid_points=None,
temperatures=np.arange(0, 1001, 10, dtype='double'),
sigmas=[],
is_isotope=False,
mass_variances=None,
mesh_divisors=None,
coarse_mesh_shifts=None,
cutoff_mfp=None, # in micrometre
no_kappa_stars=False,
gv_delta_q=None, # finite difference for group veolocity
log_level=0):
self._pp = None
self._temperatures = None
self._sigmas = None
self._no_kappa_stars = None
self._gv_delta_q = None
self._log_level = None
self._primitive = None
self._dm = None
self._frequency_factor_to_THz = None
self._cutoff_frequency = None
self._cutoff_mfp = None
self._symmetry = None
self._point_operations = None
self._rotations_cartesian = None
self._grid_points = None
self._grid_weights = None
self._grid_address = None
self._gamma = None
self._read_gamma = False
self._read_gamma_iso = False
self._frequencies = None
self._gv = None
self._gamma_iso = None
self._mean_square_pp_strength = None
self._mesh = None
self._mesh_divisors = None
self._coarse_mesh = None
self._coarse_mesh_shifts = None
self._conversion_factor = None
self._is_isotope = None
self._isotope = None
self._mass_variances = None
self._grid_point_count = None
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
is_isotope=is_isotope,
mass_variances=mass_variances,
mesh_divisors=mesh_divisors,
coarse_mesh_shifts=coarse_mesh_shifts,
cutoff_mfp=cutoff_mfp,
no_kappa_stars=no_kappa_stars,
gv_delta_q=gv_delta_q,
log_level=log_level)
self._cv = None
if self._temperatures is not None:
self._allocate_values()
def __init__(self,
interaction,
symmetry,
grid_points=None,
temperatures=np.arange(0, 1001, 10, dtype='double'),
sigmas=[],
mass_variances=None,
mesh_divisors=None,
coarse_mesh_shifts=None,
cutoff_lifetime=1e-4, # in second
no_kappa_stars=False,
gv_delta_q=None, # finite difference for group veolocity
log_level=0):
self._pp = None
self._temperatures = None
self._sigmas = None
self._no_kappa_stars = None
self._gv_delta_q = None
self._log_level = None
self._primitive = None
self._dm = None
self._frequency_factor_to_THz = None
self._cutoff_frequency = None
self._cutoff_lifetime = None
self._symmetry = None
self._point_operations = None
self._rotations_cartesian = None
self._grid_points = None
self._grid_weights = None
self._grid_address = None
self._gamma = None
self._read_gamma = False
self._read_gamma_iso = False
self._frequencies = None
self._gv = None
self._gamma_iso = None
self._mesh = None
self._mesh_divisors = None
self._coarse_mesh = None
self._coarse_mesh_shifts = None
self._conversion_factor = None
self._sum_num_kstar = None
self._isotope = None
self._mass_variances = None
self._grid_point_count = None
Conductivity.__init__(self,
interaction,
symmetry,
grid_points=grid_points,
temperatures=temperatures,
sigmas=sigmas,
mass_variances=mass_variances,
mesh_divisors=mesh_divisors,
coarse_mesh_shifts=coarse_mesh_shifts,
cutoff_lifetime=cutoff_lifetime,
no_kappa_stars=no_kappa_stars,
gv_delta_q=gv_delta_q,
log_level=log_level)
self._cv = None
if self._temperatures is not None:
self._allocate_values()