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 _allocate_values(self):
num_band0 = len(self._pp.get_band_indices())
num_band = self._primitive.get_number_of_atoms() * 3
num_grid_points = len(self._grid_points)
self._kappa = np.zeros((len(self._sigmas), len(self._temperatures), 6),
dtype='double')
self._mode_kappa = np.zeros((len(self._sigmas), len(
self._temperatures), num_grid_points, num_band0, 6),
dtype='double')
if not self._read_gamma:
self._gamma = np.zeros((len(self._sigmas), len(
self._temperatures), num_grid_points, num_band0),
dtype='double')
self._gv = np.zeros((num_grid_points, num_band0, 3), dtype='double')
self._cv = np.zeros(
(len(self._temperatures), num_grid_points, num_band0),
dtype='double')
if self._isotope is not None:
self._gamma_iso = np.zeros(
(len(self._sigmas), num_grid_points, num_band0),
dtype='double')
if self._is_full_pp or self._use_ave_pp:
self._averaged_pp_interaction = np.zeros(
(num_grid_points, num_band0), dtype='double')
self._num_ignored_phonon_modes = np.zeros(
(len(self._sigmas), len(self._temperatures)), dtype='intc')
self._collision = ImagSelfEnergy(
self._pp, unit_conversion=self._gamma_unit_conversion)
def get_linewidth(self,
grid_points,
sigmas=[0.1],
temperatures=None,
read_amplitude=False,
nu=None,
scattering_class=None,
band_paths=None,
filename=None):
self._interaction.set_is_disperse(True)
ise = ImagSelfEnergy(self._interaction, nu=nu)
if temperatures is None:
temperatures = np.arange(0, 1000.0 + 10.0 / 2.0, 10.0)
self._temperatures = temperatures
self._read_amplitude = read_amplitude
if grid_points is not None:
self.get_linewidth_at_grid_points(ise, sigmas, temperatures,
grid_points, nu,
scattering_class, filename)
elif band_paths is not None:
self.get_linewidth_at_paths(ise, sigmas, temperatures, band_paths,
nu, scattering_class, filename)
def _allocate_values(self):
num_band = self._primitive.get_number_of_atoms() * 3
num_grid_points = len(self._grid_points)
self._kappa = np.zeros((len(self._sigmas), len(self._temperatures), 6),
dtype='double')
self._mode_kappa = np.zeros((len(self._sigmas), len(
self._temperatures), num_grid_points, num_band, 6),
dtype='double')
if not self._read_gamma:
self._gamma = np.zeros((len(self._sigmas), len(
self._temperatures), num_grid_points, num_band),
dtype='double')
self._gv = np.zeros((num_grid_points, num_band, 3), dtype='double')
self._cv = np.zeros(
(num_grid_points, len(self._temperatures), num_band),
dtype='double')
if self._isotope is not None:
self._gamma_iso = np.zeros(
(len(self._sigmas), num_grid_points, num_band), dtype='double')
self._mean_square_pp_strength = np.zeros((num_grid_points, num_band),
dtype='double')
self._collision = ImagSelfEnergy(self._pp)
def get_imag_self_energy(self,
grid_points,
frequency_step=1.0,
sigmas=[None],
temperatures=[0.0],
filename=None):
ise = ImagSelfEnergy(self._interaction, is_thm=self._is_thm)
for gp in grid_points:
ise.set_grid_point(gp)
ise.run_interaction()
for sigma in sigmas:
ise.set_sigma(sigma)
for t in temperatures:
ise.set_temperature(t)
max_freq = (
np.amax(self._interaction.get_phonons()[0]) * 2 +
sigma * 4)
fpoints = np.arange(0, max_freq + frequency_step / 2,
frequency_step)
ise.set_fpoints(fpoints)
ise.run()
gamma = ise.get_imag_self_energy()
for i, bi in enumerate(self._band_indices):
pos = 0
for j in range(i):
pos += len(self._band_indices[j])
write_damping_functions(
gp,
bi,
self._mesh,
fpoints,
gamma[:, pos:(pos + len(bi))].sum(axis=1) /
len(bi),
sigma=sigma,
temperature=t,
filename=filename)