def _run_c_with_g(self, is_band_freq=False):
self.set_phonons(self._triplets_at_q.ravel())
if is_band_freq == True:
self._frequency_points = self._frequencies[self._grid_point]
else:
if self._sigma is None:
f_max = np.max(self._frequencies) * 2
else:
f_max = np.max(self._frequencies) * 2 + self._sigma * 4
f_max *= 1.005
f_min = 0
self._set_frequency_points(f_min, f_max)
num_freq_points = len(self._frequency_points)
num_mesh = np.prod(self._mesh)
if self._temperatures is None:
jdos = np.zeros((num_freq_points, 2), dtype='double')
else:
num_temps = len(self._temperatures)
jdos = np.zeros((num_temps, num_freq_points, 2), dtype='double')
occ_phonons = []
for t in self._temperatures:
freqs = self._frequencies[self._triplets_at_q[:, 1:]]
occ_phonons.append(np.where(freqs > self._cutoff_frequency,
occupation(freqs, t), 0))
for i, freq_point in enumerate(self._frequency_points):
g = get_triplets_integration_weights(
self,
np.array([freq_point], dtype='double'),
self._sigma,
neighboring_phonons=(i == 0),
is_triplet_symmetry=False)
if self._temperatures is None:
jdos[i, 1] = np.sum(
np.tensordot(g[0, :, 0], self._weights_at_q, axes=(0, 0)))
# gx = g[2] - g[0]
gx = g[1] + g[2]
jdos[i, 0] = - np.sum(
np.tensordot(gx[:, 0], self._weights_at_q, axes=(0, 0)))# the negative sign is for a clearer plot
else:
# g1 = g[1]
g1 = g[2] - g[1]
for j, n in enumerate(occ_phonons): # loop over temperature
for k, l in list(np.ndindex(g.shape[3:])): # double loop over other two phonon branches
jdos[j, i, 1] += np.dot(
(n[:, 0, k] + n[:, 1, l] + 1) *
g[0, :, 0, k, l], self._weights_at_q)
jdos[j, i, 0] += - np.dot((n[:, 0, k] - n[:, 1, l]) *
g1[:, 0, k, l],
self._weights_at_q) # the negative sign is for a clearer plot
self._joint_dos = jdos / num_mesh
def set_integration_weights(self):
if self._frequency_points is None:
f_points = self._frequencies[self._grid_point][self._band_indices]
else:
f_points = self._frequency_points
self._g = get_triplets_integration_weights(
self._interaction,
f_points,
self._sigma,
is_collision_matrix=self._is_collision_matrix)
def set_integration_weights(self, scattering_event_class=None):
if self._frequency_points is None:
f_points = self._frequencies[self._grid_point][self._band_indices]
else:
f_points = self._frequency_points
self._g = get_triplets_integration_weights(
self._interaction,
np.array(f_points, dtype='double'),
self._sigma,
is_collision_matrix=self._is_collision_matrix)
if scattering_event_class == 1 or scattering_event_class == 2:
self._g[scattering_event_class - 1] = 0
def set_integration_weights(self, scattering_event_class=None):
if self._frequency_points is None:
f_points = self._frequencies[self._grid_point][self._band_indices]
else:
f_points = self._frequency_points
self._g = get_triplets_integration_weights(
self._pp,
np.array(f_points, dtype='double'),
self._sigma,
is_collision_matrix=self._is_collision_matrix)
if scattering_event_class == 1 or scattering_event_class == 2:
self._g[scattering_event_class - 1] = 0
def _run_c_with_g(self):
self.set_phonon(self._triplets_at_q.ravel())
if self._sigma is None:
f_max = np.max(self._frequencies) * 2
else:
f_max = np.max(self._frequencies) * 2 + self._sigma * 4
f_max *= 1.005
f_min = 0
self._set_uniform_frequency_points(f_min, f_max)
num_freq_points = len(self._frequency_points)
num_mesh = np.prod(self._mesh)
if self._temperatures is None:
jdos = np.zeros((num_freq_points, 2), dtype='double')
else:
num_temps = len(self._temperatures)
jdos = np.zeros((num_temps, num_freq_points, 2), dtype='double')
occ_phonons = []
for t in self._temperatures:
freqs = self._frequencies[self._triplets_at_q[:, 1:]]
occ_phonons.append(
np.where(freqs > self._cutoff_frequency,
occupation(freqs, t), 0))
for i, freq_point in enumerate(self._frequency_points):
g = get_triplets_integration_weights(self,
np.array([freq_point],
dtype='double'),
self._sigma,
is_collision_matrix=True,
neighboring_phonons=(i == 0))
if self._temperatures is None:
jdos[i, 1] = np.sum(
np.tensordot(g[0, :, 0], self._weights_at_q, axes=(0, 0)))
gx = g[2] - g[0]
jdos[i, 0] = np.sum(
np.tensordot(gx[:, 0], self._weights_at_q, axes=(0, 0)))
else:
for j, n in enumerate(occ_phonons):
for k, l in list(np.ndindex(g.shape[3:])):
jdos[j, i, 1] += np.dot(
(n[:, 0, k] + n[:, 1, l] + 1) * g[0, :, 0, k, l],
self._weights_at_q)
jdos[j, i, 0] += np.dot(
(n[:, 0, k] - n[:, 1, l]) * g[1, :, 0, k, l],
self._weights_at_q)
self._joint_dos = jdos / num_mesh
def _run_c_with_g(self):
self.set_phonon(self._triplets_at_q.ravel())
if self._sigma is None:
f_max = np.max(self._frequencies) * 2
else:
f_max = np.max(self._frequencies) * 2 + self._sigma * 4
f_max *= 1.005
f_min = 0
self._set_frequency_points(f_min, f_max)
num_freq_points = len(self._frequency_points)
num_mesh = np.prod(self._mesh)
if self._temperatures is None:
jdos = np.zeros((num_freq_points, 2), dtype='double')
else:
num_temps = len(self._temperatures)
jdos = np.zeros((num_temps, num_freq_points, 2), dtype='double')
occ_phonons = []
for t in self._temperatures:
freqs = self._frequencies[self._triplets_at_q[:, 1:]]
occ_phonons.append(np.where(freqs > self._cutoff_frequency,
occupation(freqs, t), 0))
for i, freq_point in enumerate(self._frequency_points):
g = get_triplets_integration_weights(
self,
np.array([freq_point], dtype='double'),
self._sigma,
is_collision_matrix=True,
neighboring_phonons=(i == 0))
if self._temperatures is None:
jdos[i, 0] = np.sum(
np.tensordot(g[0, :, 0], self._weights_at_q, axes=(0, 0)))
gx = g[2] - g[0]
jdos[i, 1] = np.sum(
np.tensordot(gx[:, 0], self._weights_at_q, axes=(0, 0)))
else:
for j, n in enumerate(occ_phonons):
for k, l in list(np.ndindex(g.shape[3:])):
jdos[j, i, 0] += np.dot(
(n[:, 0, k] + n[:, 1, l] + 1) *
g[0, :, 0, k, l], self._weights_at_q)
jdos[j, i, 1] += np.dot((n[:, 0, k] - n[:, 1, l]) *
g[1, :, 0, k, l],
self._weights_at_q)
self._joint_dos = jdos / num_mesh