def get_matrix_contribution(self,
grid_points,
frequency_step=1.0,
sigmas=[0.1],
is_adaptive_sigma=False,
filename=None):
mc = Collision(self._interaction,
sigmas=sigmas,
is_adaptive_sigma=is_adaptive_sigma,
frequencies=self._frequencies,
degeneracy=self._degeneracy,
write=write_scr,
read=read_scr,
cutoff_frequency=self._cutfr,
cutoff_lifetime=self._cutlt)
is_sum = False
if grid_points == None:
is_sum = True
if self._is_nosym: # All grid points
grid_points = np.arange(np.product(self._mesh))
else: # Automatic sampling
(grid_points, grid_weights,
grid_address) = get_ir_grid_points(self._mesh,
self._primitive)
matrix_contributions = []
for gp in grid_points:
print "# grid %d" % gp
mc.set_grid_point(gp)
mc.run_interaction()
matrix_contributions_temp = []
for sigma in sigmas:
mc.set_sigma(sigma)
max_freq = (np.amax(self._interaction.get_phonons()[0]) * 2 +
sigma * 4)
fpoints = np.arange(0, max_freq + frequency_step / 2,
frequency_step)
mc.set_fpoints(fpoints)
mc.run()
matrix_contribution = mc.get_imag_self_energy()
matrix_contributions_temp.append(matrix_contribution)
if not is_sum:
write_matrix_contribution(gp,
self._mesh,
fpoints,
matrix_contribution,
sigma=sigma,
filename=filename)
matrix_contributions.append(matrix_contributions_temp)
matrix_contributions = np.array(matrix_contributions)
if is_sum:
for i, sigma in enumerate(sigmas):
write_matrix_contribution(None,
self._mesh,
fpoints,
np.sum(matrix_contributions[:, i],
axis=0),
sigma=sigma,
filename=filename)
def get_matrix_contribution(self,
grid_points,
frequency_step=1.0,
sigmas=[0.1],
is_adaptive_sigma=False,
filename=None):
mc = Collision(self._interaction,
sigmas=sigmas,
is_adaptive_sigma=is_adaptive_sigma,
frequencies = self._frequencies,
degeneracy=self._degeneracy,
write=write_scr,
read=read_scr,
cutoff_frequency=self._cutfr,
cutoff_lifetime=self._cutlt)
is_sum = False
if grid_points == None:
is_sum = True
if self._is_nosym: # All grid points
grid_points = np.arange(np.product(self._mesh))
else: # Automatic sampling
(grid_points,
grid_weights,
grid_address) = get_ir_grid_points(
self._mesh,
self._primitive)
matrix_contributions = []
for gp in grid_points:
print "# grid %d" %gp
mc.set_grid_point(gp)
mc.run_interaction()
matrix_contributions_temp = []
for sigma in sigmas:
mc.set_sigma(sigma)
max_freq = (np.amax(self._interaction.get_phonons()[0]) * 2
+ sigma * 4)
fpoints = np.arange(0, max_freq + frequency_step / 2,
frequency_step)
mc.set_fpoints(fpoints)
mc.run()
matrix_contribution = mc.get_imag_self_energy()
matrix_contributions_temp.append(matrix_contribution)
if not is_sum:
write_matrix_contribution(
gp,
self._mesh,
fpoints,
matrix_contribution,
sigma=sigma,
filename=filename)
matrix_contributions.append(matrix_contributions_temp)
matrix_contributions = np.array(matrix_contributions)
if is_sum:
for i, sigma in enumerate(sigmas):
write_matrix_contribution(
None,
self._mesh,
fpoints,
np.sum(matrix_contributions[:,i], axis=0),
sigma=sigma,
filename=filename)
