def phonon_individual_analysis(self):
print("Peak analysis analysis")
fitting.phonon_fitting_analysis(self.get_power_spectrum_phonon(),
self.parameters.frequency_range,
harmonic_frequencies=self.get_frequencies(),
show_plots=not self.parameters.silent)
return
def get_renormalized_constants(self):
if self._renormalized_force_constants is None:
com_points, dynmat2fc, phonon = pho_interface.get_commensurate_points_info(self.dynamic.structure)
initial_reduced_q_point = self.get_reduced_q_vector()
normalized_frequencies = []
for i, reduced_q_point in enumerate(com_points):
print ("Qpoint: {0} / {1}".format(i,reduced_q_point))
self.set_reduced_q_vector(reduced_q_point)
positions, widths = fitting.phonon_fitting_analysis(self.get_power_spectrum_phonon(),
self.parameters.frequency_range,
harmonic_frequencies=self.get_frequencies(),
show_plots=False)
if (reduced_q_point == [0, 0, 0]).all():
print('Fixing gamma point frequencies')
positions[0] = 0
positions[1] = 0
positions[2] = 0
normalized_frequencies.append(positions)
normalized_frequencies = np.array(normalized_frequencies)
self._renormalized_force_constants = pho_interface.calculate_renormalized_force_constants(normalized_frequencies,
dynmat2fc,
phonon)
self.set_reduced_q_vector(initial_reduced_q_point)
return self._renormalized_force_constants