def get_renormalized_phonon_dispersion_spectra(self):
if self._bands is None:
self._bands = pho_interface.obtain_phonon_dispersion_spectra(self.dynamic.structure,
self.parameters.band_ranges,
NAC=self.parameters.use_NAC)
if self._renormalized_bands is None:
self._renormalized_bands = pho_interface.obtain_renormalized_phonon_dispersion_spectra(self.dynamic.structure,
self.parameters.band_ranges,
self.get_renormalized_constants(),
NAC=self.parameters.use_NAC)
for i,freq in enumerate(self._renormalized_bands[1]):
plt.plot(self._bands[1][i],self._bands[2][i],color ='b', label='Harmonic (0K)')
plt.plot(self._renormalized_bands[1][i],self._renormalized_bands[2][i],color ='r', label='Renormalized')
# plt.axes().get_xaxis().set_visible(False)
plt.axes().get_xaxis().set_ticks([])
plt.ylabel('Frequency (THz)')
plt.xlabel('Wave vector')
plt.xlim([0, self._bands[1][-1][-1]])
plt.suptitle('Renormalized phonon dispersion')
handles, labels = plt.gca().get_legend_handles_labels()
plt.legend([handles[0], handles[-1]], ['Harmonic','Renormalized'])
plt.show()
def print_phonon_dispersion_bands(self):
if self._bands is None:
self._bands = pho_interface.obtain_phonon_dispersion_spectra(self.dynamic.structure,
self.parameters.band_ranges,
NAC=self.parameters.use_NAC)
np.set_printoptions(linewidth=200)
for i,freq in enumerate(self._bands[1]):
print(str(np.hstack([self._bands[1][i][None].T,self._bands[2][i]])).replace('[','').replace(']',''))
def get_phonon_dispersion_spectra(self):
if self._bands is None:
self._bands = pho_interface.obtain_phonon_dispersion_spectra(self.dynamic.structure,
self.parameters.band_ranges,
NAC=self.parameters.use_NAC)
for i,freq in enumerate(self._bands[1]):
plt.plot(self._bands[1][i],self._bands[2][i],color ='r')
# plt.axes().get_xaxis().set_visible(False)
plt.axes().get_xaxis().set_ticks([])
plt.ylabel('Frequency (THz)')
plt.xlabel('Wave vector')
plt.xlim([0, self._bands[1][-1][-1]])
plt.suptitle('Phonon dispersion')
plt.show()