def band_plot(self,
kdiv='default',
klabel='default',
Ebound='default',
lw=2,
fontsize=18):
print('band_plot start ...')
band = np.load(self.wkdir + 'band.npz')
dftpp.band_plot(self,band['spin'],band['Ek'],\
0,self._kdiv_qe(kdiv),klabel,Ebound,lw,fontsize,self.wkdir)
def fatband_plot(self,state_grp,kdiv='default',klabel='default',\
Ebound='default',ini_fig_num=1,marker_size=30,colorcode='b',fontsize=18):
print('fatband_plot start ...')
fatband = np.load(self.wkdir + 'fatband.npz')
# plot band stucture
dftpp.band_plot(self,1,fatband['Ek'],\
0,self._kdiv_qe(kdiv),klabel,Ebound,2,fontsize)
# plot fatband structure
dftpp.fatband_plot(self,fatband['Ek'],fatband['Ek_weight'],0,\
fatband['state_info'],self.state_grp_trans(fatband['state_info'],state_grp),\
self._kdiv_qe(kdiv),klabel,Ebound,ini_fig_num,marker_size,colorcode,fontsize,\
self.wkdir)
def band_plot(self,dataset,kdiv='default',klabel='default',Ebound='default',lw=2,fontsize=18):
print('band_plot start ...')
band=np.load(self.wkdir+'band-DS'+str(dataset)+'.npz')
# abinit kdiv has a bug in band calculation (not in fatband).
# the last segment has one more k-point
if kdiv!='default':
kdiv[-1]=kdiv[-1]+1
dftpp.band_plot(self,band['spin'].tolist(),band['Ek'],\
0,self._kdiv_conv(kdiv),klabel,Ebound,lw,fontsize,self.wkdir)
shutil.move(self.wkdir+'band.png',self.wkdir+'band-DS'+str(dataset)+'.png')
print(' => band plot saved to band-DS'+str(dataset)+'.png')
def fatband_plot(self,dataset,state_grp,kdiv='default',klabel='default',\
Ebound='default',ini_fig_num=1,marker_size=30,colorcode='b',fontsize=18):
print('fatband_plot start ...')
fatband = np.load(self.wkdir + 'fatband-DS' + str(dataset) + '.npz')
# plot band stucture
dftpp.band_plot(self,1,fatband['Ek'],\
0,self._kdiv_conv(kdiv),klabel,Ebound,2,fontsize)
# plot fatband
dftpp.fatband_plot(self,fatband['Ek'],fatband['Ek_weight'],0,\
fatband['state_info'],self.state_grp_trans(fatband['state_info'],state_grp),\
self._kdiv_conv(kdiv),klabel,Ebound,ini_fig_num,marker_size,colorcode,fontsize\
,self.wkdir)
# rename to output png file to abinit filename
for n in range(0, len(state_grp)):
shutil.move(self.wkdir+'fatband-'+str(n)+'.png',\
self.wkdir+'fatband-DS'+str(dataset)+'-'+str(n)+'.png')
print(' => fatband plot saved to fatband-DS' + str(dataset) + '-x.png')
def band_plot(self, klabel, Ebound, lw=2, fontsize=18):
print('band_plot start ...')
band = np.load(self.wkdir + 'band.npz')
dftpp.band_plot(self,1,band['Ek'],\
0,band['kdiv'],klabel,Ebound,lw,fontsize,self.wkdir)