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Removed invert_Akw and fermi surface calculation from sumk_dft_tools

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Priyanka Seth 2015-03-17 09:37:18 +01:00 committed by Priyanka Seth
parent 1df7476c93
commit 8b8ab0da3d
1 changed files with 12 additions and 52 deletions
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64
python/sumk_dft_tools.py
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@ -229,7 +229,7 @@ class SumkDFTTools(SumkDFT):
return DOS, DOSproj, DOSproj_orb return DOS, DOSproj, DOSproj_orb
def spaghettis(self,broadening,plot_shift=0.0,plot_range=None,ishell=None,invert_Akw=False,fermi_surface=False,mu=None,save_to_file=True): def spaghettis(self,broadening=None,plot_shift=0.0,plot_range=None,ishell=None,mu=None,save_to_file=True):
""" Calculates the correlated band structure with a real-frequency self energy.""" """ Calculates the correlated band structure with a real-frequency self energy."""
assert hasattr(self,"Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first." assert hasattr(self,"Sigma_imp_w"), "spaghettis: Set Sigma_imp_w first."
@ -257,12 +257,6 @@ class SumkDFTTools(SumkDFT):
else: else:
Akw = { sp: numpy.zeros([self.shells[ishell]['dim'],self.n_k,n_om],numpy.float_) for sp in spn } Akw = { sp: numpy.zeros([self.shells[ishell]['dim'],self.n_k,n_om],numpy.float_) for sp in spn }
if fermi_surface:
ishell = None
Akw = { sp: numpy.zeros([self.n_k,1],numpy.float_) for sp in spn }
om_minplot = -2.0*broadening
om_maxplot = 2.0*broadening
if not ishell is None: if not ishell is None:
gf_struct_parproj = [ (sp, range(self.shells[ishell]['dim'])) for sp in spn ] gf_struct_parproj = [ (sp, range(self.shells[ishell]['dim'])) for sp in spn ]
G_loc = BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp_w[0].mesh)) G_loc = BlockGf(name_block_generator = [ (block,GfReFreq(indices = inner, mesh = self.Sigma_imp_w[0].mesh))
@ -277,22 +271,8 @@ class SumkDFTTools(SumkDFT):
# Non-projected A(k,w) # Non-projected A(k,w)
for iom in range(n_om): for iom in range(n_om):
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot): if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
if fermi_surface: for bname,gf in G_latt_w: Akw[bname][ik,iom] += gf.data[iom,:,:].imag.trace()/(-1.0*numpy.pi)
for bname,gf in G_latt_w: Akw[bname][ik,0] += gf.data[iom,:,:].imag.trace()/(-1.0*numpy.pi) * (mesh[1]-mesh[0]) Akw[bname][ik,iom] += ik*plot_shift # shift Akw for plotting stacked k-resolved eps(k) curves
else:
for bname,gf in G_latt_w: Akw[bname][ik,iom] += gf.data[iom,:,:].imag.trace()/(-1.0*numpy.pi)
Akw[bname][ik,iom] += ik*plot_shift # shift Akw for plotting stacked k-resolved eps(k) curves
if invert_Akw:
for sp in spn: # loop over GF blocs:
maxAkw = Akw[sp].max()
minAkw = Akw[sp].min()
if fermi_surface:
Akw[sp][ik,0] = 1.0/(minAkw-maxAkw)*(Akw[sp][ik,0] - maxAkw)
else:
for iom in range(n_om):
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
Akw[sp][ik,iom] = 1.0/(minAkw-maxAkw)*(Akw[sp][ik,iom] - maxAkw)
else: # ishell not None else: # ishell not None
# Projected A(k,w): # Projected A(k,w):
@ -312,44 +292,24 @@ class SumkDFTTools(SumkDFT):
for sp in spn: for sp in spn:
Akw[sp][ish,ik,iom] = G_loc[sp].data[iom,ish,ish].imag/(-1.0*numpy.pi) Akw[sp][ish,ik,iom] = G_loc[sp].data[iom,ish,ish].imag/(-1.0*numpy.pi)
if invert_Akw:
for sp in spn:
for ish in range(self.shells[ishell]['dim']):
maxAkw=Akw[sp][ish,:,:].max()
minAkw=Akw[sp][ish,:,:].min()
for iom in range(n_om):
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
Akw[sp][ish,ik,iom] = 1.0/(minAkw-maxAkw)*(Akw[sp][ish,ik,iom] - maxAkw)
if save_to_file and mpi.is_master_node(): if save_to_file and mpi.is_master_node():
if ishell is None: if ishell is None:
for sp in spn: # loop over GF blocs: for sp in spn: # loop over GF blocs:
f = open('Akw_'+sp+'.dat','w') # Open file for storage:
# Open file for storage:
if fermi_surface:
f = open('FS_'+sp+'.dat','w')
else:
f = open('Akw_'+sp+'.dat','w')
for ik in range(self.n_k): for ik in range(self.n_k):
if fermi_surface: for iom in range(n_om):
f.write('%s %s\n'%(ik,Akw[sp][ik,0])) if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):
else: if plot_shift > 0.0001:
for iom in range(n_om): f.write('%s %s\n'%(mesh[iom],Akw[sp][ik,iom]))
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot): else:
if plot_shift > 0.0001: f.write('%s %s %s\n'%(ik,mesh[iom],Akw[sp][ik,iom]))
f.write('%s %s\n'%(mesh[iom],Akw[sp][ik,iom])) f.write('\n')
else:
f.write('%s %s %s\n'%(ik,mesh[iom],Akw[sp][ik,iom]))
f.write('\n')
f.close() f.close()
else: # ishell is not None else: # ishell is not None
for sp in spn: for sp in spn:
for ish in range(self.shells[ishell]['dim']): for ish in range(self.shells[ishell]['dim']):
f = open('Akw_'+sp+'_proj'+str(ish)+'.dat','w') # Open file for storage:
f = open('Akw_'+sp+'_proj'+str(ish)+'.dat','w')
for ik in range(self.n_k): for ik in range(self.n_k):
for iom in range(n_om): for iom in range(n_om):
if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot): if (mesh[iom] > om_minplot) and (mesh[iom] < om_maxplot):