def Read_Sig(self, TB, nspin):
self.Sig = []
self.Nd_imp = zeros(len(self.cor_at), dtype=float)
self.N_imp = zeros((len(self.cor_at), TB.max_cor_orb), dtype=float)
self.MOM_imp = zeros((len(self.cor_at), TB.max_cor_orb), dtype=float)
self.Epot_imp = []
self.Ekin_imp = []
self.mu_imp = []
self.TrSigG = []
for i, ats in enumerate(self.cor_at):
d_orb = TB.TB_orbs[ats[0]]
fileSig = "imp." + str(i) + "/Sig.out"
if os.path.exists(fileSig):
(
self.ommesh,
Sig_file,
TrS,
Epot,
nf_q,
mom,
Ekin,
imp_mu,
) = Fileio.Read_complex_Data(fileSig)
if len(Sig_file) != nspin * len(self.cor_orb[i]):
print "The number of correated orbital is not same as Sig file column"
exit()
if len(mom) != nspin * len(self.cor_orb[i]):
print "The number of correated orbital is not same as mom list in Sig file"
exit()
# if self.nom>len(ommesh_long): print "nom should be decreased!"; exit()
self.Nd_imp[i] = nf_q
for j, orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
self.N_imp[i, d_orb.index(orb)] = mom[j] / len(orbs)
# self.N_imp[TB.idx[at][orb]]=mom[j]/len(orbs)
if nspin == 2:
self.N_imp[i, d_orb.index(orb)] += mom[
j + len(self.cor_orb[i])
] / len(orbs)
self.MOM_imp[i, d_orb.index(orb)] = (
mom[j] - mom[j + len(self.cor_orb[i])]
) / len(orbs)
for j in range(nspin * len(self.cor_orb[i])):
for iom in range(len(self.ommesh)):
if Sig_file[j, iom].imag > 0:
Sig_file[j, iom] = Sig_file[j, iom].real + 0.0j
self.Sig.append(Sig_file[j])
self.TrSigG.append(TrS)
self.Epot_imp.append(Epot)
self.Ekin_imp.append(Ekin)
self.mu_imp.append(imp_mu)
self.Sig = array(self.Sig)
emin = -5.0
emax = 5.0
#rom=1000
rom = int(sys.argv[1])
execfile('INPUT.py')
TB = Struct.TBstructure('POSCAR', p['atomnames'], p['orbs'])
cor_at = p['cor_at']
cor_orb = p['cor_orb']
TB.Compute_cor_idx(cor_at, cor_orb)
ommesh = linspace(emin, emax, rom)
Sig_tot = zeros((TB.ncor_orb, rom), dtype=complex)
for i, ats in enumerate(cor_at):
(om, Sig, TrSigmaG, Epot, nf_q,
mom) = Fileio.Read_complex_Data('Sig' + str(i + 1) + '.out')
newSig = zeros((len(Sig), rom), dtype=complex)
for ii in range(len(Sig)):
SigSpline = interpolate.splrep(om, Sig[ii].real, k=1, s=0)
newSig[ii, :] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om, Sig[ii].imag, k=1, s=0)
newSig[ii, :] += 1j * interpolate.splev(ommesh, SigSpline)
for at in ats:
for ii, orbs in enumerate(cor_orb[i]):
for orb in orbs:
idx = TB.idx[at][orb]
Sig_tot[idx, :] = copy.deepcopy(
newSig[ii, :]) # non spin polarized
#Sig_tot[idx,:]=copy.deepcopy(newSig[ii+len(cor_orb[i]),:])
Fileio.Print_complex_multilines(Sig_tot, ommesh, 'SigMoo_real.out')
def Read_Sig(self,TB,nspin):
self.Sigoo=[];SigMoo=[]
self.Nd_imp=zeros(len(self.cor_at),dtype=float)
self.N_imp=zeros((len(self.cor_at),TB.max_cor_orb),dtype=float)
self.MOM_imp=zeros((len(self.cor_at),TB.max_cor_orb),dtype=float)
self.Eimp=[]
for i,ats in enumerate(self.cor_at):
d_orb=TB.TB_orbs[ats[0]]
fileSig='Sig'+str(i+1)+'.out'
if (os.path.exists(fileSig)): # If output file exists, start from previous iteration
(ommesh_long,Sig_file,TrS,Epot,nf_q,mom) = Fileio.Read_complex_Data(fileSig)
if len(Sig_file)!=nspin*len(self.cor_orb[i]): print "The number of correated orbital is not same as Sig file column"; exit()
if len(mom)!=nspin*len(self.cor_orb[i]): print "The number of correated orbital is not same as mom list in Sig file"; exit()
if self.nom>len(ommesh_long): print "nom should be decreased!"; exit()
self.Nd_imp[i]=nf_q
for j,orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
self.N_imp[i,d_orb.index(orb)]=mom[j]/len(orbs)
#self.N_imp[TB.idx[at][orb]]=mom[j]/len(orbs)
if nspin==2:
self.N_imp[i,d_orb.index(orb)]+=mom[j+len(self.cor_orb[i])]/len(orbs)
self.MOM_imp[i,d_orb.index(orb)]=(mom[j]-mom[j+len(self.cor_orb[i])])/len(orbs)
#self.Eimp.append(TrS-0.5*sum([mom[j]*Sig_file[j][-1].real for j in range(len(mom))])); #nf_qmc.append(list(mom))
self.Eimp.append(TrS); #nf_qmc.append(list(mom))
self.Sigoo.append(array(Sig_file[:,-1].real))
for iom in range(len(ommesh_long)):
Sig_file[:,iom]-=self.Sigoo[i]
for ii in range(nspin*len(self.cor_orb[i])):
if Sig_file[ii,iom].imag >0: Sig_file[ii,iom]=Sig_file[ii,iom].real+0.0j
SigMoo.append(Interpolate(ommesh_long,Sig_file,self.ommesh,1))
else:
self.Eimp.append(0.0)
self.Sigoo.append([])
SigMoo.append([])
for j in range(nspin*len(self.cor_orb[i])):
if j<len(self.cor_orb[i]):
self.Sigoo[i].append(-0.1)
else: self.Sigoo[i].append(0.1) #Break symmetry
SigMoo[i].append(zeros(len(self.ommesh)))
self.Sig=zeros((len(TB.cor_idx),len(self.ommesh)),dtype=complex)
for i,ats in enumerate(self.cor_at):
for at in ats:
for j,orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
idx=TB.idx[at][orb]
self.Sig[idx,:] = copy.deepcopy(SigMoo[i][j])
if (os.path.exists('SigMoo.out')):
omtemp,self.Sig_old=Fileio.Read_complex_multilines('SigMoo.out')
else:
self.Sig_old=copy.deepcopy(self.Sig)
if nspin==2:
self.Sig_dn=zeros((len(TB.cor_idx),len(self.ommesh)),dtype=complex)
for i,ats in enumerate(self.cor_at):
for at in ats:
for j,orbs in enumerate(self.cor_orb[i]):
for orb in orbs:
idx=TB.idx[at][orb]
self.Sig_dn[idx,:] = copy.deepcopy(SigMoo[i][j+len(self.cor_orb[i])])
if (os.path.exists('SigMoo_dn.out')):
omtemp,self.Sig_dn_old=Fileio.Read_complex_multilines('SigMoo_dn.out')
else:
self.Sig_dn_old=copy.deepcopy(self.Sig_dn)
from scipy import *
import sys
sys.path.insert(0,"/home/uthpala/Documents/Research/CondensedMatterResearch/projects/DFT+DMFT/DFTDMFT/bin/")
import Struct, copy, Fileio
from scipy import interpolate
if __name__=='__main__':
emin=-10.0;emax=5.0;rom=300
execfile('INPUT.py')
TB=Struct.TBstructure('POSCAR',p['atomnames'],p['orbs'])
cor_at=p['cor_at']; cor_orb=p['cor_orb']
TB.Compute_cor_idx(cor_at,cor_orb)
ommesh=linspace(emin,emax,rom)
Sig_tot=zeros((TB.ncor_orb,rom),dtype=complex)
for i,ats in enumerate(cor_at):
(om,Sig,TrSigmaG,Epot,nf_q,mom)=Fileio.Read_complex_Data('Sig'+str(i+1)+'.out')
newSig=zeros((len(Sig),rom),dtype=complex)
for ii in range(len(Sig)):
SigSpline = interpolate.splrep(om, Sig[ii].real, k=1, s=0)
newSig[ii,:] += interpolate.splev(ommesh, SigSpline)
SigSpline = interpolate.splrep(om, Sig[ii].imag, k=1, s=0)
newSig[ii,:] += 1j*interpolate.splev(ommesh, SigSpline)
for at in ats:
for ii,orbs in enumerate(cor_orb[i]):
for orb in orbs:
idx=TB.idx[at][orb]
Sig_tot[idx,:]=copy.deepcopy(newSig[ii,:])
Fileio.Print_complex_multilines(Sig_tot,ommesh,'SigMoo_real.out')