rank = comm.Get_rank()
name = MPI.Get_processor_name()
print "Hello, World! I am process %d of %d on %s." % (rank, size, name)
HF_iter = open('ITERINFO', 'a')
DM_iter = open('DMINFO', 'a')
if os.path.exists("DMFT_mu.out"):
fi = open('DMFT_mu.out', 'r')
else:
fi = open('DFT_mu.out', 'r')
mu = float(fi.readline().split()[0])
fi.close()
if (os.path.exists('SigMdc.out')):
SigMdc = Fileio.Read_float('SigMdc.out')
else:
print "SigMdc.out is missing"
exit()
if (os.path.exists('SigMdc_dn.out')):
SigMdc_dn = Fileio.Read_float('SigMdc_dn.out')
else:
print "SigMdc_dn.out is missing"
exit()
if (os.path.exists('ksum.input')):
fi = open('ksum.input', 'r')
nspin = int(fi.readline().strip())
ncor_orb = int(fi.readline().strip())
norb = int(fi.readline().strip())
n_tot = float(fi.readline().strip())
def Compute_HF(self,Nd_qmc,p,TB):
"""Compute Energy and Sigma"""
nspin=p['nspin'];U=p['U'];J=p['J'];dc_type=p['dc_type'];Uprime=p['Uprime']
self.VHF=zeros((len(self.cor_at),2*TB.max_cor_orb),dtype=float)
self.VHF_latt=zeros((len(self.cor_at),2*TB.max_cor_orb),dtype=float)
self.VHF_imp=zeros((len(self.cor_at),2*TB.max_cor_orb),dtype=float)
self.VDC=zeros(len(self.cor_at),dtype=float)
self.sig_st=[]#zeros(len(cor_at),dtype=float)
self.EHF=0.0#zeros(len(self.cor_at),dtype=float)
self.EHF_latt=0.0#zeros(len(self.cor_at),dtype=float)
self.EHF_imp=0.0#zeros(len(self.cor_at),dtype=float)
self.EDC=0.0;self.EDC_imp=0.0
#self.EHF_cor=zeros(len(self.cor_at),dtype=float)
self.SigMdc=zeros(TB.ncor_orb,dtype=float)
if nspin==2: self.SigMdc_dn=zeros(TB.ncor_orb,dtype=float)
for i,ats in enumerate(self.cor_at):
d_orb=TB.TB_orbs[ats[0]]
fi=open('UC'+str(i+1)+'.dat','r')
UC=[]
for line in fi.readlines():
UC.append(map(float,line.split()))
if len(UC)!=2*len(d_orb): print "The size of UC is not consistent with orb"; exit()
UC=array(UC)+U[i]-diag(ones(2*len(d_orb))*U[i])
if Nd_qmc==0:
OCC=array(list((self.N_latt[i][:len(d_orb)]+self.MOM[i][:len(d_orb)])/2)+list((self.N_latt[i][:len(d_orb)]-self.MOM[i][:len(d_orb)])/2))
else:
OCC=array(list((self.N_imp[i][:len(d_orb)]+self.MOM_imp[i][:len(d_orb)])/2)+list((self.N_imp[i][:len(d_orb)]-self.MOM_imp[i][:len(d_orb)])/2))
OCC_latt=array(list((self.N_latt[i][:len(d_orb)]+self.MOM[i][:len(d_orb)])/2)+list((self.N_latt[i][:len(d_orb)]-self.MOM[i][:len(d_orb)])/2))
OCC_imp=array(list((self.N_imp[i][:len(d_orb)]+self.MOM_imp[i][:len(d_orb)])/2)+list((self.N_imp[i][:len(d_orb)]-self.MOM_imp[i][:len(d_orb)])/2))
self.VHF[i,:2*len(d_orb)]=dot(UC,OCC)
self.VHF_latt[i,:2*len(d_orb)]=dot(UC,OCC_latt)
self.VHF_imp[i,:2*len(d_orb)]=dot(UC,OCC_imp)
###### Compute VDC #######
if dc_type==1:
if Nd_qmc==0:
self.VDC[i]=Uprime[i]*(self.Nd_latt[i]-0.5)-J[i]/2*(self.Nd_latt[i]-1)
else:
self.VDC[i]=Uprime[i]*(self.Nd_imp[i]-0.5)-J[i]/2*(self.Nd_imp[i]-1)
elif dc_type==2:
if Nd_qmc==0:
self.VDC[i]=(Uprime[i]-2*J[i])*(0.9*self.Nd_latt[i])-J[i]/2*(2*self.Nd_latt[i]/5)
else:
self.VDC[i]=(Uprime[i]-2*J[i])*(0.9*self.Nd_imp[i])-J[i]/2*(2*self.Nd_imp[i]/5)
else: print "dc type is wrong!"; exit()
self.sig_st.append([])
for j,orbs in enumerate(self.cor_orb[i]):
self.sig_st[i].append(0.0)
for orb in orbs:
idx=d_orb.index(orb)
#for orb2 in orbs:
# idx2=d_orb.index(orb2)
# ########### This only works for one cor_orb #############
# self.EHF_cor[i]+=0.5*(OCC[idx]*UC[idx,idx2]*OCC[idx2]+OCC[idx]*UC[idx,idx2+5]*OCC[idx2+5]+OCC[idx+5]*UC[idx+5,idx2]*OCC[idx2]+OCC[idx+5]*UC[idx+5,idx2+5]*OCC[idx2+5])
for orb2 in TB.TB_orbs[ats[0]]:
if TB.cor_idx[TB.idx[ats[0]][orb2]]==1:
idx2=d_orb.index(orb2)
self.sig_st[i][j]+=UC[idx,idx2]*OCC[idx2]+UC[idx,idx2+len(d_orb)]*OCC[idx2+len(d_orb)]
self.sig_st[i][j]/=len(orbs)
for orb in orbs:
idx=d_orb.index(orb)
if nspin==1 and Nd_qmc>1: self.VHF[i,idx]=self.Sigoo[i][j]; self.VHF[i,idx+len(d_orb)]=self.Sigoo[i][j]
if nspin==2 and Nd_qmc>1: self.VHF[i,idx]=self.Sigoo[i][j]; self.VHF[i,idx+len(d_orb)]=self.Sigoo[i][j+len(self.cor_orb[i])]
self.sig_st[i][j]-=self.VDC[i]
self.EHF+=len(ats)*0.5*dot(OCC,self.VHF[i][:2*len(d_orb)])
self.EHF_imp+=len(ats)*0.5*dot(OCC_imp,self.VHF_imp[i][:2*len(d_orb)])
self.EHF_latt+=len(ats)*0.5*dot(OCC_latt,self.VHF_latt[i][:2*len(d_orb)])
if dc_type==1:
self.EDC+=len(ats)*(Uprime[i]*self.Nd_latt[i]*(self.Nd_latt[i]-1)/2.0-J[i]*self.Nd_latt[i]*(self.Nd_latt[i]-2)/4.0)
self.EDC_imp+=len(ats)*(Uprime[i]*self.Nd_imp[i]*(self.Nd_imp[i]-1)/2.0-J[i]*self.Nd_imp[i]*(self.Nd_imp[i]-2)/4.0)
elif dc_type==2:
self.EDC+=self.Natom[i]*(Uprime[i]*self.Nd_latt[i]*(0.9*self.Nd_latt[i])/2-5*J[i]*self.Nd_latt[i]/2*(2*self.Nd_latt[i]/5))
self.EDC_imp+=self.Natom[i]*(Uprime[i]*self.Nd_imp[i]*(0.9*self.Nd_imp[i])/2-5*J[i]*self.Nd_imp[i]/2*(2*self.Nd_imp[i]/5))
else: print "This dc type is not supported!"; exit()
for at in ats:
for orb in TB.TB_orbs[at]:
idx=TB.idx[at][orb]
self.SigMdc[idx] = self.VHF[i,d_orb.index(orb)]-self.VDC[i]
if nspin==2:
for at in ats:
for orb in TB.TB_orbs[at]:
idx=TB.idx[at][orb]
self.SigMdc_dn[idx] = self.VHF[i,d_orb.index(orb)+len(d_orb)]-self.VDC[i]
if (os.path.exists('SigMdc.out')):
self.SigMdc_old=Fileio.Read_float('SigMdc.out')
else:
self.SigMdc_old=copy.deepcopy(self.SigMdc)
if nspin==2:
if (os.path.exists('SigMdc_dn.out')):
self.SigMdc_dn_old=Fileio.Read_float('SigMdc_dn.out')
else:
self.SigMdc_dn_old=copy.deepcopy(self.SigMdc_dn)
