Merge pull request #41 from marm314/master

Incl. use factor for scGW 1RDM

Author: pfloos

src/GWiw/scGWB_AO_itau_iw.f90

@@ -619,6 +619,8 @@ subroutine scGWB_AO_itau_iw(nBas,nOrb,nOrb_twice,maxSCF,maxDIIS,dolinGW,restart_
      call fix_chem_pot_scGWB_bisec(iter_hfb,nBas,nBas_twice,nfreqs,nElectrons,thrs_N,thrs_Ngrad,chem_pot,S,H_ao_hfb,Sigma_c_w_ao,   &
                                    wcoord,wweight,Mat_gorkov_tmp,G_ao_iw_hfb,DeltaG_ao_iw,R_ao,R_ao_hfb,trace_1_rdm,chem_pot_saved, &
                                    verbose_scGWB)
+    if(abs(trace_1_rdm-nElectrons)**2d0>thrs_N .and. .not.chem_pot_scG) &
+     R_ao=nElectrons*R_ao/trace_1_rdm
 
     ! Check convergence of R_ao for fixed Sigma_c(i w)
     diff_Rao=0d0

src/GWiw/scGW_AO_itau_iw.f90

@@ -489,6 +489,9 @@ subroutine scGW_AO_itau_iw(nBas,nOrb,nO,maxSCF,maxDIIS,dolinGW,restart_scGW,verb
     if(abs(trace_1_rdm-nElectrons)**2d0>thrs_N .and. chem_pot_scG) &
      call fix_chem_pot_scGX_bisec(iter_fock,nBas,nfreqs,nElectrons,thrs_N,thrs_Ngrad,chem_pot,S,F_ao,Sigma_c_w_ao,wcoord,wweight, &
                                   Mat_ao_tmp,G_ao_iw_hf,DeltaG_ao_iw,P_ao,P_ao_hf,trace_1_rdm,chem_pot_saved,verbose_scGW)
+    if(abs(trace_1_rdm-nElectrons)**2d0>thrs_N .and. .not.chem_pot_scG) &
+     P_ao=nElectrons*P_ao/trace_1_rdm
+
     ! Check convergence of P_ao for fixed Sigma_c(i w)
     diff_Pao=0d0
     do ibas=1,nBas

src/HF/RHF.f90

@@ -212,6 +212,10 @@ subroutine RHF(dotest,doaordm,maxSCF,thresh,max_diis,guess_type,level_shift,writ
 !              0.d0, P(1,1), nBas)
 
     ! Dump results
+!    write(*,*) 'P^ao iter ',nSCF
+!    do iorb=1,nBas
+!     write(*,'(*(f10.5))') 0.5d0*P(iorb,1:nOrb)
+!    enddo
 
     write(*,'(1X,A1,1X,I3,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,F16.10,1X,A1,1X,E10.2,1X,A1,1X)') &
       '|',nSCF,'|',ERHF + ENuc,'|',EJ,'|',EK,'|',Conv,'|'