CVS evGW + bug fix in CVS SRG root search

Author: lburth

src/GW/CVSUGW.f90

@@ -1,4 +1,4 @@
-double precision function CVS_UGW_SRG_Re_SigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
+double precision function CVS_SRG_UGW_Re_SigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
 
 ! Compute diagonal of the correlation part of the self-energy
 
@@ -30,14 +30,14 @@ double precision function CVS_UGW_SRG_Re_SigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC
 
 ! Initialize 
 
-  CVS_UGW_SRG_Re_SigC = 0d0
+  CVS_SRG_UGW_Re_SigC = 0d0
 
 ! Occupied part of the correlation self-energy
 
   do i=1,nO-nFC
     do m=1,nS
       Dpim = w - e(occupations(i)) + Om(m)
-      CVS_UGW_SRG_Re_SigC = CVS_UGW_SRG_Re_SigC &
+      CVS_SRG_UGW_Re_SigC = CVS_SRG_UGW_Re_SigC &
                       + rho(p,occupations(i),m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim
     end do
   end do
@@ -47,7 +47,7 @@ double precision function CVS_UGW_SRG_Re_SigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC
   do a=nCVS+1,nBas-nO
     do m=1,nS
       Dpam = w - e(virtuals(a)) - Om(m)
-      CVS_UGW_SRG_Re_SigC = CVS_UGW_SRG_Re_SigC & 
+      CVS_SRG_UGW_Re_SigC = CVS_SRG_UGW_Re_SigC & 
                       + rho(p,virtuals(a),m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam
     end do
   end do

src/GW/CVS_SRG_UGW_Re_SigC.f90

@@ -1,4 +1,4 @@
-double precision function CVS_UGW_SRG_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
+double precision function CVS_SRG_UGW_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,e,Om,rho)
 
 ! Compute the derivative of the correlation part of the self-energy
 
@@ -30,24 +30,24 @@ double precision function CVS_UGW_SRG_Re_dSigC(p,w,s,nBas,nC,nO,nV,nR,nS,nCVS,nF
 
 ! Initialize 
 
-  CVS_UGW_SRG_Re_dSigC = 0d0
+  CVS_SRG_UGW_Re_dSigC = 0d0
 
 ! Occupied part of the correlation self-energy
 
   do i=1,nO-nFC
     do m=1,nS
       Dpim = w - e(occupations(i)) + Om(m)
-      CVS_UGW_SRG_Re_dSigC = CVS_UGW_SRG_Re_dSigC &
+      CVS_SRG_UGW_Re_dSigC = CVS_SRG_UGW_Re_dSigC &
                        - rho(p,occupations(i),m)**2*(1d0-exp(-2d0*s*Dpim*Dpim))/Dpim**2
     end do
   end do
 
 ! Virtual part of the correlation self-energy
 
-  do a=nCVS+1,nBas-nFC
+  do a=nCVS+1,nBas-nO
     do m=1,nS
       Dpam = w - e(virtuals(a)) - Om(m)
-      CVS_UGW_SRG_Re_dSigC = CVS_UGW_SRG_Re_dSigC & 
+      CVS_SRG_UGW_Re_dSigC = CVS_SRG_UGW_Re_dSigC & 
                        - rho(p,virtuals(a),m)**2*(1d0-exp(-2d0*s*Dpam*Dpam))/Dpam**2
     end do
   end do

src/GW/CVS_SRG_UGW_Re_dSigC.f90

@@ -183,9 +183,9 @@ subroutine CVS_UG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,TDA_W,TDA,dBSE
 !------------------------------------------------!
 
   if(doSRG) then
-    call UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,EcGM,SigC,Z)
+    call CVS_UGW_SRG_self_energy_diag(flow,nBas,nC,nO,nV,nR,nSt,nCVS,nFC,occupations_fc,virtuals,eHF,Om,rho,EcGM,SigC,Z)
   else
-    call UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,eHF,Om,rho,EcGM,SigC,Z)
+    call CVS_UGW_self_energy_diag(eta,nBas,nC,nO,nV,nR,nSt,nCVS,nFC,occupations_fc,virtuals,eHF,Om,rho,EcGM,SigC,Z)
   end if
 
 !-----------------------------------!

src/GW/CVS_UG0W0.f90

@@ -34,7 +34,7 @@ subroutine CVS_UGW_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupati
   integer,parameter             :: maxIt = 64
   double precision,parameter    :: thresh = 1d-6
   double precision,external     :: CVS_UGW_Re_SigC,CVS_UGW_Re_dSigC
-  double precision,external     :: CVS_UGW_SRG_Re_SigC,CVS_UGW_SRG_Re_dSigC
+  double precision,external     :: CVS_SRG_UGW_Re_SigC,CVS_SRG_UGW_Re_dSigC
   double precision              :: SigC,dSigC
   double precision              :: f,df
   double precision              :: w
@@ -49,8 +49,7 @@ subroutine CVS_UGW_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupati
   write(*,*)'-----------------------------------------------------'
   write(*,'(A5,1X,A3,1X,A15,1X,A15,1X,A10)') 'Orb.','It.','e_GWlin (eV)','e_GW (eV)','Z'
   write(*,*)'-----------------------------------------------------'
-
-  do p=nC+1,nBas-nR
+  do p=1,nBas
 
     w = eGWlin(p)
     nIt = 0
@@ -62,8 +61,8 @@ subroutine CVS_UGW_QP_graph(doSRG,eta,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupati
 
       if(doSRG) then
 
-        SigC  = CVS_UGW_SRG_Re_SigC(p,w,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
-        dSigC = CVS_UGW_SRG_Re_dSigC(p,w,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
+        SigC  = CVS_SRG_UGW_Re_SigC(p,w,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
+        dSigC = CVS_SRG_UGW_Re_dSigC(p,w,flow,nBas,nC,nO,nV,nR,nS,nCVS,nFC,occupations,virtuals,eOld,Om,rho)
 
       else