clean up code for GT

src/MBPT/G0T0.f90

@@ -142,29 +142,27 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
   iblock =  3
   dERI   = +1d0
   xERI   = +0d0
-  alpha  = +1d0
 
   call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO(:,:,:,:), &
                                   X1s(:,:),Y1s(:,:),rho1s(:,:,:),X2s(:,:),Y2s(:,:),rho2s(:,:,:))
 
-  call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & 
+  call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & 
                                 Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),SigT(:))
 
-  call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & 
+  call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF(:), & 
                                       Omega1s(:),rho1s(:,:,:),Omega2s(:),rho2s(:,:,:),Z(:))
 
   iblock =  4
   dERI   = +1d0
   xERI   = -1d0
-  alpha  = +1d0
 
   call excitation_density_Tmatrix(iblock,dERI,xERI,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO(:,:,:,:), &
                                   X1t(:,:),Y1t(:,:),rho1t(:,:,:),X2t(:,:),Y2t(:,:),rho2t(:,:,:))
 
-  call self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & 
+  call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & 
                                 Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),SigT(:))
 
-  call renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & 
+  call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF(:), & 
                                       Omega1t(:),rho1t(:,:,:),Omega2t(:),rho2t(:,:,:),Z(:))
 
   Z(:) = 1d0/(1d0 - Z(:))

src/MBPT/renormalization_factor_Tmatrix.f90

@@ -1,4 +1,4 @@
-subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
+subroutine renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,Z)
 
 ! Compute renormalization factor of the T-matrix self-energy
 
@@ -7,7 +7,6 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
 
 ! Input variables
 
-  double precision,intent(in)   :: alpha
   double precision,intent(in)   :: eta
   integer,intent(in)            :: nBas,nC,nO,nV,nR
   integer,intent(in)            :: nOO
@@ -33,7 +32,7 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
     do i=nC+1,nO
       do cd=1,nVV
         eps  = e(p) + e(i) - Omega1(cd)
-        Z(p) = Z(p) - (rho1(p,i,cd)/eps)**2
+        Z(p) = Z(p) - rho1(p,i,cd)**2*(eps/(eps**2 + eta**2))**2
       enddo
     enddo
   enddo
@@ -44,7 +43,7 @@ subroutine renormalization_factor_Tmatrix(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,O
     do a=1,nV-nR
       do kl=1,nOO
         eps  = e(p) + e(nO+a) - Omega2(kl)
-        Z(p) = Z(p) - (rho2(p,nO+a,kl)/eps)**2
+        Z(p) = Z(p) - rho2(p,nO+a,kl)**2*(eps/(eps**2 + eta**2))**2
       enddo
     enddo
   enddo

src/MBPT/self_energy_Tmatrix.f90

@@ -1,4 +1,4 @@
-subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1,rho2,SigT)
+subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
 
 ! Compute the correlation part of the T-matrix self-energy
 
@@ -17,9 +17,9 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1
   integer,intent(in)            :: nVV
   double precision,intent(in)   :: e(nBas)
   double precision,intent(in)   :: Omega1(nVV)
-  double precision,intent(in)   :: rho1(nBas,nO,nVV)
+  double precision,intent(in)   :: rho1(nBas,nBas,nVV)
   double precision,intent(in)   :: Omega2(nOO)
-  double precision,intent(in)   :: rho2(nBas,nV,nOO)
+  double precision,intent(in)   :: rho2(nBas,nBas,nOO)
 
 ! Local variables
 
@@ -28,41 +28,33 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,Omega2,rho1
 
 ! Output variables
 
-  double precision,intent(out)  :: SigT(nBas,nBas)
+  double precision,intent(out)  :: SigT(nBas)
 
-! Initialize 
+!----------------------------------------------
-
+! Occupied part of the T-matrix self-energy 
-  SigT = 0d0
+!----------------------------------------------
-
-  ! Occupied part of the T-matrix self-energy 
 
   do p=nC+1,nBas-nR
     do q=nC+1,nBas-nR
       do i=nC+1,nO
-        cd = 0
+        do cd=1,nVV
-        do c=nO+1,nBas-nR
+          eps     = e(p)    + e(i) - Omega1(cd)
-          do d=c+1,nBas-nR
+          SigT(p) = SigT(p) + rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
-            cd = cd + 1
-            eps = e(p) + e(i) - Omega1(cd)
-            SigT(p,q) = SigT(p,q) + 2d0*rho1(p,i,cd)*rho1(q,i,cd)*eps/(eps**2 + eta**2)
-          enddo
         enddo
       enddo
     enddo
   enddo
 
+!----------------------------------------------
   ! Virtual part of the T-matrix self-energy
+!----------------------------------------------
 
   do p=nC+1,nBas-nR
     do q=nC+1,nBas-nR
-      do a=nO+1,nBas-nR
+      do a=1,nV-nR
-        kl = 0
+        do kl=1,nOO
-        do k=nC+1,nO
+          eps     = e(p)    + e(nO+a) - Omega2(kl)
-          do l=k+1,nO
+          SigT(p) = SigT(p) + rho2(p,nO+a,kl)*rho2(q,nO+a,kl)*eps/(eps**2 + eta**2)
-            kl = kl + 1
-            eps = e(p) + e(a) - Omega2(kl)
-            SigT(p,q) = SigT(p,q) + 2d0*rho2(p,a,kl)*rho2(q,a,kl)*eps/(eps**2 + eta**2)
-          enddo
         enddo
       enddo
     enddo

src/MBPT/self_energy_Tmatrix_diag.f90

@@ -1,4 +1,4 @@
-subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
+subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
 
 ! Compute diagonal of the correlation part of the T-matrix self-energy
 
@@ -7,7 +7,6 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
 
 ! Input variables
 
-  double precision,intent(in)   :: alpha
   double precision,intent(in)   :: eta
   integer,intent(in)            :: nBas
   integer,intent(in)            :: nC
@@ -32,27 +31,27 @@ subroutine self_energy_Tmatrix_diag(alpha,eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,
   double precision,intent(out)  :: SigT(nBas)
 
 !----------------------------------------------
-! Singlet part of the T-matrix self-energy
-!----------------------------------------------
-
 ! Occupied part of the T-matrix self-energy 
+!----------------------------------------------
 
   do p=nC+1,nBas-nR
     do i=nC+1,nO
       do cd=1,nVV
         eps     = e(p)    + e(i) - Omega1(cd)
-        SigT(p) = SigT(p) + alpha*rho1(p,i,cd)**2/eps
+        SigT(p) = SigT(p) + rho1(p,i,cd)**2*eps/(eps**2 + eta**2)
       enddo
     enddo
   enddo
 
-  ! Virtual part of the T-matrix self-energy
+!----------------------------------------------
+! Virtual part of the T-matrix self-energy
+!----------------------------------------------
 
   do p=nC+1,nBas-nR
     do a=1,nV-nR
       do kl=1,nOO
         eps     = e(p)    + e(nO+a) - Omega2(kl)
-        SigT(p) = SigT(p) + alpha*rho2(p,nO+a,kl)**2/eps
+        SigT(p) = SigT(p) + rho2(p,nO+a,kl)**2*eps/(eps**2 + eta**2)
       enddo
     enddo
   enddo