CC-B88 kappa in DD and many other things

input/dft

@@ -19,25 +19,25 @@
 # Number of states in ensemble (nEns)
 4
 # occupation numbers
-1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  
 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
-1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
  
-1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
-1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  
 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 
 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
 # Ensemble weights: wEns(1),...,wEns(nEns-1)
-  1.0 0. 0.0 
+  1 0.0 0.0 
 # Ncentered ? 
 F
 # Parameters for CC weight-dependent exchange functional
 4
-0.60601 -0.0631565 -0.0289751 0.00244785
+-0.718713,-0.133321,0.226288,-0.250718
--1.28842 -0.173117 0.0900511 -0.0118975
+-0.525899,0.687216,-0.13866,-0.0226579
 0.0 0.0 0.0 0.0
 # choice of UCC exchange coefficient : 1 for Cx1, 2 for Cx2, 3 for Cx1*Cx2
 1

input/methods

@@ -1,5 +1,5 @@
 # RHF UHF KS MOM 
-   F   F   T  F   
+  F   F   T  F   
 # MP2* MP3 MP2-F12
   F   F   F
 # CCD pCCD DCD CCSD CCSD(T) 
@@ -11,9 +11,9 @@
 # RPA* RPAx* crRPA ppRPA 
   F    F     F      F
 # G0F2* evGF2* qsGF2* G0F3 evGF3
-  F     F       F      F    F
+  F     F      F      F    F
 # G0W0* evGW* qsGW* ufG0W0 ufGW
-  F    F    F       F      F
+  F     F     F     F      F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2

input/options

@@ -1,11 +1,11 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess stability
-      1024   0.00001  T    5      1          1          T         F
+      1024   0.00001  T    2    1          1          F         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
       64     0.00001  T    5
 # spin: TDA singlet triplet spin_conserved spin_flip 
-         F  T       F       T              T 
+         F  T       T       T              T 
 # GF: maxSCF thresh  DIIS n_diis lin eta renorm reg
       256  0.00001   T    5      T   0.0 3      F
 # GW: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 reg

mol/h2.xyz

@@ -1,4 +1,4 @@
 2
- 
+
-H 0. 0. 0.
+H 0.0 0.0 0.0
-H 0. 0. 2.000000
+H 0.0 0.0 0.7

src/CI/CID.f90

@@ -96,7 +96,7 @@ subroutine CID(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERIi
 
   H(ishift+1,jshift+1) = E0
  
-  print*,'00 block done...'
+  print*,'00 block  done...'
 
   ! 0D blocks
 
@@ -193,7 +193,7 @@ subroutine CID(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERIi
     end do
   end do
 
-  print*,'DD block done...'
+  print*,'DD block  done...'
 
   write(*,*)
   write(*,*) 'Diagonalizing CID matrix...'

src/CI/CISD.f90

@@ -86,7 +86,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
   write(*,*) 'nH = ',nH
   write(*,*)
 
-  maxH = min(nH,21)
+  maxH = min(nH,41)
 
   ! Memory allocation
 
@@ -99,7 +99,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
 
   H(ishift+1,jshift+1) = E0
  
-  print*,'00 block done...'
+  print*,'00 block  done...'
 
   ! 0S blocks
 
@@ -172,7 +172,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
     end do
   end do
 
-  print*,'SS block done...'
+  print*,'SS block  done...'
 
   ! SD blocks
 
@@ -285,7 +285,7 @@ subroutine CISD(singlet_manifold,triplet_manifold,nBasin,nCin,nOin,nVin,nRin,ERI
     end do
   end do
 
-  print*,'DD block done...'
+  print*,'DD block  done...'
 
   write(*,*)
   write(*,*) 'Diagonalizing CISD matrix...'

src/GF/evGF2.f90

@@ -70,6 +70,7 @@ subroutine evGF2(BSE,TDA,dBSE,dTDA,evDyn,maxSCF,thresh,max_diis,singlet,triplet,
   error_diis(:,:) = 0d0
   eGF2(:)         = eHF(:)
   eOld(:)         = eHF(:)
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main SCF loop

src/GF/evUGF2.f90

@@ -102,6 +102,7 @@ subroutine evUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
   eGF2(:,:)         = eHF(:,:)
   eOld(:,:)         = eHF(:,:)
   Z(:,:)            = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GF/qsGF2.f90

@@ -94,6 +94,8 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
 
   nBasSq = nBas*nBas
 
+  print*,maxSCF
+
 ! TDA 
 
   if(TDA) then 
@@ -119,7 +121,7 @@ subroutine qsGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,singlet,triplet,
   c(:,:)          = cHF(:,:)
   F_diis(:,:)     = 0d0
   error_diis(:,:) = 0d0
-  rcond           = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GF/qsUGF2.f90

@@ -135,7 +135,7 @@ subroutine qsUGF2(maxSCF,thresh,max_diis,BSE,TDA,dBSE,dTDA,evDyn,spin_conserved,
   c(:,:,:)          = cHF(:,:,:)
   F_diis(:,:,:)     = 0d0
   error_diis(:,:,:) = 0d0
-  rcond             = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GT/Bethe_Salpeter_Tmatrix.f90

@@ -58,7 +58,8 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
   integer                       :: iblock
 
   double precision              :: EcRPA(nspin)
-  double precision,allocatable  :: TA(:,:),TB(:,:)
+  double precision,allocatable  :: TAs(:,:),TBs(:,:)
+  double precision,allocatable  :: TAt(:,:),TBt(:,:)
   double precision,allocatable  :: OmBSE(:,:)
   double precision,allocatable  :: XpY_BSE(:,:,:)
   double precision,allocatable  :: XmY_BSE(:,:,:)
@@ -69,16 +70,12 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
 
 ! Memory allocation
 
-  allocate(TA(nS,nS),TB(nS,nS),OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
+  allocate(TAs(nS,nS),TBs(nS,nS),TAt(nS,nS),TBt(nS,nS), & 
+           OmBSE(nS,nspin),XpY_BSE(nS,nS,nspin),XmY_BSE(nS,nS,nspin))
 
-! Initialize T matrix
+!---------------------------------------!
-
+! Compute T-matrix for alpha-beta block !
-  TA(:,:) = 0d0
+!---------------------------------------!
-  TB(:,:) = 0d0
-
-!----------------------------------------------
-! Compute T-matrix for alpha-beta block
-!----------------------------------------------
 
   ispin  = 1
   iblock = 3
@@ -88,17 +85,17 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
 
 ! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
 
-               call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TA)
+               call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TAs)
-  if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,ERI,Omega1s,rho1s,Omega2s,rho2s,TB)
+  if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,Omega1s,rho1s,Omega2s,rho2s,TBs)
 
-! print*,'aa block of TA'
+! print*,'ab block of TA'
-! call matout(nS,nS,TA)
+! call matout(nS,nS,TAs)
-! print*,'aa block of TB'
+! print*,'ab block of TB'
-! call matout(nS,nS,TB)
+! call matout(nS,nS,TBs)
 
-!----------------------------------------------
+!----------------------------------------!
-! Compute T-matrix for alpha-alpha block
+! Compute T-matrix for alpha-alpha block !
-!----------------------------------------------
+!----------------------------------------!
 
   ispin  = 2
   iblock = 4
@@ -108,17 +105,17 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
 
 ! call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
 
-               call static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TA)
+               call static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TAt)
-  if(.not.TDA) call static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,ERI,Omega1t,rho1t,Omega2t,rho2t,TB)
+  if(.not.TDA) call static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,Omega1t,rho1t,Omega2t,rho2t,TBt)
 
-! print*,'aa+ab block of TA'
+! print*,'aa block of TA'
-! call matout(nS,nS,TA)
+! call matout(nS,nS,TAt)
-! print*,'aa+ab block of TB'
+! print*,'aa block of TB'
-! call matout(nS,nS,TB)
+! call matout(nS,nS,TBt)
 
-!-------------------
+!------------------!
-! Singlet manifold
+! Singlet manifold !
-!-------------------
+!------------------!
 
  if(singlet) then
 
@@ -127,39 +124,37 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
 
     ! Compute BSE singlet excitation energies
 
-    call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
+    call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt+TAs,TBt+TBs, &
                                  EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
 
     call print_excitation('BSE@GT      ',ispin,nS,OmBSE(:,ispin))
     call print_transition_vectors(.true.,nBas,nC,nO,nV,nR,nS,dipole_int, & 
                                   OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
 
-    !-------------------------------------------------
-    ! Compute the dynamical screening at the BSE level
-    !-------------------------------------------------
-
     if(dBSE) then
-
+ 
       ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
-
+ 
       if(evDyn) then
-
+ 
         print*, ' Iterative dynamical correction for BSE@GT NYI'
 !       call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
 !                                                          OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
       else
-
+ 
-        call Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,Omega1s,Omega2s,rho1s,rho2s, &
+        call Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt,          &
-                                                         eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
+                                                         Omega1s,Omega2s,Omega1t,Omega2t,rho1s,rho2s,rho1t,rho2t,eT,eGT,  & 
+                                                         dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin), &
+                                                         TAs,TBs,TAt,TBt)
       end if
-
+ 
     end if
 
   end if
 
-!-------------------
+!------------------!
-! Triplet manifold
+! Triplet manifold !
-!-------------------
+!------------------!
 
  if(triplet) then
 
@@ -168,32 +163,29 @@ subroutine Bethe_Salpeter_Tmatrix(TDA_T,TDA,dBSE,dTDA,evDyn,singlet,triplet,eta,
 
     ! Compute BSE triplet excitation energies
 
-    call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TA,TB, &
+    call linear_response_Tmatrix(ispin,.false.,TDA,eta,nBas,nC,nO,nV,nR,nS,1d0,eGT,ERI,TAt-TAs,TBt-TBs, &
                                  EcBSE(ispin),OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
     call print_excitation('BSE@GT      ',ispin,nS,OmBSE(:,ispin))
     call print_transition_vectors(.false.,nBas,nC,nO,nV,nR,nS,dipole_int, & 
                                   OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
 
-    !-------------------------------------------------
-    ! Compute the dynamical screening at the BSE level
-    !-------------------------------------------------
-
     if(dBSE) then
-
+ 
       ! Compute dynamic correction for BSE via perturbation theory (iterative or renormalized)
-
+ 
       if(evDyn) then
-
+ 
-    
         print*, ' Iterative dynamical correction for BSE@GT NYI'
 !       call Bethe_Salpeter_dynamic_perturbation_iterative(dTDA,eta,nBas,nC,nO,nV,nR,nS,eGW,dipole_int,OmRPA,rho_RPA, &
 !                                                          OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
       else
-
+ 
-        call Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,Omega1t,Omega2t,rho1t,rho2t, &
+        call Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt,          &
-                                                         eT,eGT,dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin))
+                                                         Omega1s,Omega2s,Omega1t,Omega2t,rho1s,rho2s,rho1t,rho2t,eT,eGT,  & 
+                                                         dipole_int,OmBSE(:,ispin),XpY_BSE(:,:,ispin),XmY_BSE(:,:,ispin), &
+                                                         TAs,TBs,TAt,TBt)
       end if
-
+ 
     end if
 
   end if

src/GT/Bethe_Salpeter_Tmatrix_dynamic_perturbation.f90

@@ -1,5 +1,7 @@
-subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,Omega1,Omega2,rho1,rho2, &
+subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(ispin,dTDA,eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,nOOt,nVVt,         &
-                                                       eT,eGT,dipole_int,OmBSE,XpY,XmY)
+                                                       Omega1s,Omega2s,Omega1t,Omega2t,rho1s,rho2s,rho1t,rho2t,eT,eGT, &
+                                                       dipole_int,OmBSE,XpY,XmY,TAs,TBs,TAt,TBt)
+
 ! Compute dynamical effects via perturbation theory for BSE@GT
 
   implicit none
@@ -7,6 +9,7 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
 
 ! Input variables
 
+  integer,intent(in)            :: ispin
   logical,intent(in)            :: dTDA 
   double precision,intent(in)   :: eta
   integer,intent(in)            :: nBas
@@ -16,8 +19,10 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
   integer,intent(in)            :: nR
   integer,intent(in)            :: nS
 
-  integer,intent(in)            :: nOO
+  integer,intent(in)            :: nOOs
-  integer,intent(in)            :: nVV
+  integer,intent(in)            :: nVVs
+  integer,intent(in)            :: nOOt
+  integer,intent(in)            :: nVVt
 
   double precision,intent(in)   :: eT(nBas)
   double precision,intent(in)   :: eGT(nBas)
@@ -26,16 +31,25 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
   double precision,intent(in)   :: XpY(nS,nS)
   double precision,intent(in)   :: XmY(nS,nS)
 
-  double precision,intent(in)   :: Omega1(nVV)
+  double precision,intent(in)   :: Omega1s(nVVs)
-  double precision,intent(in)   :: Omega2(nOO)
+  double precision,intent(in)   :: Omega2s(nOOs)
-  double precision,intent(in)   :: rho1(nBas,nBas,nVV)
+  double precision,intent(in)   :: rho1s(nBas,nBas,nVVs)
-  double precision,intent(in)   :: rho2(nBas,nBas,nOO)
+  double precision,intent(in)   :: rho2s(nBas,nBas,nOOs)
+  double precision,intent(in)   :: Omega1t(nVVt)
+  double precision,intent(in)   :: Omega2t(nOOt)
+  double precision,intent(in)   :: rho1t(nBas,nBas,nVVt)
+  double precision,intent(in)   :: rho2t(nBas,nBas,nOOt)
+
+  double precision,intent(in)   :: TAs(nS,nS)
+  double precision,intent(in)   :: TBs(nS,nS)
+  double precision,intent(in)   :: TAt(nS,nS)
+  double precision,intent(in)   :: TBt(nS,nS)
 
 ! Local variables
 
   integer                       :: ia
 
-  integer,parameter             :: maxS = 10
+  integer                       :: maxS = 10
   double precision              :: gapGT
 
   double precision,allocatable  :: OmDyn(:)
@@ -43,30 +57,63 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
   double precision,allocatable  :: X(:)
   double precision,allocatable  :: Y(:)
 
-  double precision,allocatable  ::  Ap_dyn(:,:)
+  double precision,allocatable  :: dTAs(:,:)
-  double precision,allocatable  :: ZAp_dyn(:,:)
+  double precision,allocatable  :: ZAs(:,:)
 
-  double precision,allocatable  ::  Bp_dyn(:,:)
+  double precision,allocatable  :: dTAt(:,:)
-  double precision,allocatable  :: ZBp_dyn(:,:)
+  double precision,allocatable  :: ZAt(:,:)
-
-  double precision,allocatable  ::  Am_dyn(:,:)
-  double precision,allocatable  :: ZAm_dyn(:,:)
-
-  double precision,allocatable  ::  Bm_dyn(:,:)
-  double precision,allocatable  :: ZBm_dyn(:,:)
 
 ! Memory allocation
 
-  allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
+  maxS = min(nS,maxS)
-
+  allocate(OmDyn(maxS),ZDyn(maxS),X(nS),Y(nS),dTAs(nS,nS),ZAs(nS,nS),dTAt(nS,nS),ZAt(nS,nS))
-  if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
 
   if(dTDA) then 
     write(*,*)
     write(*,*) '*** dynamical TDA activated ***'
     write(*,*)
+  else
+    print*, ' Beyond-TDA dynamical correction for BSE@GT NYI'
+    return
   end if
 
+  OmDyn(:) = 0d0
+  ZDyn(:)  = 0d0
+
+  do ia=1,maxS
+
+    ! Compute dynamical T-matrix for alpha-beta block  
+
+    call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOs,nVVs,1d0,eGT,Omega1s,Omega2s,rho1s,rho2s,OmBSE(ia),dTAs,ZAs)
+ 
+    ! Compute dynamical T-matrix for alpha-beta block  
+
+    call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOOt,nVVt,1d0,eGT,Omega1t,Omega2t,rho1t,rho2t,OmBSE(ia),dTAt,ZAt)
+ 
+    X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
+    Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
+
+    ! First-order correction 
+    
+    if(ispin == 1) then 
+      ZDyn(ia)  = - dot_product(X,matmul(ZAt+ZAs,X)) 
+      OmDyn(ia) = - dot_product(X,matmul(dTAt+dTAs,X)) + dot_product(X,matmul(TAt+TAs,X)) 
+    end if
+
+    if(ispin == 2) then 
+      ZDyn(ia)  = - dot_product(X,matmul(ZAt-ZAs,X)) 
+      OmDyn(ia) = - dot_product(X,matmul(dTAt-dTAs,X)) + dot_product(X,matmul(TAt-TAs,X)) 
+    end if
+    
+    ZDyn(ia)  = 1d0/(1d0 - ZDyn(ia))
+    OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
+
+  end do
+
+!--------------!
+! Dump results !
+!--------------!
+
   gapGT = eGT(nO+1) - eGT(nO) 
 
   write(*,*) '---------------------------------------------------------------------------------------------------'
@@ -77,54 +124,11 @@ subroutine Bethe_Salpeter_Tmatrix_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR
   write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
   write(*,*) '---------------------------------------------------------------------------------------------------'
 
-  do ia=1,min(nS,maxS)
+  do ia=1,maxS
-
-    X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
-    Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))
-
-    ! First-order correction 
-
-    if(dTDA) then 
-
-      ! Resonant part of the BSE correction for dynamical TDA
-
-      call dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia),Ap_dyn,Zap_dyn)
-
-      ZDyn(ia)  = dot_product(X,matmul(ZAp_dyn,X))
-      OmDyn(ia) = dot_product(X,matmul( Ap_dyn,X))
-
-    else
-
-      print*, ' Beyond-TDA dynamical correction for BSE@GT NYI'
-      ! Resonant and anti-resonant part of the BSE correction
-
-!     call dynamic_Tmatrix_TAB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia), &
-!                              Ap_dyn,Am_dyn,Bp_dyn,Bm_dyn)
-
-      ! Renormalization factor of the resonant and anti-resonant parts
-
-!     call dynamic_Tmatrix_ZAB(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,1d0,eGT,Omega1,Omega2,rho1,rho2,OmBSE(ia), &
-!                              ZAp_dyn,ZAm_dyn,ZBp_dyn,ZBm_dyn)
-
-      ZDyn(ia)  = dot_product(X,matmul(ZAp_dyn,X)) &
-                - dot_product(Y,matmul(ZAm_dyn,Y)) &
-                + dot_product(X,matmul(ZBp_dyn,Y)) & 
-                - dot_product(Y,matmul(ZBm_dyn,X))  
-
-      OmDyn(ia) = dot_product(X,matmul(Ap_dyn,X)) &
-                - dot_product(Y,matmul(Am_dyn,Y)) &
-                + dot_product(X,matmul(Bp_dyn,Y)) & 
-                - dot_product(Y,matmul(Bm_dyn,X))  
-
-    end if
-
-    ZDyn(ia)  = 1d0/(1d0 - ZDyn(ia))
-    OmDyn(ia) = ZDyn(ia)*OmDyn(ia)
-
     write(*,'(2X,I5,5X,F15.6,5X,F15.6,5X,F15.6,5X,F15.6)') & 
       ia,OmBSE(ia)*HaToeV,(OmBSE(ia)+OmDyn(ia))*HaToeV,OmDyn(ia)*HaToeV,ZDyn(ia)
-
   end do
+
   write(*,*) '---------------------------------------------------------------------------------------------------'
   write(*,*) 
 

src/GT/G0T0.f90

@@ -48,6 +48,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
   double precision              :: EcRPA(nspin)
   double precision              :: EcBSE(nspin)
   double precision              :: EcAC(nspin)
+  double precision              :: EcGM
   double precision,allocatable  :: Omega1s(:),Omega1t(:)
   double precision,allocatable  :: X1s(:,:),X1t(:,:)
   double precision,allocatable  :: Y1s(:,:),Y1t(:,:)
@@ -60,11 +61,6 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
   double precision,allocatable  :: SigT(:)
   double precision,allocatable  :: Z(:)
 
-  double precision,allocatable  :: Omega(:,:)
-  double precision,allocatable  :: XpY(:,:,:)
-  double precision,allocatable  :: XmY(:,:,:)
-  double precision,allocatable  :: rho(:,:,:,:)
-
 ! Output variables
 
   double precision,intent(out)  :: eG0T0(nBas)
@@ -81,6 +77,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
 
   nOOs = nO*nO
   nVVs = nV*nV
+! nOOs = nO*(nO + 1)/2
+! nVVs = nV*(nV + 1)/2
 
   nOOt = nO*(nO - 1)/2
   nVVt = nV*(nV - 1)/2
@@ -101,6 +99,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
 
   ispin  = 1
   iblock = 3
+! iblock = 1
 
 ! Compute linear response
 
@@ -109,8 +108,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
 
 ! EcRPA(ispin) = 1d0*EcRPA(ispin)
 
-! call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
+  call print_excitation('pp-RPA (N+2)',iblock,nVVs,Omega1s(:))
-! call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
+  call print_excitation('pp-RPA (N-2)',iblock,nOOs,Omega2s(:))
 
 !----------------------------------------------
 ! alpha-alpha block
@@ -127,35 +126,52 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
 ! EcRPA(ispin) = 2d0*EcRPA(ispin)
 ! EcRPA(ispin) = 3d0*EcRPA(ispin)
 
-! call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
+  call print_excitation('pp-RPA (N+2)',iblock,nVVt,Omega1t(:))
-! call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
+  call print_excitation('pp-RPA (N-2)',iblock,nOOt,Omega2t(:))
 
 !----------------------------------------------
 ! Compute T-matrix version of the self-energy 
 !----------------------------------------------
 
+  EcGM    = 0d0
   SigT(:) = 0d0
   Z(:)    = 0d0
 
-  iblock =  3
+  iblock = 3
+! iblock = 1
 
   call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO,X1s,Y1s,rho1s,X2s,Y2s,rho2s)
 
-  call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,SigT)
+  if(regularize) then
 
-  call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
+    call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
+    call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
 
-  iblock =  4
+  else
+
+    call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
+    call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eHF,Omega1s,rho1s,Omega2s,rho2s,Z)
+
+  end if
+
+  iblock = 4
 
   call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO,X1t,Y1t,rho1t,X2t,Y2t,rho2t)
 
-  call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,SigT)
+  if(regularize) then
 
-  call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z)
+    call regularized_self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
+    call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z)
+
+  else
+
+    call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
+    call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eHF,Omega1t,rho1t,Omega2t,rho2t,Z)
+
+  end if
 
   Z(:) = 1d0/(1d0 - Z(:))
 
-
 !----------------------------------------------
 ! Compute the exchange part of the self-energy
 !----------------------------------------------
@@ -184,6 +200,8 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
 
   ispin  = 1
   iblock = 3
+! iblock = 1
+
   call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eG0T0,ERI_MO,  & 
                           Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
   ispin  = 2
@@ -194,7 +212,7 @@ subroutine G0T0(doACFDT,exchange_kernel,doXBS,BSE,TDA_T,TDA,dBSE,dTDA,evDyn,sing
   EcRPA(1) = EcRPA(1) - EcRPA(2)
   EcRPA(2) = 3d0*EcRPA(2)
 
-  call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcRPA)
+  call print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eG0T0,EcGM,EcRPA)
 
 ! Perform BSE calculation
 

src/GT/dynamic_Tmatrix_A.f90

@@ -1,4 +1,4 @@
-subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,A_dyn,ZA_dyn)
+subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TA,ZA)
 
 ! Compute the dynamic part of the Bethe-Salpeter equation matrices for GT
 
@@ -36,13 +36,13 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
 
 ! Output variables
 
-  double precision,intent(out)  ::  A_dyn(nS,nS)
+  double precision,intent(out)  :: TA(nS,nS)
-  double precision,intent(out)  :: ZA_dyn(nS,nS)
+  double precision,intent(out)  :: ZA(nS,nS)
 
 ! Initialization
 
-   A_dyn(:,:) = 0d0
+  TA(:,:) = 0d0
-  ZA_dyn(:,:) = 0d0
+  ZA(:,:) = 0d0
 
 ! Build dynamic A matrix
 
@@ -58,44 +58,30 @@ subroutine dynamic_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,O
           chi = 0d0
 
           do cd=1,nVV
-            eps = - Omega1(cd) 
+            eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
-            chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*eps/(eps**2 + eta**2)
+            chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2) 
           end do
 
           do kl=1,nOO
-            eps = + Omega2(kl)
+            eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
-            chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*eps/(eps**2 + eta**2)
+            chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
           end do
 
-          A_dyn(ia,jb) = A_dyn(ia,jb) - lambda*chi
+          TA(ia,jb) = TA(ia,jb) - lambda*chi
 
           chi = 0d0
 
           do cd=1,nVV
             eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
-            chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*eps/(eps**2 + eta**2) 
+            chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
           end do
 
           do kl=1,nOO
             eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
-            chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*eps/(eps**2 + eta**2)
+            chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
           end do
 
-          A_dyn(ia,jb) = A_dyn(ia,jb) + 1d0*lambda*chi
+          ZA(ia,jb) = ZA(ia,jb) + lambda*chi
-
-          chi = 0d0
-
-          do cd=1,nVV
-            eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(j))
-            chi = chi + rho1(i,b,cd)*rho1(j,a,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
-          end do
-
-          do kl=1,nOO
-            eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(b))
-            chi = chi + rho2(i,b,kl)*rho2(j,a,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
-          end do
-
-          ZA_dyn(ia,jb) = ZA_dyn(ia,jb) - 1d0*lambda*chi
 
         end do
       end do

src/GT/dynamic_Tmatrix_B.f90

@@ -0,0 +1,91 @@
+subroutine dynamic_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,eGT,Omega1,Omega2,rho1,rho2,OmBSE,TB,ZB)
+
+! Compute the off-diagonal dynamic part of the Bethe-Salpeter equation matrices for GT
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  double precision,intent(in)   :: eta
+  integer,intent(in)            :: nBas
+  integer,intent(in)            :: nC
+  integer,intent(in)            :: nO
+  integer,intent(in)            :: nV
+  integer,intent(in)            :: nR
+  integer,intent(in)            :: nS
+
+  integer,intent(in)            :: nOO
+  integer,intent(in)            :: nVV
+
+  double precision,intent(in)   :: lambda
+  double precision,intent(in)   :: eGT(nBas)
+  double precision,intent(in)   :: OmBSE
+  
+
+  double precision,intent(in)   :: Omega1(nVV)
+  double precision,intent(in)   :: Omega2(nOO)
+  double precision,intent(in)   :: rho1(nBas,nBas,nVV)
+  double precision,intent(in)   :: rho2(nBas,nBas,nOO)
+
+! Local variables
+
+  double precision              :: chi
+  double precision              :: eps
+  integer                       :: i,j,a,b,ia,jb,cd,kl
+
+! Output variables
+
+  double precision,intent(out)  :: TB(nS,nS)
+  double precision,intent(out)  :: ZB(nS,nS)
+
+! Initialization
+
+  TB(:,:) = 0d0
+  ZB(:,:) = 0d0
+
+! Build dynamic A matrix
+
+  ia = 0
+  do i=nC+1,nO
+    do a=nO+1,nBas-nR
+      ia = ia + 1
+      jb = 0
+      do j=nC+1,nO
+        do b=nO+1,nBas-nR
+          jb = jb + 1
+ 
+          chi = 0d0
+
+          do cd=1,nVV
+            eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(b))
+            chi = chi + rho1(i,j,cd)*rho1(b,a,cd)*eps/(eps**2 + eta**2) 
+          end do
+
+          do kl=1,nOO
+            eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(j))
+            chi = chi + rho2(i,j,kl)*rho2(b,a,kl)*eps/(eps**2 + eta**2)
+          end do
+
+          TB(ia,jb) = TB(ia,jb) + lambda*chi
+
+          chi = 0d0
+
+          do cd=1,nVV
+            eps = + OmBSE - Omega1(cd) + (eGT(i) + eGT(b))
+            chi = chi + rho1(i,j,cd)*rho1(b,a,cd)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
+          end do
+
+          do kl=1,nOO
+            eps = + OmBSE + Omega2(kl) - (eGT(a) + eGT(j))
+            chi = chi + rho2(i,a,kl)*rho2(b,a,kl)*(eps**2 - eta**2)/(eps**2 + eta**2)**2
+          end do
+
+          ZB(ia,jb) = ZB(ia,jb) - lambda*chi
+
+        end do
+      end do
+    end do
+  end do
+
+end subroutine dynamic_Tmatrix_B

src/GT/evGT.f90

@@ -46,7 +46,6 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
 
 ! Local variables
 
-  logical                       :: linear_mixing
   integer                       :: nSCF
   integer                       :: n_diis
   double precision              :: rcond
@@ -55,6 +54,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
   integer                       :: iblock
   integer                       :: nOOs,nOOt
   integer                       :: nVVs,nVVt
+  double precision              :: EcGM
   double precision              :: EcRPA(nspin)
   double precision              :: EcBSE(nspin)
   double precision              :: EcAC(nspin)
@@ -117,6 +117,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
   eGT(:)          = eG0T0(:)
   eOld(:)         = eGT(:)
   Z(:)            = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop
@@ -148,10 +149,14 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
     call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO,  & 
                           Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
 
+    EcRPA(1) = EcRPA(1) - EcRPA(2)
+    EcRPA(2) = 3d0*EcRPA(2)
+
   !----------------------------------------------
   ! Compute T-matrix version of the self-energy 
   !----------------------------------------------
 
+    EcGM    = 0d0
     SigT(:) = 0d0
     Z(:)    = 0d0
  
@@ -161,7 +166,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
                                     X1s,Y1s,rho1s,X2s,Y2s,rho2s)
  
     call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & 
-                                  Omega1s,rho1s,Omega2s,rho2s,SigT)
+                                  Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
  
     call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, & 
                                         Omega1s,rho1s,Omega2s,rho2s,Z)
@@ -172,7 +177,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
                                     X1t,Y1t,rho1t,X2t,Y2t,rho2t)
  
     call self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & 
-                                  Omega1t,rho1t,Omega2t,rho2t,SigT)
+                                  Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
  
     call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, & 
                                         Omega1t,rho1t,Omega2t,rho2t,Z)
@@ -195,7 +200,7 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
   ! Dump results
   !----------------------------------------------
 
-    call print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
+    call print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
 
     ! DIIS extrapolation
 
@@ -219,29 +224,6 @@ subroutine evGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS, &
 ! End main loop
 !------------------------------------------------------------------------
 
-! Compute the ppRPA correlation energy
-
-  ispin  = 1
-  iblock = 3
-  call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO,  &
-                          Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
-  ispin  = 2
-  iblock = 4
-  call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO,  &
-                          Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
-  EcRPA(1) = EcRPA(1) - EcRPA(2)
-  EcRPA(2) = 3d0*EcRPA(2)
-
-  write(*,*)
-  write(*,*)'-------------------------------------------------------------------------------'
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy (singlet) =',EcRPA(1)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy (triplet) =',EcRPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT correlation energy           =',EcRPA(1) + EcRPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@evGT total energy                 =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
-  write(*,*)'-------------------------------------------------------------------------------'
-  write(*,*)
-
-
 ! Perform BSE calculation
 
   if(BSE) then

src/GT/excitation_density_Tmatrix.f90

@@ -22,8 +22,8 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
 
 ! Local variables
 
-  integer                       :: k,l
+  integer                       :: i,j,k,l
-  integer                       :: c,d
+  integer                       :: a,b,c,d
   integer                       :: p,q
   integer                       :: ab,cd,ij,kl
   double precision,external     :: Kronecker_delta
@@ -47,45 +47,71 @@ subroutine excitation_density_Tmatrix(ispin,nBas,nC,nO,nV,nR,nOO,nVV,ERI,X1,Y1,r
     do p=nC+1,nBas-nR
       do q=nC+1,nBas-nR
 
-        do ab=1,nVV
+!       do ab=1,nVV
+        ab = 0
+        do a=nO+1,nBas-nR
+          do b=a,nBas-nR
+            ab = ab + 1
  
           cd = 0
           do c=nO+1,nBas-nR
+!           do d=nO+1,c
             do d=c,nBas-nR
               cd = cd + 1
-              rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,c,d)*X1(cd,ab) 
+              rho1(p,q,ab) = rho1(p,q,ab) & 
+              + (1d0*ERI(p,q,c,d) + 0d0*ERI(p,q,d,c))*X1(cd,ab)
+!                          + ERI(p,q,c,d)*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(c,d)))
+!                          + (ERI(p,q,c,d) + ERI(p,q,d,c))*X1(cd,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(c,d)))
             end do
           end do
  
           kl = 0
           do k=nC+1,nO
+!           do l=nC+1,k
             do l=k,nO
               kl = kl + 1
-              rho1(p,q,ab) = rho1(p,q,ab) + ERI(p,q,k,l)*Y1(kl,ab) 
+              rho1(p,q,ab) = rho1(p,q,ab) & 
+              + (1d0*ERI(p,q,k,l) + 0d0*ERI(p,q,l,k))*Y1(kl,ab)
+!                          + ERI(p,q,k,l)*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(k,l)))
+!                          + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y1(kl,ab)/sqrt((1d0 + Kronecker_delta(a,b))*(1d0 + Kronecker_delta(k,l)))
             end do
           end do
  
         end do
+        end do
  
-        do ij=1,nOO
+!       do ij=1,nOO
+        ij = 0
+        do i=nC+1,nO
+          do j=i,nO
+            ij = ij + 1
  
           cd = 0
           do c=nO+1,nBas-nR
+!           do d=nO+1,c
             do d=c,nBas-nR
               cd = cd + 1
-              rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,c,d)*X2(cd,ij)
+              rho2(p,q,ij) = rho2(p,q,ij) &
+              + (1d0*ERI(p,q,c,d) + 0d0*ERI(p,q,d,c))*X2(cd,ij)
+!                          + ERI(p,q,c,d)*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(c,d)))
+!                          + (ERI(p,q,c,d) + ERI(p,q,d,c))*X2(cd,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(c,d)))
             end do
           end do
  
           kl = 0
           do k=nC+1,nO
+!           do l=nC+1,k
             do l=k,nO
               kl = kl + 1
-              rho2(p,q,ij) = rho2(p,q,ij) + ERI(p,q,k,l)*Y2(kl,ij) 
+              rho2(p,q,ij) = rho2(p,q,ij) &
+              + (1d0*ERI(p,q,k,l) + 0d0*ERI(p,q,l,k))*Y2(kl,ij)
+!                          + ERI(p,q,k,l)*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(k,l)))
+!                          + (ERI(p,q,k,l) + ERI(p,q,l,k))*Y2(kl,ij)/sqrt((1d0 + Kronecker_delta(i,j))*(1d0 + Kronecker_delta(k,l)))
             end do
           end do
  
         end do
+        end do
 
       end do
     end do

src/GT/print_G0T0.f90

@@ -1,13 +1,15 @@
-subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcRPA)
+subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
 
 ! Print one-electron energies and other stuff for G0T0
 
   implicit none
   include 'parameters.h'
 
-  integer,intent(in)                 :: nBas,nO
+  integer,intent(in)                 :: nBas
+  integer,intent(in)                 :: nO
   double precision,intent(in)        :: ENuc
   double precision,intent(in)        :: ERHF
+  double precision,intent(in)        :: EcGM
   double precision,intent(in)        :: EcRPA(nspin)
   double precision,intent(in)        :: eHF(nBas)
   double precision,intent(in)        :: SigT(nBas)
@@ -50,10 +52,12 @@ subroutine print_G0T0(nBas,nO,eHF,ENuc,ERHF,SigT,Z,eGT,EcRPA)
   write(*,'(2X,A50,F15.6,A3)') 'G0T0 LUMO      energy (eV)            =',eGT(LUMO)*HaToeV,' eV'
   write(*,'(2X,A50,F15.6,A3)') 'G0T0 HOMO-LUMO gap    (eV)            =',Gap*HaToeV,' eV'
   write(*,*)'-------------------------------------------------------------------------------'
-  write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
-  write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
-  write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 correlation energy           =',EcRPA(1) + EcRPA(2),' au'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy           =',EcRPA(1) + EcRPA(2),' au'
-  write(*,'(2X,A50,F20.10,A3)') 'Tr@RPA@G0T0 total energy                 =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 total energy                 =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
+  write(*,'(2X,A50,F20.10,A3)') '       GM@G0T0 correlation energy           =',EcGM,' au'
+  write(*,'(2X,A50,F20.10,A3)') '       GM@G0T0 total energy                 =',ENuc + ERHF + EcGM,' au'
   write(*,*)'-------------------------------------------------------------------------------'
   write(*,*)
 

src/GT/print_evGT.f90

@@ -1,4 +1,4 @@
-subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
+subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,ENuc,ERHF,SigT,Z,eGT,EcGM,EcRPA)
 
 ! Print one-electron energies and other stuff for evGT
 
@@ -10,6 +10,10 @@ subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
   integer,intent(in)                 :: nSCF
   double precision,intent(in)        :: Conv
   double precision,intent(in)        :: eHF(nBas)
+  double precision,intent(in)        :: ENuc
+  double precision,intent(in)        :: ERHF
+  double precision,intent(in)        :: EcGM
+  double precision,intent(in)        :: EcRPA(nspin)
   double precision,intent(in)        :: SigT(nBas)
   double precision,intent(in)        :: Z(nBas)
   double precision,intent(in)        :: eGT(nBas)
@@ -49,6 +53,13 @@ subroutine print_evGT(nBas,nO,nSCF,Conv,eHF,SigT,Z,eGT)
   write(*,'(2X,A30,F15.6)') 'evGT LUMO      energy (eV):',eGT(LUMO)*HaToeV
   write(*,'(2X,A30,F15.6)') 'evGT HOMO-LUMO gap    (eV):',Gap*HaToeV
   write(*,*)'-------------------------------------------------------------------------------'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (singlet) =',EcRPA(1),' au'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy (triplet) =',EcRPA(2),' au'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 correlation energy           =',EcRPA(1) + EcRPA(2),' au'
+  write(*,'(2X,A50,F20.10,A3)') ' Tr@ppRPA@G0T0 total energy                 =',ENuc + ERHF + EcRPA(1) + EcRPA(2),' au'
+  write(*,'(2X,A50,F20.10,A3)') '       GM@G0T0 correlation energy           =',EcGM,' au'
+  write(*,'(2X,A50,F20.10,A3)') '       GM@G0T0 total energy                 =',ENuc + ERHF + EcGM,' au'
+  write(*,*)'-------------------------------------------------------------------------------'
   write(*,*)
 
 end subroutine print_evGT

src/GT/print_qsGT.f90

@@ -48,9 +48,9 @@ subroutine print_qsGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex
 
   write(*,*)'-------------------------------------------------------------------------------'
   if(nSCF < 10) then
-    write(*,'(1X,A21,I1,A1,I1,A12)')'  Self-consistent qsG',nSCF,'W',nSCF,' calculation'
+    write(*,'(1X,A21,I1,A1,I1,A12)')'  Self-consistent qsG',nSCF,'T',nSCF,' calculation'
   else
-    write(*,'(1X,A21,I2,A1,I2,A12)')'  Self-consistent qsG',nSCF,'W',nSCF,' calculation'
+    write(*,'(1X,A21,I2,A1,I2,A12)')'  Self-consistent qsG',nSCF,'T',nSCF,' calculation'
   endif
   write(*,*)'-------------------------------------------------------------------------------'
   write(*,'(1X,A1,1X,A3,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X,A15,1X,A1,1X)') &
@@ -70,10 +70,10 @@ subroutine print_qsGT(nBas,nO,nSCF,Conv,thresh,eHF,eGT,c,SigC,Z,ENuc,ET,EV,EJ,Ex
   write(*,'(2X,A30,F15.6,A3)') 'qsGT LUMO      energy:',eGT(LUMO)*HaToeV,' eV'
   write(*,'(2X,A30,F15.6,A3)') 'qsGT HOMO-LUMO gap   :',Gap*HaToeV,' eV'
   write(*,*)'-------------------------------------------'
-  write(*,'(2X,A30,F15.6,A3)') '    qsGT total       energy:',ENuc + EqsGT,' au'
+  write(*,'(2X,A30,F15.6,A3)') '      qsGT total       energy:',ENuc + EqsGT,' au'
-  write(*,'(2X,A30,F15.6,A3)') '    qsGT exchange    energy:',Ex,' au'
+  write(*,'(2X,A30,F15.6,A3)') '      qsGT exchange    energy:',Ex,' au'
-  write(*,'(2X,A30,F15.6,A3)') ' GM@qsGT correlation energy:',EcGM,' au'
+  write(*,'(2X,A30,F15.6,A3)') '   GM@qsGT correlation energy:',EcGM,' au'
-  write(*,'(2X,A30,F15.6,A3)') 'RPA@qsGT correlation energy:',sum(EcRPA(:)),' au'
+  write(*,'(2X,A30,F15.6,A3)') 'ppRPA@qsGT correlation energy:',sum(EcRPA(:)),' au'
   write(*,*)'-------------------------------------------'
   write(*,*)
 

src/GT/qsGT.f90

@@ -70,7 +70,6 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
   integer                       :: nOOs,nOOt
   integer                       :: nVVs,nVVt
 
-  logical                       :: print_W = .false.
   double precision,allocatable  :: error_diis(:,:)
   double precision,allocatable  :: F_diis(:,:)
   double precision,allocatable  :: c(:,:)
@@ -160,7 +159,7 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
   c(:,:)          = cHF(:,:)
   F_diis(:,:)     = 0d0
   error_diis(:,:) = 0d0
-  rcond           = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop
@@ -198,8 +197,12 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
     call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO,  &
                           Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
 
+    EcRPA(1) = EcRPA(1) - EcRPA(2)
+    EcRPA(2) = 3d0*EcRPA(2)
+
     ! Compute correlation part of the self-energy 
 
+    EcGM      = 0d0
     SigT(:,:) = 0d0
     Z(:)      = 0d0
 
@@ -208,22 +211,47 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
     call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOs,nVVs,ERI_MO, &
                                     X1s,Y1s,rho1s,X2s,Y2s,rho2s)
 
-    call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
+   if(regularize) then
-                             Omega1s,rho1s,Omega2s,rho2s,SigT)
 
-    call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
+      call regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
-                                        Omega1s,rho1s,Omega2s,rho2s,Z)
+                                           Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
+     
+      call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
+                                                      Omega1s,rho1s,Omega2s,rho2s,Z)
+
+    else
+
+      call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
+                               Omega1s,rho1s,Omega2s,rho2s,EcGM,SigT)
+      
+      call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,eGT, &
+                                          Omega1s,rho1s,Omega2s,rho2s,Z)
+
+    end if
 
     iblock =  4
 
     call excitation_density_Tmatrix(iblock,nBas,nC,nO,nV,nR,nOOt,nVVt,ERI_MO, &
                                     X1t,Y1t,rho1t,X2t,Y2t,rho2t)
 
-    call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
+    if(regularize) then
-                             Omega1t,rho1t,Omega2t,rho2t,SigT)
 
-    call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
+      call self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
-                                        Omega1t,rho1t,Omega2t,rho2t,Z)
+                               Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
+     
+      call renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
+                                          Omega1t,rho1t,Omega2t,rho2t,Z)
+
+     else
+
+
+      call regularized_self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
+                                           Omega1t,rho1t,Omega2t,rho2t,EcGM,SigT)
+     
+      call regularized_renormalization_factor_Tmatrix(eta,nBas,nC,nO,nV,nR,nOOt,nVVt,eGT, &
+                                                      Omega1t,rho1t,Omega2t,rho2t,Z)
+
+    end if
 
     Z(:) = 1d0/(1d0 - Z(:))
 
@@ -302,28 +330,6 @@ subroutine qsGT(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,BSE,TDA_T,T
 ! End main loop
 !------------------------------------------------------------------------
 
-! Compute the ppRPA correlation energy
-
-  ispin  = 1
-  iblock = 3
-  call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOs,nVVs,1d0,eGT,ERI_MO,  &
-                          Omega1s,X1s,Y1s,Omega2s,X2s,Y2s,EcRPA(ispin))
-  ispin  = 2
-  iblock = 4
-  call linear_response_pp(iblock,TDA_T,nBas,nC,nO,nV,nR,nOOt,nVVt,1d0,eGT,ERI_MO,  &
-                          Omega1t,X1t,Y1t,Omega2t,X2t,Y2t,EcRPA(ispin))
-  EcRPA(1) = EcRPA(1) - EcRPA(2)
-  EcRPA(2) = 3d0*EcRPA(2)
-
-  write(*,*)
-  write(*,*)'-------------------------------------------------------------------------------'
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT correlation energy (singlet) =',EcRPA(1)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT correlation energy (triplet) =',EcRPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT correlation energy           =',EcRPA(1) + EcRPA(2)
-  write(*,'(2X,A50,F20.10)') 'Tr@ppRPA@qsGT total energy                 =',ENuc + ERHF + EcRPA(1) + EcRPA(2)
-  write(*,*)'-------------------------------------------------------------------------------'
-  write(*,*)
-
 ! Did it actually converge?
 
   if(nSCF == maxSCF+1) then

src/GT/self_energy_Tmatrix.f90

@@ -1,4 +1,4 @@
-subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,SigT)
+subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2,rho2,EcGM,SigT)
 
 ! Compute the correlation part of the T-matrix self-energy
 
@@ -23,12 +23,13 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
 
 ! Local variables
 
-  integer                       :: i,a,p,q,cd,kl
+  integer                       :: i,j,a,b,p,q,cd,kl
   double precision              :: eps
 
 ! Output variables
 
-  double precision,intent(inout)  :: SigT(nBas,nBas)
+  double precision,intent(inout):: EcGM
+  double precision,intent(inout):: SigT(nBas,nBas)
 
 !----------------------------------------------
 ! Occupied part of the T-matrix self-energy 
@@ -46,7 +47,7 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
   enddo
 
 !----------------------------------------------
-  ! Virtual part of the T-matrix self-energy
+! Virtual part of the T-matrix self-energy
 !----------------------------------------------
 
   do p=nC+1,nBas-nR
@@ -60,4 +61,26 @@ subroutine self_energy_Tmatrix(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,Omega2
     enddo
   enddo
 
+!----------------------------------------------
+! Galitskii-Migdal correlation energy
+!----------------------------------------------
+
+  do i=nC+1,nO
+    do j=nC+1,nO
+      do cd=1,nVV
+        eps = e(i) + e(j) - Omega1(cd)
+        EcGM = EcGM + rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
+      enddo
+    enddo
+  enddo
+
+  do a=nO+1,nBas-nR
+    do b=nO+1,nBas-nR
+      do kl=1,nOO
+        eps = e(a) + e(b) - Omega2(kl)
+        EcGM = EcGM - rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
+      enddo
+    enddo
+  enddo
+
 end subroutine self_energy_Tmatrix

src/GT/self_energy_Tmatrix_diag.f90

@@ -1,4 +1,4 @@
-subroutine self_energy_Tmatrix_diag(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,EcGM,SigT)
 
 ! Compute diagonal of the correlation part of the T-matrix self-energy
 
@@ -23,11 +23,12 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
 
 ! Local variables
 
-  integer                       :: i,a,p,cd,kl
+  integer                       :: i,j,a,b,p,cd,kl
   double precision              :: eps
 
 ! Output variables
 
+  double precision,intent(inout)  :: EcGM
   double precision,intent(inout)  :: SigT(nBas)
 
 !----------------------------------------------
@@ -56,4 +57,26 @@ subroutine self_energy_Tmatrix_diag(eta,nBas,nC,nO,nV,nR,nOO,nVV,e,Omega1,rho1,O
     enddo
   enddo
 
+!----------------------------------------------
+! Galitskii-Migdal correlation energy
+!----------------------------------------------
+
+  do i=nC+1,nO
+    do j=nC+1,nO
+      do cd=1,nVV
+        eps = e(i) + e(j) - Omega1(cd)
+        EcGM = EcGM + rho1(i,j,cd)*rho1(i,j,cd)*eps/(eps**2 + eta**2)
+      enddo
+    enddo
+  enddo
+
+  do a=nO+1,nBas-nR
+    do b=nO+1,nBas-nR
+      do kl=1,nOO
+        eps = e(a) + e(b) - Omega2(kl)
+        EcGM = EcGM - rho2(a,b,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
+      enddo
+    enddo
+  enddo
+
 end subroutine self_energy_Tmatrix_diag

src/GT/static_Tmatrix_A.f90

@@ -1,4 +1,4 @@
-subroutine static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TA)
+subroutine static_Tmatrix_A(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,TA)
 
 ! Compute the OOVV block of the static T-matrix for the resonant block
 
@@ -7,7 +7,6 @@ subroutine static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
 
 ! Input variables
 
-  integer,intent(in)            :: ispin
   double precision,intent(in)   :: eta
   integer,intent(in)            :: nBas
   integer,intent(in)            :: nC
@@ -18,7 +17,6 @@ subroutine static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
   integer,intent(in)            :: nOO
   integer,intent(in)            :: nVV
   double precision,intent(in)   :: lambda
-  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
   double precision,intent(in)   :: Omega1(nVV)
   double precision,intent(in)   :: rho1(nBas,nBas,nVV)
   double precision,intent(in)   :: Omega2(nOO)
@@ -34,6 +32,8 @@ subroutine static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
 
   double precision,intent(out)  :: TA(nS,nS)
 
+  TA(:,:) = 0d0
+
   ia = 0
   do i=nC+1,nO
     do a=nO+1,nBas-nR
@@ -46,13 +46,13 @@ subroutine static_Tmatrix_A(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
           chi = 0d0
 
           do cd=1,nVV
-            eps = - Omega1(cd)
+            eps = + Omega1(cd)
 !           chi = chi + lambda*rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
             chi = chi + rho1(i,b,cd)*rho1(a,j,cd)*eps/(eps**2 + eta**2)
           enddo
 
           do kl=1,nOO
-            eps = + Omega2(kl)
+            eps = - Omega2(kl)
 !           chi = chi - lambda*rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
             chi = chi + rho2(i,b,kl)*rho2(a,j,kl)*eps/(eps**2 + eta**2)
           enddo

src/GT/static_Tmatrix_B.f90

@@ -1,4 +1,4 @@
-subroutine static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Omega1,rho1,Omega2,rho2,TB)
+subroutine static_Tmatrix_B(eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,Omega1,rho1,Omega2,rho2,TB)
 
 ! Compute the OVVO block of the static T-matrix for the coupling block
 
@@ -7,7 +7,6 @@ subroutine static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
 
 ! Input variables
 
-  integer,intent(in)            :: ispin
   double precision,intent(in)   :: eta
   integer,intent(in)            :: nBas
   integer,intent(in)            :: nC
@@ -18,7 +17,6 @@ subroutine static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
   integer,intent(in)            :: nOO
   integer,intent(in)            :: nVV
   double precision,intent(in)   :: lambda
-  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
   double precision,intent(in)   :: Omega1(nVV)
   double precision,intent(in)   :: rho1(nBas,nBas,nVV)
   double precision,intent(in)   :: Omega2(nOO)
@@ -34,6 +32,8 @@ subroutine static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
 
   double precision,intent(out)  :: TB(nS,nS)
 
+  TB(:,:) = 0d0
+
   ia = 0
   do i=nC+1,nO
     do a=nO+1,nBas-nR
@@ -46,13 +46,13 @@ subroutine static_Tmatrix_B(ispin,eta,nBas,nC,nO,nV,nR,nS,nOO,nVV,lambda,ERI,Ome
           chi = 0d0
 
           do cd=1,nVV
-            eps = - Omega1(cd)
+            eps = + Omega1(cd)
 !           chi = chi + lambda*rho1(i,b,cd)*rho1(a,j,cd)*Omega1(cd)/Omega1(cd)**2 + eta**2
             chi = chi + rho1(i,j,cd)*rho1(a,b,cd)*eps/(eps**2 + eta**2)
           enddo
 
           do kl=1,nOO
-            eps = + Omega2(kl)
+            eps = - Omega2(kl)
 !           chi = chi + lambda*rho2(i,b,kl)*rho2(a,j,kl)*Omega2(kl)/Omega2(kl)**2 + eta**2
             chi = chi + rho2(i,j,kl)*rho2(a,b,kl)*eps/(eps**2 + eta**2)
           enddo

src/GW/Bethe_Salpeter_dynamic_perturbation.f90

@@ -29,7 +29,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
 
   integer                       :: ia
 
-  integer,parameter             :: maxS = 10
+  integer                       :: maxS = 10
   double precision              :: gapGW
 
   double precision,allocatable  :: OmDyn(:)
@@ -51,7 +51,8 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
 
 ! Memory allocation
 
-  allocate(OmDyn(nS),ZDyn(nS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
+  maxS = min(nS,maxS)
+  allocate(OmDyn(maxS),ZDyn(maxS),X(nS),Y(nS),Ap_dyn(nS,nS),ZAp_dyn(nS,nS))
 
   if(.not.dTDA) allocate(Am_dyn(nS,nS),ZAm_dyn(nS,nS),Bp_dyn(nS,nS),ZBp_dyn(nS,nS),Bm_dyn(nS,nS),ZBm_dyn(nS,nS))
 
@@ -71,7 +72,7 @@ subroutine Bethe_Salpeter_dynamic_perturbation(dTDA,eta,nBas,nC,nO,nV,nR,nS,eW,e
   write(*,'(2X,A5,1X,A20,1X,A20,1X,A20,1X,A20)') '#','Static (eV)','Dynamic (eV)','Correction (eV)','Renorm. (eV)'
   write(*,*) '---------------------------------------------------------------------------------------------------'
 
-  do ia=1,min(nS,maxS)
+  do ia=1,maxS
 
     X(:) = 0.5d0*(XpY(ia,:) + XmY(ia,:))
     Y(:) = 0.5d0*(XpY(ia,:) - XmY(ia,:))

src/GW/UG0W0.f90

@@ -132,21 +132,25 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
  
   call unrestricted_excitation_density(nBas,nC,nO,nR,nS_aa,nS_bb,nS_sc,ERI_aaaa,ERI_aabb,ERI_bbbb,XpY_RPA,rho_RPA)
 
-!---------------------!
+!------------------------------------------------!
-! Compute self-energy !
+! Compute self-energy and renormalization factor !
-!---------------------!
+!------------------------------------------------!
 
   do is=1,nspin
     call self_energy_exchange_diag(nBas,cHF(:,:,is),PHF(:,:,is),ERI,SigX(:,is))
   end do
 
-  call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+  if(regularize) then
 
-!--------------------------------!
+    call unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
-! Compute renormalization factor !
+    call unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
-!--------------------------------!
 
-  call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+  else
+
+    call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+    call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+
+  end if
 
 !-----------------------------------!
 ! Solve the quasi-particle equation !

src/GW/evGW.f90

@@ -139,6 +139,7 @@ subroutine evGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
   eGW(:)          = eG0W0(:)
   eOld(:)         = eGW(:)
   Z(:)            = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GW/evUGW.f90

@@ -153,6 +153,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
   eGW(:,:)          = eG0W0(:,:)
   eOld(:,:)         = eGW(:,:)
   Z(:,:)            = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop
@@ -166,7 +167,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
 
       call unrestricted_linear_response(ispin,.true.,TDA_W,.false.,eta,nBas,nC,nO,nV,nR,nS_aa,nS_bb,nS_sc,nS_sc,1d0, &
                                         eGW,ERI_aaaa,ERI_aabb,ERI_bbbb,OmRPA,rho_RPA,EcRPA,OmRPA,XpY_RPA,XmY_RPA)
-    endif
+    end if
 
     !----------------------!
     ! Excitation densities !
@@ -180,15 +181,33 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
 
     if(G0W) then
 
-      call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+      if(regularize) then 
-      call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+
+        call unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+
+      else
+
+        call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+
+      end if
 
     else 
 
-      call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
+      if(regularize) then 
-      call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
 
-    endif
+        call unrestricted_regularized_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
+
+      else
+
+        call unrestricted_self_energy_correlation_diag(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
+
+      end if
+
+    end if
 
     !-----------------------------------!
     ! Solve the quasi-particle equation !
@@ -222,7 +241,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
 
       if(minval(rcond(:)) < 1d-15) n_diis = 0
 
-    endif
+    end if
 
     ! Save quasiparticles energy for next cycle
 
@@ -253,7 +272,7 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
 
     stop
 
-  endif
+  end if
 
 ! Deallocate memory
 
@@ -316,6 +335,6 @@ subroutine evUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
 
     end if
 
-  endif
+  end if
 
 end subroutine evUGW

src/GW/print_qsUGW.f90

@@ -1,4 +1,4 @@
-subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, & 
+subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,Ov, & 
                        ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigC,Z,dipole)
 
 ! Print one-electron energies and other stuff for qsUGW
@@ -24,12 +24,7 @@ subroutine print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,cGW,PGW,Ov,T,V,J,K, &
   double precision,intent(in)        :: eHF(nBas,nspin)
   double precision,intent(in)        :: eGW(nBas,nspin)
   double precision,intent(in)        :: cGW(nBas,nBas,nspin)
-  double precision,intent(in)        :: PGW(nBas,nBas,nspin)
   double precision,intent(in)        :: Ov(nBas,nBas)
-  double precision,intent(in)        :: T(nBas,nBas)
-  double precision,intent(in)        :: V(nBas,nBas)
-  double precision,intent(in)        :: J(nBas,nBas,nspin)
-  double precision,intent(in)        :: K(nBas,nBas,nspin)
   double precision,intent(in)        :: SigC(nBas,nBas,nspin)
   double precision,intent(in)        :: Z(nBas,nspin)
   double precision,intent(in)        :: dipole(ncart)

src/GW/qsGW.f90

@@ -153,7 +153,7 @@ subroutine qsGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE,
   c(:,:)          = cHF(:,:)
   F_diis(:,:)     = 0d0
   error_diis(:,:) = 0d0
-  rcond           = 1d0
+  rcond           = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop

src/GW/qsUGW.f90

@@ -166,7 +166,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
   c(:,:,:)          = cHF(:,:,:)
   F_diis(:,:,:)     = 0d0
   error_diis(:,:,:) = 0d0
-  rcond             = 1d0
+  rcond(:)          = 0d0
 
 !------------------------------------------------------------------------
 ! Main loop
@@ -227,13 +227,31 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
 
     if(G0W) then
 
-      call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+      if(regularize) then
-      call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+
+        call unrestricted_regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+
+      else
+
+        call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eHF,OmRPA,rho_RPA,Z)
+
+      end if
 
      else
 
-      call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
+      if(regularize) then
-      call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
+
+        call unrestricted_regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_regularized_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
+
+      else
+
+        call unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,SigC,EcGM)
+        call unrestricted_renormalization_factor(eta,nBas,nC,nO,nV,nR,nS_sc,eGW,OmRPA,rho_RPA,Z)
+
+      end if
 
      endif
 
@@ -348,7 +366,7 @@ subroutine qsUGW(maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,COHSEX,BSE
     !------------------------------------------------------------------------
 
     call dipole_moment(nBas,P(:,:,1)+P(:,:,2),nNuc,ZNuc,rNuc,dipole_int_AO,dipole)
-    call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,P,S,T,V,J,K,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigCp,Z,dipole)
+    call print_qsUGW(nBas,nO,nSCF,Conv,thresh,eHF,eGW,c,S,ENuc,ET,EV,EJ,Ex,EcGM,EcRPA,EqsGW,SigCp,Z,dipole)
 
   enddo
 !------------------------------------------------------------------------

src/GW/self_energy_correlation.f90

@@ -28,8 +28,8 @@ subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Ec
 
 ! Output variables
 
-  double precision,intent(out)  :: SigC(nBas,nBas)
   double precision,intent(out)  :: EcGM
+  double precision,intent(out)  :: SigC(nBas,nBas)
 
 ! Initialize 
 
@@ -102,7 +102,7 @@ subroutine self_energy_correlation(COHSEX,eta,nBas,nC,nO,nV,nR,nS,e,Omega,rho,Ec
       end do
     end do
 
-    ! GM correlation energy
+    ! Galitskii-Migdal correlation energy
 
     EcGM = 0d0
     do i=nC+1,nO

src/GW/ufG0W0.f90

@@ -33,6 +33,10 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   double precision,allocatable  :: eGW(:)
   double precision,allocatable  :: Z(:)
 
+  logical                       :: verbose = .true.
+  double precision,parameter    :: cutoff1 = 0.01d0
+  double precision,parameter    :: cutoff2 = 0.01d0
+
 ! Output variables
 
 ! Hello world
@@ -183,9 +187,8 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   ! Compute weights !
   !-----------------!
 
-    Z(:) = 0d0
     do s=1,nH
-      Z(s) = Z(s) + cGW(1,s)**2
+      Z(s) = cGW(1,s)**2
     end do
 
   !--------------!
@@ -207,6 +210,64 @@ subroutine ufG0W0(nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
     write(*,*)'-------------------------------------------'
     write(*,*)
 
+    if(verbose) then 
+
+      do s=1,nH
+
+        if(Z(s) > cutoff1) then
+
+          write(*,*)'*************************************************************'
+          write(*,'(1X,A20,I3,A6,I3)')'Vector for orbital ',p,' and #',s
+          write(*,'(1X,A7,F10.6,A13,F10.6,1X)')' e_QP = ',eGW(s)*HaToeV,' eV and Z = ',Z(s)
+          write(*,*)'*************************************************************'
+          write(*,'(1X,A20,1X,A20,1X,A15,1X)') &
+                    ' Configuration ',' Coefficient ',' Weight ' 
+          write(*,*)'*************************************************************'
+         
+          if(p <= nO) & 
+            write(*,'(1X,A7,I3,A16,1X,F15.6,1X,F15.6)') &
+            '      (',p,')               ',cGW(1,s),cGW(1,s)**2
+          if(p > nO) & 
+            write(*,'(1X,A16,I3,A7,1X,F15.6,1X,F15.6)') &
+            '               (',p,')      ',cGW(1,s),cGW(1,s)**2
+         
+          klc = 0
+          do k=nC+1,nO
+            do l=nC+1,nO
+              do c=nO+1,nBas-nR
+         
+                klc = klc + 1
+!               if(abs(cGW(1+klc,s)) > cutoff2)               &
+                write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
+                '  (',k,',',l,') -> (',c,')      ',cGW(1+klc,s),cGW(1+klc,s)**2
+         
+              end do
+            end do
+          end do
+         
+          kcd = 0
+          do k=nC+1,nO
+            do c=nO+1,nBas-nR
+              do d=nO+1,nBas-nR
+         
+                kcd = kcd + 1
+!               if(abs(cGW(1+n2h1p+kcd,s)) > cutoff2)           &
+                  write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
+                  '      (',k,') -> (',c,',',d,')  ',cGW(1+n2h1p+kcd,s),cGW(1+n2h1p+kcd,s)**2
+         
+              end do
+            end do
+          end do
+ 
+          write(*,*)'*************************************************************'
+          write(*,*)
+
+        end if
+
+      end do
+
+    end if
+
   end do
 
 end subroutine ufG0W0

src/GW/unrestricted_regularized_self_energy_correlation.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
+subroutine unrestricted_regularized_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega,rho,SigC,EcGM)
 
 ! Compute diagonal of the correlation part of the self-energy
 
@@ -130,4 +130,4 @@ subroutine unrestricted_self_energy_correlation(eta,nBas,nC,nO,nV,nR,nSt,e,Omega
     end do
   end do
 
-end subroutine unrestricted_self_energy_correlation
+end subroutine unrestricted_regularized_self_energy_correlation

src/HF/RHF.f90

@@ -94,6 +94,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
   error_diis(:,:) = 0d0
   Conv = 1d0
   nSCF = 0
+  rcond = 0d0
 
 !------------------------------------------------------------------------
 ! Main SCF loop
@@ -204,6 +205,6 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nNuc,ZNuc,rNuc,ENuc,nBas,nO,S,T
 
 ! Compute Vx for post-HF calculations
 
-  call exchange_potential(nBas,c,K,Vx)
+  call mo_fock_exchange_potential(nBas,c,K,Vx)
 
 end subroutine RHF

src/HF/UHF.f90

@@ -253,7 +253,7 @@ subroutine UHF(maxSCF,thresh,max_diis,guess_type,mix,nNuc,ZNuc,rNuc,ENuc,nBas,nO
 ! Compute Vx for post-HF calculations
 
   do ispin=1,nspin
-    call exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin))
+    call mo_fock_exchange_potential(nBas,c(:,:,ispin),K(:,:,ispin),Vx(:,ispin))
   end do
 
 end subroutine UHF

src/HF/mo_fock_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine exchange_potential(nBas,c,Fx,Vx)
+subroutine mo_fock_exchange_potential(nBas,c,Fx,Vx)
 
 ! Compute the exchange potential in the MO basis
 
@@ -31,4 +31,4 @@ subroutine exchange_potential(nBas,c,Fx,Vx)
     end do
   end do
 
-end subroutine exchange_potential
+end subroutine mo_fock_exchange_potential

src/LR/linear_response_Tmatrix.f90

@@ -42,14 +42,13 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
 
   call linear_response_A_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,e,ERI,A)
 
-  if(ispin == 1) A(:,:) = A(:,:) + A_BSE(:,:)
-  if(ispin == 2) A(:,:) = A(:,:) - A_BSE(:,:)
-
 ! print*,'A'
 ! call matout(nS,nS,A)
 ! print*,'TA'
 ! call matout(nS,nS,A_BSE)
 
+  A(:,:) = A(:,:) - A_BSE(:,:)
+
 ! Tamm-Dancoff approximation
 
   if(TDA) then
@@ -64,13 +63,12 @@ subroutine linear_response_Tmatrix(ispin,dRPA,TDA,eta,nBas,nC,nO,nV,nR,nS,lambda
 
     call linear_response_B_matrix(ispin,dRPA,nBas,nC,nO,nV,nR,nS,lambda,ERI,B)
 
-    if(ispin == 1) B(:,:) = B(:,:) + B_BSE(:,:)
+!   print*,'B'
-    if(ispin == 2) B(:,:) = B(:,:) - B_BSE(:,:)
+!   call matout(nS,nS,B)
+!   print*,'TB'
+!   call matout(nS,nS,B_BSE)
 
-! print*,'B'
+    B(:,:) = B(:,:) - B_BSE(:,:)
-! call matout(nS,nS,B)
-! print*,'TB'
-! call matout(nS,nS,B_BSE)
 
     ! Build A + B and A - B matrices 
 

src/QuAcK/QuAcK.f90

@@ -451,8 +451,10 @@ program QuAcK
       ket1 = 1
       ket2 = 1
       call AOtoMO_integral_transform(bra1,bra2,ket1,ket2,nBas,cHF,ERI_AO,ERI_MO)
+
       F_MO(:,:) = F_AO(:,:)
       call AOtoMO_transform(nBas,cHF,F_MO)
+
     end if
 
   end if

src/QuAcK/read_methods.f90

@@ -30,7 +30,7 @@ subroutine read_methods(doRHF,doUHF,doKS,doMOM,            &
 
 ! Local variables
 
-  character(len=1)              :: answer1,answer2,answer3,answer4,answer5,answer6,answer7
+  character(len=1)              :: answer1,answer2,answer3,answer4,answer5
 
 ! Open file with method specification
 

src/QuAcK/read_options.f90

@@ -195,15 +195,15 @@ subroutine read_options(maxSCF_HF,thresh_HF,DIIS_HF,n_diis_HF,guess_type,ortho_t
   if(answer8 == 'T') regGW   = .true.
   if(.not.DIIS_GW) n_diis_GW = 1
 
-! Read GF options
+! Read GT options
 
-  maxSCF_GF = 64
+  maxSCF_GT = 64
-  thresh_GF = 1d-5
+  thresh_GT = 1d-5
-  DIIS_GF   = .false.
+  DIIS_GT   = .false.
-  n_diis_GF = 5
+  n_diis_GT = 5
-  linGF     = .false.
+  linGT     = .false.
-  eta_GF    = 0d0
+  eta_GT    = 0d0
-  regGF     = .false.
+  regGT     = .false.
   TDA_T     = .false.
 
   read(1,*) 

src/eDFT/B88_gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+subroutine B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
 ! Compute Becke's 88 GGA exchange energy
 
@@ -45,4 +45,4 @@ subroutine UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
   end do
 
-end subroutine UB88_gga_exchange_energy
+end subroutine B88_gga_exchange_energy

src/eDFT/B88_gga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Compute Becke's GGA exchange potential
 
@@ -70,4 +70,4 @@ subroutine UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
     end do
   end do
 
-end subroutine UB88_gga_exchange_potential
+end subroutine B88_gga_exchange_potential

src/eDFT/C16_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine C16_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted Chachiyo's LDA correlation energy
 
@@ -90,4 +90,4 @@ subroutine UC16_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UC16_lda_correlation_energy
+end subroutine C16_lda_correlation_energy

src/eDFT/C16_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UC16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine C16_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted LDA correlation potential
 
@@ -128,4 +128,4 @@ include 'parameters.h'
     enddo
   enddo
 
-end subroutine UC16_lda_correlation_potential
+end subroutine C16_lda_correlation_potential

src/eDFT/CC_lda_exchange_derivative_discontinuity.f90

@@ -1,5 +1,6 @@
-subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,doNcentered,&
+subroutine CC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,weight,rhow,Cx_choice,&
-                                                                                                    kappa,ExDD)
+                                                    doNcentered,kappa,ExDD)
+
 
 ! Compute the unrestricted version of the curvature-corrected exchange ensemble derivative
 
@@ -152,26 +153,18 @@ subroutine UCC_lda_exchange_derivative_discontinuity(nEns,wEns,nCC,aCC,nGrid,wei
 
   ExDD(:) = 0d0
  
-  if (doNcentered) then
+  do iEns=1,nEns
+    do jEns=2,nEns
 
-    do iEns=1,nEns
+      if(doNcentered) then
-      do jEns=2,nEns
 
-          ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)* wEns(jEns))*dExdw(jEns)
+         ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - kappa(iEns)*wEns(jEns))*dExdw(jEns)
+      else
+
+         ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
+      end if
 
-      end do
     end do
+  end do
 
-  else
+end subroutine CC_lda_exchange_derivative_discontinuity
-
-    do iEns=1,nEns
-      do jEns=2,nEns
-
-          ExDD(iEns) = ExDD(iEns) + (Kronecker_delta(iEns,jEns) - wEns(jEns))*dExdw(jEns)
-
-      end do
-    end do
-
-  endif
-
-end subroutine UCC_lda_exchange_derivative_discontinuity

src/eDFT/CC_lda_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
+subroutine CC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
 
 ! Compute the unrestricted version of the curvature-corrected exchange functional
 
@@ -107,4 +107,4 @@ subroutine UCC_lda_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,
 
   enddo
 
-end subroutine UCC_lda_exchange_energy
+end subroutine CC_lda_exchange_energy

src/eDFT/CC_lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex)
+subroutine CC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rhow,rho,Cx_choice,doNcentered,LZx,Ex)
 
 
 ! Compute the unrestricted version of the curvature-corrected exchange functional
@@ -128,4 +128,4 @@ subroutine UCC_lda_exchange_individual_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho
 
   enddo
 
-end subroutine UCC_lda_exchange_individual_energy
+end subroutine CC_lda_exchange_individual_energy

src/eDFT/CC_lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
+subroutine CC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,Cx_choice,doNcentered,Fx)
 
 ! Compute the unrestricted version of the curvature-corrected exchange potential
 
@@ -116,4 +116,4 @@ subroutine UCC_lda_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho
     enddo
   enddo
 
-end subroutine UCC_lda_exchange_potential
+end subroutine CC_lda_exchange_potential

src/eDFT/G96_gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+subroutine G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
 ! Compute Gill's 96 GGA exchange energy
 
@@ -45,4 +45,4 @@ subroutine UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
   end do
 
-end subroutine UG96_gga_exchange_energy
+end subroutine G96_gga_exchange_energy

src/eDFT/G96_gga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Compute Gill's GGA exchange poential
 
@@ -61,4 +61,4 @@ subroutine UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
     enddo
   enddo
 
-end subroutine UG96_gga_exchange_potential
+end subroutine G96_gga_exchange_potential

src/eDFT/LYP_gga_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+subroutine LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
 ! Compute unrestricted LYP GGA correlation energy
 
@@ -70,4 +70,4 @@ subroutine ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
   end do
 
-end subroutine ULYP_gga_correlation_energy
+end subroutine LYP_gga_correlation_energy

src/eDFT/LYP_gga_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute LYP correlation potential
 
@@ -153,4 +153,4 @@ subroutine ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
     end do
   end do
 
-end subroutine ULYP_gga_correlation_potential
+end subroutine LYP_gga_correlation_potential

src/eDFT/PBE_gga_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+subroutine PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
 ! Compute unrestricted PBE GGA correlation energy
 
@@ -169,4 +169,4 @@ subroutine UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
 
-end subroutine UPBE_gga_correlation_energy
+end subroutine PBE_gga_correlation_energy

src/eDFT/PBE_gga_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute LYP correlation potential
 
@@ -36,7 +36,7 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute matrix elements in the AO basis
 
-  call UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+  call PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
   do mu=1,nBas
     do nu=1,nBas
@@ -85,4 +85,4 @@ subroutine UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
     end do
   end do
 
-end subroutine UPBE_gga_correlation_potential
+end subroutine PBE_gga_correlation_potential

src/eDFT/PBE_gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+subroutine PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
 ! Compute PBE GGA exchange energy
 
@@ -46,4 +46,4 @@ subroutine UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
   end do
 
-end subroutine UPBE_gga_exchange_energy
+end subroutine PBE_gga_exchange_energy

src/eDFT/PBE_gga_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 ! Compute PBE GGA exchange potential
 
@@ -64,4 +64,4 @@ subroutine UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
     end do
   end do
 
-end subroutine UPBE_gga_exchange_potential
+end subroutine PBE_gga_exchange_potential

src/eDFT/PW92_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine PW92_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted PW92 LDA correlation energy
 
@@ -117,4 +117,4 @@ subroutine UPW92_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UPW92_lda_correlation_energy
+end subroutine PW92_lda_correlation_energy

src/eDFT/PW92_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine PW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted PW92 LDA correlation potential
 
@@ -182,4 +182,4 @@ subroutine UPW92_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
     end do
   end do
 
-end subroutine UPW92_lda_correlation_potential
+end subroutine PW92_lda_correlation_potential

src/eDFT/S51_lda_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
+subroutine S51_lda_exchange_energy(nGrid,weight,rho,Ex)
 
 ! Compute Slater's LDA exchange energy
 
@@ -31,4 +31,4 @@ subroutine US51_lda_exchange_energy(nGrid,weight,rho,Ex)
 
   enddo
 
-end subroutine US51_lda_exchange_energy
+end subroutine S51_lda_exchange_energy

src/eDFT/S51_lda_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
+subroutine S51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex)
 
 ! Compute the restricted version of Slater's LDA exchange individual energy
 
@@ -58,4 +58,4 @@ subroutine US51_lda_exchange_individual_energy(nEns,nGrid,weight,rhow,rho,LZx,Ex
 
   enddo
 
-end subroutine US51_lda_exchange_individual_energy
+end subroutine S51_lda_exchange_individual_energy

src/eDFT/S51_lda_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
+subroutine S51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
 
 ! Compute Slater's LDA exchange potential
 
@@ -42,4 +42,4 @@ subroutine US51_lda_exchange_potential(nGrid,weight,nBas,AO,rho,Fx)
     enddo
   enddo
 
-end subroutine US51_lda_exchange_potential
+end subroutine S51_lda_exchange_potential

src/eDFT/VWN3_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine VWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted VWN3 LDA correlation energy
 
@@ -134,4 +134,4 @@ subroutine UVWN3_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UVWN3_lda_correlation_energy
+end subroutine VWN3_lda_correlation_energy

src/eDFT/VWN3_lda_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
+subroutine VWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,doNcentered,LZc,Ec)
 
 ! Compute VWN3 LDA correlation potential
 
@@ -178,4 +178,4 @@ subroutine UVWN3_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,do
 
   end do
 
-end subroutine UVWN3_lda_correlation_individual_energy
+end subroutine VWN3_lda_correlation_individual_energy

src/eDFT/VWN3_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine VWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted VWN3 LDA correlation potential
 
@@ -193,4 +193,4 @@ subroutine UVWN3_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
     end do
   end do
 
-end subroutine UVWN3_lda_correlation_potential
+end subroutine VWN3_lda_correlation_potential

src/eDFT/VWN5_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine VWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute unrestricted VWN5 LDA correlation energy
 
@@ -134,4 +134,4 @@ subroutine UVWN5_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = Ec(2) - Ec(1) - Ec(3)
 
-end subroutine UVWN5_lda_correlation_energy
+end subroutine VWN5_lda_correlation_energy

src/eDFT/VWN5_lda_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
+subroutine VWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZc,Ec)
 
 ! Compute VWN5 LDA correlation potential
 
@@ -181,4 +181,4 @@ subroutine UVWN5_lda_correlation_individual_energy(nEns,nGrid,weight,rhow,rho,LZ
 
   end do
 
-end subroutine UVWN5_lda_correlation_individual_energy
+end subroutine VWN5_lda_correlation_individual_energy

src/eDFT/VWN5_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine VWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute unrestricted VWN5 LDA correlation potential
 
@@ -190,4 +190,4 @@ subroutine UVWN5_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
     end do
   end do
 
-end subroutine UVWN5_lda_correlation_potential
+end subroutine VWN5_lda_correlation_potential

src/eDFT/W38_lda_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
+subroutine W38_lda_correlation_energy(nGrid,weight,rho,Ec)
 
 ! Compute the unrestricted version of the Wigner's LDA correlation energy
 
@@ -49,4 +49,4 @@ subroutine UW38_lda_correlation_energy(nGrid,weight,rho,Ec)
 
   Ec(2) = -4d0*a*Ec(2)
 
-end subroutine UW38_lda_correlation_energy
+end subroutine W38_lda_correlation_energy

src/eDFT/W38_lda_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
+subroutine W38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
 
 ! Compute the unrestricted version of the Wigner's LDA individual energy
 
@@ -59,4 +59,4 @@ subroutine UW38_lda_correlation_individual_energy(nGrid,weight,rhow,rho,Ec)
 
   Ec(2) = -4d0*a*Ec(2)
 
-end subroutine UW38_lda_correlation_individual_energy
+end subroutine W38_lda_correlation_individual_energy

src/eDFT/W38_lda_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine UW38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
+subroutine W38_lda_correlation_potential(nGrid,weight,nBas,AO,rho,Fc)
 
 ! Compute the unrestricted version of the Wigner's LDA correlation potential
 
@@ -73,4 +73,4 @@ include 'parameters.h'
 
   Fc(:,:,:) = -4d0*a*Fc(:,:,:)
 
-end subroutine UW38_lda_correlation_potential
+end subroutine W38_lda_correlation_potential

src/eDFT/allocate_grid.f90

@@ -1,5 +1,4 @@
-subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent, & 
+subroutine allocate_grid(nNuc,ZNuc,max_ang_mom,min_exponent,max_exponent,radial_precision,nAng,nGrid)
-                         radial_precision,nAng,nGrid)
 
 ! Allocate quadrature grid with numgrid (Radovan Bast)
 

src/eDFT/auxiliary_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
+subroutine auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
 
 ! Compute the auxiliary KS energies 
 
@@ -52,4 +52,4 @@ subroutine unrestricted_auxiliary_energy(nBas,nEns,eps,occnum,Eaux)
 
   end do
 
-end subroutine unrestricted_auxiliary_energy
+end subroutine auxiliary_energy

src/eDFT/correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
+subroutine correlation_derivative_discontinuity(rung,DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
 
 ! Compute the correlation part of the derivative discontinuity
 
@@ -34,26 +34,26 @@ subroutine unrestricted_correlation_derivative_discontinuity(rung,DFA,nEns,wEns,
 
     case(1) 
 
-      call unrestricted_lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call lda_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call mgga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+      call hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
   end select
  
-end subroutine unrestricted_correlation_derivative_discontinuity
+end subroutine correlation_derivative_discontinuity

src/eDFT/correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+subroutine correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 ! Compute the unrestricted version of the correlation energy
 
@@ -34,26 +34,26 @@ subroutine unrestricted_correlation_energy(rung,DFA,nEns,wEns,nGrid,weight,rho,d
 
     case(1) 
 
-      call unrestricted_lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
+      call lda_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,Ec)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call mgga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
   end select
  
-end subroutine unrestricted_correlation_energy
+end subroutine correlation_energy

src/eDFT/correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, & 
+subroutine correlation_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nGrid,weight, & 
                                                       rhow,drhow,rho,drho,LZc,Ec)
 
 ! Compute the correlation energy of individual states
@@ -37,7 +37,7 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
 
     case(1) 
 
-      call unrestricted_lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
+      call lda_correlation_individual_energy(DFA,LDA_centered,nEns,wEns,nGrid,weight,rhow,rho,LZc,Ec)
 
 !   GGA functionals
 
@@ -55,8 +55,8 @@ subroutine unrestricted_correlation_individual_energy(rung,DFA,LDA_centered,nEns
 
     case(4) 
 
-      call unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec)
+      call hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZc,Ec)
 
   end select
  
-end subroutine unrestricted_correlation_individual_energy
+end subroutine correlation_individual_energy

src/eDFT/correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute the correlation potential 
 
@@ -43,26 +43,26 @@ subroutine unrestricted_correlation_potential(rung,DFA,nEns,wEns,nGrid,weight,nB
 
     case(1)
 
-      call unrestricted_lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
+      call lda_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,rho,Fc)
 
 !   GGA functionals
 
     case(2)
 
-      call unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 !   MGGA functionals
 
     case(3)
 
-      call unrestricted_mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call mgga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 !   Hybrid functionals
 
     case(4)
 
-      call unrestricted_hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call hybrid_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
   end select
 
-end subroutine unrestricted_correlation_potential
+end subroutine correlation_potential

src/eDFT/density_matrix.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum)
+subroutine density_matrix(nBas,nEns,c,P,occnum)
 
 ! Calculate density matrices
 
@@ -45,4 +45,4 @@ subroutine unrestricted_density_matrix(nBas,nEns,c,P,occnum)
 
 
 
-end subroutine unrestricted_density_matrix
+end subroutine density_matrix

src/eDFT/eDFT_UKS.f90

@@ -163,6 +163,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
   n_diis          = 0
   F_diis(:,:,:)   = 0d0
   err_diis(:,:,:) = 0d0
+  rcond(:)        = 1d0
 
 !------------------------------------------------------------------------
 ! Main SCF loop
@@ -184,7 +185,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 !   Compute density matrix 
 !------------------------------------------------------------------------
 
-    call unrestricted_density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:))
+    call density_matrix(nBas,nEns,c(:,:,:),P(:,:,:,:),occnum(:,:,:))
  
 !   Weight-dependent density matrix
     
@@ -236,20 +237,20 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 !   Compute Hartree potential 
 
     do ispin=1,nspin
-      call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
+      call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
     end do
 
 !   Compute exchange potential
 
     do ispin=1,nspin
-      call unrestricted_exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
+      call exchange_potential(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
                                            Pw(:,:,ispin),ERI,AO,dAO,rhow(:,ispin),drhow(:,:,ispin),       &
                                            Cx_choice,doNcentered,Fx(:,:,ispin),FxHF(:,:,ispin))
     end do
 
 !   Compute correlation potential
 
-    call unrestricted_correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
+    call correlation_potential(c_rung,c_DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rhow,drhow,Fc)
 
 !   Build Fock operator
 
@@ -268,7 +269,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 !   DIIS extrapolation
 
     n_diis = min(n_diis+1,max_diis)
-    if(minval(rcond(:)) > 1d-7) then
+    if(minval(rcond(:)) > 1d-15) then
       do ispin=1,nspin
         call DIIS_extrapolation(rcond(ispin),nBasSq,nBasSq,n_diis, & 
                                 err_diis(:,:,ispin),F_diis(:,:,ispin),err(:,:,ispin),F(:,:,ispin))
@@ -314,19 +315,19 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 
 !   Hartree energy
 
-    call unrestricted_hartree_energy(nBas,Pw,J,EH)
+    call hartree_energy(nBas,Pw,J,EH)
 
 !   Exchange energy
 
     do ispin=1,nspin
-      call unrestricted_exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
+      call exchange_energy(x_rung,x_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, &
                                         Pw(:,:,ispin),FxHF(:,:,ispin),rhow(:,ispin),drhow(:,:,ispin),  &
                                         Cx_choice,doNcentered,Ex(ispin))
     end do
 
 !   Correlation energy
 
-    call unrestricted_correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
+    call correlation_energy(c_rung,c_DFA,nEns,wEns,nGrid,weight,rhow,drhow,Ec)
 
 !   Total energy
 
@@ -346,6 +347,9 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
   end do
   write(*,*)'------------------------------------------------------------------------------------------'
 
+!  print*,'Ensemble energy:',Ew + ENuc,'au'
+  
+
 !------------------------------------------------------------------------
 ! End of SCF loop
 !------------------------------------------------------------------------
@@ -377,7 +381,7 @@ subroutine eDFT_UKS(x_rung,x_DFA,c_rung,c_DFA,nEns,wEns,nCC,aCC,nGrid,weight,max
 ! Compute individual energies from ensemble energy
 !------------------------------------------------------------------------
 
-  call unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,      &
+  call individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,      &
                                       AO,dAO,T,V,ERI,ENuc,eKS,Pw,rhow,drhow,J,Fx,FxHF,Fc,P,rho,drho,occnum,Cx_choice,doNcentered,Ew)
 
 end subroutine eDFT_UKS

src/eDFT/exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
+subroutine exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC,aCC,nGrid,weight,rhow,drhow,&
                                                           Cx_choice,doNcentered,kappa,ExDD)
 
 ! Compute the exchange part of the derivative discontinuity
@@ -22,10 +22,10 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC
   logical,intent(in)            :: doNcentered
   double precision,intent(in)   :: kappa(nEns)
 
-! Local variables
+!Local variables
 
 
-! Output variables
+!Output variables
 
   double precision,intent(out)  :: ExDD(nEns)
 
@@ -41,27 +41,27 @@ subroutine unrestricted_exchange_derivative_discontinuity(rung,DFA,nEns,wEns,nCC
 
     case(1) 
 
-      call unrestricted_lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
+      call lda_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
                                                               rhow(:),Cx_choice,doNcentered,kappa,ExDD(:))
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
+      call gga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
+      call mgga_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nGrid,weight(:),rhow(:),drhow(:,:),ExDD(:))
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
+      call hybrid_exchange_derivative_discontinuity(DFA,nEns,wEns(:),nCC,aCC,nGrid,weight(:),&
                                                                  rhow(:),Cx_choice,doNcentered,ExDD(:))
 
   end select
  
-end subroutine unrestricted_exchange_derivative_discontinuity
+end subroutine exchange_derivative_discontinuity

src/eDFT/exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
+subroutine exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
                                         rho,drho,Cx_choice,doNcentered,Ex)
 
 ! Compute the exchange energy
@@ -43,27 +43,27 @@ subroutine unrestricted_exchange_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,
 
     case(1) 
 
-      call unrestricted_lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
+      call lda_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,rho,Cx_choice,doNcentered,Ex)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
+      call gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
+      call mgga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
+      call hybrid_exchange_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P,FxHF, &
                                         rho,drho,Cx_choice,doNcentered,Ex)
 
   end select
  
-end subroutine unrestricted_exchange_energy
+end subroutine exchange_energy

src/eDFT/exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & 
+subroutine exchange_individual_energy(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas, & 
                                                    ERI,Pw,rhow,drhow,P,rho,drho,Cx_choice,doNcentered,LZx,Ex)
 
 ! Compute the exchange individual energy
@@ -45,27 +45,27 @@ subroutine unrestricted_exchange_individual_energy(rung,DFA,LDA_centered,nEns,wE
 
     case(1) 
 
-      call unrestricted_lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
+      call lda_exchange_individual_energy(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,&
                                                        rhow,rho,Cx_choice,doNcentered,LZx,Ex)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
+      call gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
+      call mgga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex)
+      call hybrid_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,nBas,ERI,Pw,rhow,drhow,P,rho,drho,LZx,Ex)
 
   end select
  
-end subroutine unrestricted_exchange_individual_energy
+end subroutine exchange_individual_energy

src/eDFT/exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & 
+subroutine exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, & 
                                            ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
 
 ! Compute the exchange potential 
@@ -52,28 +52,29 @@ subroutine unrestricted_exchange_potential(rung,DFA,LDA_centered,nEns,wEns,nCC,a
 
     case(1) 
 
-      call unrestricted_lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,&
+      call lda_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,rho,&
                                                Cx_choice,doNcentered,Fx)
 
 !   GGA functionals
 
     case(2) 
 
-      call unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
+                                  Cx_choice,Fx)
 
 !   MGGA functionals
 
     case(3) 
 
-      call unrestricted_mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call mgga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
 !   Hybrid functionals
 
     case(4) 
 
-      call unrestricted_hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
+      call hybrid_exchange_potential(DFA,LDA_centered,nEns,wEns,nCC,aCC,nGrid,weight,nBas,P, &
                                                   ERI,AO,dAO,rho,drho,Cx_choice,doNcentered,Fx,FxHF)
 
   end select
 
-end subroutine unrestricted_exchange_potential
+end subroutine exchange_potential

src/eDFT/fock_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
+subroutine fock_exchange_energy(nBas,P,Fx,Ex)
 
 ! Compute the (exact) Fock exchange energy
 
@@ -22,4 +22,4 @@ subroutine unrestricted_fock_exchange_energy(nBas,P,Fx,Ex)
 
   Ex = 0.5d0*trace_matrix(nBas,matmul(P,Fx))
 
-end subroutine unrestricted_fock_exchange_energy
+end subroutine fock_exchange_energy

src/eDFT/fock_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
+subroutine fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,Ex)
 
 ! Compute the HF individual energy in the unrestricted formalism
 
@@ -32,7 +32,7 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E
 
   do ispin=1,nspin
 
-    call unrestricted_fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
+    call fock_exchange_potential(nBas,Pw(:,:,ispin),ERI,Fx(:,:,ispin))
 
     LZx(ispin) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,ispin),Fx(:,:,ispin)))
 
@@ -43,4 +43,4 @@ subroutine unrestricted_fock_exchange_individual_energy(nBas,nEns,Pw,P,ERI,LZx,E
   end do
 
 
-end subroutine unrestricted_fock_exchange_individual_energy
+end subroutine fock_exchange_individual_energy

src/eDFT/fock_exchange_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx)
+subroutine fock_exchange_potential(nBas,P,ERI,Fx)
 
 ! Compute the Fock exchange potential
 
@@ -31,4 +31,4 @@ subroutine unrestricted_fock_exchange_potential(nBas,P,ERI,Fx)
     enddo
   enddo
 
-end subroutine unrestricted_fock_exchange_potential
+end subroutine fock_exchange_potential

src/eDFT/gga_correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+subroutine gga_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 ! Compute the correlation GGA part of the derivative discontinuity
 
@@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_derivative_discontinuity(DFA,nEns,wEns,n
 
   end select
  
-end subroutine unrestricted_gga_correlation_derivative_discontinuity
+end subroutine gga_correlation_derivative_discontinuity

src/eDFT/gga_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+subroutine gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 ! Compute unrestricted GGA correlation energy
 
@@ -28,11 +28,11 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
 
     case (1)
 
-      call ULYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+      call LYP_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
     case (2)
 
-      call UPBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
+      call PBE_gga_correlation_energy(nGrid,weight,rho,drho,Ec)
 
     case default
 
@@ -41,4 +41,4 @@ subroutine unrestricted_gga_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,dr
 
   end select
 
-end subroutine unrestricted_gga_correlation_energy
+end subroutine gga_correlation_energy

src/eDFT/gga_correlation_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+subroutine gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
 ! Compute unrestricted GGA correlation potential
 
@@ -30,11 +30,11 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
 
     case (1)
 
-      call ULYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call LYP_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
     case (2)
 
-      call UPBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
+      call PBE_gga_correlation_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fc)
 
     case default
 
@@ -43,4 +43,4 @@ subroutine unrestricted_gga_correlation_potential(DFA,nEns,wEns,nGrid,weight,nBa
 
   end select
 
-end subroutine unrestricted_gga_correlation_potential
+end subroutine gga_correlation_potential

src/eDFT/gga_exchange_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
+subroutine gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,drhow,ExDD)
 
 ! Compute the exchange GGA part of the derivative discontinuity
 
@@ -45,4 +45,4 @@ subroutine unrestricted_gga_exchange_derivative_discontinuity(DFA,nEns,wEns,nGri
 
   end select
  
-end subroutine unrestricted_gga_exchange_derivative_discontinuity
+end subroutine gga_exchange_derivative_discontinuity

src/eDFT/gga_exchange_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ex)
+subroutine gga_exchange_energy(DFA,nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,Cx_choice,Ex)
 
 ! Select GGA exchange functional for energy calculation
 
@@ -11,11 +11,15 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
   integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  integer,intent(in)            :: nCC
+  double precision,intent(in)   :: aCC(nCC,nEns-1)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   double precision,intent(in)   :: rho(nGrid)
+  integer,intent(in)            :: Cx_choice
   double precision,intent(in)   :: drho(ncart,nGrid)
 
+
 ! Output variables
 
   double precision              :: Ex
@@ -24,15 +28,20 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
 
     case (1)
 
-      call UG96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+      call G96_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
     case (2)
 
-      call UB88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+      call B88_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
 
     case (3)
 
-      call UPBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+      call PBE_gga_exchange_energy(nGrid,weight,rho,drho,Ex)
+
+    case (4)
+
+      call CC_B88_gga_exchange_energy(nEns,wEns,nCC,aCC,nGrid,weight,rho,drho,&
+                                      Cx_choice,Ex)
 
     case default
 
@@ -41,4 +50,4 @@ subroutine unrestricted_gga_exchange_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,
 
   end select
 
-end subroutine unrestricted_gga_exchange_energy
+end subroutine gga_exchange_energy

src/eDFT/gga_exchange_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
+subroutine gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weight,rhow,drhow,rho,drho,LZx,Ex)
 
 ! Compute GGA exchange energy for individual states
 
@@ -33,4 +33,4 @@ subroutine unrestricted_gga_exchange_individual_energy(DFA,nEns,wEns,nGrid,weigh
 
   end select
 
-end subroutine unrestricted_gga_exchange_individual_energy
+end subroutine gga_exchange_individual_energy

src/eDFT/gga_exchange_potential.f90

@@ -1,4 +1,5 @@
-subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+subroutine gga_exchange_potential(DFA,nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,&
+                                  rho,drho,Cx_choice,Fx)
 
 ! Select GGA exchange functional for potential calculation
 
@@ -10,6 +11,8 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
   integer,intent(in)            :: DFA
   integer,intent(in)            :: nEns
   double precision,intent(in)   :: wEns(nEns)
+  integer,intent(in)            :: nCC
+  double precision,intent(in)   :: aCC(nCC,nEns-1)
   integer,intent(in)            :: nGrid
   double precision,intent(in)   :: weight(nGrid)
   integer,intent(in)            :: nBas
@@ -17,6 +20,7 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
   double precision,intent(in)   :: dAO(3,nBas,nGrid)
   double precision,intent(in)   :: rho(nGrid)
   double precision,intent(in)   :: drho(3,nGrid)
+  integer,intent(in)            :: Cx_choice
 
 ! Output variables
 
@@ -28,15 +32,20 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
 
     case (1)
 
-      call UG96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call G96_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
       
     case (2)
     
-      call UB88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call B88_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
 
     case (3)
     
-      call UPBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+      call PBE_gga_exchange_potential(nGrid,weight,nBas,AO,dAO,rho,drho,Fx)
+
+    case (4)
+
+      call CC_B88_gga_exchange_potential(nEns,wEns,nCC,aCC,nGrid,weight,nBas,AO,dAO,rho,drho,&
+                                         Cx_choice,Fx)
 
     case default
 
@@ -45,4 +54,4 @@ subroutine unrestricted_gga_exchange_potential(DFA,nEns,wEns,nGrid,weight,nBas,A
 
   end select
 
-end subroutine unrestricted_gga_exchange_potential
+end subroutine gga_exchange_potential

src/eDFT/hartree_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hartree_energy(nBas,P,J,EH)
+subroutine hartree_energy(nBas,P,J,EH)
 
 ! Compute the unrestricted version of the Hartree energy
 
@@ -26,4 +26,4 @@ subroutine unrestricted_hartree_energy(nBas,P,J,EH)
         + 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,1)))
   EH(3) = 0.5d0*trace_matrix(nBas,matmul(P(:,:,2),J(:,:,2)))
 
-end subroutine unrestricted_hartree_energy
+end subroutine hartree_energy

src/eDFT/hartree_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
+subroutine hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
 
 ! Compute the hartree contribution to the individual energies
 
@@ -35,7 +35,7 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
   EH(:,:) = 0.d0
 
   do ispin=1,nspin
-    call unrestricted_hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
+    call hartree_potential(nBas,Pw(:,:,ispin),ERI,J(:,:,ispin))
   end do
 
   LZH(1) = - 0.5d0*trace_matrix(nBas,matmul(Pw(:,:,1),J(:,:,1)))
@@ -52,4 +52,4 @@ subroutine unrestricted_hartree_individual_energy(nBas,nEns,Pw,P,ERI,LZH,EH)
 
   end do
 
-end subroutine unrestricted_hartree_individual_energy
+end subroutine hartree_individual_energy

src/eDFT/hartree_potential.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
+subroutine hartree_potential(nBas,P,ERI,J)
 
 ! Compute the unrestricted version of the Hartree potential 
 
@@ -30,4 +30,4 @@ subroutine unrestricted_hartree_potential(nBas,P,ERI,J)
   enddo
 
 
-end subroutine unrestricted_hartree_potential
+end subroutine hartree_potential

src/eDFT/hybrid_correlation_derivative_discontinuity.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
+subroutine hybrid_correlation_derivative_discontinuity(DFA,nEns,wEns,nGrid,weight,rhow,Ec)
 
 ! Compute the correlation hybrid part of the derivative discontinuity
 
@@ -43,4 +43,4 @@ subroutine unrestricted_hybrid_correlation_derivative_discontinuity(DFA,nEns,wEn
 
   end select
  
-end subroutine unrestricted_hybrid_correlation_derivative_discontinuity
+end subroutine hybrid_correlation_derivative_discontinuity

src/eDFT/hybrid_correlation_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
+subroutine hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
 ! Compute the unrestricted version of the correlation energy for hybrid functionals
 
@@ -35,18 +35,18 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
 
       aC = 0.81d0
 
-      call unrestricted_lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
+      call lda_correlation_energy(3,nEns,wEns,nGrid,weight,rho,EcLDA)
-      call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
+      call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,EcGGA)
 
       Ec(:) = EcLDA(:) + aC*(EcGGA(:) - EcLDA(:)) 
 
     case(3) 
 
-      call unrestricted_gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call gga_correlation_energy(1,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
     case(4) 
 
-      call unrestricted_gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
+      call gga_correlation_energy(2,nEns,wEns,nGrid,weight,rho,drho,Ec)
 
     case default
   
@@ -55,4 +55,4 @@ subroutine unrestricted_hybrid_correlation_energy(DFA,nEns,wEns,nGrid,weight,rho
 
   end select
  
-end subroutine unrestricted_hybrid_correlation_energy
+end subroutine hybrid_correlation_energy

src/eDFT/hybrid_correlation_individual_energy.f90

@@ -1,4 +1,4 @@
-subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, & 
+subroutine hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid,weight, & 
                                                              rhow,drhow,rho,drho,LZc,Ec)
 
 ! Compute the hybrid correlation energy for individual states
@@ -39,4 +39,4 @@ subroutine unrestricted_hybrid_correlation_individual_energy(DFA,nEns,wEns,nGrid
 
   end select
 
-end subroutine unrestricted_hybrid_correlation_individual_energy
+end subroutine hybrid_correlation_individual_energy