working in CCGW

src/GW/CCG0W0.f90

@@ -0,0 +1,353 @@
+subroutine CCG0W0(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
+
+! CC-based GW module
+
+  implicit none
+  include 'parameters.h'
+
+! Input variables
+
+  integer,intent(in)            :: maxSCF
+  double precision,intent(in)   :: thresh
+
+  integer,intent(in)            :: nBas
+  integer,intent(in)            :: nOrb
+  integer,intent(in)            :: nC
+  integer,intent(in)            :: nO
+  integer,intent(in)            :: nV
+  integer,intent(in)            :: nR
+  double precision,intent(in)   :: ENuc
+  double precision,intent(in)   :: ERHF
+  double precision,intent(in)   :: eHF(nOrb)
+  double precision,intent(in)   :: ERI(nOrb,nOrb,nOrb,nOrb)
+
+! Local variables
+
+  integer                       :: p,q
+  integer                       :: i,j,k,l
+  integer                       :: a,b,c,d
+
+  integer                       :: nSCF
+  double precision              :: Conv
+
+  double precision,allocatable  :: OVVO(:,:,:,:)
+  double precision,allocatable  :: VOOV(:,:,:,:)
+
+  double precision,allocatable  :: delta_2h1p(:,:,:,:)
+  double precision,allocatable  :: delta_2p1h(:,:,:,:)
+
+  double precision,allocatable  :: V_2h1p(:,:,:,:)
+  double precision,allocatable  :: V_2p1h(:,:,:,:)
+
+  double precision,allocatable  :: r_2h1p(:,:,:,:)
+  double precision,allocatable  :: r_2p1h(:,:,:,:)
+
+  double precision,allocatable  :: t_2h1p(:,:,:,:)
+  double precision,allocatable  :: t_2p1h(:,:,:,:)
+
+  double precision,allocatable  :: x_2h1p(:,:)
+  double precision,allocatable  :: x_2p1h(:,:)
+
+  double precision,allocatable  :: eGW(:)
+  double precision,allocatable  :: SigGW(:,:)
+  double precision,allocatable  :: cGW(:,:)
+  double precision,allocatable  :: Z(:)
+
+  integer,allocatable           :: order(:)
+
+! Hello world
+
+  write(*,*)
+  write(*,*)'*****************************'
+  write(*,*)'* CC-based G0W0 Calculation *'
+  write(*,*)'*****************************'
+  write(*,*)
+
+! Create integral batches
+
+  allocate(OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV))
+
+  OVVO(:,:,:,:) = ERI(   1:nO   ,nO+1:nOrb,nO+1:nOrb,   1:nO  )
+  VOOV(:,:,:,:) = ERI(nO+1:nOrb ,   1:nO  ,   1:nO  ,nO+1:nOrb)
+ 
+! Form energy denominator and guess amplitudes
+
+  allocate(delta_2h1p(nO,nO,nV,nOrb),delta_2p1h(nO,nV,nV,nOrb))
+  allocate(V_2h1p(nOrb,nO,nO,nV),V_2p1h(nOrb,nO,nV,nV))
+  allocate(t_2h1p(nO,nO,nV,nOrb),t_2p1h(nO,nV,nV,nOrb))
+  allocate(x_2h1p(nOrb,nOrb),x_2p1h(nOrb,nOrb))
+
+  do k=nC+1,nO
+    do l=nC+1,nO
+      do c=1,nV-nR
+        do p=nC+1,nOrb-nR
+
+          V_2h1p(p,k,l,c) = sqrt(2d0)*ERI(p,nO+c,k,l)
+
+        end do
+      end do
+    end do
+  end do
+
+  do k=nC+1,nO
+    do c=1,nV-nR
+      do d=1,nV-nR
+        do p=nC+1,nOrb-nR
+
+          V_2p1h(p,k,c,d) = sqrt(2d0)*ERI(p,k,nO+d,nO+c)
+
+        end do
+      end do
+    end do
+  end do
+
+! Initialization
+
+  allocate(r_2h1p(nO,nO,nV,nOrb),r_2p1h(nO,nV,nV,nOrb))
+  allocate(eGW(nOrb),SigGW(nOrb,nOrb),cGW(nOrb,nOrb),Z(nOrb))
+  allocate(order(nOrb))
+
+  Conv   = 1d0
+  nSCF   =  0
+  eGW(:) = eHF(:)
+
+  t_2h1p(:,:,:,:) = 0d0
+  t_2p1h(:,:,:,:) = 0d0
+
+!------------------------------------------------------------------------
+! Main SCF loop
+!------------------------------------------------------------------------
+  write(*,*)
+  write(*,*)'----------------------------------------------'
+  write(*,*)'| CCGW calculation                           |'
+  write(*,*)'----------------------------------------------'
+  write(*,'(1X,A1,1X,A3,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X,A10,1X,A1,1X)') &
+            '|','#','|','HOMO','|','LUMO','|','Conv','|'
+  write(*,*)'----------------------------------------------'
+
+  do while(Conv > thresh .and. nSCF < maxSCF)
+
+   ! Increment 
+
+    nSCF = nSCF + 1
+
+    ! Compute energy differences
+
+    do i=nC+1,nO
+      do j=nC+1,nO
+        do a=1,nV-nR
+          do p=nC+1,nOrb-nR
+ 
+            delta_2h1p(i,j,a,p) = eGW(i) + eGW(j) - eGW(nO+a) - eHF(p)
+ 
+          end do
+        end do
+      end do
+    end do
+
+    do i=nC+1,nO
+      do a=1,nV-nR
+        do b=1,nV-nR
+          do p=nC+1,nOrb-nR
+ 
+            delta_2p1h(i,a,b,p) = eGW(nO+a) + eGW(nO+b) - eGW(i) - eHF(p)
+ 
+          end do
+        end do
+      end do
+    end do
+
+    !  Compute intermediates
+
+    x_2h1p(:,:) = 0d0 
+
+    do p=nC+1,nOrb-nR
+      do q=nC+1,nOrb-nR
+
+        do k=nC+1,nO
+          do l=nC+1,nO
+            do c=1,nV-nR
+      
+              x_2h1p(p,q) = x_2h1p(p,q) + V_2h1p(q,k,l,c)*t_2h1p(k,l,c,p)
+      
+            end do
+          end do
+        end do
+
+      end do
+    end do
+   
+    x_2p1h(:,:) = 0d0 
+
+    do p=nC+1,nOrb-nR
+      do q=nC+1,nOrb-nR
+
+        do k=nC+1,nO
+          do c=1,nV-nR
+            do d=1,nV-nR
+      
+              x_2p1h(p,q) = x_2p1h(p,q) + V_2p1h(q,k,c,d)*t_2p1h(k,c,d,p)
+     
+          end do
+        end do
+      end do
+
+      end do
+    end do
+   
+    ! Compute residual for 2h1p sector
+
+    do i=nC+1,nO
+      do j=nC+1,nO
+        do a=1,nV-nR
+
+          do p=nC+1,nOrb-nR
+
+            r_2h1p(i,j,a,p) = V_2h1p(p,i,j,a) + delta_2h1p(i,j,a,p)*t_2h1p(i,j,a,p)
+
+            do k=nC+1,nO
+              do c=1,nV-nR
+
+                r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - 2d0*OVVO(j,c,a,k)*t_2h1p(i,k,c,p)
+
+              end do
+            end do
+
+            do q=nC+1,nOrb-nR
+
+              r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - t_2h1p(i,j,a,q)*x_2h1p(p,q) - t_2h1p(i,j,a,q)*x_2p1h(p,q)
+
+            end do
+ 
+          end do
+
+        end do
+      end do
+    end do
+
+    ! Compute residual for 2p1h sector
+
+    do i=nC+1,nO
+      do a=1,nV-nR
+        do b=1,nV-nR
+
+          do p=nC+1,nOrb-nR
+
+            r_2p1h(i,a,b,p) = V_2p1h(p,i,a,b) + delta_2p1h(i,a,b,p)*t_2p1h(i,a,b,p)
+
+            do k=nC+1,nO
+              do c=1,nV-nR
+
+                r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) + 2d0*VOOV(a,k,i,c)*t_2p1h(k,c,b,p)
+
+              end do
+            end do
+
+            do q=nC+1,nOrb-nR
+
+              r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) - t_2p1h(i,a,b,q)*x_2h1p(p,q) - t_2p1h(i,a,b,q)*x_2p1h(p,q)
+
+            end do
+ 
+          end do
+
+        end do
+      end do
+    end do
+ 
+    !  Check convergence 
+
+    Conv = max(maxval(abs(r_2h1p)),maxval(abs(r_2p1h)))
+  
+    ! Update amplitudes
+
+    t_2h1p(:,:,:,:) = t_2h1p(:,:,:,:) - r_2h1p(:,:,:,:)/delta_2h1p(:,:,:,:)
+    t_2p1h(:,:,:,:) = t_2p1h(:,:,:,:) - r_2p1h(:,:,:,:)/delta_2p1h(:,:,:,:)
+
+    ! Compute self-energy
+
+    SigGW(:,:) = 0d0
+
+    do p=nC+1,nOrb-nR
+
+      SigGW(p,p) = SigGW(p,p) + eHF(p)
+
+      do q=nC+1,nOrb-nR
+
+        do i=nC+1,nO
+          do j=nC+1,nO
+            do a=1,nV-nR
+
+              SigGW(p,q) = SigGW(p,q) + V_2h1p(p,i,j,a)*t_2h1p(i,j,a,q)
+ 
+            end do
+          end do
+        end do
+
+        do i=nC+1,nO
+          do a=1,nV-nR
+            do b=1,nV-nR
+
+              SigGW(p,q) = SigGW(p,q) + V_2p1h(p,i,a,b)*t_2p1h(i,a,b,q)
+ 
+            end do
+          end do
+        end do
+
+      end do
+    end do
+
+    !  Diagonalize non-Hermitian matrix
+
+    call diagonalize_general_matrix(nOrb,SigGW,eGW,cGW)
+
+    do p=1,nOrb
+      order(p) = p
+    end do
+
+    call quick_sort(eGW,order,nOrb)
+    call set_order(cGW,order,nOrb,nOrb)
+
+    ! Renormalization factor
+
+    Z(:) = 1d0
+
+    ! Dump results
+
+    write(*,'(1X,A1,1X,I3,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X,F10.6,1X,A1,1X)') &
+      '|',nSCF,'|',eGW(nO)*HaToeV,'|',eGW(nO+1)*HaToeV,'|',Conv,'|'
+
+  end do
+  write(*,*)'----------------------------------------------'
+!------------------------------------------------------------------------
+! End of SCF loop
+!------------------------------------------------------------------------
+
+! Did it actually converge?
+
+  if(nSCF == maxSCF) then
+
+    write(*,*)
+    write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
+    write(*,*)'                 Convergence failed                 '
+    write(*,*)'!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!'
+    write(*,*)
+
+    stop
+
+  end if
+
+  write(*,*)'-------------------------------------------------------------------------------'
+  write(*,*)'  CCGW calculation  '
+  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)') &
+            '|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
+  write(*,*)'-------------------------------------------------------------------------------'
+
+  do p=1,nOrb
+    write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
+    '|',p,'|',eHF(p)*HaToeV,'|',(eGW(p)-eHF(p))*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
+  end do
+  write(*,*)'-------------------------------------------------------------------------------'
+
+end subroutine 

src/GW/CCGW.f90

@@ -1,4 +1,4 @@
-subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
+subroutine CCGW(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
 
 ! CC-based GW module
 
@@ -11,14 +11,15 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
   double precision,intent(in)   :: thresh
 
   integer,intent(in)            :: nBas
+  integer,intent(in)            :: nOrb
   integer,intent(in)            :: nC
   integer,intent(in)            :: nO
   integer,intent(in)            :: nV
   integer,intent(in)            :: nR
   double precision,intent(in)   :: ENuc
   double precision,intent(in)   :: ERHF
-  double precision,intent(in)   :: e(nBas)
+  double precision,intent(in)   :: eHF(nOrb)
-  double precision,intent(in)   :: ERI(nBas,nBas,nBas,nBas)
+  double precision,intent(in)   :: ERI(nOrb,nOrb,nOrb,nOrb)
 
 ! Local variables
 
@@ -57,43 +58,43 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
 ! Hello world
 
   write(*,*)
-  write(*,*)'*****************************'
+  write(*,*)'***************************'
-  write(*,*)'|     CCGW calculation      |'
+  write(*,*)'* CC-based GW Calculation *'
-  write(*,*)'*****************************'
+  write(*,*)'***************************'
   write(*,*)
 
 ! Create integral batches
 
   allocate(OVVO(nO,nV,nV,nO),VOOV(nV,nO,nO,nV))
 
-  OVVO(:,:,:,:) = ERI(   1:nO   ,nO+1:nBas,nO+1:nBas,   1:nO  )
+  OVVO(:,:,:,:) = ERI(   1:nO   ,nO+1:nOrb,nO+1:nOrb,   1:nO  )
-  VOOV(:,:,:,:) = ERI(nO+1:nBas ,   1:nO  ,   1:nO  ,nO+1:nBas)
+  VOOV(:,:,:,:) = ERI(nO+1:nOrb ,   1:nO  ,   1:nO  ,nO+1:nOrb)
  
 ! Form energy denominator and guess amplitudes
 
-  allocate(delta_2h1p(nO,nO,nV,nBas),delta_2p1h(nO,nV,nV,nBas))
+  allocate(delta_2h1p(nO,nO,nV,nOrb),delta_2p1h(nO,nV,nV,nOrb))
-  allocate(V_2h1p(nBas,nO,nO,nV),V_2p1h(nBas,nO,nV,nV))
+  allocate(V_2h1p(nOrb,nO,nO,nV),V_2p1h(nOrb,nO,nV,nV))
-  allocate(t_2h1p(nO,nO,nV,nBas),t_2p1h(nO,nV,nV,nBas))
+  allocate(t_2h1p(nO,nO,nV,nOrb),t_2p1h(nO,nV,nV,nOrb))
-  allocate(x_2h1p(nBas,nBas),x_2p1h(nBas,nBas))
+  allocate(x_2h1p(nOrb,nOrb),x_2p1h(nOrb,nOrb))
 
-  do i=nC+1,nO
+  do k=nC+1,nO
-    do j=nC+1,nO
+    do l=nC+1,nO
-      do a=1,nV-nR
+      do c=1,nV-nR
-        do p=nC+1,nBas-nR
+        do p=nC+1,nOrb-nR
 
-          V_2h1p(p,i,j,a) = sqrt(2d0)*ERI(p,nO+a,i,j)
+          V_2h1p(p,k,l,c) = sqrt(2d0)*ERI(p,nO+c,k,l)
 
         end do
       end do
     end do
   end do
 
-  do i=nC+1,nO
+  do k=nC+1,nO
-    do a=1,nV-nR
+    do c=1,nV-nR
-      do b=1,nV-nR
+      do d=1,nV-nR
-        do p=nC+1,nBas-nR
+        do p=nC+1,nOrb-nR
 
-          V_2p1h(p,i,a,b) = sqrt(2d0)*ERI(p,i,nO+b,nO+a)
+          V_2p1h(p,k,c,d) = sqrt(2d0)*ERI(p,k,nO+d,nO+c)
 
         end do
       end do
@@ -102,13 +103,13 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
 
 ! Initialization
 
-  allocate(r_2h1p(nO,nO,nV,nBas),r_2p1h(nO,nV,nV,nBas))
+  allocate(r_2h1p(nO,nO,nV,nOrb),r_2p1h(nO,nV,nV,nOrb))
-  allocate(eGW(nBas),SigGW(nBas,nBas),cGW(nBas,nBas),Z(nBas))
+  allocate(eGW(nOrb),SigGW(nOrb,nOrb),cGW(nOrb,nOrb),Z(nOrb))
-  allocate(order(nBas))
+  allocate(order(nOrb))
 
   Conv   = 1d0
   nSCF   =  0
-  eGW(:) = e(:)
+  eGW(:) = eHF(:)
 
   t_2h1p(:,:,:,:) = 0d0
   t_2p1h(:,:,:,:) = 0d0
@@ -135,9 +136,9 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
     do i=nC+1,nO
       do j=nC+1,nO
         do a=1,nV-nR
-          do p=nC+1,nBas-nR
+          do p=nC+1,nOrb-nR
  
-            delta_2h1p(i,j,a,p) = eGW(i) + eGW(j) - eGW(nO+a) - e(p)
+            delta_2h1p(i,j,a,p) = eGW(i) + eGW(j) - eGW(nO+a) - eHF(p)
  
           end do
         end do
@@ -147,9 +148,9 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
     do i=nC+1,nO
       do a=1,nV-nR
         do b=1,nV-nR
-          do p=nC+1,nBas-nR
+          do p=nC+1,nOrb-nR
  
-            delta_2p1h(i,a,b,p) = eGW(nO+a) + eGW(nO+b) - eGW(i) - e(p)
+            delta_2p1h(i,a,b,p) = eGW(nO+a) + eGW(nO+b) - eGW(i) - eHF(p)
  
           end do
         end do
@@ -160,8 +161,8 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
 
     x_2h1p(:,:) = 0d0 
 
-    do p=nC+1,nBas-nR
+    do p=nC+1,nOrb-nR
-      do q=nC+1,nBas-nR
+      do q=nC+1,nOrb-nR
 
         do k=nC+1,nO
           do l=nC+1,nO
@@ -178,8 +179,8 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
    
     x_2p1h(:,:) = 0d0 
 
-    do p=nC+1,nBas-nR
+    do p=nC+1,nOrb-nR
-      do q=nC+1,nBas-nR
+      do q=nC+1,nOrb-nR
 
         do k=nC+1,nO
           do c=1,nV-nR
@@ -200,7 +201,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
       do j=nC+1,nO
         do a=1,nV-nR
 
-          do p=nC+1,nBas-nR
+          do p=nC+1,nOrb-nR
 
             r_2h1p(i,j,a,p) = V_2h1p(p,i,j,a) + delta_2h1p(i,j,a,p)*t_2h1p(i,j,a,p)
 
@@ -212,7 +213,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
               end do
             end do
 
-            do q=nC+1,nBas-nR
+            do q=nC+1,nOrb-nR
 
               r_2h1p(i,j,a,p) = r_2h1p(i,j,a,p) - t_2h1p(i,j,a,q)*x_2h1p(p,q) - t_2h1p(i,j,a,q)*x_2p1h(p,q)
 
@@ -230,7 +231,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
       do a=1,nV-nR
         do b=1,nV-nR
 
-          do p=nC+1,nBas-nR
+          do p=nC+1,nOrb-nR
 
             r_2p1h(i,a,b,p) = V_2p1h(p,i,a,b) + delta_2p1h(i,a,b,p)*t_2p1h(i,a,b,p)
 
@@ -242,7 +243,7 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
               end do
             end do
 
-            do q=nC+1,nBas-nR
+            do q=nC+1,nOrb-nR
 
               r_2p1h(i,a,b,p) = r_2p1h(i,a,b,p) - t_2p1h(i,a,b,q)*x_2h1p(p,q) - t_2p1h(i,a,b,q)*x_2p1h(p,q)
 
@@ -267,11 +268,11 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
 
     SigGW(:,:) = 0d0
 
-    do p=nC+1,nBas-nR
+    do p=nC+1,nOrb-nR
 
-      SigGW(p,p) = SigGW(p,p) + e(p)
+      SigGW(p,p) = SigGW(p,p) + eHF(p)
 
-      do q=nC+1,nBas-nR
+      do q=nC+1,nOrb-nR
 
         do i=nC+1,nO
           do j=nC+1,nO
@@ -298,14 +299,14 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
 
     !  Diagonalize non-Hermitian matrix
 
-    call diagonalize_general_matrix(nBas,SigGW,eGW,cGW)
+    call diagonalize_general_matrix(nOrb,SigGW,eGW,cGW)
 
-    do p=1,nBas
+    do p=1,nOrb
       order(p) = p
     end do
 
-    call quick_sort(eGW,order,nBas)
+    call quick_sort(eGW,order,nOrb)
-    call set_order(cGW,order,nBas,nBas)
+    call set_order(cGW,order,nOrb,nOrb)
 
     ! Renormalization factor
 
@@ -343,9 +344,9 @@ subroutine CCGW(maxSCF,thresh,nBas,nC,nO,nV,nR,ERI,ENuc,ERHF,e)
             '|','#','|','e_HF (eV)','|','Sig_c (eV)','|','Z','|','e_QP (eV)','|'
   write(*,*)'-------------------------------------------------------------------------------'
 
-  do p=1,nBas
+  do p=1,nOrb
     write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
-    '|',p,'|',e(p)*HaToeV,'|',(eGW(p)-e(p))*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
+    '|',p,'|',eHF(p)*HaToeV,'|',(eGW(p)-eHF(p))*HaToeV,'|',Z(p),'|',eGW(p)*HaToeV,'|'
   end do
   write(*,*)'-------------------------------------------------------------------------------'
 

src/GW/RGW.f90

@@ -68,8 +68,10 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
 
   double precision              :: start_GW     ,end_GW       ,t_GW
 
+  logical                       :: doCCGW
+
 !------------------------------------------------------------------------
-! Perform G0W0 calculatiom
+! Perform G0W0 calculation
 !------------------------------------------------------------------------
 
   if(doG0W0) then
@@ -122,7 +124,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
   end if
 
 !------------------------------------------------------------------------
-! Perform ufG0W0 calculatiom
+! Perform ufG0W0 calculation
 !------------------------------------------------------------------------
 
   if(doufG0W0) then
@@ -139,7 +141,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
   end if
 
 !------------------------------------------------------------------------
-! Perform ufGW calculatiom
+! Perform ufGW calculation
 !------------------------------------------------------------------------
 
   if(doufGW) then
@@ -155,4 +157,41 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
 
   end if
 
+!------------------------------------------------------------------------
+! Perform CC-based G0W0 calculation
+!------------------------------------------------------------------------
+
+  doCCGW = .false.
+
+  if(doCCGW) then
+    
+    call wall_time(start_GW)
+    call CCG0W0(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
+    call wall_time(end_GW)
+  
+    t_GW = end_GW - start_GW
+    write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufGW = ',t_GW,' seconds'
+    write(*,*)
+
+  end if
+
+
+!------------------------------------------------------------------------
+! Perform CC-based GW calculation
+!------------------------------------------------------------------------
+
+  doCCGW = .false.
+
+  if(doCCGW) then
+    
+    call wall_time(start_GW)
+    call CCGW(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
+    call wall_time(end_GW)
+  
+    t_GW = end_GW - start_GW
+    write(*,'(A65,1X,F9.3,A8)') 'Total wall time for ufGW = ',t_GW,' seconds'
+    write(*,*)
+
+  end if
+
 end subroutine

src/GW/ufRGW.f90

@@ -47,7 +47,7 @@ subroutine ufRGW(dotest,TDA_W,nBas,nOrb,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   double precision,allocatable  :: XmY(:,:)
   double precision,allocatable  :: rho(:,:,:)
 
-  logical                       :: verbose = .true.
+  logical                       :: verbose = .false.
   double precision,parameter    :: cutoff1 = 0.01d0
   double precision,parameter    :: cutoff2 = 0.01d0
   double precision              :: eF