From 5fa70be11e6c3fc68c35b75b55a80b61f4588c71 Mon Sep 17 00:00:00 2001
From: pfloos <pierrefrancois.loos@gmail.com>
Date: Tue, 17 Sep 2024 09:10:16 +0200
Subject: [PATCH] ok with ccGW

---
 src/GW/RGW.f90     |  6 +++---
 src/GW/ccRG0W0.f90 | 46 ++++++++++++++++++++++++----------------------
 2 files changed, 27 insertions(+), 25 deletions(-)

diff --git a/src/GW/RGW.f90 b/src/GW/RGW.f90
index 852c5d4..9b78b0c 100644
--- a/src/GW/RGW.f90
+++ b/src/GW/RGW.f90
@@ -161,12 +161,12 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
 ! Perform CC-based G0W0 calculation
 !------------------------------------------------------------------------
 
-  doccG0W0 = .false.
+  doccG0W0 = .true.
 
   if(doccG0W0) then
     
     call wall_time(start_GW)
-!   call ccRG0W0(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
+    call ccRG0W0(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
     call ccRG0W0_mat(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI_MO,ENuc,ERHF,eHF)
     call wall_time(end_GW)
   
@@ -181,7 +181,7 @@ subroutine RGW(dotest,doG0W0,doevGW,doqsGW,doufG0W0,doufGW,maxSCF,thresh,max_dii
 ! Perform CC-based GW calculation
 !------------------------------------------------------------------------
 
-  doccGW = .true.
+  doccGW = .false.
 
   if(doccGW) then
     
diff --git a/src/GW/ccRG0W0.f90 b/src/GW/ccRG0W0.f90
index 6370d5e..1376672 100644
--- a/src/GW/ccRG0W0.f90
+++ b/src/GW/ccRG0W0.f90
@@ -93,6 +93,30 @@ subroutine ccRG0W0(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
     t_2h1p(:,:,:) = 0d0
     t_2p1h(:,:,:) = 0d0
  
+    ! Compute energy differences
+  
+    do i=nC+1,nO
+      do j=nC+1,nO
+        do a=1,nV-nR
+  
+          delta_2h1p(i,j,a) = eHF(i) + eHF(j) - eHF(nO+a) - eHF(p)
+  
+        end do
+      end do
+    end do
+  
+    do i=nC+1,nO
+      do a=1,nV-nR
+        do b=1,nV-nR
+  
+          delta_2p1h(i,a,b) = eHF(nO+a) + eHF(nO+b) - eHF(i) - eHF(p)
+  
+        end do
+      end do
+    end do
+
+    ! Compute V2h1p and V2p1h
+
     do k=nC+1,nO
       do l=nC+1,nO
         do c=1,nV-nR
@@ -131,28 +155,6 @@ subroutine ccRG0W0(maxSCF,thresh,nBas,nOrb,nC,nO,nV,nR,ERI,ENuc,ERHF,eHF)
  
       nSCF = nSCF + 1
  
-      ! Compute energy differences
-  
-      do i=nC+1,nO
-        do j=nC+1,nO
-          do a=1,nV-nR
-  
-            delta_2h1p(i,j,a) = eHF(i) + eHF(j) - eHF(nO+a) - eGW(p)
-  
-          end do
-        end do
-      end do
-  
-      do i=nC+1,nO
-        do a=1,nV-nR
-          do b=1,nV-nR
-  
-            delta_2p1h(i,a,b) = eHF(nO+a) + eHF(nO+b) - eHF(i) - eGW(p)
-  
-          end do
-        end do
-      end do
-
       !  Compute intermediates
  
       x_2h1p = 0d0