From 42e74dcca8bf6b8e00cdd012a5c77ad9c4a1c4d1 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Wed, 11 Sep 2019 20:56:36 +0200
Subject: [PATCH] non-canonical CC

---
 src/QuAcK/CCSD_Ec_nc.f90 | 6 +++---
 src/QuAcK/form_cW_nc.f90 | 2 +-
 src/QuAcK/form_r1_nc.f90 | 2 +-
 3 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/src/QuAcK/CCSD_Ec_nc.f90 b/src/QuAcK/CCSD_Ec_nc.f90
index f55f48f..033ae32 100644
--- a/src/QuAcK/CCSD_Ec_nc.f90
+++ b/src/QuAcK/CCSD_Ec_nc.f90
@@ -30,7 +30,7 @@ subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD)
 ! Singles contribution
 
   do i=1,nO
-      do a=1,nO
+      do a=1,nV
      
       EcCCSD = EcCCSD + Fov(i,a)*t1(i,a)
 
@@ -41,8 +41,8 @@ subroutine CCSD_Ec_nc(nO,nV,t1,t2,Fov,OOVV,EcCCSD)
 
   do i=1,nO
     do j=1,nO
-      do a=1,nO
-        do b=1,nO
+      do a=1,nV
+        do b=1,nV
      
           EcCCSD = EcCCSD                              & 
                  + 0.5d0*OOVV(i,j,a,b)*t1(i,a)*t1(j,b) &
diff --git a/src/QuAcK/form_cW_nc.f90 b/src/QuAcK/form_cW_nc.f90
index 9c0c2a2..e9a2d11 100644
--- a/src/QuAcK/form_cW_nc.f90
+++ b/src/QuAcK/form_cW_nc.f90
@@ -77,7 +77,7 @@ subroutine form_cW_nc(nO,nV,t1,t2,tau,OOOO,OOOV,OOVO,OOVV,OVVO,OVVV,VOVV,VVVV,cW
           do n=1,nO
             do f=1,nV
               cWovvo(m,b,e,j) = cWovvo(m,b,e,j) &
-                              - ( 0.5d0*t2(j,n,f,b) - t1(j,f)*t1(n,b) )*OOVV(m,n,e,f)
+                              - ( 0.5d0*t2(j,n,f,b) + t1(j,f)*t1(n,b) )*OOVV(m,n,e,f)
             end do
           end do
 
diff --git a/src/QuAcK/form_r1_nc.f90 b/src/QuAcK/form_r1_nc.f90
index 5b1337d..f7a180e 100644
--- a/src/QuAcK/form_r1_nc.f90
+++ b/src/QuAcK/form_r1_nc.f90
@@ -37,7 +37,7 @@ subroutine form_r1_nc(nO,nV,t1,t2,delta_ov,Fov,cFoo,cFov,cFvv,OOVO,OVOV,OVVV,r1)
     do a=1,nV
 
       do e=1,nV
-        r1(i,a) = r1(i,a) + t1(i,e)*cFvv(e,a)
+        r1(i,a) = r1(i,a) + t1(i,e)*cFvv(a,e)
       end do
 
       do m=1,nO