From 96bc07076f0b67e337d0772318d4fe1daec75041 Mon Sep 17 00:00:00 2001
From: 3950 <marie@olympelogin3.bullx>
Date: Mon, 27 Nov 2023 13:37:37 +0100
Subject: [PATCH] error in allocate and error in print ufGW

---
 src/GW/ufG0W0.f90 | 12 ++++++------
 src/GW/ufGW.f90   |  8 ++++----
 2 files changed, 10 insertions(+), 10 deletions(-)

diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90
index a7935ac..d17e47c 100644
--- a/src/GW/ufG0W0.f90
+++ b/src/GW/ufG0W0.f90
@@ -72,7 +72,11 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 ! Memory allocation
 
   allocate(H(nH,nH),eGW(nH),Z(nH))
-
+  
+  if (not(TDA_W)) then
+    allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
+  end if
+  
 ! Initialization
 
   dRPA = .true.
@@ -84,7 +88,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 ! Main loop over orbitals !
 !-------------------------!
 
-  do p=nO,nO
+  do p=nO-1,nO
 
     H(:,:) = 0d0
 
@@ -231,10 +235,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
       !                           !
       !---------------------------!
  
-      ! Memory allocation 
- 
-      allocate(Om(nS),Aph(nS,nS),Bph(nS,nS),XpY(nS,nS),XmY(nS,nS),rho(nBas,nBas,nS))
- 
       ! Spin manifold 
  
       ispin = 1
diff --git a/src/GW/ufGW.f90 b/src/GW/ufGW.f90
index be31c7c..51ef852 100644
--- a/src/GW/ufGW.f90
+++ b/src/GW/ufGW.f90
@@ -423,7 +423,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
               do a=nO+1,nBas-nR
                 ija = ija + 1
  
-                if(abs(H(1+ija,s)) > cutoff2)               &
+                if(abs(H(nBas+ija,s)) > cutoff2)               &
                 write(*,'(1X,A3,I3,A1,I3,A6,I3,A7,1X,F15.6,1X,F15.6)') &
                 '  (',i,',',j,') -> (',a,')      ',H(1+ija,s),H(1+ija,s)**2
          
@@ -437,7 +437,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
               do b=nO+1,nBas-nR
                 iab = iab + 1
 
-                if(abs(H(1+n2h1p+iab,s)) > cutoff2)           &
+                if(abs(H(nBas+n2h1p+iab,s)) > cutoff2)           &
                   write(*,'(1X,A7,I3,A6,I3,A1,I3,A3,1X,F15.6,1X,F15.6)') &
                   '      (',i,') -> (',a,',',b,')  ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2
                 
@@ -454,7 +454,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
             do ja=1,nS
               ija = ija + 1
  
-              if(abs(H(1+ija,s)) > cutoff2)                     &
+              if(abs(H(nBas+ija,s)) > cutoff2)                     &
               write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
               '      (',i,',',ja,')           ',H(1+ija,s),H(1+ija,s)**2
          
@@ -466,7 +466,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
             do b=nO+1,nBas-nR
               iab = iab + 1
 
-                if(abs(H(1+n2h1p+iab,s)) > cutoff2)                 &
+                if(abs(H(nBas+n2h1p+iab,s)) > cutoff2)                 &
                   write(*,'(1X,A7,I3,A1,I3,A12,1X,F15.6,1X,F15.6)') &
                   '      (',ia,',',b,')           ',H(1+n2h1p+iab,s),H(1+n2h1p+iab,s)**2