From f7373f571b357c9b6883380bdc95464dc8e7d05c Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <loos@lcpqmc74.univ-tlse3.fr>
Date: Mon, 27 Nov 2023 10:49:13 +0100
Subject: [PATCH] bug in print ufGW

---
 src/GW/ufG0W0.f90 | 12 +++++++++---
 src/GW/ufGW.f90   |  2 +-
 2 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90
index e222a2a..12e2d1f 100644
--- a/src/GW/ufG0W0.f90
+++ b/src/GW/ufG0W0.f90
@@ -48,6 +48,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   logical                       :: verbose = .true.
   double precision,parameter    :: cutoff1 = 0.01d0
   double precision,parameter    :: cutoff2 = 0.01d0
+  double precision              :: eF
+  double precision,parameter    :: window = 2d0
 
   double precision              :: start_timing,end_timing,timing
 
@@ -76,6 +78,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   dRPA = .true.
   EcRPA = 0d0
 
+  eF = 0.5d0*(eHF(nO+1) + eHF(nO))
+
   H(:,:) = 0d0
 
 !-------------------------!
@@ -361,7 +365,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
     write(*,*)'-------------------------------------------'
   
     do s=1,nH
-      if(Z(s) > cutoff1) then
+      if(eGW(s) < eF .and. eGW(s) > eF - window) then
+!     if(Z(s) > cutoff1) then
         write(*,'(1X,A1,1X,I3,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
         '|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
       end if
@@ -374,7 +379,8 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
  
       do s=1,nH
  
-        if(Z(s) > cutoff1) then
+        if(eGW(s) < eF .and. eGW(s) > eF - window) then
+!       if(Z(s) > cutoff1) then
  
           write(*,*)'-------------------------------------------------------------'
           write(*,'(1X,A7,1X,I3,A6,I3,A1,1X,A7,F12.6,A13,F6.4,1X)') & 
@@ -429,7 +435,7 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
  
             ija = 0
             do i=nC+1,nO
-              do ja=nC+1,nO
+              do ja=1,nS
                 ija = ija + 1
   
                 if(abs(H(1+ija,s)) > cutoff2)                     &
diff --git a/src/GW/ufGW.f90 b/src/GW/ufGW.f90
index b65f428..806dc72 100644
--- a/src/GW/ufGW.f90
+++ b/src/GW/ufGW.f90
@@ -440,7 +440,7 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 
           ija = 0
           do i=nC+1,nO
-            do ja=nC+1,nO
+            do ja=1,nS
               ija = ija + 1
  
               if(abs(H(1+ija,s)) > cutoff2)                     &