From 39b8b8d6f17b04a85c0e39d97bf9ab1590fa7f74 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <loos@lcpqmc74.univ-tlse3.fr>
Date: Mon, 27 Nov 2023 11:06:33 +0100
Subject: [PATCH] ok with ufGW et al

---
 src/GW/ufG0W0.f90 |  5 ++---
 src/GW/ufGW.f90   | 17 ++++++++++++++---
 2 files changed, 16 insertions(+), 6 deletions(-)

diff --git a/src/GW/ufG0W0.f90 b/src/GW/ufG0W0.f90
index 12e2d1f..a7935ac 100644
--- a/src/GW/ufG0W0.f90
+++ b/src/GW/ufG0W0.f90
@@ -80,14 +80,14 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 
   eF = 0.5d0*(eHF(nO+1) + eHF(nO))
 
-  H(:,:) = 0d0
-
 !-------------------------!
 ! Main loop over orbitals !
 !-------------------------!
 
   do p=nO,nO
 
+    H(:,:) = 0d0
+
     if (TDA_W) then
  
       ! TDA for W
@@ -335,7 +335,6 @@ subroutine ufG0W0(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
  
     call wall_time(start_timing)
 
-    H(:,:) = H(:,:)
     call diagonalize_matrix(nH,H,eGW)
  
     call wall_time(end_timing)
diff --git a/src/GW/ufGW.f90 b/src/GW/ufGW.f90
index 806dc72..be31c7c 100644
--- a/src/GW/ufGW.f90
+++ b/src/GW/ufGW.f90
@@ -48,6 +48,8 @@ subroutine ufGW(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
 
@@ -73,6 +75,11 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 
 ! Initialization
 
+  dRPA = .true.
+  EcRPA = 0d0
+
+  eF = 0.5d0*(eHF(nO+1) + eHF(nO))
+
   H(:,:) = 0d0
 
   if (TDA_W) then
@@ -374,8 +381,11 @@ subroutine ufGW(dotest,TDA_W,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   write(*,*)'---------------------------------------------'
 
   do s=1,nH
-    write(*,'(1X,A1,1X,I5,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
-    '|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
+    if(eGW(s) < eF .and. eGW(s) > eF - window) then
+!   if(Z(s) > cutoff1) then
+      write(*,'(1X,A1,1X,I5,1X,A1,1X,F15.6,1X,A1,1X,F15.6,1X,A1,1X)') &
+      '|',s,'|',eGW(s)*HaToeV,'|',Z(s),'|'
+    end if
   enddo
 
   write(*,*)'---------------------------------------------'
@@ -385,7 +395,8 @@ subroutine ufGW(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)') &