From ab45790280035116a3e7f614d90872087250623e Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Thu, 9 Sep 2021 15:10:19 +0200
Subject: [PATCH] correcting printing error in G0W0

---
 input/options      |  4 ++--
 mol/h2.xyz         |  2 +-
 src/MBPT/G0W0.f90  | 14 +++++++-------
 src/MBPT/UG0W0.f90 |  6 +++---
 4 files changed, 13 insertions(+), 13 deletions(-)

diff --git a/input/options b/input/options
index b6d75f6..6502323 100644
--- a/input/options
+++ b/input/options
@@ -1,5 +1,5 @@
 # HF: maxSCF thresh   DIIS n_diis guess_type ortho_type mix_guess stability
-       1024    0.00001  F    5      1          1         T         F
+       1024    0.0000001  F    5      1          1         T         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
@@ -11,7 +11,7 @@
 # GW/GT: maxSCF thresh  DIIS n_diis lin eta COHSEX SOSEX TDA_W G0W GW0 
          256   0.00001   T    5     T  0.0  F      F     F     F   F  
 # ACFDT: AC Kx  XBS
-         F  T   T
+         T  F   T
 # BSE: BSE dBSE dTDA evDyn
         T    F    T    F
 # MCMP2: nMC    nEq    nWalk dt  nPrint iSeed doDrift
diff --git a/mol/h2.xyz b/mol/h2.xyz
index 4185b54..f3733c8 100644
--- a/mol/h2.xyz
+++ b/mol/h2.xyz
@@ -1,4 +1,4 @@
 2
 
 H 0.0 0.0 0.0
-H 0.0 0.0 0.740848
+H 0.0 0.0 10.0
diff --git a/src/MBPT/G0W0.f90 b/src/MBPT/G0W0.f90
index d2c7fa7..8b0c01a 100644
--- a/src/MBPT/G0W0.f90
+++ b/src/MBPT/G0W0.f90
@@ -208,9 +208,9 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
 
     if(doACFDT) then
 
-      write(*,*) '--------------------------------------------------------------'
-      write(*,*) ' Adiabatic connection version of BSE@UG0W0 correlation energy '
-      write(*,*) '--------------------------------------------------------------'
+      write(*,*) '-------------------------------------------------------------'
+      write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
+      write(*,*) '-------------------------------------------------------------'
       write(*,*) 
 
       if(doXBS) then 
@@ -224,10 +224,10 @@ subroutine G0W0(doACFDT,exchange_kernel,doXBS,COHSEX,SOSEX,BSE,TDA_W,TDA, &
 
       write(*,*)
       write(*,*)'-------------------------------------------------------------------------------'
-      write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (singlet) =',EcAC(1)
-      write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy (triplet) =',EcAC(2)
-      write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 correlation energy           =',EcAC(1) + EcAC(2)
-      write(*,'(2X,A50,F20.10)') 'AC@BSE@UG0W0 total energy                 =',ENuc + ERHF + EcAC(1) + EcAC(2)
+      write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (singlet) =',EcAC(1)
+      write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy (triplet) =',EcAC(2)
+      write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 correlation energy           =',EcAC(1) + EcAC(2)
+      write(*,'(2X,A50,F20.10)') 'AC@BSE@G0W0 total energy                 =',ENuc + ERHF + EcAC(1) + EcAC(2)
       write(*,*)'-------------------------------------------------------------------------------'
       write(*,*)
 
diff --git a/src/MBPT/UG0W0.f90 b/src/MBPT/UG0W0.f90
index 36e891b..90d4ab1 100644
--- a/src/MBPT/UG0W0.f90
+++ b/src/MBPT/UG0W0.f90
@@ -215,9 +215,9 @@ subroutine UG0W0(doACFDT,exchange_kernel,doXBS,COHSEX,BSE,TDA_W,TDA,dBSE,dTDA,ev
 
     if(doACFDT) then
 
-      write(*,*) '------------------------------------------------------'
-      write(*,*) 'Adiabatic connection version of BSE correlation energy'
-      write(*,*) '------------------------------------------------------'
+      write(*,*) '------------------------------------------------------------'
+      write(*,*) 'Adiabatic connection version of BSE@UG0W0 correlation energy'
+      write(*,*) '------------------------------------------------------------'
       write(*,*) 
 
       if(doXBS) then