From d55584295d9c49e18e2407a9a2e98e9236c5ba25 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <loos@lcpqmc74.univ-tlse3.fr>
Date: Tue, 10 Sep 2024 15:11:06 +0200
Subject: [PATCH] more cleanup (dity up)

---
 src/GW/RG0W0.f90       | 19 +++++++++----------
 src/GW/RGW_phACFDT.f90 |  7 +++++++
 src/GW/SRG_qsRGW.f90   | 14 +-------------
 src/GW/evRGW.f90       |  5 -----
 src/GW/qsRGW.f90       |  5 -----
 5 files changed, 17 insertions(+), 33 deletions(-)

diff --git a/src/GW/RG0W0.f90 b/src/GW/RG0W0.f90
index 34533b2..aa24eae 100644
--- a/src/GW/RG0W0.f90
+++ b/src/GW/RG0W0.f90
@@ -145,9 +145,7 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
 
   if(plot_self) call RGW_plot_self_energy(nOrb,eta,nC,nO,nV,nR,nS,eHF,eHF,Om,rho)
 
-!--------------------!
-! Cumulant expansion !
-!--------------------!
+! Cumulant expansion 
 
 ! call RGWC(dotest,eta,nOrb,nC,nO,nV,nR,nS,Om,rho,eHF,eHF,eGW,Z)
 
@@ -164,7 +162,9 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
 
   call print_RG0W0(nOrb,nO,eHF,ENuc,ERHF,SigC,Z,eGW,EcRPA,EcGM)
 
-! Perform BSE calculation
+!---------------------------!
+! Perform phBSE calculation !
+!---------------------------!
 
   if(dophBSE) then
 
@@ -180,15 +180,10 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
     write(*,*)'-------------------------------------------------------------------------------'
     write(*,*)
 
-!   Compute the BSE correlation energy via the adiabatic connection 
+    ! Compute the BSE correlation energy via the adiabatic connection fluctuation dissipation theorem
 
     if(doACFDT) then
 
-      write(*,*) '-------------------------------------------------------------'
-      write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
-      write(*,*) '-------------------------------------------------------------'
-      write(*,*) 
-
       call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,eHF,eGW,EcBSE)
 
       write(*,*)
@@ -204,6 +199,10 @@ subroutine RG0W0(dotest,doACFDT,exchange_kernel,doXBS,dophBSE,dophBSE2,TDA_W,TDA
 
   end if
 
+!---------------------------!
+! Perform ppBSE calculation !
+!---------------------------!
+
   if(doppBSE) then
 
     call RGW_ppBSE(TDA_W,TDA,dBSE,dTDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,dipole_int,eHF,eGW,EcBSE)
diff --git a/src/GW/RGW_phACFDT.f90 b/src/GW/RGW_phACFDT.f90
index 703b123..3c7c18b 100644
--- a/src/GW/RGW_phACFDT.f90
+++ b/src/GW/RGW_phACFDT.f90
@@ -60,6 +60,13 @@ subroutine RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nBas,
   allocate(Aph(nS,nS),Bph(nS,nS),KA(nS,nS),KB(nS,nS),OmRPA(nS),XpY_RPA(nS,nS),XmY_RPA(nS,nS), & 
            rho_RPA(nBas,nBas,nS),Om(nS),XpY(nS,nS),XmY(nS,nS))
 
+! Hello World
+
+  write(*,*) '-------------------------------------------------------------'
+  write(*,*) ' Adiabatic connection version of BSE@G0W0 correlation energy '
+  write(*,*) '-------------------------------------------------------------'
+  write(*,*)
+
 ! eXtended BSE
 
   if(doXBS) then
diff --git a/src/GW/SRG_qsRGW.f90 b/src/GW/SRG_qsRGW.f90
index 2552dbf..ef52143 100644
--- a/src/GW/SRG_qsRGW.f90
+++ b/src/GW/SRG_qsRGW.f90
@@ -121,7 +121,7 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
 ! TDA for W
 
   if(TDA_W) then 
-    write(*,*) 'Tamm-Dancoff approximation for dynamic screening!'
+    write(*,*) 'Tamm-Dancoff approximation for dynamical screening!'
     write(*,*)
   end if
 
@@ -360,18 +360,6 @@ subroutine SRG_qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS
 
     if(doACFDT) then
 
-      write(*,*) '------------------------------------------------------'
-      write(*,*) 'Adiabatic connection version of BSE correlation energy'
-      write(*,*) '------------------------------------------------------'
-      write(*,*)
-
-      if(doXBS) then
-
-        write(*,*) '*** scaled screening version (XBS) ***'
-        write(*,*)
-
-      end if
-
       call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
 
       write(*,*)
diff --git a/src/GW/evRGW.f90 b/src/GW/evRGW.f90
index f70d896..118ca64 100644
--- a/src/GW/evRGW.f90
+++ b/src/GW/evRGW.f90
@@ -231,11 +231,6 @@ subroutine evRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
 
     if(doACFDT) then
 
-      write(*,*) '-----------------------------------------------------------'
-      write(*,*) 'Adiabatic connection version of BSE@evGW correlation energy'
-      write(*,*) '-----------------------------------------------------------'
-      write(*,*)
-
       call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI,eGW,eGW,EcBSE)
 
       write(*,*)
diff --git a/src/GW/qsRGW.f90 b/src/GW/qsRGW.f90
index e82caf8..5596225 100644
--- a/src/GW/qsRGW.f90
+++ b/src/GW/qsRGW.f90
@@ -323,11 +323,6 @@ subroutine qsRGW(dotest,maxSCF,thresh,max_diis,doACFDT,exchange_kernel,doXBS,dop
 
     if(doACFDT) then
 
-      write(*,*) '-----------------------------------------------------------'
-      write(*,*) 'Adiabatic connection version of BSE@qsGW correlation energy'
-      write(*,*) '-----------------------------------------------------------'
-      write(*,*)
-
       call RGW_phACFDT(exchange_kernel,doXBS,TDA_W,TDA,singlet,triplet,eta,nOrb,nC,nO,nV,nR,nS,ERI_MO,eGW,eGW,EcBSE)
 
       write(*,*)