From c046bc277c138628cdb56908684b5c45a32a6ace Mon Sep 17 00:00:00 2001
From: pfloos <pierrefrancois.loos@gmail.com>
Date: Thu, 24 Aug 2023 12:14:07 +0200
Subject: [PATCH] more clean up in QP root search

---
 input/methods            |  4 ++--
 src/GT/GTeh_QP_graph.f90 | 17 +++++++++--------
 src/GT/GTpp_QP_graph.f90 | 19 ++++++++++---------
 src/GW/GW_QP_graph.f90   | 14 ++++++++------
 4 files changed, 29 insertions(+), 25 deletions(-)

diff --git a/input/methods b/input/methods
index 7b17615..16a717e 100644
--- a/input/methods
+++ b/input/methods
@@ -13,7 +13,7 @@
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F      F      F    F
 # G0W0* evGW* qsGW* SRG-qsGW ufG0W0 ufGW
-  T     F     F     F        F      F
+  F     F     F     F        F      F
 # G0T0pp* evGTpp* qsGTpp* G0T0eh evGTeh qsGTeh
-  F       F       F       F      F      F
+  F       F       F       T      F      F
 # * unrestricted version available
diff --git a/src/GT/GTeh_QP_graph.f90 b/src/GT/GTeh_QP_graph.f90
index c982962..8ef55df 100644
--- a/src/GT/GTeh_QP_graph.f90
+++ b/src/GT/GTeh_QP_graph.f90
@@ -41,11 +41,11 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
 
 ! Run Newton's algorithm to find the root
 
-  do p=nC+1,nBas-nR
+  write(*,*)'------------------------------------'
+  write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTeh (eV)','Z'
+  write(*,*)'------------------------------------'
 
-    write(*,*) '-----------------'
-    write(*,'(A10,I3)') 'Orbital ',p
-    write(*,*) '-----------------'
+  do p=nC+1,nBas-nR
 
     w = eGTlin(p)
     nIt = 0
@@ -66,19 +66,20 @@ subroutine GTeh_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rhoL,rhoR,eGTlin,eGT,Z)
     if(nIt == maxIt) then 
 
       eGT(p) = eGTlin(p)
-      write(*,*) 'Newton root search has not converged!'
+      write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
 
     else
 
       eGT(p) = w
       Z(p)   = df
 
-      write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
-      write(*,'(A32,F16.10)')   'Quasiparticle energy (eV)   ',eGT(p)*HaToeV
-      write(*,*)
+      write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p)
 
     end if
 
   end do
+
+  write(*,*)'------------------------------------'
+  write(*,*)
   
 end subroutine 
diff --git a/src/GT/GTpp_QP_graph.f90 b/src/GT/GTpp_QP_graph.f90
index 5866b23..24857af 100644
--- a/src/GT/GTpp_QP_graph.f90
+++ b/src/GT/GTpp_QP_graph.f90
@@ -46,11 +46,12 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
 
 ! Run Newton's algorithm to find the root
 
-  do p=nC+1,nBas-nR
 
-    write(*,*) '-----------------'
-    write(*,'(A10,I3)') 'Orbital ',p
-    write(*,*) '-----------------'
+  write(*,*)'------------------------------------'
+  write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GTpp (eV)','Z'
+  write(*,*)'------------------------------------'
+
+  do p=nC+1,nBas-nR
 
     w = eGTlin(p)
     nIt = 0
@@ -71,20 +72,20 @@ subroutine GTpp_QP_graph(eta,nBas,nC,nO,nV,nR,nOOs,nVVs,nOOt,nVVt,eHF,Om1s,rho1s
     if(nIt == maxIt) then 
 
       eGT(p) = eGTlin(p)
-      write(*,*) 'Newton root search has not converged!'
+      write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGT(p)*HaToeV,Z(p),'Cvg Failed!'
 
     else
 
       eGT(p) = w
       Z(p)   = df
 
-      write(*,'(A3,I3,A1,1X,3F15.9)') 'It.',nIt,':',w*HaToeV,df,f
-      write(*,'(A32,F16.10)')   'Quasiparticle energy (eV)   ',eGT(p)*HaToeV
-      write(*,*)
+      write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGT(p)*HaToeV,Z(p)
 
     end if
 
-
   end do
+
+  write(*,*)'------------------------------------'
+  write(*,*)
   
 end subroutine 
diff --git a/src/GW/GW_QP_graph.f90 b/src/GW/GW_QP_graph.f90
index 34d29e0..b3bc712 100644
--- a/src/GW/GW_QP_graph.f90
+++ b/src/GW/GW_QP_graph.f90
@@ -39,6 +39,10 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
 
 ! Run Newton's algorithm to find the root
  
+  write(*,*)'------------------------------------'
+  write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_GW (eV)','Z'
+  write(*,*)'------------------------------------'
+
   do p=nC+1,nBas-nR
 
     w = eGWlin(p)
@@ -60,23 +64,21 @@ subroutine GW_QP_graph(eta,nBas,nC,nO,nV,nR,nS,eHF,Om,rho,eGWlin,eGW,Z)
  
     if(nIt == maxIt) then 
 
-      write(*,*) 'Newton root search has not converged!'
       eGW(p) = eGWlin(p)
+      write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6,1X,A12)') p,nIt,eGW(p)*HaToeV,Z(p),'Cvg Failed!'
 
     else
 
       eGW(p) = w
       Z(p)   = df
 
-
-      write(*,*)'-------------------------------------------------------------------------------'
-      write(*,'(A5,1X,A3,1X,A15,1X,A10)') 'Orb.','It.','e_QP (eV)','Z'
       write(*,'(I5,1X,I3,1X,F15.9,1X,F10.6)') p,nIt,eGW(p)*HaToeV,Z(p)
-      write(*,*)'-------------------------------------------------------------------------------'
-      write(*,*)
 
     end if
           
   end do
 
+  write(*,*)'------------------------------------'
+  write(*,*)
+
 end subroutine