From 75b35bf3dd4be0021626e6d8a4cb3b93f861e850 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Mon, 18 Oct 2021 15:05:01 +0200
Subject: [PATCH] adding Z in ufGW

---
 input/methods     |  2 +-
 input/options     |  2 +-
 src/MBPT/ufGW.f90 | 36 +++++++++++++++++++++++++++++++-----
 3 files changed, 33 insertions(+), 7 deletions(-)

diff --git a/input/methods b/input/methods
index 52c4b14..6bac133 100644
--- a/input/methods
+++ b/input/methods
@@ -13,7 +13,7 @@
 # G0F2* evGF2* qsGF2* G0F3 evGF3
   F     F     F      F    F
 # G0W0* evGW* qsGW*
-  F    F    F
+  T    F    F
 # G0T0 evGT qsGT 
   F    F    F
 # MCMP2
diff --git a/input/options b/input/options
index 6de1fec..cc36019 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    0.0000001  F    5      1          1         F         F
+       1024    0.0000001  T    5      1          1         F         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
diff --git a/src/MBPT/ufGW.f90 b/src/MBPT/ufGW.f90
index 6403193..2281644 100644
--- a/src/MBPT/ufGW.f90
+++ b/src/MBPT/ufGW.f90
@@ -22,6 +22,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 ! Local variables
 
   integer                       :: p
+  integer                       :: s
   integer                       :: i,j,k,l
   integer                       :: a,b,c,d
   integer                       :: klc,kcd,ija,iab
@@ -30,6 +31,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
   double precision,external     :: Kronecker_delta
   double precision,allocatable  :: H(:,:)
   double precision,allocatable  :: eGW(:)
+  double precision,allocatable  :: Z(:)
 
 ! Output variables
 
@@ -54,7 +56,7 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 
 ! Memory allocation
 
-  allocate(H(nH,nH),eGW(nH))
+  allocate(H(nH,nH),eGW(nH),Z(nH))
 
 ! Initialization
 
@@ -184,15 +186,39 @@ subroutine ufGW(eta,nBas,nC,nO,nV,nR,nS,ENuc,ERHF,ERI,eHF)
 
   call diagonalize_matrix(nH,H,eGW)
 
+!-----------------!
+! Compute weights !
+!-----------------!
+
+  Z(:) = 0d0
+  do s=1,nH
+    do p=nC+1,nBas-nR
+      Z(s) = Z(s) + H(p,s)**2
+    end do
+  end do
+
 !--------------!
 ! Dump results !
 !--------------!
 
-  write(*,*) '---------------------------------------'
-  write(*,*) ' GW supermatrix quasiparticle energies '
-  write(*,*) '---------------------------------------'
+  write(*,*) '--------------------------------------------'
+  write(*,*) ' GW supermatrix quasiparticle energies (eV) '
+  write(*,*) '--------------------------------------------'
   write(*,*) 
-  call matout(nH,1,eGW)
+  call matout(nH,1,HaToeV*eGW(:))
   write(*,*) 
+  write(*,*) '-----------------------'
+  write(*,*) ' Quasiparticle weights '
+  write(*,*) '-----------------------'
+  write(*,*) 
+  call matout(nH,1,Z(:))
+
+! write(*,*) 
+! write(*,*) '-------------------------'
+! write(*,*) ' GW supermatrix orbitals '
+! write(*,*) '-------------------------'
+! write(*,*) 
+! call matout(nH,nH,H)
+! write(*,*) 
 
 end subroutine ufGW