From ba0e0c173193210f78d1d1622fc2eacca2f264dc Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Tue, 12 Oct 2021 14:40:40 +0200
Subject: [PATCH] ispinloop

---
 input/dft                                   | 4 ++--
 input/options                               | 2 +-
 src/eDFT/unrestricted_individual_energy.f90 | 4 +++-
 3 files changed, 6 insertions(+), 4 deletions(-)

diff --git a/input/dft b/input/dft
index 0b96007..f123932 100644
--- a/input/dft
+++ b/input/dft
@@ -17,10 +17,10 @@
 # quadrature grid SG-n
   1
 # Number of states in ensemble (nEns)
-  2
+  1
 # occupation numbers 
- 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+ 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
  1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
diff --git a/input/options b/input/options
index 11c2122..6b70026 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    0.000000001  T    5      1          1         F         F
+       1024    0.00001  F    5      1          1         F         F
 # MP: 
       
 # CC: maxSCF thresh   DIIS n_diis
diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/unrestricted_individual_energy.f90
index d5ea7f1..f397140 100644
--- a/src/eDFT/unrestricted_individual_energy.f90
+++ b/src/eDFT/unrestricted_individual_energy.f90
@@ -84,7 +84,9 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
   nEl(:) = 0d0
   do iEns=1,nEns
     do iBas=1,nBas
-      nEl(iEns) = nEl(iEns) + occnum(iBas,1,iEns) + occnum(iBas,2,iEns)
+      do ispin=1,nspin
+        nEl(iEns) = nEl(iEns) + occnum(iBas,ispin,iEns) 
+      end do
     end do
     kappa(iEns) = nEl(iEns)/nEl(1)
   end do