From cd781a1e11332700fe790cad04ba56ffd264d861 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Mon, 6 Jul 2020 21:27:28 +0200
Subject: [PATCH] HF works

---
 input/dft                                   |  4 +-
 src/eDFT/unrestricted_individual_energy.f90 | 60 ++++++++++-----------
 2 files changed, 31 insertions(+), 33 deletions(-)

diff --git a/input/dft b/input/dft
index c936790..9d15b73 100644
--- a/input/dft
+++ b/input/dft
@@ -6,7 +6,7 @@
 # GGA          = 2: RB88
 # Hybrid       = 4
 # Hartree-Fock = 666
-  1 US51  
+  666 HF
 # correlation rung: 
 # Hartree      = 0
 # LDA          = 1: RVWN5,RMFL20
@@ -19,7 +19,7 @@
 # Number of states in ensemble (nEns)
   3
 # Ensemble weights: wEns(1),...,wEns(nEns-1)
-  1 0.0 
+  0.0 0.0
 # Parameters for CC weight-dependent exchange functional
 0.000000 0.0000000 0.000000
 0.000000 0.0000000 0.0000000
diff --git a/src/eDFT/unrestricted_individual_energy.f90 b/src/eDFT/unrestricted_individual_energy.f90
index d18abbe..6655569 100644
--- a/src/eDFT/unrestricted_individual_energy.f90
+++ b/src/eDFT/unrestricted_individual_energy.f90
@@ -118,15 +118,15 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 ! Checking Hartree contributions for each individual states
 !------------------------------------------------------------------------
 
-  print*,'Hartree contributions for each individual states'
-  print*,''
-  print*,''
-  print*,'EJ(aa,1)=',EJ(1,1),'EJ(ab,1)=',EJ(2,1),'EJ(bb,1)=',EJ(3,1)
-  print*,''
-  print*,'EJ(aa,2)=',EJ(1,2),'EJ(ab,2)=',EJ(2,2),'EJ(bb,2)=',EJ(3,2)
-  print*,''
-  print*,'EJ(aa,3)=',EJ(1,3),'EJ(ab,3)=',EJ(2,3),'EJ(bb,3)=',EJ(3,3)
-  print*,''
+! print*,'Hartree contributions for each individual states'
+! print*,''
+! print*,''
+! print*,'EJ(aa,1)=',EJ(1,1),'EJ(ab,1)=',EJ(2,1),'EJ(bb,1)=',EJ(3,1)
+! print*,''
+! print*,'EJ(aa,2)=',EJ(1,2),'EJ(ab,2)=',EJ(2,2),'EJ(bb,2)=',EJ(3,2)
+! print*,''
+! print*,'EJ(aa,3)=',EJ(1,3),'EJ(ab,3)=',EJ(2,3),'EJ(bb,3)=',EJ(3,3)
+! print*,''
 
 
 !------------------------------------------------------------------------
@@ -144,32 +144,30 @@ subroutine unrestricted_individual_energy(x_rung,x_DFA,c_rung,c_DFA,LDA_centered
 !------------------------------------------------------------------------
 ! Checking exchange contributions for each individual states
 !------------------------------------------------------------------------
-  print*,''
-  print*,''
-  print*,'Exchange contributions for each individual states'
-  print*,''
-  print*,''
-  print*,'Ex(aa,1) =' ,Ex(1,1),'Ex(bb,1) =' ,Ex(2,1)
-  print*,''
-  print*,'Ex(aa,2) =' ,Ex(1,2),'Ex(bb,2) =' ,Ex(2,2)
-  print*,''
-  print*,'Ex(aa,3) =' ,Ex(1,3),'Ex(bb,3) =' ,Ex(2,3)
+! print*,''
+! print*,''
+! print*,'Exchange contributions for each individual states'
+! print*,''
+! print*,''
+! print*,'Ex(aa,1) =' ,Ex(1,1),'Ex(bb,1) =' ,Ex(2,1)
+! print*,''
+! print*,'Ex(aa,2) =' ,Ex(1,2),'Ex(bb,2) =' ,Ex(2,2)
+! print*,''
+! print*,'Ex(aa,3) =' ,Ex(1,3),'Ex(bb,3) =' ,Ex(2,3)
 
 !------------------------------------------------------------------------
 ! Checking number of alpha and beta electrons for each individual states
 !------------------------------------------------------------------------
-  print*,''
-  print*,''
-  print*,'Checking number of alpha and beta electrons for each individual states'
-  print*,''
-  print*,''
-  print*,'nEl(a,1) = ',electron_number(nGrid,weight,rho(:,1,1)),'nEl(b,1) = ',electron_number(nGrid,weight,rho(:,2,1))
-  print*,''
-  print*,'nEl(a,2) = ',electron_number(nGrid,weight,rho(:,1,2)),'nEl(b,2) = ',electron_number(nGrid,weight,rho(:,2,2))
-  print*,''
-  print*,'nEl(a,3) = ',electron_number(nGrid,weight,rho(:,1,3)),'nEl(b,3) = ',electron_number(nGrid,weight,rho(:,2,3))
-
-
+! print*,''
+! print*,''
+! print*,'Checking number of alpha and beta electrons for each individual states'
+! print*,''
+! print*,''
+! print*,'nEl(a,1) = ',electron_number(nGrid,weight,rho(:,1,1)),'nEl(b,1) = ',electron_number(nGrid,weight,rho(:,2,1))
+! print*,''
+! print*,'nEl(a,2) = ',electron_number(nGrid,weight,rho(:,1,2)),'nEl(b,2) = ',electron_number(nGrid,weight,rho(:,2,2))
+! print*,''
+! print*,'nEl(a,3) = ',electron_number(nGrid,weight,rho(:,1,3)),'nEl(b,3) = ',electron_number(nGrid,weight,rho(:,2,3))
 
 !------------------------------------------------------------------------
 ! Individual correlation energy