From f3f8186387941611ed1126b044c2443012329a11 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Wed, 15 Jan 2020 09:22:54 +0100
Subject: [PATCH] fix huckel guess

---
 src/QuAcK/huckel_guess.f90 | 44 ++++++++++++++++++++++++--------------
 1 file changed, 28 insertions(+), 16 deletions(-)

diff --git a/src/QuAcK/huckel_guess.f90 b/src/QuAcK/huckel_guess.f90
index 07fea2a..2bf1835 100644
--- a/src/QuAcK/huckel_guess.f90
+++ b/src/QuAcK/huckel_guess.f90
@@ -30,32 +30,44 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,Fp,e,c,P)
 
   a = 1.75d0
 
-  Fp = matmul(transpose(X),matmul(Hc,X))
-  cp(:,:) = Fp(:,:)
-  call diagonalize_matrix(nBas,cp,e)
-  c = matmul(X,cp)
-  P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
-
-  call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
-  call exchange_matrix_AO_basis(nBas,P,ERI,K)
+  Fp(:,:) = Hc(:,:)
 
   do mu=1,nBas
-
-    Fp(mu,mu) = Hc(mu,mu) + J(mu,mu) + 0.5d0*K(mu,mu)
-
     do nu=mu+1,nBas
 
       Fp(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
       Fp(nu,mu) = Fp(mu,nu)
 
     enddo
-
   enddo
+  
 
-    Fp = matmul(transpose(X),matmul(Fp,X))
+  Fp(:,:) = matmul(transpose(X(:,:)),matmul(Fp(:,:),X(:,:)))
+  cp(:,:) = Fp(:,:)
+  call diagonalize_matrix(nBas,cp,e)
+  c(:,:) = matmul(X(:,:),cp(:,:))
+  P(:,:) = 2d0*matmul(c(:,1:nO),transpose(c(:,1:nO)))
 
-    cp(:,:) = Fp(:,:)
-    call diagonalize_matrix(nBas,cp,e)
-    c = matmul(X,cp)
+! call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
+! call exchange_matrix_AO_basis(nBas,P,ERI,K)
+
+! do mu=1,nBas
+
+!   Fp(mu,mu) = Hc(mu,mu) + J(mu,mu) + 0.5d0*K(mu,mu)
+
+!   do nu=mu+1,nBas
+
+!     Fp(mu,nu) = 0.5d0*a*S(mu,nu)*(Hc(mu,mu) + Hc(nu,nu))
+!     Fp(nu,mu) = Fp(mu,nu)
+
+!   enddo
+
+! enddo
+
+!   Fp = matmul(transpose(X),matmul(Fp,X))
+
+!   cp(:,:) = Fp(:,:)
+!   call diagonalize_matrix(nBas,cp,e)
+!   c = matmul(X,cp)
 
 end subroutine