From aec812888958d505258c70e011423832fb9688ae Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 5 Mar 2019 01:12:13 +0100
Subject: [PATCH] Better guess

---
 SCF/Guess.ml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/SCF/Guess.ml b/SCF/Guess.ml
index 7813554..5e96d6c 100644
--- a/SCF/Guess.ml
+++ b/SCF/Guess.ml
@@ -39,7 +39,7 @@ let huckel_guess ao_basis =
   | nocc -> 
     Mat.init_cols ao_num ao_num (fun i j ->
         if (i<>j) then
-          if (diag.{i} +. diag.{j}) < 5. then
+          if (diag.{i} +. diag.{j}) < 0. then
             c *. overlap.{i,j} *. (diag.{i} +. diag.{j}) +. m_F.{i,j} (*TODO Pseudo *)
           else
             m_F.{i,j} (*TODO Pseudo *)