From 7e1ada63389827cde1c05b76c1bc8703dc73b0e6 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 6 Jun 2017 00:15:01 +0200
Subject: [PATCH] Raised rcond in DIIS

---
 plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
index 7a9bb4d1..d1706330 100644
--- a/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
+++ b/plugins/Hartree_Fock/Roothaan_Hall_SCF.irp.f
@@ -102,7 +102,7 @@ END_DOC
       MO_coef = eigenvectors_Fock_matrix_MO
       TOUCH MO_coef level_shift
       Delta_Energy_SCF = HF_energy - energy_SCF_previous
-      if (level_shift > 0.6d0) exit
+      if (level_shift-level_shift_save > 0.5d0) exit
     enddo
     level_shift = level_shift_save
     SOFT_TOUCH level_shift
@@ -235,7 +235,7 @@ END_DOC
    stop 'bug in DIIS'
  endif
 
- if (rcond > 1.d-14) then
+ if (rcond > 1.d-10) then
    
   ! Compute extrapolated Fock matrix