From 503cea9378c483b79214e67ffabe493fb7531d0a Mon Sep 17 00:00:00 2001
From: Manu <emmanuel_giner_jr@hotmail.fr>
Date: Fri, 6 Jun 2014 16:22:54 +0200
Subject: [PATCH] add threshold_convergence_SC2

---
 src/CISD_SC2_selected/cisd_sc2_selection.irp.f |  6 +++---
 src/Dets/diagonalize_CI_SC2.irp.f              | 10 +++++++++-
 2 files changed, 12 insertions(+), 4 deletions(-)

diff --git a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f
index 1bb9a389..3610a0fe 100644
--- a/src/CISD_SC2_selected/cisd_sc2_selection.irp.f
+++ b/src/CISD_SC2_selected/cisd_sc2_selection.irp.f
@@ -13,9 +13,9 @@ program cisd_sc2_selected
   pt2 = 1.d0
   perturbation = "epstein_nesbet_sc2_projected"
   E_old(1) = HF_energy
-  davidson_threshold = 1.d-4
+  davidson_threshold = 1.d-6 
 
-  do while (maxval(abs(pt2(1:N_st))) > 1.d-6)
+  do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
     print*,'----'
     print*,''
     call H_apply_cisd_selection(perturbation,pt2, norm_pert, H_pert_diag,  N_st)
@@ -39,7 +39,7 @@ program cisd_sc2_selected
   enddo
   pt2 = 0.d0
   call H_apply_PT2(pt2, norm_pert, H_pert_diag,  N_st)
-  davidson_threshold = 1.d-8
+  davidson_threshold = 1.d-10
   touch davidson_threshold davidson_criterion
   do i = 1, N_st
    max = 0.d0
diff --git a/src/Dets/diagonalize_CI_SC2.irp.f b/src/Dets/diagonalize_CI_SC2.irp.f
index 6873f930..c1b67e54 100644
--- a/src/Dets/diagonalize_CI_SC2.irp.f
+++ b/src/Dets/diagonalize_CI_SC2.irp.f
@@ -15,6 +15,14 @@ BEGIN_PROVIDER [ double precision, CI_SC2_energy, (N_states) ]
 
 END_PROVIDER
 
+ BEGIN_PROVIDER [ double precision, threshold_convergence_SC2]
+ implicit none
+ BEGIN_DOC
+ ! convergence of the correlation energy of SC2 iterations
+ END_DOC
+ threshold_convergence_SC2 = 1.d-8
+
+ END_PROVIDER
  BEGIN_PROVIDER [ double precision, CI_SC2_electronic_energy, (N_states) ]
 &BEGIN_PROVIDER [ double precision, CI_SC2_eigenvectors, (N_det,N_states) ]
   implicit none
@@ -32,7 +40,7 @@ END_PROVIDER
   
   double precision :: convergence
   call CISD_SC2(psi_det,CI_SC2_eigenvectors,CI_SC2_electronic_energy, &
-        size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,davidson_threshold)
+        size(CI_SC2_eigenvectors,1),N_det,N_states,N_int,threshold_convergence_SC2)
 END_PROVIDER
 
 subroutine diagonalize_CI_SC2