From 61771af83ade23fec6dc7aa6bb2dd6c7ef8bf414 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Tue, 29 Jul 2014 12:11:26 +0200
Subject: [PATCH] Removed H_apply_threshold

---
 src/Dets/H_apply.irp.f             | 18 ------------------
 src/Dets/H_apply_template.f        |  2 +-
 src/Dets/determinants.ezfio_config |  1 -
 src/Full_CI/full_ci.irp.f          | 18 +++++++++++++++++-
 4 files changed, 18 insertions(+), 21 deletions(-)

diff --git a/src/Dets/H_apply.irp.f b/src/Dets/H_apply.irp.f
index abe6ae6d..72d3dd36 100644
--- a/src/Dets/H_apply.irp.f
+++ b/src/Dets/H_apply.irp.f
@@ -42,24 +42,6 @@ BEGIN_PROVIDER [ logical, H_apply_buffer_allocated ]
 END_PROVIDER
 
 
-BEGIN_PROVIDER [ double precision, H_apply_threshold ]
-  implicit none
-  BEGIN_DOC
-  ! Theshold on | <Di|H|Dj> |
-  END_DOC
-  logical                        :: has
-  PROVIDE ezfio_filename
-  call ezfio_has_determinants_H_apply_threshold(has)
-  if (has) then
-    call ezfio_get_determinants_H_apply_threshold(H_apply_threshold)
-  else
-    H_apply_threshold = 1.d-10
-  endif
-  call write_time(output_Dets)
-  call write_double(output_Dets, H_apply_threshold,                  &
-      'H_apply_threshold')
-END_PROVIDER
-
 subroutine resize_H_apply_buffer(new_size,iproc)
   implicit none
   integer, intent(in)            :: new_size, iproc
diff --git a/src/Dets/H_apply_template.f b/src/Dets/H_apply_template.f
index da41da23..84c25c69 100644
--- a/src/Dets/H_apply_template.f
+++ b/src/Dets/H_apply_template.f
@@ -381,7 +381,7 @@ subroutine $subroutine($params_main)
   integer                        :: ispin, k
 
   PROVIDE H_apply_buffer_allocated mo_bielec_integrals_in_map N_det_selectors psi_generators
-  PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef H_apply_threshold   ref_bitmask_energy
+  PROVIDE psi_det_sorted_bit coef_hf_selector psi_det psi_coef ref_bitmask_energy
   
   nmax = ( N_det_generators/nproc ) *nproc
   call wall_time(wall_0)
diff --git a/src/Dets/determinants.ezfio_config b/src/Dets/determinants.ezfio_config
index 1b96ffb4..47fe30e8 100644
--- a/src/Dets/determinants.ezfio_config
+++ b/src/Dets/determinants.ezfio_config
@@ -6,7 +6,6 @@ determinants
   n_states      integer
   psi_coef      double precision (determinants_n_det,determinants_n_states)
   psi_det       integer*8 (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det)
-  H_apply_threshold  double precision
   n_det_max_jacobi integer
   threshold_generators  double precision
   threshold_selectors   double precision
diff --git a/src/Full_CI/full_ci.irp.f b/src/Full_CI/full_ci.irp.f
index 96b5796f..51c20b87 100644
--- a/src/Full_CI/full_ci.irp.f
+++ b/src/Full_CI/full_ci.irp.f
@@ -11,7 +11,23 @@ program cisd
   
   pt2 = 1.d0
   diag_algorithm = "Lapack"
-! do while (maxval(abs(pt2(1:N_st))) > 1.d-4)
+  if (N_det > n_det_max_fci) then
+    call diagonalize_CI
+    call save_wavefunction
+    psi_det = psi_det_sorted
+    psi_coef = psi_coef_sorted
+    N_det = n_det_max_fci
+    soft_touch N_det psi_det psi_coef
+    call diagonalize_CI
+    call save_wavefunction
+    print *,  'N_det    = ', N_det
+    print *,  'N_states = ', N_states
+    print *,  'PT2      = ', pt2
+    print *,  'E        = ', CI_energy
+    print *,  'E+PT2    = ', CI_energy+pt2
+    print *,  '-----'
+  endif
+
   do while (N_det < n_det_max_fci.and.maxval(abs(pt2(1:N_st))) > pt2_max)
     call H_apply_FCI(pt2, norm_pert, H_pert_diag,  N_st)
     if (N_det > n_det_max_fci) then