From 6caf7a2353a373400dba487f3a6cff8d9bbe1790 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 30 Jul 2018 19:27:41 +0200
Subject: [PATCH] Truncate CISD coefs to 1.e-12

---
 plugins/CISD/cisd.irp.f             |  2 +-
 src/Determinants/determinants.irp.f | 20 ++++++++++++++++++++
 2 files changed, 21 insertions(+), 1 deletion(-)

diff --git a/plugins/CISD/cisd.irp.f b/plugins/CISD/cisd.irp.f
index e85f0940..53f111ee 100644
--- a/plugins/CISD/cisd.irp.f
+++ b/plugins/CISD/cisd.irp.f
@@ -17,6 +17,6 @@ subroutine run
   enddo
   psi_coef = ci_eigenvectors
   SOFT_TOUCH psi_coef
-  call save_wavefunction
+  call save_wavefunction_truncated(1.d-12)
 
 end
diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f
index 38b08172..3db76eef 100644
--- a/src/Determinants/determinants.irp.f
+++ b/src/Determinants/determinants.irp.f
@@ -454,6 +454,26 @@ end
 
 
 
+subroutine save_wavefunction_truncated(thr)
+  implicit none
+  double precision, intent(in) :: thr
+  use bitmasks
+  BEGIN_DOC
+  !  Save the wave function into the EZFIO file
+  END_DOC
+  integer :: N_det_save,i
+  N_det_save = N_det
+  do i=1,N_det
+    if (psi_average_norm_contrib_sorted(i) < thr) then
+      N_det_save = i
+      exit
+    endif
+  enddo
+  if (mpi_master) then
+    call save_wavefunction_general(N_det_save,min(N_states,N_det_save),psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+  endif
+end
+
 subroutine save_wavefunction
   implicit none
   use bitmasks