From 5e1b0775761e333c2416a1f103d5c5dba1d096e2 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Mon, 14 Nov 2016 17:41:30 +0100
Subject: [PATCH] CAS_SD_ZMQ works with is_in_wavefunction

---
 plugins/CAS_SD_ZMQ/cassd_zmq.irp.f |  1 +
 plugins/CAS_SD_ZMQ/selection.irp.f | 12 +++++++++++-
 src/Determinants/H_apply.irp.f     |  4 +++-
 3 files changed, 15 insertions(+), 2 deletions(-)

diff --git a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
index eb2d911f..01e57649 100644
--- a/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
+++ b/plugins/CAS_SD_ZMQ/cassd_zmq.irp.f
@@ -164,6 +164,7 @@ subroutine ZMQ_selection(N_in, pt2)
   if (N_in > 0) then
     call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0) !!! PAS DE ROBIN
     call copy_H_apply_buffer_to_wf()
+call remove_duplicates_in_psi_det
     if (s2_eig) then
       call make_s2_eigenfunction
     endif
diff --git a/plugins/CAS_SD_ZMQ/selection.irp.f b/plugins/CAS_SD_ZMQ/selection.irp.f
index 6e7ba359..39131520 100644
--- a/plugins/CAS_SD_ZMQ/selection.irp.f
+++ b/plugins/CAS_SD_ZMQ/selection.irp.f
@@ -202,6 +202,10 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
     if(vect(1, p1) == 0d0) cycle
     call apply_particle(mask, sp, p1, det, ok, N_int)
     
+logical, external :: is_in_wavefunction
+if (is_in_wavefunction(det,N_int)) then
+  cycle
+endif
     
     Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
     max_e_pert = 0d0
@@ -218,7 +222,9 @@ subroutine fill_buffer_single(i_generator, sp, h1, bannedOrb, fock_diag_tmp, E0,
       if(dabs(e_pert) > dabs(max_e_pert)) max_e_pert = e_pert
     end do
     
-    if(dabs(max_e_pert) > buf%mini) call add_to_selection_buffer(buf, det, max_e_pert)
+    if(dabs(max_e_pert) > buf%mini) then
+       call add_to_selection_buffer(buf, det, max_e_pert)
+     endif
   end do
 end subroutine
 
@@ -669,6 +675,10 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
       if(banned(p1,p2)) cycle
       if(mat(1, p1, p2) == 0d0) cycle
       call apply_particles(mask, s1, p1, s2, p2, det, ok, N_int)
+logical, external :: is_in_wavefunction
+if (is_in_wavefunction(det,N_int)) then
+  cycle
+endif
       
       
       Hii = diag_H_mat_elem_fock(psi_det_generators(1,1,i_generator),det,fock_diag_tmp,N_int)
diff --git a/src/Determinants/H_apply.irp.f b/src/Determinants/H_apply.irp.f
index 88affa21..411fe703 100644
--- a/src/Determinants/H_apply.irp.f
+++ b/src/Determinants/H_apply.irp.f
@@ -258,12 +258,14 @@ subroutine remove_duplicates_in_psi_det(found_duplicates)
         k += 1
         psi_det(:,:,k) = psi_det_sorted_bit (:,:,i)
         psi_coef(k,:)  = psi_coef_sorted_bit(i,:)
+      else
+        call debug_det(psi_det_sorted_bit(1,1,i),N_int)
+        stop 'duplicates in psi_det'
       endif
     enddo
     N_det = k
     call write_bool(output_determinants,found_duplicates,'Found duplicate determinants')
     SOFT_TOUCH N_det psi_det psi_coef
-    stop 'duplicates in psi_det'
   endif
   deallocate (duplicate,bit_tmp)
 end