From 22e54cecd1ba522d44e10bd14958f3a0d1e60492 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 6 Mar 2020 15:47:33 +0100
Subject: [PATCH] Fixed broken filter_integrals in h_apply

---
 scripts/generate_h_apply.py         | 6 ++++++
 src/determinants/h_apply.template.f | 9 ++++++---
 2 files changed, 12 insertions(+), 3 deletions(-)

diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py
index 8c399e55..ef22a539 100644
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@@ -11,6 +11,7 @@ declarations
 decls_main
 deinit_thread
 init_main
+filter_integrals
 filter2p
 filter2h2p_double
 filter2h2p_single
@@ -104,6 +105,11 @@ class H_apply(object):
     s["do_mono_excitations"] = d[do_mono_exc]
     s["do_double_excitations"] = d[do_double_exc]
     s["keys_work"]  += "call fill_H_apply_buffer_no_selection(key_idx,keys_out,N_int,iproc)"
+    s["filter_integrals"] = "array_pairs = .True."
+    if SingleRef:
+      s["filter_integrals"] = """
+      call get_mo_bielec_integrals_existing_ik(i_a,j_a,mo_num,array_pairs,mo_integrals_map)
+      """
 
     s["generate_psi_guess"]  = """
   ! Sort H_jj to find the N_states lowest states
diff --git a/src/determinants/h_apply.template.f b/src/determinants/h_apply.template.f
index c57f93b5..abdd6862 100644
--- a/src/determinants/h_apply.template.f
+++ b/src/determinants/h_apply.template.f
@@ -240,7 +240,10 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
       !   hole = a^(+)_j_a(ispin) a_i_a(ispin)|key_in> : single exc :: orb(i_a,ispin) --> orb(j_a,ispin)
       hole_save = hole
 
-      if (ispin == 1) then
+      ! Build array of the non-zero integrals of second excitation
+      $filter_integrals
+
+        if (ispin == 1) then
         integer                        :: jjj
 
         i=0
@@ -282,7 +285,7 @@ subroutine $subroutine_diexcOrg(key_in,key_mask,hole_1,particl_1,hole_2, particl
           $only_1h_double
           $only_1p_double
           $only_2h1p_double
-          $filter_only_connected_to_hf_double 
+          $filter_only_connected_to_hf_double
           key_idx += 1
           do k=1,N_int
             keys_out(k,1,key_idx) = key(k,1)
@@ -494,7 +497,7 @@ subroutine $subroutine_monoexc(key_in, hole_1,particl_1,fock_diag_tmp,i_generato
       $filter_only_1h1p_single
       $filter_only_1h2p_single
       $filter_only_2h2p_single
-      $filter_only_connected_to_hf_single 
+      $filter_only_connected_to_hf_single
       key_idx += 1
       do k=1,N_int
         keys_out(k,1,key_idx) = hole(k,1)