From 87ae288904aa8e069f811702647576e0ad93bdc3 Mon Sep 17 00:00:00 2001
From: Emmanuel Giner <giner.emmanuel@gmail.com>
Date: Thu, 18 Feb 2016 17:06:22 +0100
Subject: [PATCH] Modifications of do_double_exc in generate_h_apply

---
 plugins/FOBOCI/H_apply.irp.f     |  9 +++------
 plugins/FOBOCI/all_singles.irp.f |  2 +-
 scripts/generate_h_apply.py      | 26 ++++++++++++++++----------
 3 files changed, 20 insertions(+), 17 deletions(-)

diff --git a/plugins/FOBOCI/H_apply.irp.f b/plugins/FOBOCI/H_apply.irp.f
index c12fa555..0a488753 100644
--- a/plugins/FOBOCI/H_apply.irp.f
+++ b/plugins/FOBOCI/H_apply.irp.f
@@ -23,26 +23,23 @@ s.set_selection_pt2("epstein_nesbet")
 s.unset_skip()
 print s
 
-s = H_apply("just_mono")
+s = H_apply("just_mono",do_double_exc=False)
 s.set_selection_pt2("epstein_nesbet_2x2")
 s.unset_skip()
-s.unset_double_excitations()
 print s
 
 
 
-s = H_apply("just_mono_no_1h_no_1p")
+s = H_apply("just_mono_no_1h_no_1p",do_double_exc=False)
 s.set_selection_pt2("epstein_nesbet_2x2")
 s.unset_skip()
-s.unset_double_excitations()
 s.filter_1h()
 s.filter_1p()
 print s
 
-s = H_apply("just_mono_no_1h_no_1p_no_2p")
+s = H_apply("just_mono_no_1h_no_1p_no_2p",do_double_exc=False)
 s.set_selection_pt2("epstein_nesbet_2x2")
 s.unset_skip()
-s.unset_double_excitations()
 s.filter_1h()
 s.filter_1p()
 s.filter_2p()
diff --git a/plugins/FOBOCI/all_singles.irp.f b/plugins/FOBOCI/all_singles.irp.f
index 91550b70..e2c4c01e 100644
--- a/plugins/FOBOCI/all_singles.irp.f
+++ b/plugins/FOBOCI/all_singles.irp.f
@@ -6,7 +6,7 @@ subroutine all_single
   double precision,allocatable :: E_before(:)
   N_st = N_states
   allocate (pt2(N_st), norm_pert(N_st),H_pert_diag(N_st),E_before(N_st))
-  selection_criterion = 0.d0
+  selection_criterion = 1.d-8
   soft_touch selection_criterion
   threshold_davidson = 1.d-5
   soft_touch threshold_davidson davidson_criterion
diff --git a/scripts/generate_h_apply.py b/scripts/generate_h_apply.py
index 4f08997b..ca2be5d6 100755
--- a/scripts/generate_h_apply.py
+++ b/scripts/generate_h_apply.py
@@ -49,7 +49,7 @@ class H_apply(object):
 
     self.selection_pt2 = None
     self.perturbation = None
-
+    self.do_double_exc = do_double_exc
    #s["omp_parallel"]     = """!$OMP PARALLEL DEFAULT(NONE)          &
     s["omp_parallel"]     = """ PROVIDE elec_num_tab
         !$OMP PARALLEL DEFAULT(SHARED)        &
@@ -247,15 +247,21 @@ class H_apply(object):
       self.data["initialization"] = """
       PROVIDE psi_selectors_coef psi_selectors E_corr_per_selectors psi_det_sorted_bit
       """
-      self.data["keys_work"] = """
-       if(check_double_excitation)then
-        call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
-         sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
-       else 
-        call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
-         sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
-       endif
-      """%(pert,pert)
+      if self.do_double_exc == True:
+       self.data["keys_work"] = """
+!       if(check_double_excitation)then
+         call perturb_buffer_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
+          sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
+!       else 
+!        call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
+!         sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
+!       endif
+       """%(pert,pert)
+      else: 
+       self.data["keys_work"] = """
+         call perturb_buffer_by_mono_%s(i_generator,keys_out,key_idx,e_2_pert_buffer,coef_pert_buffer,sum_e_2_pert, &
+          sum_norm_pert,sum_H_pert_diag,N_st,N_int,key_mask,fock_diag_tmp)
+       """%(pert)
 
 
       self.data["finalization"] = """