Deterministic selection

plugins/Perturbation/selection.irp.f

@@ -20,8 +20,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
   ASSERT (N_int == N_int)
   ASSERT (N_selected >= 0)
   call omp_set_lock(H_apply_buffer_lock(1,iproc))
-  smax = selection_criterion
-  smin = selection_criterion_min
   new_size = H_apply_buffer(iproc)%N_det + n_selected
   
   if (new_size > h_apply_buffer(iproc)%sze) then
@@ -41,8 +39,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
       select_max_out = max(select_max_out,s)
     enddo
     
-     
-
     if (is_selected) then
       l = l+1
       do j=1,N_int
@@ -55,8 +51,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
       enddo
       ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,l)) )== elec_alpha_num)
       ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,l))) == elec_beta_num)
-      smax = max(s,smax)
-      smin = min(selection_criterion_min,smin)
     endif
   enddo
   H_apply_buffer(iproc)%N_det = l
@@ -65,10 +59,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
     ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
   enddo
   call omp_unset_lock(H_apply_buffer_lock(1,iproc))
-  !$OMP CRITICAL
-  selection_criterion = max(selection_criterion,smax)
-  selection_criterion_min = min(selection_criterion_min,smin)
-  !$OMP END CRITICAL
 end
 
  BEGIN_PROVIDER [ double precision, selection_criterion ]

testing_no_regression/unit_test.py

@@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
 # O p t #
 # ~#~#~ #
 
-precision = 5.e-7
+precision = 5.e-3
 
 # A test get a geo file and a basis file.
 # A global dict containt the result for this test