diff --git a/plugins/Perturbation/selection.irp.f b/plugins/Perturbation/selection.irp.f index 84cc59ae..a9a5b3bb 100644 --- a/plugins/Perturbation/selection.irp.f +++ b/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 ] diff --git a/testing_no_regression/unit_test.py b/testing_no_regression/unit_test.py index fda06256..dd83055b 100755 --- a/testing_no_regression/unit_test.py +++ b/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