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https://github.com/LCPQ/quantum_package
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Deterministic selection
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@ -20,8 +20,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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ASSERT (N_int == N_int)
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ASSERT (N_int == N_int)
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ASSERT (N_selected >= 0)
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ASSERT (N_selected >= 0)
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call omp_set_lock(H_apply_buffer_lock(1,iproc))
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call omp_set_lock(H_apply_buffer_lock(1,iproc))
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smax = selection_criterion
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smin = selection_criterion_min
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new_size = H_apply_buffer(iproc)%N_det + n_selected
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new_size = H_apply_buffer(iproc)%N_det + n_selected
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if (new_size > h_apply_buffer(iproc)%sze) then
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if (new_size > h_apply_buffer(iproc)%sze) then
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@ -41,8 +39,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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select_max_out = max(select_max_out,s)
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select_max_out = max(select_max_out,s)
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enddo
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enddo
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if (is_selected) then
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if (is_selected) then
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l = l+1
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l = l+1
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do j=1,N_int
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do j=1,N_int
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@ -55,8 +51,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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enddo
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enddo
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,l)) )== elec_alpha_num)
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,1,l)) )== elec_alpha_num)
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,l))) == elec_beta_num)
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,l))) == elec_beta_num)
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smax = max(s,smax)
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smin = min(selection_criterion_min,smin)
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endif
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endif
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enddo
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enddo
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H_apply_buffer(iproc)%N_det = l
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H_apply_buffer(iproc)%N_det = l
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@ -65,10 +59,6 @@ subroutine fill_H_apply_buffer_selection(n_selected,det_buffer,e_2_pert_buffer,c
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
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ASSERT (sum(popcnt(h_apply_buffer(iproc)%det(:,2,i))) == elec_beta_num)
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enddo
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enddo
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call omp_unset_lock(H_apply_buffer_lock(1,iproc))
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call omp_unset_lock(H_apply_buffer_lock(1,iproc))
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!$OMP CRITICAL
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selection_criterion = max(selection_criterion,smax)
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selection_criterion_min = min(selection_criterion_min,smin)
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!$OMP END CRITICAL
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end
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end
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BEGIN_PROVIDER [ double precision, selection_criterion ]
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BEGIN_PROVIDER [ double precision, selection_criterion ]
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@ -20,7 +20,7 @@ Energy = namedtuple('Energy', ['without_pseudo', 'with_pseudo'])
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# O p t #
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# O p t #
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# ~#~#~ #
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# ~#~#~ #
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precision = 5.e-7
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precision = 5.e-3
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# A test get a geo file and a basis file.
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# A test get a geo file and a basis file.
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# A global dict containt the result for this test
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# A global dict containt the result for this test
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