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https://github.com/QuantumPackage/qp2.git
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Fixed never stopping FCI
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -mavx -axAVX -O2 -ip -ftz -g
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FCFLAGS : -mavx -O2 -ip -ftz -g
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# Profiling flags
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#################
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@ -11,7 +11,7 @@ END_PROVIDER
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implicit none
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logical, external :: testTeethBuilding
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integer :: i,j
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pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2
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pt2_n_tasks_max = elec_alpha_num*elec_alpha_num + elec_alpha_num*elec_beta_num - n_core_orb*2
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pt2_n_tasks_max = min(pt2_n_tasks_max,1+N_det_generators/10000)
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call write_int(6,pt2_n_tasks_max,'pt2_n_tasks_max')
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@ -88,7 +88,7 @@ logical function testTeethBuilding(minF, N)
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do
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u0 = tilde_cW(n0)
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r = tilde_cW(n0 + minF)
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Wt = (1d0 - u0) * f
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Wt = (1d0 - u0) * f
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if (dabs(Wt) <= 1.d-3) then
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exit
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endif
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@ -115,6 +115,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull
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integer, intent(in) :: N_in
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! integer, intent(inout) :: N_in
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double precision, intent(in) :: relative_error, E(N_states)
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double precision, intent(out) :: pt2(N_states),error(N_states)
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double precision, intent(out) :: variance(N_states),norm(N_states)
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@ -136,7 +137,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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PROVIDE psi_occ_pattern_hii det_to_occ_pattern
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endif
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if (N_det <= max(4,N_states)) then
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if (N_det <= max(4,N_states) .or. pt2_N_teeth < 2) then
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pt2=0.d0
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variance=0.d0
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norm=0.d0
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@ -296,7 +297,7 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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print '(A)', ' Samples Energy Stat. Err Variance Norm Seconds '
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print '(A)', '========== ================= =========== =============== =============== ================='
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PROVIDE global_selection_buffer
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PROVIDE global_selection_buffer
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!$OMP PARALLEL DEFAULT(shared) NUM_THREADS(nproc_target+1) &
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!$OMP PRIVATE(i)
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i = omp_get_thread_num()
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@ -346,7 +347,7 @@ subroutine pt2_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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PROVIDE global_selection_buffer
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PROVIDE global_selection_buffer
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call run_pt2_slave(1,i,pt2_e0_denominator)
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end
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@ -528,8 +529,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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print*,'PB !!!'
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print*,'If you see this, send an email to Anthony scemama with the following content'
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print*,irp_here
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print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
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stop -1
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print*,'n_tasks,pt2_n_tasks_max = ',n_tasks,pt2_n_tasks_max
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stop -1
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endif
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if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
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stop 'PT2: Unable to delete tasks (send)'
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@ -540,7 +541,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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print*,'If you see this, send an email to Anthony scemama with the following content'
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print*,irp_here
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print*,'i,index(i),size(ei,2) = ',i,index(i),size(ei,2)
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stop -1
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stop -1
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endif
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eI(1:N_states, index(i)) += eI_task(1:N_states,i)
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vI(1:N_states, index(i)) += vI_task(1:N_states,i)
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@ -731,39 +732,39 @@ END_PROVIDER
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double precision, allocatable :: tilde_w(:), tilde_cW(:)
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double precision :: r, tooth_width
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integer, external :: pt2_find_sample
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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rss = memory_of_double(2*N_det_generators+1)
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call check_mem(rss,irp_here)
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if (N_det_generators == 1) then
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pt2_w(1) = 1.d0
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pt2_cw(1) = 1.d0
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pt2_u_0 = 1.d0
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pt2_W_T = 0.d0
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pt2_n_0(1) = 0
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pt2_n_0(2) = 1
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else
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allocate(tilde_w(N_det_generators), tilde_cW(0:N_det_generators))
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tilde_cW(0) = 0d0
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do i=1,N_det_generators
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tilde_w(i) = psi_coef_sorted_gen(i,pt2_stoch_istate)**2 !+ 1.d-20
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enddo
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double precision :: norm
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norm = 0.d0
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do i=N_det_generators,1,-1
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norm += tilde_w(i)
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enddo
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tilde_w(:) = tilde_w(:) / norm
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tilde_cW(0) = -1.d0
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do i=1,N_det_generators
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tilde_cW(i) = tilde_cW(i-1) + tilde_w(i)
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@ -784,13 +785,13 @@ END_PROVIDER
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stop -1
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end if
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end do
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do t=2, pt2_N_teeth
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r = pt2_u_0 + pt2_W_T * dble(t-1)
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pt2_n_0(t) = pt2_find_sample(r, tilde_cW)
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end do
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pt2_n_0(pt2_N_teeth+1) = N_det_generators
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pt2_w(:pt2_n_0(1)) = tilde_w(:pt2_n_0(1))
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do t=1, pt2_N_teeth
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tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
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@ -802,7 +803,7 @@ END_PROVIDER
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pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
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end do
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end do
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pt2_cW(0) = 0d0
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do i=1,N_det_generators
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pt2_cW(i) = pt2_cW(i-1) + pt2_w(i)
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@ -99,6 +99,17 @@ subroutine run_selection_slave(thread,iproc,energy)
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ctask = ctask + 1
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end do
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if(ctask > 0) then
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call sort_selection_buffer(buf)
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! call merge_selection_buffers(buf,buf2)
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call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
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! buf%mini = buf2%mini
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pt2(:) = 0d0
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variance(:) = 0d0
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norm(:) = 0d0
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buf%cur = 0
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end if
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ctask = 0
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integer, external :: disconnect_from_taskserver
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if (disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) == -1) then
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@ -52,7 +52,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
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rpt2(k) = pt2(k)/(1.d0 + norm(k))
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enddo
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avg = sum(rpt2(1:N_st)) / dble(N_st)
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avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero
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do k=1,N_st
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element = exp(dt*(rpt2(k)/avg -1.d0))
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element = min(1.5d0 , element)
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@ -61,7 +61,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st)
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pt2_match_weight(k) = product(memo_pt2(k,:))
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enddo
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avg = sum(variance(1:N_st)) / dble(N_st)
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avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero
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do k=1,N_st
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element = exp(dt*(variance(k)/avg -1.d0))
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element = min(1.5d0 , element)
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@ -325,7 +325,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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i = psi_bilinear_matrix_rows(l_a)
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if (nt + exc_degree(i) <= 4) then
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idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a))
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if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
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if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
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indices(k) = idx
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k=k+1
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endif
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@ -349,7 +349,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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idx = psi_det_sorted_order( &
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psi_bilinear_matrix_order( &
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psi_bilinear_matrix_transp_order(l_a)))
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if (psi_average_norm_contrib_sorted(idx) > 1.d-12) then
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if (psi_average_norm_contrib_sorted(idx) > 0.d0) then
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indices(k) = idx
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k=k+1
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endif
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