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https://github.com/QuantumPackage/qp2.git
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236 lines
7.4 KiB
Fortran
236 lines
7.4 KiB
Fortran
subroutine ZMQ_selection(N_in, pt2_data)
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use f77_zmq
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use selection_types
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implicit none
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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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type(selection_buffer) :: b
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integer :: i, l, N
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integer, external :: omp_get_thread_num
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type(pt2_type), intent(inout) :: pt2_data
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PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
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N = max(N_in,1)
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N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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if (.True.) then
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PROVIDE pt2_e0_denominator nproc
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PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
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PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
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PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
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PROVIDE psi_bilinear_matrix_transp_order selection_weight pseudo_sym
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PROVIDE n_act_orb n_inact_orb n_core_orb n_virt_orb n_del_orb seniority_max
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PROVIDE excitation_beta_max excitation_alpha_max excitation_max
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call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'selection')
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integer, external :: zmq_put_psi
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integer, external :: zmq_put_N_det_generators
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integer, external :: zmq_put_N_det_selectors
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integer, external :: zmq_put_dvector
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if (zmq_put_psi(zmq_to_qp_run_socket,1) == -1) then
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stop 'Unable to put psi on ZMQ server'
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endif
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if (zmq_put_N_det_generators(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_generators on ZMQ server'
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endif
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if (zmq_put_N_det_selectors(zmq_to_qp_run_socket, 1) == -1) then
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stop 'Unable to put N_det_selectors on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'energy',pt2_e0_denominator,size(pt2_e0_denominator)) == -1) then
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stop 'Unable to put energy on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'state_average_weight',state_average_weight,N_states) == -1) then
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stop 'Unable to put state_average_weight on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'selection_weight',selection_weight,N_states) == -1) then
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stop 'Unable to put selection_weight on ZMQ server'
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endif
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if (zmq_put_dvector(zmq_to_qp_run_socket,1,'threshold_generators',(/threshold_generators/),1) == -1) then
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stop 'Unable to put threshold_generators on ZMQ server'
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endif
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call create_selection_buffer(N, N*2, b)
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endif
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integer, external :: add_task_to_taskserver
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character(len=100000) :: task
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integer :: j,k,ipos
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ipos=1
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task = ' '
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do i= 1, N_det_generators
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do j=1,pt2_F(i)
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write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N
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ipos += 30
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if (ipos > 100000-30) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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ipos=1
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endif
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end do
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enddo
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if (ipos > 1) then
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if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos))) == -1) then
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stop 'Unable to add task to task server'
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endif
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endif
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N = max(N_in,1)
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ASSERT (associated(b%det))
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ASSERT (associated(b%val))
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integer, external :: zmq_set_running
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if (zmq_set_running(zmq_to_qp_run_socket) == -1) then
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print *, irp_here, ': Failed in zmq_set_running'
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endif
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integer :: nproc_target
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if (N_det < 3*nproc) then
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nproc_target = N_det/4
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else
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nproc_target = nproc
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endif
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double precision :: mem
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mem = 8.d0 * N_det * (N_int * 2.d0 * 3.d0 + 3.d0 + 5.d0) / (1024.d0**3)
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call write_double(6,mem,'Estimated memory/thread (Gb)')
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if (qp_max_mem > 0) then
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nproc_target = max(1,int(dble(qp_max_mem)/(0.1d0 + mem)))
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nproc_target = min(nproc_target,nproc)
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endif
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f(:) = 1.d0
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if (.not.do_pt2) then
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double precision :: f(N_states), u_dot_u
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do k=1,min(N_det,N_states)
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f(k) = 1.d0 / u_dot_u(psi_selectors_coef(1,k), N_det_selectors)
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enddo
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endif
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!$OMP PARALLEL DEFAULT(shared) SHARED(b, pt2_data) PRIVATE(i) NUM_THREADS(nproc_target+1)
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i = omp_get_thread_num()
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if (i==0) then
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call selection_collector(zmq_socket_pull, b, N, pt2_data)
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else
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call selection_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'selection')
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if (N_in > 0) then
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if (s2_eig) then
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call make_selection_buffer_s2(b)
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endif
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call fill_H_apply_buffer_no_selection(b%cur,b%det,N_int,0)
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endif
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call delete_selection_buffer(b)
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do k=1,N_states
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pt2_data % pt2(k) = pt2_data % pt2(k) * f(k)
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pt2_data % variance(k) = pt2_data % variance(k) * f(k)
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do l=1,N_states
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pt2_data % overlap(k,l) = pt2_data % overlap(k,l) * dsqrt(f(k)*f(l))
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pt2_data % overlap(l,k) = pt2_data % overlap(l,k) * dsqrt(f(k)*f(l))
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enddo
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pt2_data % rpt2(k) = &
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pt2_data % pt2(k)/(1.d0 + pt2_data % overlap(k,k))
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enddo
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pt2_overlap(:,:) = pt2_data % overlap(:,:)
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print *, 'Overlap of perturbed states:'
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do l=1,N_states
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print *, pt2_overlap(l,:)
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enddo
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print *, '-------'
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SOFT_TOUCH pt2_overlap
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call update_pt2_and_variance_weights(pt2_data, N_states)
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end subroutine
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subroutine selection_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call run_selection_slave(1,i,pt2_e0_denominator)
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end
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subroutine selection_collector(zmq_socket_pull, b, N, pt2_data)
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use f77_zmq
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use selection_types
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use bitmasks
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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type(selection_buffer), intent(inout) :: b
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integer, intent(in) :: N
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type(pt2_type), intent(inout) :: pt2_data
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type(pt2_type) :: pt2_data_tmp
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double precision :: pt2_mwen(N_states)
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double precision :: variance_mwen(N_states)
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double precision :: norm2_mwen(N_states)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer :: msg_size, rc, more
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integer :: acc, i, j, robin, ntask
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double precision, pointer :: val(:)
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integer(bit_kind), pointer :: det(:,:,:)
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integer, allocatable :: task_id(:)
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type(selection_buffer) :: b2
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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call create_selection_buffer(N, N*2, b2)
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integer :: k
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double precision :: rss
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double precision, external :: memory_of_int
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rss = memory_of_int(N_det_generators)
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call check_mem(rss,irp_here)
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allocate(task_id(N_det_generators))
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more = 1
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pt2_data % pt2(:) = 0d0
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pt2_data % variance(:) = 0.d0
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pt2_data % overlap(:,:) = 0.d0
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call pt2_alloc(pt2_data_tmp,N_states)
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do while (more == 1)
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call pull_selection_results(zmq_socket_pull, pt2_data_tmp, b2%val(1), b2%det(1,1,1), b2%cur, task_id, ntask)
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call pt2_add(pt2_data, 1.d0, pt2_data_tmp)
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do i=1, b2%cur
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call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
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if (b2%val(i) > b%mini) exit
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end do
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do i=1, ntask
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if(task_id(i) == 0) then
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print *, "Error in collector"
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endif
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integer, external :: zmq_delete_task
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if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more) == -1) then
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stop 'Unable to delete task'
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endif
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end do
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end do
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call pt2_dealloc(pt2_data_tmp)
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call delete_selection_buffer(b2)
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call sort_selection_buffer(b)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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