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