diff --git a/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f b/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f deleted file mode 100644 index 22db643f..00000000 --- a/plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f +++ /dev/null @@ -1,234 +0,0 @@ -subroutine ZMQ_selection(N_in, pt2_data) - use f77_zmq - use selection_types - - implicit none - - 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_tc_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 - diff --git a/src/cipsi/zmq_selection.irp.f b/src/cipsi_utils/zmq_selection.irp.f similarity index 100% rename from src/cipsi/zmq_selection.irp.f rename to src/cipsi_utils/zmq_selection.irp.f