BEGIN_PROVIDER [ integer, fragment_count ] implicit none BEGIN_DOC ! Number of fragments for the deterministic part END_DOC fragment_count = 1 !! (elec_alpha_num-n_core_orb)**2 END_PROVIDER subroutine run_mrcc_slave(thread,iproc,energy) use f77_zmq implicit none double precision, intent(in) :: energy(N_states_diag) integer, intent(in) :: thread, iproc integer :: rc, i integer :: worker_id, task_id(1), ctask, ltask character*(512) :: task integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket integer(ZMQ_PTR) :: zmq_to_qp_run_socket integer(ZMQ_PTR), external :: new_zmq_push_socket integer(ZMQ_PTR) :: zmq_socket_push logical :: done double precision,allocatable :: mrcc_detail(:,:) integer :: ind(1) integer :: Nindex integer(bit_kind),allocatable :: abuf(:,:,:) integer(bit_kind) :: mask(N_int,2), omask(N_int,2) double precision,allocatable :: delta_ij_loc(:,:,:) double precision,allocatable :: delta_ii_loc(:,:) !double precision,allocatable :: delta_ij_s2_loc(:,:,:) !double precision,allocatable :: delta_ii_s2_loc(:,:) integer :: h,p,n logical :: ok double precision :: contrib(N_states) allocate(delta_ij_loc(N_states,N_det_non_ref,2) & ,delta_ii_loc(N_states,2))! & !,delta_ij_s2_loc(N_states,N_det_non_ref,N_det_ref) & !,delta_ii_s2_loc(N_states, N_det_ref)) allocate(abuf(N_int, 2, N_det_non_ref)) allocate(mrcc_detail(N_states, N_det_generators)) zmq_to_qp_run_socket = new_zmq_to_qp_run_socket() zmq_socket_push = new_zmq_push_socket(thread) call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) if(worker_id == -1) then print *, "WORKER -1" call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) return end if !buf%N = 0 ctask = 1 Nindex=1 mrcc_detail = 0d0 do call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) done = task_id(ctask) == 0 if (done) then ctask = ctask - 1 else integer :: i_generator, i_i_generator, subset read (task,*) subset, ind ! if(buf%N == 0) then ! ! Only first time ! call create_selection_buffer(1, 2, buf) ! end if do i_i_generator=1, Nindex contrib = 0d0 i_generator = ind(i_i_generator) delta_ij_loc = 0d0 delta_ii_loc = 0d0 !delta_ij_s2_loc = 0d0 !delta_ii_s2_loc = 0d0 !call select_connected(i_generator,energy,mrcc_detail(1, i_i_generator),buf,subset) !!!!!!!!!!!!!!!!!!!!!! !if(mod(gen, 1000) == 0) print *, "mrcc ", gen, "/", N_det_generators do h=1, hh_shortcut(0) call apply_hole_local(psi_det_generators(1,1,i_generator), hh_exists(1, h), mask, ok, N_int) if(.not. ok) cycle omask = 0_bit_kind if(hh_exists(1, h) /= 0) omask = mask n = 1 do p=hh_shortcut(h), hh_shortcut(h+1)-1 call apply_particle_local(mask, pp_exists(1, p), abuf(1,1,n), ok, N_int) if(ok) n = n + 1 if(n > N_det_non_ref) stop "Buffer too small in MRCC..." end do n = n - 1 if(n /= 0) then call mrcc_part_dress_1c(delta_ij_loc(1,1,1), delta_ii_loc(1,1), delta_ij_loc(1,1,2), delta_ii_loc(1,2), & i_generator,n,abuf,N_int,omask,contrib) endif end do !!!!!!!!!!!!!!!!!!!!!! !print *, "contrib", i_generator, contrib mrcc_detail(:, i_i_generator) = contrib if(Nindex /= 1) stop "run_mrcc_slave multiple dress not supported" enddo endif if(done .or. (ctask == size(task_id)) ) then ! if(buf%N == 0 .and. ctask > 0) stop "uninitialized selection_buffer" do i=1, ctask call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i)) end do if(ctask > 0) then call push_mrcc_results(zmq_socket_push, Nindex, ind, mrcc_detail, delta_ij_loc(1,1,1), task_id(1), ctask) mrcc_detail(:,:Nindex) = 0d0 ! buf%cur = 0 end if ctask = 0 end if if(done) exit ctask = ctask + 1 end do call disconnect_from_taskserver(zmq_to_qp_run_socket,worker_id) call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket) call end_zmq_push_socket(zmq_socket_push,thread) ! call delete_selection_buffer(buf) end subroutine subroutine push_mrcc_results(zmq_socket_push, N, ind, mrcc_detail, delta_loc, task_id, ntask) use f77_zmq implicit none integer(ZMQ_PTR), intent(in) :: zmq_socket_push double precision, intent(in) :: mrcc_detail(N_states, N_det_generators) double precision, intent(in) :: delta_loc(N_states, N_det_non_ref, 2) integer, intent(in) :: ntask, N, ind(*), task_id(*) integer :: rc, i if(N/=1) stop "mrcc_stoch, tried to push N>1" rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE) if(rc /= 4) stop "push" rc = f77_zmq_send( zmq_socket_push, ind, 4*N, ZMQ_SNDMORE) if(rc /= 4*N) stop "push" rc = f77_zmq_send( zmq_socket_push, mrcc_detail, 8*N_states*N, ZMQ_SNDMORE) if(rc /= 8*N_states*N) stop "push" rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,1), 8*N_states*N_det_non_ref*N, ZMQ_SNDMORE) if(rc /= 8*N_states*N_det_non_ref*N) stop "push" rc = f77_zmq_send( zmq_socket_push, delta_loc(1,1,2), 8*N_states*N_det_non_ref*N, ZMQ_SNDMORE) if(rc /= 8*N_states*N_det_non_ref*N) stop "push" rc = f77_zmq_send( zmq_socket_push, ntask, 4, ZMQ_SNDMORE) if(rc /= 4) stop "push" rc = f77_zmq_send( zmq_socket_push, task_id, ntask*4, 0) if(rc /= 4*ntask) stop "push" ! Activate is zmq_socket_push is a REQ IRP_IF ZMQ_PUSH IRP_ELSE character*(2) :: ok rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0) IRP_ENDIF end subroutine subroutine pull_mrcc_results(zmq_socket_pull, N, ind, mrcc_detail, delta_loc, task_id, ntask) use f77_zmq implicit none integer(ZMQ_PTR), intent(in) :: zmq_socket_pull double precision, intent(inout) :: mrcc_detail(N_states) double precision, intent(inout) :: delta_loc(N_states, N_det_non_ref, 2) double precision, allocatable :: mrcc_dress_mwen(:,:) integer, intent(out) :: ind(*) integer, intent(out) :: N, ntask, task_id(*) integer :: rc, rn, i allocate(mrcc_dress_mwen(N_states, N_det_non_ref)) rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0) if(rc /= 4) stop "pull" if(N /= 1) stop "mrcc : pull with N>1 not supported" rc = f77_zmq_recv( zmq_socket_pull, ind, 4, 0) if(rc /= 4*N) stop "pull" rc = f77_zmq_recv( zmq_socket_pull, mrcc_detail, N_states*8*N, 0) if(rc /= 8*N_states*N) stop "pull" !do i=1,N rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,1), N_states*8*N_det_non_ref, 0) if(rc /= 8*N_states*N_det_non_ref) stop "pull" !call add_to_dress_buffer(mrcc_dress(1), ind(i), mrcc_dress_mwen) !end do !do i=1,N rc = f77_zmq_recv( zmq_socket_pull, delta_loc(1,1,2), N_states*8*N_det_non_ref, 0) if(rc /= 8*N_states*N_det_non_ref) stop "pull" !call add_to_dress_buffer(mrcc_dress(2), ind(i), mrcc_dress_mwen) !end do rc = f77_zmq_recv( zmq_socket_pull, ntask, 4, 0) if(rc /= 4) stop "pull" rc = f77_zmq_recv( zmq_socket_pull, task_id, ntask*4, 0) if(rc /= 4*ntask) stop "pull" ! Activate is zmq_socket_pull is a REP IRP_IF ZMQ_PUSH IRP_ELSE rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) IRP_ENDIF end subroutine BEGIN_PROVIDER [ double precision, mrcc_workload, (N_det_generators) ] integer :: i do i=1,N_det_generators mrcc_workload(i) = dfloat(N_det_generators - i + 1)**2 end do mrcc_workload = mrcc_workload / sum(mrcc_workload) END_PROVIDER