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