mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-01 02:45:29 +02:00
Merge branch 'master' of https://github.com/garniron/quantum_package
Conflicts: src/ZMQ/utils.irp.f
This commit is contained in:
commit
e0e1b22a51
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@ -32,7 +32,7 @@ OPENMP : 1 ; Append OpenMP flags
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#
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[OPT]
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FC : -traceback
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FCFLAGS : -xHost -O0 -ip -ftz -g
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FCFLAGS : -xHost -O2 -ip -ftz -g
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# Profiling flags
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#################
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@ -61,7 +61,7 @@ let bind_socket ~socket_type ~socket ~address =
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with
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| Unix.Unix_error _ -> (Time.pause @@ Time.Span.of_float 1. ; loop (i-1) )
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| other_exception -> raise other_exception
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in loop 10
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in loop 60
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let hostname = lazy (
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@ -4,12 +4,12 @@
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use bitmasks
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use f77_zmq
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subroutine davidson_process(block, N, idx, vt, st)
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subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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implicit none
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integer , intent(in) :: block
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integer , intent(in) :: blockb, blocke
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integer , intent(inout) :: N
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integer , intent(inout) :: idx(dav_size)
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double precision , intent(inout) :: vt(N_states, dav_size)
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@ -18,12 +18,12 @@ subroutine davidson_process(block, N, idx, vt, st)
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integer :: i, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
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integer(bit_kind) :: sorted_i(N_int)
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double precision :: s2, hij
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logical :: wrotten(dav_size)
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logical, allocatable :: wrotten(:)
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allocate(wrotten(dav_size))
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wrotten = .false.
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sh = block
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do sh = blockb, blocke
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do sh2=1,sh
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exa = 0
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do ni=1,N_int
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@ -51,7 +51,7 @@ subroutine davidson_process(block, N, idx, vt, st)
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ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
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end do
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if(ext <= 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) ! psi_det
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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if(.not. wrotten(org_i)) then
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wrotten(org_i) = .true.
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@ -73,7 +73,8 @@ subroutine davidson_process(block, N, idx, vt, st)
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enddo
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enddo
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enddo
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enddo
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N = 0
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do i=1, dav_size
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if(wrotten(i)) then
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@ -90,11 +91,11 @@ end subroutine
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subroutine davidson_collect(block, N, idx, vt, st , v0, s0)
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subroutine davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
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implicit none
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integer , intent(in) :: block
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integer , intent(in) :: blockb, blocke
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integer , intent(in) :: N
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integer , intent(in) :: idx(N)
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double precision , intent(in) :: vt(N_states, N)
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@ -115,7 +116,7 @@ subroutine davidson_init(zmq_to_qp_run_socket)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket ! zmq_to_qp_run_socket
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integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket
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touch dav_size dav_det dav_ut
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call new_parallel_job(zmq_to_qp_run_socket,"davidson")
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@ -123,16 +124,16 @@ end subroutine
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subroutine davidson_add_task(zmq_to_qp_run_socket, block)
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subroutine davidson_add_task(zmq_to_qp_run_socket, blockb, blocke)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) ,intent(in) :: zmq_to_qp_run_socket
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integer ,intent(in) :: block
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integer ,intent(in) :: blockb, blocke
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character*(512) :: task
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write(task,*) block
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write(task,*) blockb, blocke
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call add_task_to_taskserver(zmq_to_qp_run_socket, task)
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end subroutine
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@ -161,7 +162,7 @@ subroutine davidson_run_slave(thread,iproc)
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integer, intent(in) :: thread, iproc
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integer :: worker_id, task_id, block
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integer :: worker_id, task_id, blockb, blocke
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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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@ -183,8 +184,6 @@ subroutine davidson_run_slave(thread,iproc)
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end if
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call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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! print *, "done slavin'"
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!call sleep(1)
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call disconnect_from_taskserver(zmq_to_qp_run_socket,zmq_socket_push,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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@ -203,7 +202,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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character*(512) :: task
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integer :: block
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integer :: blockb, blocke
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integer :: N
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:)
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@ -218,35 +217,38 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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do
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, task)
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if(task_id == 0) exit
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read (task,*) block
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read (task,*) blockb, blocke
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call davidson_process(block,N, idx, vt, st)
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call davidson_process(blockb, blocke, N, idx, vt, st)
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! reverse ?
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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call davidson_push_results(zmq_socket_push, block, N, idx, vt, st, task_id)
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call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
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end do
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end subroutine
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subroutine davidson_push_results(zmq_socket_push, block, N, idx, vt, st, task_id)
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subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
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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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integer ,intent(in) :: task_id
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integer ,intent(in) :: block
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integer ,intent(in) :: blockb, blocke
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integer ,intent(in) :: N
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integer ,intent(in) :: idx(N)
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double precision ,intent(in) :: vt(N_states, N)
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double precision ,intent(in) :: st(N_states, N)
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integer :: rc
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rc = f77_zmq_send( zmq_socket_push, block, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push block"
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rc = f77_zmq_send( zmq_socket_push, blockb, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push blockb"
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rc = f77_zmq_send( zmq_socket_push, blocke, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push blocke"
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rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push N"
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@ -265,13 +267,13 @@ end subroutine
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subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id)
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subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
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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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integer ,intent(out) :: task_id
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integer ,intent(out) :: block
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integer ,intent(out) :: blockb, blocke
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integer ,intent(out) :: N
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integer ,intent(out) :: idx(dav_size)
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double precision ,intent(out) :: vt(N_states, dav_size)
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@ -279,9 +281,12 @@ subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id
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integer :: rc
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rc = f77_zmq_recv( zmq_socket_pull, block, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull block"
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rc = f77_zmq_recv( zmq_socket_pull, blockb, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull blockb"
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rc = f77_zmq_recv( zmq_socket_pull, blocke, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull blocke"
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rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull N"
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@ -313,7 +318,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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integer :: more, task_id
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integer :: block
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integer :: blockb, blocke
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integer :: N
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:)
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@ -331,8 +336,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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more = 1
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do while (more == 1)
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call davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id)
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call davidson_collect(block, N, idx, vt, st , v0, s0)
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call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
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call davidson_collect(blockb, blocke, N, idx, vt, st , v0, s0)
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! done(block) = .true.
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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deleted += 1
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@ -437,7 +442,6 @@ subroutine davidson_miniserver_end()
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rc = f77_zmq_recv(requester, buf, 3, 0)
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rc = f77_zmq_close(requester)
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rc = f77_zmq_ctx_destroy(context)
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! print *, "closed miniserver"
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end subroutine
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@ -491,4 +495,4 @@ END_PROVIDER
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implicit none
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call sort_dets_ab_v(dav_det, sorted_(1,1,1), sort_idx_(1,1), shortcut_(0,1), version_(1,1,1), dav_size, N_int)
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call sort_dets_ba_v(dav_det, sorted_(1,1,2), sort_idx_(1,2), shortcut_(0,2), version_(1,1,2), dav_size, N_int)
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END_PROVIDER
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END_PROVIDER
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@ -209,6 +209,7 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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integer :: N_st_8
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integer, external :: align_double
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integer :: workload, blockb, blocke
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!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
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integer(ZMQ_PTR) :: handler
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@ -242,10 +243,21 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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dav_det = psi_det
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dav_ut = ut
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workload = 0
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blockb = shortcut(0,1)
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blocke = blockb
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call davidson_init(handler)
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do sh=shortcut(0,1),1,-1
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call davidson_add_task(handler, sh)
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workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
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if(workload > 10000) then
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blocke = sh
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call davidson_add_task(handler, blocke, blockb)
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blockb = sh-1
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workload = 0
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end if
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enddo
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if(blockb) call davidson_add_task(handler, 1, blockb)
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call davidson_run(handler, v_0, s_0)
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