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https://github.com/LCPQ/quantum_package
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davidson_slave sparse output
This commit is contained in:
Yann Garniron
parent
272482e8fa
commit
521c37add9
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@ -11,18 +11,19 @@ subroutine davidson_process(block, N, idx, vt, st)
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integer , intent(in) :: block
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integer , intent(inout) :: N
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integer , intent(inout) :: idx(N_det)
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double precision , intent(inout) :: vt(N_states, N_det)
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double precision , intent(inout) :: st(N_states, N_det)
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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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double precision , intent(inout) :: st(N_states, dav_size)
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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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! print *, "processing block", block, "/", shortcut_(0,1)
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vt = 0d0
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st = 0d0
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N = dav_size ! N_det
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N = dav_size
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do i=1,N
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idx(i) = i
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end do
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@ -68,6 +69,19 @@ 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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N = 0
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do i=1, dav_size
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if(vt(1, i) /= 0d0 .or. st(1, i) /= 0d0) then
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N = N+1
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do istate=1,N_states
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vt (istate,N) = vt (istate,i)
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st (istate,N) = st (istate,i)
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idx(N) = i
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enddo
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end if
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end do
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! print *, "done processing block", block, "/", shortcut_(0,1)
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end subroutine
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@ -82,8 +96,8 @@ subroutine davidson_collect(block, N, idx, vt, st , v0, s0)
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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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double precision , intent(inout) :: v0(N_det, N_states)
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double precision , intent(inout) :: s0(N_det, N_states)
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double precision , intent(inout) :: v0(dav_size, N_states)
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double precision , intent(inout) :: s0(dav_size, N_states)
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integer :: i
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@ -101,7 +115,7 @@ subroutine davidson_init(zmq_to_qp_run_socket)
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integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket ! 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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call new_parallel_job(zmq_to_qp_run_socket,"davidson")
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end subroutine
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@ -166,7 +180,8 @@ 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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@ -192,11 +207,10 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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double precision , allocatable :: st(:,:)
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allocate(idx(N_det))
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allocate(vt(N_states, N_det))
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allocate(st(N_states, N_det))
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allocate(idx(dav_size))
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allocate(vt(N_states, dav_size))
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allocate(st(N_states, dav_size))
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!call hobo_get()
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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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@ -205,6 +219,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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call davidson_process(block,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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end do
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@ -255,9 +270,9 @@ subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id
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integer ,intent(out) :: task_id
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integer ,intent(out) :: block
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integer ,intent(out) :: N
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integer ,intent(out) :: idx(N_det)
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double precision ,intent(out) :: vt(N_states, N_det)
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double precision ,intent(out) :: st(N_states, N_det)
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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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double precision ,intent(out) :: st(N_states, dav_size)
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integer :: rc
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@ -266,7 +281,7 @@ subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, task_id
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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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rc = f77_zmq_recv( zmq_socket_pull, idx, 4*N, 0)
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if(rc /= 4*N) stop "davidson_push_results failed to pull idx"
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@ -289,8 +304,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
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integer(ZMQ_PTR), intent(in) :: zmq_socket_pull
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double precision ,intent(inout) :: v0(N_det, N_states)
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double precision ,intent(inout) :: s0(N_det, N_states)
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double precision ,intent(inout) :: v0(dav_size, N_states)
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double precision ,intent(inout) :: s0(dav_size, N_states)
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integer :: more, task_id
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@ -300,20 +315,27 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:)
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double precision , allocatable :: st(:,:)
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integer :: deleted
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logical, allocatable :: done(:)
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allocate(done(shortcut_(0,1)))
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deleted = 0
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done = .false.
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allocate(idx(N_det))
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allocate(vt(N_states, N_det))
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allocate(st(N_states, N_det))
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allocate(idx(dav_size))
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allocate(vt(N_states, dav_size))
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allocate(st(N_states, dav_size))
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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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! 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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! print *, "DELETED", deleted, done
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end do
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! print *, "done collector"
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end subroutine
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@ -330,8 +352,8 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
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integer :: i
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integer, external :: omp_get_thread_num
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double precision , intent(inout) :: v0(N_det, N_states)
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double precision , intent(inout) :: s0(N_det, N_states)
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double precision , intent(inout) :: v0(dav_size, N_states)
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double precision , intent(inout) :: s0(dav_size, N_states)
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call zmq_set_running(zmq_to_qp_run_socket)
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@ -342,7 +364,7 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
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PROVIDE nproc
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!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
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!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(3) !!!!!!!!!!!!!!!!!!!!!!!!!!!!!! NPROC !!!!!
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i = omp_get_thread_num()
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if (i==0) then
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
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@ -380,8 +402,8 @@ subroutine davidson_miniserver_run()
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rc = f77_zmq_recv(responder, buffer, 5, 0)
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if (buffer(1:rc) /= 'end') then
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rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
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rc = f77_zmq_send (responder, dav_det, 16*N_int*N_det, ZMQ_SNDMORE)
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rc = f77_zmq_send (responder, dav_ut, 8*N_det*N_states, 0)
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rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, ZMQ_SNDMORE)
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rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states, 0)
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else
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rc = f77_zmq_send (responder, "end", 3, 0)
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exit
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@ -412,6 +434,7 @@ 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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@ -439,6 +462,8 @@ subroutine davidson_miniserver_get()
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TOUCH dav_size
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rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)
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rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states, 0)
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TOUCH dav_det dav_ut
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rc = f77_zmq_close(requester)
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rc = f77_zmq_ctx_destroy(context)
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@ -455,10 +480,6 @@ BEGIN_PROVIDER [ double precision, dav_ut, (N_states, dav_size) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ut, (N_states, N_det) ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer, dav_size ]
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END_PROVIDER
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@ -44,7 +44,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij
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double precision, allocatable :: vt(:,:)
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! double precision, allocatable :: ut(:,:)
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double precision, allocatable :: ut(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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@ -197,7 +197,7 @@ 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(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij,s2
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double precision, allocatable :: vt(:,:), st(:,:)
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!double precision, allocatable :: ut(:,:)
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double precision, allocatable :: ut(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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@ -222,7 +222,7 @@ 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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PROVIDE ref_bitmask_energy
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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!allocate(ut(N_st_8,n))
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allocate(ut(N_st_8,n))
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v_0 = 0.d0
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s_0 = 0.d0
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@ -240,9 +240,8 @@ 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_size = n
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dav_det = psi_det
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dav_ut = ut
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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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enddo
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