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https://github.com/LCPQ/quantum_package
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davidson locally reduces task results
This commit is contained in:
Yann Garniron
parent
e6b528fe03
commit
c3dd90e199
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@ -4,25 +4,20 @@
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use bitmasks
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use f77_zmq
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subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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subroutine davidson_process(blockb, blocke, vt, st)
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use f77_zmq
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implicit none
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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_diag, dav_size)
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double precision , intent(inout) :: st(N_states_diag, 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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logical, allocatable :: wrotten(:)
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integer, external :: omp_get_thread_num
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allocate(wrotten(dav_size))
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wrotten = .false.
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provide dav_det dav_ut shortcut_
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!useless calls not to provide in the parallel section
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call i_h_j (dav_det(1,1,1),dav_det(1,1,dav_size),n_int,hij)
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@ -31,7 +26,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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do sh = blockb, blocke
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(vt, st, wrotten, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=1,sh
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exa = 0
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@ -63,16 +58,6 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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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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!$OMP CRITICAL
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if(.not. wrotten(org_i)) then
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wrotten(org_i) = .true.
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vt (:,org_i) = 0d0
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st (:,org_i) = 0d0
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end if
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if(.not. wrotten(org_j)) then
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wrotten(org_j) = .true.
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vt (:,org_j) = 0d0
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st (:,org_j) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,org_i) += hij*dav_ut(istate,org_j)
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st (istate,org_i) += s2*dav_ut(istate,org_j)
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@ -89,7 +74,7 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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do sh=blockb,min(blocke, shortcut_(0,2))
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(vt, st, wrotten, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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@ -104,16 +89,6 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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call get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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!$OMP CRITICAL
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if(.not. wrotten(org_i)) then
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wrotten(org_i) = .true.
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vt (:,org_i) = 0d0
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st (:,org_i) = 0d0
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end if
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if(.not. wrotten(org_j)) then
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wrotten(org_j) = .true.
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vt (:,org_j) = 0d0
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st (:,org_j) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i)
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@ -127,18 +102,6 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st)
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enddo
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!$OMP END PARALLEL DO
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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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N = N+1
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do istate=1,N_states_diag
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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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end subroutine
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@ -262,7 +225,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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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_push
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integer,intent(in) :: worker_id
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integer :: task_id
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integer :: i, taskn, myTask, istate
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integer, allocatable :: task_id(:)
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character*(512) :: task
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@ -272,32 +236,59 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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double precision , allocatable :: vt(:,:)
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double precision , allocatable :: st(:,:)
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allocate(task_id(100))
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allocate(idx(dav_size))
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allocate(vt(N_states_diag, dav_size))
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allocate(st(N_states_diag, dav_size))
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vt = 0d0
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st = 0d0
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taskn = 0
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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,*) blockb, blocke
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, myTask, task)
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if(myTask /= 0) then
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read (task,*) blockb, blocke
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call davidson_process(blockb, blocke, vt, st)
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taskn += 1
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task_id(taskn) = myTask
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end if
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call davidson_process(blockb, blocke, N, idx, vt, st)
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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, blockb, blocke, N, idx, vt, st, task_id)
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if(myTask == 0 .or. taskn == size(task_id)) then
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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_diag
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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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do i = 1, taskn
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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(taskn /= 0) call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, taskn, task_id)
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if(myTask == 0) exit
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vt = 0d0
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st = 0d0
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taskn = 0
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end if
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end do
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end subroutine
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subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, task_id)
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subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, taskn, 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) :: task_id(100), taskn
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integer ,intent(in) :: blockb, blocke
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integer ,intent(in) :: N
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@ -324,18 +315,21 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st
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rc = f77_zmq_send( zmq_socket_push, st, 8*N_states_diag* N, ZMQ_SNDMORE)
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if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push st"
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rc = f77_zmq_send( zmq_socket_push, task_id, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to push task_id"
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rc = f77_zmq_send( zmq_socket_push, taskn, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push taskn"
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rc = f77_zmq_send( zmq_socket_push, task_id, 4*taskn, 0)
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if(rc /= 4*taskn) stop "davidson_push_results failed to push task_id"
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end subroutine
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subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, task_id)
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subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, taskn, 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) :: task_id(100), taskn
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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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@ -362,8 +356,11 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st
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rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states_diag* N, 0)
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if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull st"
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4, 0)
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if(rc /= 4) stop "davidson_pull_results failed to pull task_id"
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rc = f77_zmq_recv( zmq_socket_pull, taskn, 4, 0)
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if(rc /= 4) stop "davidson_pull_results failed to pull taskn"
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4*taskn, 0)
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if(rc /= 4*taskn) stop "davidson_pull_results failed to pull task_id"
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end subroutine
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@ -378,7 +375,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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double precision ,intent(inout) :: v0(dav_size, N_states_diag)
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double precision ,intent(inout) :: s0(dav_size, N_states_diag)
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integer :: more, task_id
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integer :: more, task_id(100), taskn
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integer :: blockb, blocke
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@ -387,6 +384,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
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double precision , allocatable :: st(:,:)
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integer :: i
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allocate(idx(dav_size))
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allocate(vt(N_states_diag, dav_size))
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allocate(st(N_states_diag, dav_size))
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@ -399,10 +398,13 @@ 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, blockb, blocke, N, idx, vt, st, task_id)
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call davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st, taskn, task_id)
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!DIR$ FORCEINLINE
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call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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do i=1,taskn
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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end do
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end do
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deallocate(idx,vt,st)
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@ -240,21 +240,19 @@ 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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touch dav_size
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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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workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
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if(workload > 100000) then
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if(workload > 1000) 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 > 0) call davidson_add_task(handler, 1, blockb)
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call davidson_run(handler, v_0, s_0)
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