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Fixed pt2 stoch

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This commit is contained in:
Anthony Scemama 2017-05-09 21:21:16 +02:00
parent 04e1a90c6a
commit 92832b8ed6
2 changed files with 2 additions and 6 deletions
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2
plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f
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@ -212,6 +212,7 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), & allocate(actually_computed(N_det_generators), parts_to_get(N_det_generators), &
pt2_mwen(N_states, N_det_generators) ) pt2_mwen(N_states, N_det_generators) )
pt2_mwen(1:N_states, 1:N_det_generators) =0.d0
do i=1,N_det_generators do i=1,N_det_generators
actually_computed(i) = computed(i) actually_computed(i) = computed(i)
enddo enddo
@ -271,7 +272,6 @@ subroutine pt2_collector(E, b, tbc, comb, Ncomb, computed, pt2_detail, sumabove,
timeLast = time timeLast = time
do i=1, first_det_of_teeth(1)-1 do i=1, first_det_of_teeth(1)-1
if(.not.(actually_computed(i))) then if(.not.(actually_computed(i))) then
! print *, "PT2 : deterministic part not finished"
cycle pullLoop cycle pullLoop
end if end if
end do end do

6
plugins/Full_CI_ZMQ/run_pt2_slave.irp.f
View File

@ -43,7 +43,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
do do
call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task) call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id(ctask), task)
done = task_id(ctask) == 0 done = task_id(ctask) == 0
if (done) then if (done) then
ctask = ctask - 1 ctask = ctask - 1
else else
@ -145,10 +145,6 @@ subroutine pull_pt2_results(zmq_socket_pull, N, index, pt2_detail, task_id, ntas
! Activate is zmq_socket_pull is a REP ! Activate is zmq_socket_pull is a REP
rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0) rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
do i=N+1,N_det_generators
pt2_detail(1:N_states,i) = 0.d0
enddo
end subroutine end subroutine