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https://github.com/QuantumPackage/qp2.git
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Fixed davidson ZMQ termination
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5a8a4fb37e
commit
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@ -519,7 +519,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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else
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call pull_pt2_results(zmq_socket_pull, index, eI_task, vI_task, nI_task, task_id, n_tasks, b2)
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if (zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending) == -1) then
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stop 'Unable to delete tasks'
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stop 'PT2: Unable to delete tasks (send)'
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endif
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do i=1,n_tasks
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eI(1:N_states, index(i)) += eI_task(1:N_states,i)
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@ -533,7 +533,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
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end do
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if (zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
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stop 'Unable to delete tasks'
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stop 'PT2: Unable to delete tasks (recv)'
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endif
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end if
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end do
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@ -31,7 +31,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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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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if (N_det > 1000000) then
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if (N_det > nproc*(elec_alpha_num * (mo_num-elec_alpha_num))**2) then
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call run_pt2_slave_large(thread,iproc,energy)
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else
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call run_pt2_slave_small(thread,iproc,energy)
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@ -236,7 +236,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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call create_selection_buffer(bsize, bsize*2, b)
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buffer_ready = .True.
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else
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ASSERT (N == b%N)
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ASSERT (b%N == bsize)
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endif
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double precision :: time0, time1
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@ -359,7 +359,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze
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do while (more == 1)
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call davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
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if (zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending) == -1) then
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stop 'Unable to delete task'
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stop 'davidson: Unable to delete task (send)'
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endif
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do j=1,N_st
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do i=imin,imax
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@ -368,7 +368,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze
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enddo
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enddo
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if (zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
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stop 'Unable to delete task'
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stop 'davidson: Unable to delete task (recv)'
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endif
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end do
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deallocate(v_t,s_t)
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@ -1127,6 +1127,7 @@ integer function zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending)
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integer :: rc
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character*(512) :: message
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character*(64) :: reply
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zmq_delete_task_async_recv = 0
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if (.not.sending) return
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sending = .False.
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reply = ''
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@ -1136,6 +1137,7 @@ integer function zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending)
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else if (reply(16:19) == 'done') then
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more = 0
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else
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print *, reply(1:rc)
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zmq_delete_task_async_recv = -1
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return
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endif
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