mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
Merge branch 'develop' into develop_manu
This commit is contained in:
eginer
commit
e41e34be58
@ -11,9 +11,15 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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BEGIN_DOC
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! E0 in the denominator of the PT2
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END_DOC
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integer :: i,j
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if (initialize_pt2_E0_denominator) then
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if (h0_type == "EN") then
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pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
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else if (h0_type == "HF") then
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do i=1,N_states
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j = maxloc(abs(psi_coef(:,i)),1)
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pt2_E0_denominator(i) = psi_det_hii(j)
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enddo
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else if (h0_type == "Barycentric") then
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pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
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else if (h0_type == "Variance") then
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@ -24,7 +30,9 @@ BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
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print *, h0_type, ' not implemented'
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stop
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endif
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call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
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do i=1,N_states
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call write_double(6,pt2_E0_denominator(i)+nuclear_repulsion, 'PT2 Energy denominator')
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enddo
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else
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pt2_E0_denominator = -huge(1.d0)
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endif
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@ -248,8 +248,8 @@ subroutine ZMQ_pt2(E, pt2,relative_error, error, variance, norm, N_in)
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+ 64.d0*pt2_n_tasks_max & ! task
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+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
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+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
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+ 2.d0*(N_int*2.d0*N_in + N_in) & ! selection buffers
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+ 1.d0*(N_int*2.d0*N_in + N_in) & ! sort/merge selection buffers
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
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+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
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+ 2.0d0*(ii) & ! preinteresting, interesting,
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! prefullinteresting, fullinteresting
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+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
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@ -350,7 +350,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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double precision, allocatable :: nI(:,:), nI_task(:,:), T3(:)
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integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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integer, external :: zmq_delete_tasks
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integer, external :: zmq_delete_tasks_async_send
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integer, external :: zmq_delete_tasks_async_recv
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integer, external :: zmq_abort
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integer, external :: pt2_find_sample_lr
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@ -364,7 +365,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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integer, allocatable :: f(:)
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logical, allocatable :: d(:)
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logical :: do_exit, stop_now
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logical :: do_exit, stop_now, sending
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logical, external :: qp_stop
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type(selection_buffer) :: b2
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@ -372,6 +373,8 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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sending =.False.
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rss = memory_of_int(pt2_n_tasks_max*2+N_det_generators*2)
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rss += memory_of_double(N_states*N_det_generators)*3.d0
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rss += memory_of_double(N_states*pt2_n_tasks_max)*3.d0
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@ -422,6 +425,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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stop_now = .false.
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do while (n <= N_det_generators)
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if(f(pt2_J(n)) == 0) then
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!print *, 'f(pt2_J(n)) == 0'
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d(pt2_J(n)) = .true.
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do while(d(U+1))
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U += 1
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@ -447,6 +451,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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! Add Stochastic part
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c = pt2_R(n)
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if(c > 0) then
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!print *, 'c>0'
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x = 0d0
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x2 = 0d0
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x3 = 0d0
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@ -500,7 +505,7 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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exit
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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(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more) == -1) then
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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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endif
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do i=1,n_tasks
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@ -511,12 +516,19 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2, error, varianc
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end do
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do i=1, b2%cur
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call add_to_selection_buffer(b, b2%det(1,1,i), b2%val(i))
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! We assume the pulled buffer is sorted
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if (b2%val(i) > b%mini) exit
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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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endif
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end if
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end do
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!print *, 'deleting b2'
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call delete_selection_buffer(b2)
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!print *, 'sorting b'
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call sort_selection_buffer(b)
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!print *, 'done'
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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end subroutine
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@ -1,4 +1,3 @@
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subroutine run_pt2_slave(thread,iproc,energy)
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use f77_zmq
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use selection_types
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@ -18,7 +17,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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integer(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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type(selection_buffer) :: b, b2
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type(selection_buffer) :: b
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logical :: done, buffer_ready
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double precision,allocatable :: pt2(:,:), variance(:,:), norm(:,:)
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@ -27,6 +26,9 @@ subroutine run_pt2_slave(thread,iproc,energy)
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double precision :: rss
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double precision, external :: memory_of_double, memory_of_int
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integer :: bsize ! Size of selection buffers
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logical :: sending
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rss = memory_of_int(pt2_n_tasks_max)*67.d0
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rss += memory_of_double(pt2_n_tasks_max)*(N_states*3)
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call check_mem(rss,irp_here)
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@ -50,6 +52,7 @@ subroutine run_pt2_slave(thread,iproc,energy)
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buffer_ready = .False.
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n_tasks = 1
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sending = .False.
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done = .False.
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n_tasks = 1
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do while (.not.done)
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@ -72,8 +75,8 @@ subroutine run_pt2_slave(thread,iproc,energy)
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enddo
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if (b%N == 0) then
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! Only first time
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call create_selection_buffer(N, N*2, b)
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call create_selection_buffer(N, N*2, b2)
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bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
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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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@ -100,14 +103,14 @@ subroutine run_pt2_slave(thread,iproc,energy)
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done = .true.
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endif
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call sort_selection_buffer(b)
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call merge_selection_buffers(b,b2)
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call push_pt2_results(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks)
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b%mini = b2%mini
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_send(zmq_socket_push, i_generator, pt2, variance, norm, b, task_id, n_tasks,sending)
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b%cur=0
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! Try to adjust n_tasks around nproc/8 seconds per job
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n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/8) / (time1 - time0 + 1.d0)))
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! Try to adjust n_tasks around nproc/2 seconds per job
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n_tasks = min(2*n_tasks,int( dble(n_tasks * nproc/2) / (time1 - time0 + 1.d0)))
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end do
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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integer, external :: disconnect_from_taskserver
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do i=1,300
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@ -120,7 +123,6 @@ subroutine run_pt2_slave(thread,iproc,energy)
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call end_zmq_to_qp_run_socket(zmq_to_qp_run_socket)
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if (buffer_ready) then
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call delete_selection_buffer(b)
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call delete_selection_buffer(b2)
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endif
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end subroutine
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@ -226,6 +228,129 @@ IRP_ENDIF
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end subroutine
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subroutine push_pt2_results_async_send(zmq_socket_push, index, pt2, variance, norm, b, task_id, n_tasks, sending)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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double precision, intent(in) :: pt2(N_states,n_tasks)
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double precision, intent(in) :: variance(N_states,n_tasks)
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double precision, intent(in) :: norm(N_states,n_tasks)
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integer, intent(in) :: n_tasks, index(n_tasks), task_id(n_tasks)
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type(selection_buffer), intent(inout) :: b
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logical, intent(inout) :: sending
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integer :: rc
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if (sending) then
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print *, irp_here, ': sending is true'
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stop -1
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endif
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sending = .True.
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rc = f77_zmq_send( zmq_socket_push, n_tasks, 4, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 4) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, index, 4*n_tasks, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 4*n_tasks) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, pt2, 8*N_states*n_tasks, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 8*N_states*n_tasks) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, variance, 8*N_states*n_tasks, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 8*N_states*n_tasks) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, norm, 8*N_states*n_tasks, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 8*N_states*n_tasks) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, task_id, n_tasks*4, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 4*n_tasks) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, b%cur, 4, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 4) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, b%val, 8*b%cur, ZMQ_SNDMORE)
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if (rc == -1) then
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return
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else if(rc /= 8*b%cur) then
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stop 'push'
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endif
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rc = f77_zmq_send( zmq_socket_push, b%det, bit_kind*N_int*2*b%cur, 0)
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if (rc == -1) then
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return
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else if(rc /= N_int*2*8*b%cur) then
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stop 'push'
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endif
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end subroutine
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subroutine push_pt2_results_async_recv(zmq_socket_push,mini,sending)
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use f77_zmq
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use selection_types
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implicit none
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integer(ZMQ_PTR), intent(in) :: zmq_socket_push
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double precision, intent(out) :: mini
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logical, intent(inout) :: sending
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integer :: rc
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if (.not.sending) return
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! Activate is zmq_socket_push is a REQ
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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character*(2) :: ok
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rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
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if (rc == -1) then
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return
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else if ((rc /= 2).and.(ok(1:2) /= 'ok')) then
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print *, irp_here//': error in receiving ok'
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stop -1
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endif
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rc = f77_zmq_recv( zmq_socket_push, mini, 8, 0)
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IRP_ENDIF
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sending = .False.
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end subroutine
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subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id, n_tasks, b)
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use f77_zmq
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use selection_types
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@ -315,7 +440,7 @@ subroutine pull_pt2_results(zmq_socket_pull, index, pt2, variance, norm, task_id
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! Activate is zmq_socket_pull is a REP
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IRP_IF ZMQ_PUSH
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IRP_ELSE
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rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, 0)
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rc = f77_zmq_send( zmq_socket_pull, 'ok', 2, ZMQ_SNDMORE)
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if (rc == -1) then
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n_tasks = 1
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task_id(1) = 0
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@ -323,6 +448,7 @@ IRP_ELSE
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print *, irp_here//': error in sending ok'
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stop -1
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endif
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rc = f77_zmq_send( zmq_socket_pull, b%mini, 8, 0)
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IRP_ENDIF
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end subroutine
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@ -55,12 +55,13 @@ subroutine run_selection_slave(thread,iproc,energy)
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if (done) then
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ctask = ctask - 1
|
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else
|
||||
integer :: i_generator, N, subset
|
||||
integer :: i_generator, N, subset, bsize
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read(task,*) subset, i_generator, N
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if(buf%N == 0) then
|
||||
! Only first time
|
||||
call create_selection_buffer(N, N*2, buf)
|
||||
call create_selection_buffer(N, N*2, buf2)
|
||||
bsize = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
|
||||
call create_selection_buffer(bsize, bsize*2, buf)
|
||||
! call create_selection_buffer(N, N*2, buf2)
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||||
buffer_ready = .True.
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||||
else
|
||||
ASSERT (N == buf%N)
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||||
@ -83,9 +84,9 @@ subroutine run_selection_slave(thread,iproc,energy)
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||||
end do
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||||
if(ctask > 0) then
|
||||
call sort_selection_buffer(buf)
|
||||
call merge_selection_buffers(buf,buf2)
|
||||
! call merge_selection_buffers(buf,buf2)
|
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call push_selection_results(zmq_socket_push, pt2, variance, norm, buf, task_id(1), ctask)
|
||||
buf%mini = buf2%mini
|
||||
! buf%mini = buf2%mini
|
||||
pt2(:) = 0d0
|
||||
variance(:) = 0d0
|
||||
norm(:) = 0d0
|
||||
@ -108,7 +109,7 @@ subroutine run_selection_slave(thread,iproc,energy)
|
||||
call end_zmq_push_socket(zmq_socket_push,thread)
|
||||
if (buffer_ready) then
|
||||
call delete_selection_buffer(buf)
|
||||
call delete_selection_buffer(buf2)
|
||||
! call delete_selection_buffer(buf2)
|
||||
endif
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||||
end subroutine
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||||
|
||||
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||||
@ -153,9 +153,6 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
logical :: monoAdo, monoBdo
|
||||
integer :: maskInd
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double, memory_of_int
|
||||
|
||||
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
|
||||
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_order psi_bilinear_matrix_order
|
||||
PROVIDE psi_bilinear_matrix_transp_rows_loc psi_bilinear_matrix_transp_columns
|
||||
@ -241,8 +238,8 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
|
||||
|
||||
allocate(preinteresting(0:32), prefullinteresting(0:32), &
|
||||
interesting(0:32), fullinteresting(0:32))
|
||||
preinteresting(0) = 0
|
||||
prefullinteresting(0) = 0
|
||||
preinteresting(:) = 0
|
||||
prefullinteresting(:) = 0
|
||||
|
||||
do i=1,N_int
|
||||
negMask(i,1) = not(psi_det_generators(i,1,i_generator))
|
||||
@ -645,13 +642,11 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
negMask(i,2) = not(mask(i,2))
|
||||
end do
|
||||
|
||||
do i=1, N_sel ! interesting(0)
|
||||
!i = interesting(ii)
|
||||
do i=1, N_sel
|
||||
if (interesting(i) < 0) then
|
||||
stop 'prefetch interesting(i) and det(i)'
|
||||
endif
|
||||
|
||||
|
||||
mobMask(1,1) = iand(negMask(1,1), det(1,1,i))
|
||||
mobMask(1,2) = iand(negMask(1,2), det(1,2,i))
|
||||
nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
|
||||
@ -682,10 +677,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
end if
|
||||
end if
|
||||
|
||||
if (interesting(i) >= i_gen) then
|
||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
|
||||
if (interesting(i) >= i_gen) then
|
||||
perMask(1,1) = iand(mask(1,1), not(det(1,1,i)))
|
||||
perMask(1,2) = iand(mask(1,2), not(det(1,2,i)))
|
||||
do j=2,N_int
|
||||
@ -704,9 +699,14 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere
|
||||
else
|
||||
call get_d0(det(1,1,i), phasemask, bannedOrb, banned, mat, mask, h, p, sp, psi_selectors_coef_transp(1, interesting(i)))
|
||||
end if
|
||||
else
|
||||
if(nt == 4) call past_d2(banned, p, sp)
|
||||
if(nt == 3) call past_d1(bannedOrb, p)
|
||||
else if(nt == 4) then
|
||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
call past_d2(banned, p, sp)
|
||||
else if(nt == 3) then
|
||||
call bitstring_to_list_in_selection(mobMask(1,1), p(1,1), p(0,1), N_int)
|
||||
call bitstring_to_list_in_selection(mobMask(1,2), p(1,2), p(0,2), N_int)
|
||||
call past_d1(bannedOrb, p)
|
||||
end if
|
||||
end do
|
||||
|
||||
|
||||
@ -2,6 +2,10 @@
|
||||
subroutine create_selection_buffer(N, siz_, res)
|
||||
use selection_types
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Allocates the memory for a selection buffer.
|
||||
! The arrays have dimension siz_ and the maximum number of elements is N
|
||||
END_DOC
|
||||
|
||||
integer, intent(in) :: N, siz_
|
||||
type(selection_buffer), intent(out) :: res
|
||||
|
||||
@ -251,8 +251,8 @@ subroutine run_slave_main
|
||||
+ 64.d0*pt2_n_tasks_max & ! task
|
||||
+ 3.d0*pt2_n_tasks_max*N_states & ! pt2, variance, norm
|
||||
+ 1.d0*pt2_n_tasks_max & ! i_generator, subset
|
||||
+ 2.d0*(N_int*2.d0*N_det+ N_det) & ! selection buffers
|
||||
+ 1.d0*(N_int*2.d0*N_det+ N_det) & ! sort/merge selection buffers
|
||||
+ 2.d0*(N_int*2.d0*ii+ ii) & ! selection buffer
|
||||
+ 1.d0*(N_int*2.d0*ii+ ii) & ! sort selection buffer
|
||||
+ 2.0d0*(ii) & ! preinteresting, interesting,
|
||||
! prefullinteresting, fullinteresting
|
||||
+ 2.0d0*(N_int*2*ii) & ! minilist, fullminilist
|
||||
|
||||
@ -10,7 +10,7 @@ subroutine run_stochastic_cipsi
|
||||
|
||||
double precision :: rss
|
||||
double precision, external :: memory_of_double
|
||||
PROVIDE H_apply_buffer_allocated
|
||||
PROVIDE H_apply_buffer_allocated N_generators_bitmask
|
||||
|
||||
threshold_generators = 1.d0
|
||||
SOFT_TOUCH threshold_generators
|
||||
|
||||
@ -139,6 +139,8 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
|
||||
! Run tasks
|
||||
! ---------
|
||||
|
||||
logical :: sending
|
||||
sending=.False.
|
||||
|
||||
allocate(v_t(N_st,N_det), s_t(N_st,N_det))
|
||||
do
|
||||
@ -158,9 +160,11 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze,
|
||||
if (task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id) == -1) then
|
||||
print *, irp_here, 'Unable to send task_done'
|
||||
endif
|
||||
call davidson_push_results(zmq_socket_push, v_t, s_t, imin, imax, task_id)
|
||||
call davidson_push_results_async_recv(zmq_socket_push, sending)
|
||||
call davidson_push_results_async_send(zmq_socket_push, v_t, s_t, imin, imax, task_id, sending)
|
||||
end do
|
||||
deallocate(u_t,v_t, s_t)
|
||||
call davidson_push_results_async_recv(zmq_socket_push, sending)
|
||||
|
||||
end subroutine
|
||||
|
||||
@ -210,6 +214,73 @@ IRP_ENDIF
|
||||
|
||||
end subroutine
|
||||
|
||||
subroutine davidson_push_results_async_send(zmq_socket_push, v_t, s_t, imin, imax, task_id,sending)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Push the results of $H | U \rangle$ from a worker to the master.
|
||||
END_DOC
|
||||
|
||||
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
|
||||
integer ,intent(in) :: task_id, imin, imax
|
||||
double precision ,intent(in) :: v_t(N_states_diag,N_det)
|
||||
double precision ,intent(in) :: s_t(N_states_diag,N_det)
|
||||
logical ,intent(inout) :: sending
|
||||
integer :: rc, sz
|
||||
integer*8 :: rc8
|
||||
|
||||
if (sending) then
|
||||
print *, irp_here, ': sending=true'
|
||||
stop -1
|
||||
endif
|
||||
sending = .True.
|
||||
|
||||
sz = (imax-imin+1)*N_states_diag
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, task_id, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop 'davidson_push_results failed to push task_id'
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, imin, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop 'davidson_push_results failed to push imin'
|
||||
|
||||
rc = f77_zmq_send( zmq_socket_push, imax, 4, ZMQ_SNDMORE)
|
||||
if(rc /= 4) stop 'davidson_push_results failed to push imax'
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, v_t(1,imin), 8_8*sz, ZMQ_SNDMORE)
|
||||
if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push vt'
|
||||
|
||||
rc8 = f77_zmq_send8( zmq_socket_push, s_t(1,imin), 8_8*sz, 0)
|
||||
if(rc8 /= 8_8*sz) stop 'davidson_push_results failed to push st'
|
||||
|
||||
end subroutine
|
||||
|
||||
subroutine davidson_push_results_async_recv(zmq_socket_push,sending)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Push the results of $H | U \rangle$ from a worker to the master.
|
||||
END_DOC
|
||||
|
||||
integer(ZMQ_PTR) ,intent(in) :: zmq_socket_push
|
||||
logical ,intent(inout) :: sending
|
||||
|
||||
integer :: rc
|
||||
|
||||
if (.not.sending) return
|
||||
! Activate is zmq_socket_push is a REQ
|
||||
IRP_IF ZMQ_PUSH
|
||||
IRP_ELSE
|
||||
character*(2) :: ok
|
||||
rc = f77_zmq_recv( zmq_socket_push, ok, 2, 0)
|
||||
if ((rc /= 2).and.(ok(1:2)/='ok')) then
|
||||
print *, irp_here, ': f77_zmq_recv( zmq_socket_push, ok, 2, 0)'
|
||||
stop -1
|
||||
endif
|
||||
IRP_ENDIF
|
||||
sending = .False.
|
||||
|
||||
end subroutine
|
||||
|
||||
|
||||
|
||||
subroutine davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
|
||||
@ -275,22 +346,28 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull, v0, s0, sze
|
||||
integer :: more, task_id, imin, imax
|
||||
|
||||
double precision, allocatable :: v_t(:,:), s_t(:,:)
|
||||
logical :: sending
|
||||
integer :: i,j
|
||||
integer, external :: zmq_delete_task_async_send
|
||||
integer, external :: zmq_delete_task_async_recv
|
||||
|
||||
allocate(v_t(N_st,N_det), s_t(N_st,N_det))
|
||||
v0 = 0.d0
|
||||
s0 = 0.d0
|
||||
more = 1
|
||||
sending = .False.
|
||||
do while (more == 1)
|
||||
call davidson_pull_results(zmq_socket_pull, v_t, s_t, imin, imax, task_id)
|
||||
if (zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending) == -1) then
|
||||
stop 'Unable to delete task'
|
||||
endif
|
||||
do j=1,N_st
|
||||
do i=imin,imax
|
||||
v0(i,j) = v0(i,j) + v_t(j,i)
|
||||
s0(i,j) = s0(i,j) + s_t(j,i)
|
||||
enddo
|
||||
enddo
|
||||
integer, external :: zmq_delete_task
|
||||
if (zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more) == -1) then
|
||||
if (zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending) == -1) then
|
||||
stop 'Unable to delete task'
|
||||
endif
|
||||
end do
|
||||
|
||||
@ -8,5 +8,6 @@ BEGIN_PROVIDER [ character*32,h0_type ]
|
||||
else
|
||||
h0_type = 'EN'
|
||||
endif
|
||||
! h0_type = 'HF'
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -246,7 +246,7 @@ IRP_ENDIF
|
||||
! stop 'Unable to set ZMQ_RCVBUF on pull socket'
|
||||
! endif
|
||||
|
||||
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,8,4)
|
||||
rc = f77_zmq_setsockopt(new_zmq_pull_socket,ZMQ_RCVHWM,50,4)
|
||||
if (rc /= 0) then
|
||||
stop 'Unable to set ZMQ_RCVHWM on pull socket'
|
||||
endif
|
||||
@ -1085,6 +1085,62 @@ integer function zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,mo
|
||||
endif
|
||||
end
|
||||
|
||||
integer function zmq_delete_task_async_send(zmq_to_qp_run_socket,task_id,sending)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! When a task is done, it has to be removed from the list of tasks on the qp_run
|
||||
! queue. This guarantees that the results have been received in the pull.
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer, intent(in) :: task_id
|
||||
logical, intent(inout) :: sending
|
||||
integer :: rc
|
||||
character*(512) :: message
|
||||
|
||||
if (sending) then
|
||||
print *, irp_here, ': sending=true'
|
||||
stop -1
|
||||
endif
|
||||
zmq_delete_task_async_send = 0
|
||||
|
||||
write(message,*) 'del_task ', zmq_state, task_id
|
||||
rc = f77_zmq_send(zmq_to_qp_run_socket,trim(message),len(trim(message)),0)
|
||||
if (rc /= len(trim(message))) then
|
||||
zmq_delete_task_async_send = -1
|
||||
return
|
||||
endif
|
||||
sending = .True.
|
||||
|
||||
end
|
||||
|
||||
integer function zmq_delete_task_async_recv(zmq_to_qp_run_socket,more,sending)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! When a task is done, it has to be removed from the list of tasks on the qp_run
|
||||
! queue. This guarantees that the results have been received in the pull.
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer, intent(out) :: more
|
||||
logical, intent(inout) :: sending
|
||||
integer :: rc
|
||||
character*(512) :: message
|
||||
character*(64) :: reply
|
||||
if (.not.sending) return
|
||||
sending = .False.
|
||||
reply = ''
|
||||
rc = f77_zmq_recv(zmq_to_qp_run_socket,reply,64,0)
|
||||
if (reply(16:19) == 'more') then
|
||||
more = 1
|
||||
else if (reply(16:19) == 'done') then
|
||||
more = 0
|
||||
else
|
||||
zmq_delete_task_async_recv = -1
|
||||
return
|
||||
endif
|
||||
end
|
||||
|
||||
integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
@ -1128,7 +1184,7 @@ integer function zmq_delete_tasks(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n
|
||||
endif
|
||||
end
|
||||
|
||||
integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
|
||||
integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,task_id,n_tasks,sending)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -1136,13 +1192,17 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pul
|
||||
! queue. This guarantees that the results have been received in the pull.
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
integer, intent(in) :: n_tasks, task_id(n_tasks)
|
||||
integer, intent(in) :: more
|
||||
logical, intent(inout) :: sending
|
||||
integer :: rc, k
|
||||
character*(64) :: fmt, reply
|
||||
character(LEN=:), allocatable :: message
|
||||
|
||||
if (sending) then
|
||||
print *, irp_here, ': sending is true'
|
||||
stop -1
|
||||
endif
|
||||
sending = .True.
|
||||
zmq_delete_tasks_async_send = 0
|
||||
|
||||
allocate(character(LEN=64+n_tasks*12) :: message)
|
||||
@ -1162,7 +1222,7 @@ integer function zmq_delete_tasks_async_send(zmq_to_qp_run_socket,zmq_socket_pul
|
||||
end
|
||||
|
||||
|
||||
integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pull,task_id,n_tasks,more)
|
||||
integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,more,sending)
|
||||
use f77_zmq
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -1170,12 +1230,12 @@ integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pul
|
||||
! queue. This guarantees that the results have been received in the pull.
|
||||
END_DOC
|
||||
integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
integer, intent(in) :: n_tasks, task_id(n_tasks)
|
||||
integer, intent(out) :: more
|
||||
logical, intent(inout) :: sending
|
||||
integer :: rc
|
||||
character*(64) :: reply
|
||||
|
||||
if (.not.sending) return
|
||||
zmq_delete_tasks_async_recv = 0
|
||||
|
||||
reply = ''
|
||||
@ -1188,6 +1248,7 @@ integer function zmq_delete_tasks_async_recv(zmq_to_qp_run_socket,zmq_socket_pul
|
||||
else
|
||||
zmq_delete_tasks_async_recv = -1
|
||||
endif
|
||||
sending = .False.
|
||||
end
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user