397 lines
11 KiB
Fortran
397 lines
11 KiB
Fortran
use bitmasks
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use f77_zmq
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subroutine davidson_slave_inproc(i)
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implicit none
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integer, intent(in) :: i
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call davidson_run_slave(1,i)
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end
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subroutine davidson_slave_tcp(i)
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implicit none
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integer, intent(in) :: i
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call davidson_run_slave(0,i)
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end
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subroutine davidson_run_slave(thread,iproc)
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use f77_zmq
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implicit none
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integer, intent(in) :: thread, iproc
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integer :: worker_id, task_id, blockb
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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(ZMQ_PTR), external :: new_zmq_push_socket
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integer(ZMQ_PTR) :: zmq_socket_push
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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zmq_socket_push = new_zmq_push_socket(thread)
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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if(worker_id == -1) then
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print *, "WORKER -1"
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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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return
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end if
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call davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_states_diag, N_det, worker_id)
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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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end subroutine
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subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, N_st, sze, worker_id)
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use f77_zmq
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implicit none
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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, N_st, sze
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integer :: task_id
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character*(512) :: msg
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integer :: imin, imax, ishift, istep
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double precision, allocatable :: v_0(:,:), s_0(:,:), u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t, v_0, s_0
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! Get wave function (u_t)
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! -----------------------
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integer :: rc
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write(msg, *) 'get_psi ', worker_id
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)
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if (rc /= len(trim(msg))) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(msg),len(trim(msg)),0)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,msg,len(msg),0)
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if (msg(1:13) /= 'get_psi_reply') then
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print *, rc, trim(msg)
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print *, 'Error in get_psi_reply'
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stop 'error'
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endif
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integer :: N_states_read, N_det_read, psi_det_size_read
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integer :: N_det_selectors_read, N_det_generators_read
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double precision :: energy(N_st)
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read(msg(14:rc),*) rc, N_states_read, N_det_read, psi_det_size_read, &
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N_det_generators_read, N_det_selectors_read
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if (rc /= worker_id) then
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print *, 'Wrong worker ID'
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stop 'error'
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endif
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if (N_states_read /= N_st) then
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print *, N_st
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stop 'error : N_st'
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endif
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if (N_det_read /= N_det) then
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N_det = N_det_read
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TOUCH N_det
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endif
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allocate(v_0(sze,N_st), s_0(sze,N_st),u_t(N_st,N_det))
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rc = f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)
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if (rc /= N_int*2*N_det*bit_kind) then
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print *, 'f77_zmq_recv(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,0)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,u_t,size(u_t)*8,0)
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if (rc /= size(u_t)*8) then
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print *, rc, size(u_t)*8
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print *, 'f77_zmq_recv(zmq_to_qp_run_socket,u_t,size(u_t)×8,0)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,energy,N_st*8,0)
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if (rc /= N_st*8) then
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print *, '77_zmq_recv(zmq_to_qp_run_socket,energy,N_st*8,0)'
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stop 'error'
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endif
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! Run tasks
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! ---------
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do
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v_0 = 0.d0
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s_0 = 0.d0
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call get_task_from_taskserver(zmq_to_qp_run_socket,worker_id, task_id, msg)
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if(task_id == 0) exit
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read (msg,*) imin, imax, ishift, istep
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call H_S2_u_0_nstates_openmp_work(v_0,s_0,u_t,N_st,N_det,imin,imax,ishift,istep)
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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, v_0, s_0, task_id)
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end do
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deallocate(v_0, s_0, u_t)
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end subroutine
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subroutine davidson_push_results(zmq_socket_push, v_0, s_0, 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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double precision ,intent(in) :: v_0(N_det,N_states_diag)
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double precision ,intent(in) :: s_0(N_det,N_states_diag)
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integer :: rc
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rc = f77_zmq_send( zmq_socket_push, v_0, 8*N_states_diag*N_det, ZMQ_SNDMORE)
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if(rc /= 8*N_states_diag* N_det) stop "davidson_push_results failed to push vt"
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rc = f77_zmq_send( zmq_socket_push, s_0, 8*N_states_diag*N_det, ZMQ_SNDMORE)
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if(rc /= 8*N_states_diag* N_det) 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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! Activate is zmq_socket_push is a REQ
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integer :: idummy
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rc = f77_zmq_recv( zmq_socket_push, idummy, 4, 0)
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if (rc /= 4) then
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print *, irp_here, ': f77_zmq_send( zmq_socket_push, idummy, 4, 0)'
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stop 'error'
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endif
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end subroutine
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subroutine davidson_pull_results(zmq_socket_pull, v_0, s_0, 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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double precision ,intent(out) :: v_0(N_det,N_states_diag)
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double precision ,intent(out) :: s_0(N_det,N_states_diag)
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integer :: rc
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rc = f77_zmq_recv( zmq_socket_pull, v_0, 8*N_det*N_states_diag, 0)
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if(rc /= 8*N_det*N_states_diag) stop "davidson_push_results failed to pull v_0"
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rc = f77_zmq_recv( zmq_socket_pull, s_0, 8*N_det*N_states_diag, 0)
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if(rc /= 8*N_det*N_states_diag) stop "davidson_push_results failed to pull s_0"
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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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! Activate if zmq_socket_pull is a REP
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rc = f77_zmq_send( zmq_socket_pull, 0, 4, 0)
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if (rc /= 4) then
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print *, irp_here, ' : f77_zmq_send (zmq_socket_pull,...'
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stop 'error'
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endif
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end subroutine
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subroutine davidson_collector(zmq_to_qp_run_socket, v0, s0, sze, N_st)
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use f77_zmq
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implicit none
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integer, intent(in) :: sze, N_st
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integer(ZMQ_PTR), intent(in) :: zmq_to_qp_run_socket
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double precision ,intent(inout) :: v0(sze, N_st)
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double precision ,intent(inout) :: s0(sze, N_st)
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integer :: more, task_id
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double precision, allocatable :: v_0(:,:), s_0(:,:)
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integer :: i,j
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
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integer(ZMQ_PTR) :: zmq_socket_pull
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allocate(v_0(N_det,N_st), s_0(N_det,N_st))
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v0 = 0.d0
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s0 = 0.d0
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more = 1
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zmq_socket_pull = new_zmq_pull_socket()
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do while (more == 1)
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call davidson_pull_results(zmq_socket_pull, v_0, s_0, task_id)
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do j=1,N_st
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do i=1,N_det
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v0(i,j) = v0(i,j) + v_0(i,j)
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s0(i,j) = s0(i,j) + s_0(i,j)
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enddo
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enddo
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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end do
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deallocate(v_0,s_0)
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call end_zmq_pull_socket(zmq_socket_pull)
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end subroutine
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subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze)
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use omp_lib
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use bitmasks
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use f77_zmq
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implicit none
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BEGIN_DOC
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! Computes v_0 = H|u_0> and s_0 = S^2 |u_0>
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!
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! n : number of determinants
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!
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! H_jj : array of <j|H|j>
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!
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! S2_jj : array of <j|S^2|j>
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END_DOC
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integer, intent(in) :: N_st, sze
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double precision, intent(out) :: v_0(sze,N_st), s_0(sze,N_st)
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double precision, intent(inout):: u_0(sze,N_st)
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integer :: i,j,k
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integer :: ithread
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double precision, allocatable :: u_t(:,:)
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: u_t
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PROVIDE psi_det_beta_unique psi_bilinear_matrix_order_transp_reverse psi_det_alpha_unique
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PROVIDE psi_bilinear_matrix_transp_values psi_bilinear_matrix_values psi_bilinear_matrix_columns_loc
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PROVIDE ref_bitmask_energy nproc
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allocate(u_t(N_st,N_det))
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do k=1,N_st
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call dset_order(u_0(1,k),psi_bilinear_matrix_order,N_det)
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enddo
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call dtranspose( &
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u_0, &
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size(u_0, 1), &
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u_t, &
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size(u_t, 1), &
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N_det, N_st)
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integer(ZMQ_PTR) :: zmq_to_qp_run_socket
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if(N_st /= N_states_diag .or. sze < N_det) stop "assert fail in H_S2_u_0_nstates"
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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ASSERT (n>0)
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call new_parallel_job(zmq_to_qp_run_socket,'davidson')
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character*(512) :: task
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integer :: rc
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double precision :: energy(N_st)
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energy = 0.d0
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task = ' '
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write(task,*) 'put_psi ', 1, N_st, N_det, N_det
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rc = f77_zmq_send(zmq_to_qp_run_socket,trim(task),len(trim(task)),ZMQ_SNDMORE)
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if (rc /= len(trim(task))) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,trim(task),len(trim(task)),ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)
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if (rc /= N_int*2*N_det*bit_kind) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,psi_det,N_int*2*N_det*bit_kind,ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send(zmq_to_qp_run_socket,u_t,size(u_t)*8,ZMQ_SNDMORE)
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if (rc /= size(u_t)*8) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,u_t,size(u_t)*8,ZMQ_SNDMORE)'
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stop 'error'
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endif
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rc = f77_zmq_send(zmq_to_qp_run_socket,energy,N_st*8,0)
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if (rc /= N_st*8) then
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print *, 'f77_zmq_send(zmq_to_qp_run_socket,energy,size_energy*8,0)'
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stop 'error'
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endif
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rc = f77_zmq_recv(zmq_to_qp_run_socket,task,len(task),0)
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if (task(1:rc) /= 'put_psi_reply 1') then
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print *, rc, trim(task)
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print *, 'Error in put_psi_reply'
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stop 'error'
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endif
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deallocate(u_t)
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! Create tasks
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! ============
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integer :: istep, imin, imax, ishift
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double precision :: w, max_workload, N_det_inv, di
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max_workload = 1000000.d0
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w = 0.d0
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istep=8
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ishift=0
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imin=1
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N_det_inv = 1.d0/dble(N_det)
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di = dble(N_det)
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do imax=1,N_det
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di = di-1.d0
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w = w + di*N_det_inv
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if (w > max_workload) then
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do ishift=0,istep-1
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write(task,'(4(I9,1X),1A)') imin, imax, ishift, istep, '|'
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
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enddo
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imin = imax+1
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w = 0.d0
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endif
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enddo
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if (w > 0.d0) then
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imax = N_det
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do ishift=0,istep-1
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write(task,'(4(I9,1X),1A)') imin, imax, ishift, istep, '|'
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call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task))
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enddo
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endif
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v_0 = 0.d0
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s_0 = 0.d0
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call omp_set_nested(.True.)
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call zmq_set_running(zmq_to_qp_run_socket)
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!$OMP PARALLEL NUM_THREADS(2) PRIVATE(ithread)
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ithread = omp_get_thread_num()
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if (ithread == 0 ) then
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call davidson_collector(zmq_to_qp_run_socket, v_0, s_0, N_det, N_st)
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else
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call davidson_slave_inproc(1)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
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do k=1,N_st
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call dset_order(v_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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call dset_order(s_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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call dset_order(u_0(1,k),psi_bilinear_matrix_order_reverse,N_det)
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enddo
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end
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