mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-02 03:15:29 +02:00
501 lines
14 KiB
Fortran
501 lines
14 KiB
Fortran
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!brought to you by garniroy inc.
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use bitmasks
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use f77_zmq
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subroutine davidson_process(block, N, idx, vt, st)
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implicit none
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integer , intent(in) :: block
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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, dav_size)
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double precision , intent(inout) :: st(N_states, 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 :: wrotten(dav_size)
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wrotten = .false.
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! vt = 0d0
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! st = 0d0
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N = dav_size
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do i=1,N
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idx(i) = i
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end do
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sh = block
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do sh2=1,sh
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exa = 0
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do ni=1,N_int
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exa = exa + popcnt(xor(version_(ni,sh,1), version_(ni,sh2,1)))
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end do
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if(exa > 2) then
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cycle
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end if
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do i=shortcut_(sh,1),shortcut_(sh+1,1)-1
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org_i = sort_idx_(i,1)
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if(sh==sh2) then
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endi = i-1
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else
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endi = shortcut_(sh2+1,1)-1
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end if
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do ni=1,N_int
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sorted_i(ni) = sorted_(ni,i,1)
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enddo
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do j=shortcut_(sh2,1),endi
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org_j = sort_idx_(j,1)
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ext = exa
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do ni=1,N_int
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ext = ext + popcnt(xor(sorted_i(ni), sorted_(ni,j,1)))
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end do
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if(ext <= 4) then
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij) ! psi_det
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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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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
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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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vt (istate,org_j) += hij*dav_ut(istate,org_i)
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st (istate,org_j) += s2*dav_ut(istate,org_i)
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enddo
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endif
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enddo
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enddo
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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
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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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subroutine davidson_collect(block, N, idx, vt, st , v0, s0)
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implicit none
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integer , intent(in) :: block
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integer , intent(in) :: N
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integer , intent(in) :: idx(N)
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double precision , intent(in) :: vt(N_states, N)
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double precision , intent(in) :: st(N_states, N)
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double precision , intent(inout) :: v0(dav_size, N_states)
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double precision , intent(inout) :: s0(dav_size, N_states)
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integer :: i
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do i=1,N
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v0(idx(i), :) += vt(:, i)
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s0(idx(i), :) += st(:, i)
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end do
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end subroutine
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subroutine davidson_init(zmq_to_qp_run_socket)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket ! zmq_to_qp_run_socket
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touch dav_size dav_det dav_ut
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call new_parallel_job(zmq_to_qp_run_socket,"davidson")
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end subroutine
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subroutine davidson_add_task(zmq_to_qp_run_socket, block)
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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 ,intent(in) :: block
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character*(512) :: task
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write(task,*) block
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call add_task_to_taskserver(zmq_to_qp_run_socket, task)
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end subroutine
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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, block
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character*(512) :: task
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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, worker_id)
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! print *, "done slavin'"
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!call sleep(1)
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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, 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
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integer :: task_id
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character*(512) :: task
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integer :: block
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integer :: N
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:)
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double precision , allocatable :: st(:,:)
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allocate(idx(dav_size))
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allocate(vt(N_states, dav_size))
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allocate(st(N_states, dav_size))
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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,*) block
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call davidson_process(block,N, idx, vt, st)
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! reverse ?
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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, block, N, idx, vt, st, task_id)
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end do
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end subroutine
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subroutine davidson_push_results(zmq_socket_push, block, N, idx, vt, st, 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) :: block
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integer ,intent(in) :: N
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integer ,intent(in) :: idx(N)
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double precision ,intent(in) :: vt(N_states, N)
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double precision ,intent(in) :: st(N_states, N)
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integer :: rc
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rc = f77_zmq_send( zmq_socket_push, block, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push block"
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rc = f77_zmq_send( zmq_socket_push, N, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push N"
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rc = f77_zmq_send( zmq_socket_push, idx, 4*N, ZMQ_SNDMORE)
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if(rc /= 4*N) stop "davidson_push_results failed to push idx"
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rc = f77_zmq_send( zmq_socket_push, vt, 8*N_states* N, ZMQ_SNDMORE)
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if(rc /= 8*N_states* N) stop "davidson_push_results failed to push vt"
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rc = f77_zmq_send( zmq_socket_push, st, 8*N_states* N, ZMQ_SNDMORE)
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if(rc /= 8*N_states* 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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end subroutine
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subroutine davidson_pull_results(zmq_socket_pull, block, N, idx, vt, st, 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) :: block
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integer ,intent(out) :: N
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integer ,intent(out) :: idx(dav_size)
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double precision ,intent(out) :: vt(N_states, dav_size)
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double precision ,intent(out) :: st(N_states, dav_size)
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integer :: rc
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rc = f77_zmq_recv( zmq_socket_pull, block, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull block"
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rc = f77_zmq_recv( zmq_socket_pull, N, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull N"
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rc = f77_zmq_recv( zmq_socket_pull, idx, 4*N, 0)
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if(rc /= 4*N) stop "davidson_push_results failed to pull idx"
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rc = f77_zmq_recv( zmq_socket_pull, vt, 8*N_states* N, 0)
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if(rc /= 8*N_states* N) stop "davidson_push_results failed to pull vt"
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rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states* N, 0)
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if(rc /= 8*N_states* 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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end subroutine
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subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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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_pull
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double precision ,intent(inout) :: v0(dav_size, N_states)
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double precision ,intent(inout) :: s0(dav_size, N_states)
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integer :: more, task_id
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integer :: block
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integer :: N
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:)
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double precision , allocatable :: st(:,:)
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integer :: deleted
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logical, allocatable :: done(:)
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allocate(done(shortcut_(0,1)))
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deleted = 0
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done = .false.
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allocate(idx(dav_size))
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allocate(vt(N_states, dav_size))
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allocate(st(N_states, dav_size))
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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, block, N, idx, vt, st, task_id)
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call davidson_collect(block, N, idx, vt, st , v0, s0)
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! done(block) = .true.
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id,more)
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deleted += 1
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! print *, "DELETED", deleted, done
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end do
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! print *, "done collector"
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end subroutine
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subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
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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),external :: new_zmq_to_qp_run_socket
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integer(ZMQ_PTR) :: zmq_collector
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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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integer :: i
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integer, external :: omp_get_thread_num
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double precision , intent(inout) :: v0(dav_size, N_states)
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double precision , intent(inout) :: s0(dav_size, N_states)
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call zmq_set_running(zmq_to_qp_run_socket)
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zmq_collector = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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i = omp_get_thread_num()
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PROVIDE nproc
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!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+2)
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i = omp_get_thread_num()
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if (i==0) then
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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call davidson_miniserver_end()
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else if(i==1) then
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call davidson_miniserver_run()
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else
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call davidson_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
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end subroutine
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subroutine davidson_miniserver_run()
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use f77_zmq
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implicit none
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integer(ZMQ_PTR) context
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integer(ZMQ_PTR) responder
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character*(64) address
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character(len=:), allocatable :: buffer
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integer rc
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allocate (character(len=20) :: buffer)
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address = 'tcp://*:11223'
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context = f77_zmq_ctx_new()
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responder = f77_zmq_socket(context, ZMQ_REP)
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rc = f77_zmq_bind(responder,address)
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do
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rc = f77_zmq_recv(responder, buffer, 5, 0)
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if (buffer(1:rc) /= 'end') then
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rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
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rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, ZMQ_SNDMORE)
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rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states, 0)
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else
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rc = f77_zmq_send (responder, "end", 3, 0)
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exit
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endif
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enddo
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rc = f77_zmq_close(responder)
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rc = f77_zmq_ctx_destroy(context)
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end subroutine
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subroutine davidson_miniserver_end()
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implicit none
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use f77_zmq
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integer(ZMQ_PTR) context
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integer(ZMQ_PTR) requester
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character*(64) address
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integer rc
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character*(64) buf
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address = trim(qp_run_address)//':11223'
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context = f77_zmq_ctx_new()
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requester = f77_zmq_socket(context, ZMQ_REQ)
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rc = f77_zmq_connect(requester,address)
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rc = f77_zmq_send(requester, "end", 3, 0)
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rc = f77_zmq_recv(requester, buf, 3, 0)
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rc = f77_zmq_close(requester)
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rc = f77_zmq_ctx_destroy(context)
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! print *, "closed miniserver"
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end subroutine
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subroutine davidson_miniserver_get()
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implicit none
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use f77_zmq
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integer(ZMQ_PTR) context
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integer(ZMQ_PTR) requester
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character*(64) address
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character*(20) buffer
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integer rc
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address = trim(qp_run_address)//':11223'
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context = f77_zmq_ctx_new()
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requester = f77_zmq_socket(context, ZMQ_REQ)
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rc = f77_zmq_connect(requester,address)
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rc = f77_zmq_send(requester, "Hello", 5, 0)
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rc = f77_zmq_recv(requester, dav_size, 4, 0)
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TOUCH dav_size
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rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)
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rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states, 0)
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TOUCH dav_det dav_ut
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rc = f77_zmq_close(requester)
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rc = f77_zmq_ctx_destroy(context)
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touch dav_det dav_ut
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end subroutine
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BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, dav_ut, (N_states, dav_size) ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer, dav_size ]
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END_PROVIDER
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BEGIN_PROVIDER [ integer, shortcut_, (0:dav_size+1, 2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), version_, (N_int, dav_size, 2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), sorted_, (N_int, dav_size, 2) ]
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&BEGIN_PROVIDER [ integer, sort_idx_, (dav_size, 2) ]
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implicit none
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call sort_dets_ab_v(dav_det, sorted_(1,1,1), sort_idx_(1,1), shortcut_(0,1), version_(1,1,1), dav_size, N_int)
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call sort_dets_ba_v(dav_det, sorted_(1,1,2), sort_idx_(1,2), shortcut_(0,2), version_(1,1,2), dav_size, N_int)
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END_PROVIDER |