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https://github.com/LCPQ/quantum_package
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shared memory davidson
This commit is contained in:
Yann Garniron
parent
bca504aebd
commit
02b48aabce
366
src/Davidson/davidson_parallel.irp.f
Normal file
366
src/Davidson/davidson_parallel.irp.f
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@ -0,0 +1,366 @@
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!brought to you by garniroy inc.
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use bitmasks
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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(N_det)
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double precision , intent(inout) :: vt(N_states, N_det)
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double precision , intent(inout) :: st(N_states, N_det)
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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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vt = 0d0
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st = 0d0
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N = N_det
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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 (psi_det(1,1,org_j),psi_det(1,1,org_i),n_int,hij)
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call get_s2(psi_det(1,1,org_j),psi_det(1,1,org_i),n_int,s2)
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do istate=1,N_states
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*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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end subroutine
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BEGIN_PROVIDER [ integer, shortcut_, (0:N_det+1, 2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), version_, (N_int, N_det, 2) ]
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&BEGIN_PROVIDER [ integer(bit_kind), sorted_, (N_int, N_det, 2) ]
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&BEGIN_PROVIDER [ integer, sort_idx_, (N_det, 2) ]
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implicit none
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call sort_dets_ab_v(psi_det, sorted_(1,1,1), sort_idx_(1,1), shortcut_(0,1), version_(1,1,1), n_det, N_int)
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call sort_dets_ba_v(psi_det, sorted_(1,1,2), sort_idx_(1,2), shortcut_(0,2), version_(1,1,2), n_det, N_int)
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END_PROVIDER
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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(N_det, N_states)
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double precision , intent(inout) :: s0(N_det, 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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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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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(N_det))
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allocate(vt(N_states, N_det))
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allocate(st(N_states, N_det))
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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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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(N_det)
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double precision ,intent(out) :: vt(N_states, N_det)
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double precision ,intent(out) :: st(N_states, N_det)
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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(N_det, N_states)
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double precision ,intent(inout) :: s0(N_det, 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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allocate(idx(N_det))
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allocate(vt(N_states, N_det))
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allocate(st(N_states, N_det))
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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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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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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(N_det, N_states)
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double precision , intent(inout) :: s0(N_det, 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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!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1)
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i = omp_get_thread_num()
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if (i==0) then
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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else
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call davidson_slave_inproc(i)
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endif
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!$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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@ -43,7 +43,8 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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double precision, intent(in) :: H_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij
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double precision, allocatable :: vt(:,:), ut(:,:)
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double precision, allocatable :: vt(:,:)
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! double precision, allocatable :: ut(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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@ -55,9 +56,10 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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integer :: N_st_8
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integer, external :: align_double
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
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!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
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N_st_8 = align_double(N_st)
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if(N_st /= N_states) stop "H_u_0_nstates N_st /= N_states"
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N_st_8 = N_states ! align_double(N_st)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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@ -163,7 +165,7 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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v_0(i,istate) += H_jj(i) * u_0(i,istate)
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enddo
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enddo
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deallocate (shortcut, sort_idx, sorted, version, ut)
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!deallocate (shortcut, sort_idx, sorted, version, ut)
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end
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BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
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@ -175,11 +177,14 @@ BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ut, (N_states, N_det) ]
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ut = 0d0
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END_PROVIDER
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subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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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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@ -196,7 +201,8 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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double precision, intent(in) :: H_jj(n), S2_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij,s2
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double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
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double precision, allocatable :: vt(:,:), st(:,:)
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!double precision, allocatable :: ut(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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@ -208,9 +214,12 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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integer :: N_st_8
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integer, external :: align_double
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
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N_st_8 = align_double(N_st)
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!!!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
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integer(ZMQ_PTR) :: handler
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if(N_st /= N_states .or. sze_8 /= N_det) stop "SPEP"
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N_st_8 = N_st !! align_double(N_st)
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ASSERT (Nint > 0)
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ASSERT (Nint == N_int)
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@ -218,20 +227,27 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
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PROVIDE ref_bitmask_energy
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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allocate(ut(N_st_8,n))
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!allocate(ut(N_st_8,n))
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v_0 = 0.d0
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s_0 = 0.d0
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provide ut
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(i,istate)
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ut(istate,i) = u_0(i,istate)
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enddo
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enddo
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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call davidson_init(handler)
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do sh=shortcut(0,1),1,-1
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call davidson_add_task(handler, sh)
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enddo
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call davidson_run(handler, v_0, s_0)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,keys_tmp,ut,Nint,v_0,s_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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|
|
@ -239,49 +255,49 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
Vt = 0.d0
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St = 0.d0
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,1)
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||||
do sh2=sh,shortcut(0,1)
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||||
exa = 0
|
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do ni=1,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
cycle
|
||||
end if
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
if(sh==sh2) then
|
||||
endi = i-1
|
||||
else
|
||||
endi = shortcut(sh2+1,1)-1
|
||||
end if
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh2,1),endi
|
||||
org_j = sort_idx(j,1)
|
||||
ext = exa
|
||||
do ni=1,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
||||
st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
! ! !$OMP DO SCHEDULE(dynamic)
|
||||
! ! do sh=1,shortcut(0,1)
|
||||
! ! do sh2=sh,shortcut(0,1)
|
||||
! ! exa = 0
|
||||
! ! do ni=1,Nint
|
||||
! ! exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
! ! end do
|
||||
! ! if(exa > 2) then
|
||||
! ! cycle
|
||||
! ! end if
|
||||
! !
|
||||
! ! do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
! ! org_i = sort_idx(i,1)
|
||||
! ! if(sh==sh2) then
|
||||
! ! endi = i-1
|
||||
! ! else
|
||||
! ! endi = shortcut(sh2+1,1)-1
|
||||
! ! end if
|
||||
! ! do ni=1,Nint
|
||||
! ! sorted_i(ni) = sorted(ni,i,1)
|
||||
! ! enddo
|
||||
! !
|
||||
! ! do j=shortcut(sh2,1),endi
|
||||
! ! org_j = sort_idx(j,1)
|
||||
! ! ext = exa
|
||||
! ! do ni=1,Nint
|
||||
! ! ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
! ! end do
|
||||
! ! if(ext <= 4) then
|
||||
! ! call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
! ! call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
! ! do istate=1,n_st
|
||||
! ! vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
! ! vt (istate,org_j) = vt (istate,org_j) + hij*ut(istate,org_i)
|
||||
! ! st (istate,org_i) = st (istate,org_i) + s2*ut(istate,org_j)
|
||||
! ! st (istate,org_j) = st (istate,org_j) + s2*ut(istate,org_i)
|
||||
! ! enddo
|
||||
! ! endif
|
||||
! ! enddo
|
||||
! ! enddo
|
||||
! ! enddo
|
||||
! ! enddo
|
||||
! ! !$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,2)
|
||||
|
|
@ -326,6 +342,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
deallocate (shortcut, sort_idx, sorted, version)
|
||||
end
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user