mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 07:02:14 +02:00
581 lines
16 KiB
Fortran
581 lines
16 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(blockb, blockb2, N, idx, vt, st, bs, istep)
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implicit none
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integer , intent(in) :: blockb, bs, blockb2, istep
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integer , intent(inout) :: N
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integer , intent(inout) :: idx(bs)
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double precision , intent(inout) :: vt(N_states_diag, bs)
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double precision , intent(inout) :: st(N_states_diag, bs)
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integer :: i,ii, 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, allocatable :: wrotten(:)
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allocate(wrotten(bs))
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wrotten = .false.
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do sh = blockb, blocke
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do sh2=1,shortcut_(0,1)
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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) cycle
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do i=shortcut_(sh,1),shortcut_(sh+1,1)-1
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ii = i - shortcut_(blockb,1) + 1
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org_i = sort_idx_(i,1)
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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), shortcut_(sh2+1,1)-1
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if(i == j) cycle
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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 get_s2(dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,s2)
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call i_h_j (dav_det(1,1,org_j),dav_det(1,1,org_i),n_int,hij)
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if(.not. wrotten(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1)
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endif
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enddo
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enddo
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enddo
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enddo
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do sh=blockb,min(blocke, shortcut_(0,2))
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do i=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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ii += 1
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org_i = sort_idx_(i,2)
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do j=shortcut_(sh2,2),shortcut_(sh2+1,2)-1
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if(i == j) cycle
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org_j = sort_idx_(j,2)
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ext = 0
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do ni=1,N_int
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ext = ext + popcnt(xor(sorted_(ni,i,2), sorted_(ni,j,2)))
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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)
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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(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,ii),1)
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! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,ii),1)
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do istate=1,N_states_diag
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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end if
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end do
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end do
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enddo
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enddo
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N=0
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do i=1,bs
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if(wrotten(i)) then
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N += 1
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idx(N) = idx(i)
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vt(:,N) = vt(:,i)
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st(:,N) = st(:,i)
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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(blockb, blocke, N, idx, vt, st , v0t, s0t)
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implicit none
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integer , intent(in) :: blockb, blocke
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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_diag, N)
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double precision , intent(in) :: st(N_states_diag, N)
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double precision , intent(inout) :: v0t(N_states_diag,dav_size)
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double precision , intent(inout) :: s0t(N_states_diag,dav_size)
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integer :: i, j, k
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!DIR$ IVDEP
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do i=1,N
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k = idx(i)
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!DIR$ IVDEP
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do j=1,N_states_diag
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v0t(j,k) = v0t(j,k) + vt(j,i)
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s0t(j,k) = s0t(j,k) + st(j,i)
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enddo
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end do
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end subroutine
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subroutine davidson_init(zmq_to_qp_run_socket,n,n_st_8,ut)
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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
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integer, intent(in) :: n, n_st_8
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double precision, intent(in) :: ut(n_st_8,n)
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integer :: i,k
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dav_size = n
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touch dav_size
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do i=1,n
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do k=1,N_int
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dav_det(k,1,i) = psi_det(k,1,i)
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dav_det(k,2,i) = psi_det(k,2,i)
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enddo
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enddo
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do i=1,n
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do k=1,N_states_diag
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dav_ut(k,i) = ut(k,i)
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enddo
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enddo
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touch 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, blockb, blocke)
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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) :: blockb, blocke
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character*(512) :: task
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write(task,*) blockb, blocke
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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, blockb, blocke
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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 :: blockb, blocke
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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 :: bs, i, j
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allocate(idx(1), vt(1,1), st(1,1))
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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,*) blockb, blocke
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bs = shortcut_(blocke+1,1) - shortcut_(blockb, 1)
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do i=blockb, shortcut_(0,2), shortcut_(0,1)
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do j=i, min(i+blocke-blockb, shortcut_(0,2))
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bs += shortcut_(j+1,2) - shortcut_(j, 2)
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end do
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end do
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if(bs > size(idx)) then
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deallocate(idx, vt, st)
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allocate(idx(bs))
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allocate(vt(N_states_diag, bs))
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allocate(st(N_states_diag, bs))
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end if
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call davidson_process(blockb, blocke, N, idx, vt, st, bs)
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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, blockb, blocke, 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, blockb, blocke, 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) :: blockb, blocke
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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_diag, N)
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double precision ,intent(in) :: st(N_states_diag, N)
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integer :: rc
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rc = f77_zmq_send( zmq_socket_push, blockb, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push blockb"
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rc = f77_zmq_send( zmq_socket_push, blocke, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push blocke"
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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_diag* N, ZMQ_SNDMORE)
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if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to push vt"
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rc = f77_zmq_send( zmq_socket_push, st, 8*N_states_diag* N, ZMQ_SNDMORE)
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if(rc /= 8*N_states_diag* 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, blockb, blocke, 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) :: blockb, blocke
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integer ,intent(out) :: N
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integer ,intent(out) :: idx(*)
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double precision ,intent(out) :: vt(N_states_diag, *)
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double precision ,intent(out) :: st(N_states_diag, *)
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integer :: rc
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rc = f77_zmq_recv( zmq_socket_pull, blockb, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull blockb"
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rc = f77_zmq_recv( zmq_socket_pull, blocke, 4, 0)
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if(rc /= 4) stop "davidson_push_results failed to pull blocke"
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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_diag* N, 0)
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if(rc /= 8*N_states_diag* N) stop "davidson_push_results failed to pull vt"
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rc = f77_zmq_recv( zmq_socket_pull, st, 8*N_states_diag* N, 0)
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if(rc /= 8*N_states_diag* 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, LDA)
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use f77_zmq
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implicit none
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integer :: LDA
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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(LDA, N_states_diag)
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double precision ,intent(inout) :: s0(LDA, N_states_diag)
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integer :: more, task_id, taskn
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integer :: blockb, blocke
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integer :: N
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integer , allocatable :: idx(:)
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double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
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double precision , allocatable :: st(:,:)
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integer :: msize
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msize = (max_workload + max_blocksize)*2
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allocate(idx(msize))
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allocate(vt(N_states_diag, msize))
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allocate(st(N_states_diag, msize))
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allocate(v0t(N_states_diag, dav_size))
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allocate(s0t(N_states_diag, dav_size))
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v0t = 00.d0
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s0t = 00.d0
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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, blockb, blocke, N, idx, vt, st, task_id)
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!DIR$ FORCEINLINE
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call davidson_collect(blockb, blocke, N, idx, vt, st , v0t, s0t)
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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(idx,vt,st)
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integer :: i,j
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!DIR$ IVDEP
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do j=1,N_states_diag
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!DIR$ IVDEP
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do i=1,dav_size
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v0(i,j) = v0t(j,i)
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s0(i,j) = s0t(j,i)
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enddo
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enddo
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deallocate(v0t,s0t)
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end subroutine
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subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
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use f77_zmq
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implicit none
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integer :: LDA
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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(LDA, N_states_diag)
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double precision , intent(inout) :: s0(LDA, N_states_diag)
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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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!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i)
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i = omp_get_thread_num()
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if (i == 0 ) then
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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call davidson_miniserver_end()
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else if (i == 1 ) then
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call davidson_miniserver_run ()
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else
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call davidson_slave_inproc(i)
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endif
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!$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
|
|
integer(ZMQ_PTR) responder
|
|
character*(64) address
|
|
character(len=:), allocatable :: buffer
|
|
integer rc
|
|
|
|
allocate (character(len=20) :: buffer)
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|
address = 'tcp://*:11223'
|
|
|
|
responder = f77_zmq_socket(zmq_context, ZMQ_REP)
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rc = f77_zmq_bind(responder,address)
|
|
|
|
do
|
|
rc = f77_zmq_recv(responder, buffer, 5, 0)
|
|
if (buffer(1:rc) /= 'end') then
|
|
rc = f77_zmq_send (responder, dav_size, 4, ZMQ_SNDMORE)
|
|
rc = f77_zmq_send (responder, dav_det, 16*N_int*dav_size, ZMQ_SNDMORE)
|
|
rc = f77_zmq_send (responder, dav_ut, 8*dav_size*N_states_diag, 0)
|
|
else
|
|
rc = f77_zmq_send (responder, "end", 3, 0)
|
|
exit
|
|
endif
|
|
enddo
|
|
|
|
rc = f77_zmq_close(responder)
|
|
end subroutine
|
|
|
|
|
|
subroutine davidson_miniserver_end()
|
|
implicit none
|
|
use f77_zmq
|
|
|
|
integer(ZMQ_PTR) requester
|
|
character*(64) address
|
|
integer rc
|
|
character*(64) buf
|
|
|
|
address = trim(qp_run_address)//':11223'
|
|
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
|
|
rc = f77_zmq_connect(requester,address)
|
|
|
|
rc = f77_zmq_send(requester, "end", 3, 0)
|
|
rc = f77_zmq_recv(requester, buf, 3, 0)
|
|
rc = f77_zmq_close(requester)
|
|
end subroutine
|
|
|
|
|
|
subroutine davidson_miniserver_get()
|
|
implicit none
|
|
use f77_zmq
|
|
|
|
integer(ZMQ_PTR) requester
|
|
character*(64) address
|
|
character*(20) buffer
|
|
integer rc
|
|
|
|
address = trim(qp_run_address)//':11223'
|
|
|
|
requester = f77_zmq_socket(zmq_context, ZMQ_REQ)
|
|
rc = f77_zmq_connect(requester,address)
|
|
|
|
rc = f77_zmq_send(requester, "Hello", 5, 0)
|
|
rc = f77_zmq_recv(requester, dav_size, 4, 0)
|
|
TOUCH dav_size
|
|
rc = f77_zmq_recv(requester, dav_det, 16*N_int*dav_size, 0)
|
|
rc = f77_zmq_recv(requester, dav_ut, 8*dav_size*N_states_diag, 0)
|
|
TOUCH dav_det dav_ut
|
|
|
|
|
|
end subroutine
|
|
|
|
|
|
|
|
BEGIN_PROVIDER [ integer(bit_kind), dav_det, (N_int, 2, dav_size) ]
|
|
&BEGIN_PROVIDER [ double precision, dav_ut, (N_states_diag, dav_size) ]
|
|
use bitmasks
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Temporary arrays for parallel davidson
|
|
!
|
|
! Touched in davidson_miniserver_get
|
|
END_DOC
|
|
dav_det = 0_bit_kind
|
|
dav_ut = -huge(1.d0)
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, dav_size ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! Size of the arrays for Davidson
|
|
!
|
|
! Touched in davidson_miniserver_get
|
|
END_DOC
|
|
dav_size = 1
|
|
END_PROVIDER
|
|
|
|
|
|
BEGIN_PROVIDER [ integer, shortcut_, (0:dav_size+1, 2) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), version_, (N_int, dav_size, 2) ]
|
|
&BEGIN_PROVIDER [ integer(bit_kind), sorted_, (N_int, dav_size, 2) ]
|
|
&BEGIN_PROVIDER [ integer, sort_idx_, (dav_size, 2) ]
|
|
&BEGIN_PROVIDER [ integer, max_blocksize ]
|
|
implicit none
|
|
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)
|
|
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)
|
|
max_blocksize = max(shortcut_(0,1), shortcut_(0,2))
|
|
END_PROVIDER
|
|
|
|
|