mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 07:02:14 +02:00
removed OMP - double work
This commit is contained in:
Yann Garniron
parent
61f1e0814a
commit
30eda7b248
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@ -4,58 +4,44 @@
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use bitmasks
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use f77_zmq
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subroutine davidson_process(blockb, blocke, vt, st)
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use f77_zmq
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subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
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implicit none
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integer , intent(in) :: blockb, blocke
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double precision , intent(inout) :: vt(N_states_diag, dav_size)
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double precision , intent(inout) :: st(N_states_diag, dav_size)
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integer , intent(in) :: blockb, blocke, bs
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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, j, sh, sh2, exa, ext, org_i, org_j, istate, ni, endi
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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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integer, external :: omp_get_thread_num
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double precision, allocatable :: locals(:,:), localv(:,:)
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logical, allocatable :: wrotten(:)
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provide dav_det dav_ut shortcut_
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!useless calls not to provide in the parallel section
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call i_h_j (dav_det(1,1,1),dav_det(1,1,dav_size),n_int,hij)
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call get_s2(dav_det(1,1,1),dav_det(1,1,dav_size),n_int,s2)
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!!!!!
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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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!$OMP PARALLEL &
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!$OMP default(none) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(i,j,sh2, locals, localv, exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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allocate(locals(N_states_diag, shortcut_(sh+1,1) - shortcut_(sh,1)))
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allocate(localv(N_states_diag, shortcut_(sh+1,1) - shortcut_(sh,1)))
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locals = 0d0
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localv = 0d0
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!$OMP DO schedule(static, 1)
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do sh2=sh, shortcut_(0,1) !1,sh
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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) then
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cycle
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end if
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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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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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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),endi
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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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@ -64,49 +50,30 @@ subroutine davidson_process(blockb, blocke, vt, st)
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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(sh == sh2) then
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!$OMP CRITICAL
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do istate=1,N_states_diag
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localv (istate,i+1-shortcut_(sh,1)) += hij*dav_ut(istate,org_j)
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locals (istate,i+1-shortcut_(sh,1)) += 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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!$OMP END CRITICAL
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else
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do istate=1,N_states_diag
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localv (istate,i+1-shortcut_(sh,1)) += hij*dav_ut(istate,org_j)
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locals (istate,i+1-shortcut_(sh,1)) += s2*dav_ut(istate,org_j)
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vt (istate,org_j) += hij*dav_ut(istate,org_i)
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st (istate,org_j) += s2*dav_ut(istate,org_i)
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enddo
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if(.not. wrotten(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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endif
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enddo
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enddo
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enddo
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!$OMP ENDDO
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!$OMP CRITICAL
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do i=1,shortcut_(sh+1,1) - shortcut_(sh,1)
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do istate=1,N_states_diag
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vt(istate, sort_idx_(shortcut_(sh,1) - 1 + i, 1)) += localv(istate,i)
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st(istate, sort_idx_(shortcut_(sh,1) - 1 + i, 1)) += locals(istate,i)
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end do
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end do
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!$OMP END CRITICAL
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!$OMP END PARALLEL
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enddo
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do sh=blockb,min(blocke, shortcut_(0,2))
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!$OMP PARALLEL DO default(none) schedule(dynamic) &
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!$OMP shared(vt, st, blockb, blocke, sh, shortcut_, version_, sorted_, sort_idx_, dav_det, dav_ut, N_int, N_states_diag) &
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!$OMP private(exa, ni, ext, org_i, org_j, sorted_i, endi, hij, s2)
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)
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do sh2=sh, shortcut_(0,2), shortcut_(0,1)*51
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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),i-1
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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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@ -115,20 +82,31 @@ subroutine davidson_process(blockb, blocke, vt, st)
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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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!$OMP CRITICAL
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if(.not. wrotten(ii)) then
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wrotten(ii) = .true.
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idx(ii) = org_i
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vt (:,ii) = 0d0
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st (:,ii) = 0d0
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end if
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do istate=1,N_states_diag
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vt (istate,org_i) = vt (istate,org_i) + hij*dav_ut(istate,org_j)
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vt (istate,org_j) = vt (istate,org_j) + hij*dav_ut(istate,org_i)
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st (istate,org_i) = st (istate,org_i) + s2*dav_ut(istate,org_j)
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st (istate,org_j) = st (istate,org_j) + s2*dav_ut(istate,org_i)
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vt (istate,ii) += hij*dav_ut(istate,org_j)
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st (istate,ii) += s2*dav_ut(istate,org_j)
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enddo
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!$OMP END CRITICAL
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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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!$OMP END PARALLEL DO
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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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@ -194,12 +172,6 @@ subroutine davidson_slave_inproc(i)
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call davidson_run_slave(1,i)
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end
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integer function davidson_slave_inproc_omp()
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implicit none
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call davidson_run_slave(1,2)
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davidson_slave_inproc_omp = 0
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end subroutine
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subroutine davidson_slave_tcp(i)
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implicit none
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@ -252,8 +224,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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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 :: i, taskn, myTask, istate
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integer, allocatable :: task_id(:)
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integer :: task_id
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character*(512) :: task
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@ -263,59 +234,42 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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double precision , allocatable :: vt(:,:)
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double precision , allocatable :: st(:,:)
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allocate(task_id(100))
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allocate(idx(dav_size))
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allocate(vt(N_states_diag, dav_size))
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allocate(st(N_states_diag, dav_size))
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vt = 0d0
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st = 0d0
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taskn = 0
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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, myTask, task)
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if(myTask /= 0) then
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read (task,*) blockb, blocke
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call davidson_process(blockb, blocke, vt, st)
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taskn += 1
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task_id(taskn) = myTask
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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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if(myTask == 0 .or. taskn == size(task_id)) then
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N = 0
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do i=1, dav_size
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if(vt(1,i) /= 0d0 .or. st(1,i) /= 0d0) then
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N = N+1
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do istate=1,N_states_diag
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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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do i = 1, taskn
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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end do
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if(taskn /= 0) call davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st, taskn, task_id)
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if(myTask == 0) exit
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vt = 0d0
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st = 0d0
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taskn = 0
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end if
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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, taskn, task_id)
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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(100), taskn
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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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@ -342,26 +296,23 @@ subroutine davidson_push_results(zmq_socket_push, blockb, blocke, N, idx, vt, st
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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, taskn, 4, ZMQ_SNDMORE)
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if(rc /= 4) stop "davidson_push_results failed to push taskn"
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rc = f77_zmq_send( zmq_socket_push, task_id, 4*taskn, 0)
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if(rc /= 4*taskn) stop "davidson_push_results failed to push task_id"
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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, taskn, task_id)
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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(100), taskn
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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(dav_size)
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double precision ,intent(out) :: vt(N_states_diag, dav_size)
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double precision ,intent(out) :: st(N_states_diag, dav_size)
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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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@ -383,11 +334,8 @@ subroutine davidson_pull_results(zmq_socket_pull, blockb, blocke, N, idx, vt, st
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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, taskn, 4, 0)
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if(rc /= 4) stop "davidson_pull_results failed to pull taskn"
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rc = f77_zmq_recv( zmq_socket_pull, task_id, 4*taskn, 0)
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if(rc /= 4*taskn) stop "davidson_pull_results failed to pull task_id"
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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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@ -402,7 +350,7 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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double precision ,intent(inout) :: v0(dav_size, N_states_diag)
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double precision ,intent(inout) :: s0(dav_size, N_states_diag)
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integer :: more, task_id(100), taskn
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integer :: more, task_id
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integer :: blockb, blocke
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@ -411,11 +359,12 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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double precision , allocatable :: vt(:,:), v0t(:,:), s0t(:,:)
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double precision , allocatable :: st(:,:)
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integer :: i
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integer :: msize
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allocate(idx(dav_size))
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allocate(vt(N_states_diag, dav_size))
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allocate(st(N_states_diag, dav_size))
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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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@ -425,13 +374,10 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0)
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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, taskn, task_id)
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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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do i=1,taskn
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call zmq_delete_task(zmq_to_qp_run_socket,zmq_socket_pull,task_id(i),more)
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end do
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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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@ -450,39 +396,41 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0)
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integer(ZMQ_PTR) :: zmq_collector
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integer(ZMQ_PTR), external :: new_zmq_pull_socket
|
||||
integer(ZMQ_PTR) :: zmq_socket_pull
|
||||
integer(ZMQ_PTR) :: pthread_slave, pthread_miniserver
|
||||
|
||||
|
||||
|
||||
integer :: i
|
||||
integer, external :: omp_get_thread_num
|
||||
|
||||
double precision , intent(inout) :: v0(dav_size, N_states_diag)
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||||
double precision , intent(inout) :: s0(dav_size, N_states_diag)
|
||||
integer, external :: davidson_miniserver_run, davidson_slave_inproc_omp
|
||||
|
||||
call zmq_set_running(zmq_to_qp_run_socket)
|
||||
|
||||
zmq_collector = new_zmq_to_qp_run_socket()
|
||||
zmq_socket_pull = new_zmq_pull_socket()
|
||||
i = omp_get_thread_num()
|
||||
|
||||
|
||||
PROVIDE nproc
|
||||
|
||||
|
||||
i = pthread_create ( pthread_miniserver, davidson_miniserver_run )
|
||||
i = pthread_create ( pthread_slave, davidson_slave_inproc_omp )
|
||||
|
||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
|
||||
call end_zmq_to_qp_run_socket(zmq_collector)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
call davidson_miniserver_end()
|
||||
i = pthread_join(pthread_miniserver)
|
||||
i = pthread_join(pthread_slave)
|
||||
|
||||
!$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+2)
|
||||
i = omp_get_thread_num()
|
||||
if (i==0) then
|
||||
call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0)
|
||||
call end_zmq_to_qp_run_socket(zmq_collector)
|
||||
call end_zmq_pull_socket(zmq_socket_pull)
|
||||
call davidson_miniserver_end()
|
||||
else if(i==1) then
|
||||
call davidson_miniserver_run()
|
||||
else
|
||||
call davidson_slave_inproc(i)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
call end_parallel_job(zmq_to_qp_run_socket, 'davidson')
|
||||
end subroutine
|
||||
|
||||
|
||||
integer function davidson_miniserver_run()
|
||||
|
||||
subroutine davidson_miniserver_run()
|
||||
use f77_zmq
|
||||
implicit none
|
||||
integer(ZMQ_PTR) responder
|
||||
|
|
@ -509,7 +457,6 @@ integer function davidson_miniserver_run()
|
|||
enddo
|
||||
|
||||
rc = f77_zmq_close(responder)
|
||||
davidson_miniserver_run = 0
|
||||
end subroutine
|
||||
|
||||
|
||||
|
|
@ -574,7 +521,11 @@ END_PROVIDER
|
|||
&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) ]
|
||||
implicit none
|
||||
&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
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -240,19 +240,21 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
touch dav_size
|
||||
dav_det = psi_det
|
||||
dav_ut = ut
|
||||
|
||||
workload = 0
|
||||
blockb = shortcut(0,1)
|
||||
blocke = blockb
|
||||
call davidson_init(handler)
|
||||
do sh=shortcut(0,1),1,-1
|
||||
workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
|
||||
if(workload > 1000) then
|
||||
if(workload > max_workload) then
|
||||
blocke = sh
|
||||
call davidson_add_task(handler, blocke, blockb)
|
||||
blockb = sh-1
|
||||
workload = 0
|
||||
end if
|
||||
enddo
|
||||
|
||||
if(blockb > 0) call davidson_add_task(handler, 1, blockb)
|
||||
call davidson_run(handler, v_0, s_0)
|
||||
|
||||
|
|
@ -265,3 +267,9 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
|||
enddo
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, max_workload ]
|
||||
max_workload = 1000
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user