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Viewing changes to Src/m_ts_electrode.F90

  • Committer: Nick Papior
  • Date: 2019-08-20 13:23:46 UTC
  • mfrom: (560.1.537 4.1)
  • Revision ID: nickpapior@gmail.com-20190820132346-weqqgh15flh6q6v7
Merged r1097, removed OMP collapse

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Src/m_ts_electrode.F90
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#ifdef MPI
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          call MPI_Reduce(iters(1,1,1,1), iters(1,1,1,2), nq*NEn*nkpnt, &
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               MPI_Integer, MPI_Sum, 0, MPI_Comm_World, MPIerror)
 
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!$OMP parallel default(shared), private(j,i,iqpt)
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#else
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!$OMP parallel workshare
 
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!$OMP parallel default(shared), private(j,i,iqpt)
 
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!$OMP workshare
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          iters(:,:,:,2) = iters(:,:,:,1)
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!$OMP end parallel workshare
 
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!$OMP end workshare
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#endif
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          if ( IONode ) then
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!$OMP parallel workshare default(shared)
 
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!$OMP workshare
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             i_mean = sum(iters(:,:,:,2)) / real(nq*NEn*nkpnt,dp)
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!$OMP end parallel workshare
 
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!$OMP end workshare
 
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!$OMP single
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             i_std = 0._dp
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!$OMP parallel do default(shared), &
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!$OMP&private(j,i,iqpt), collapse(3), &
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!$OMP&reduction(+:i_std)
 
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!$OMP end single ! keep barrier
 
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!$OMP do reduction(+:i_std)
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             do j = 1 , nkpnt
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             do i = 1 , NEn
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             do iqpt = 1 , nq
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             end do
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             end do
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             end do
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!$OMP end parallel do
 
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!$OMP end do
 
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!$OMP master
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             i_std = sqrt(i_std/real(NEn*nq*nkpnt,dp))
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             ! TODO if new surface-Green function scheme is implemented, fix here
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             write(*,'(1x,a,f10.4,'' / '',f10.4)') 'Lopez Sancho, Lopez Sancho & Rubio: &
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                  &Mean/std iterations: ', i_mean             , i_std
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             write(*,'(1x,a,i10,'' / '',i10)')     'Lopez Sancho, Lopez Sancho & Rubio: &
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                  &Min/Max iterations : ', minval(iters(:,:,:,2)) , maxval(iters(:,:,:,2))
 
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!$OMP end master
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          end if
 
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!$OMP end parallel
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       end if
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    end do
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      if ( is_left ) then
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         ! Left, we use the last orbitals
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         ioff = 1 - off ! ioff is private in OMP orphaned routines
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!$OMP do private(j,i), collapse(2)
 
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!$OMP do private(j,i)
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         do j = off , fS
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            do i = off , fS
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               to(ioff+i,ioff+j) = from(i,j)
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!$OMP end do nowait
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      else
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         ! Right, the first orbitals
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!$OMP do private(j,i), collapse(2)
 
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!$OMP do private(j,i)
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         do j = 1 , tS
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            do i = 1 , tS
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               to(i,j) = from(i,j)