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module simulation |
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use definitions, ONLY :dp |
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use force_wrappers, ONLY : alloc_force_wrappers |
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implicit none |
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PRIVATE |
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real ( kind = dp ), public, dimension(3) :: box |
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real ( kind = dp ), dimension(3) :: box |
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real ( kind = dp ), public :: rlist |
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real ( kind = dp ), public :: rcut |
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real ( kind = dp ), public :: rlistsq |
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real ( kind = dp ), public :: rcutsq |
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integer,public, allocatable, dimension(:) :: point |
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integer,public, allocatable, dimension(:) :: list |
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!MPI dependent routines |
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#ifdef IS_MPI |
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! Universal routines: All types of force calculations will need these arrays |
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! Arrays specific to a type of force calculation should be declared in that module. |
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real( kind = dp ), allocatable, dimension(:,:) :: qRow |
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real( kind = dp ), allocatable, dimension(:,:) :: qColumn |
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real( kind = dp ), allocatable, dimension(:,:) :: fRow |
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real( kind = dp ), allocatable, dimension(:,:) :: fColumn |
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real( kind = dp ), allocatable, dimension(:,:) :: tRow |
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real( kind = dp ), allocatable, dimension(:,:) :: tColumn |
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#endif |
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contains |
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#ifdef MPI |
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! Allocated work arrays for MPI |
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subroutine allocate_mpi_arrays(nDimensions,numComponents) |
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integer, intent(in) :: nDimensions |
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integer, intent(in) :: numComponents |
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end subroutine allocate_mpi_arrays |
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#endif |
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subroutine set_simulation(box,rlist,rcut) |
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