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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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integer :: nLR |
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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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public :: check |
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public :: save_nlist |
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public :: wrap |
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public :: getBox |
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interface wrap |
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module procedure wrap_1d |
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module procedure wrap_3d |
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end interface |
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interface getBox |
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module procedure getBox_3d |
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module procedure getBox_dim |
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end interface |
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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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end subroutine set_simulation |
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subroutine change_box_size(new_box_size) |
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real(kind=dp), dimension(3) :: new_box_size |
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box = new_box_size |
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end subroutine change_box_size |
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elemental function getBox_3d() result(thisBox) |
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real( kind = dp ), dimension(3) :: thisBox |
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thisBox = box |
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end function getBox_3d |
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function getBox_dim(dim) result(thisBox) |
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integer, intent(in) :: dim |
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real( kind = dp ) :: thisBox |
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thisBox = box(dim) |
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end function getBox_dim |
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subroutine check(update_nlist) |
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integer :: i |
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real( kind = DP ) :: dispmx |
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logical, intent(out) :: update_nlist |
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real( kind = DP ) :: dispmx_tmp |
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dispmx = 0.0E0_DP |
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!! calculate the largest displacement of any atom in any direction |
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#ifdef MPI |
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dispmx_tmp = 0.0E0_DP |
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do i = 1, nlocal |
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dispmx_tmp = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
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dispmx_tmp = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
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dispmx_tmp = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
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end do |
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call mpi_allreduce(dispmx_tmp,dispmx,1,mpi_double_precision, & |
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mpi_max,mpi_comm_world,mpi_err) |
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#else |
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do i = 1, natoms |
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dispmx = max( abs ( q(1,i) - q0(1,i) ), dispmx ) |
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dispmx = max( abs ( q(2,i) - q0(2,i) ), dispmx ) |
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dispmx = max( abs ( q(3,i) - q0(3,i) ), dispmx ) |
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end do |
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#endif |
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!! a conservative test of list skin crossings |
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dispmx = 2.0E0_DP * sqrt (3.0E0_DP * dispmx * dispmx) |
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update_nlist = (dispmx.gt.(skin_thickness)) |
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end subroutine check |
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subroutine save_nlist() |
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integer :: i |
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#ifdef MPI |
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do i = 1, nlocal |
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#else |
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do i = 1, natoms |
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#endif |
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q0(1,i) = q(1,i) |
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q0(2,i) = q(2,i) |
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q0(3,i) = q(3,i) |
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end do |
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end subroutine save_nlist |
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function wrap_1d(r,dim) result(this_wrap) |
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real( kind = DP ) :: r |
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real( kind = DP ) :: this_wrap |
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integer :: dim |
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if (use_pbc) then |
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! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
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this_wrap = r - box(dim)*nint(r/box(dim)) |
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else |
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this_wrap = r |
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endif |
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return |
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end function wrap_1d |
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elemental function wrap_3d(r) result(this_wrap) |
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real( kind = dp ), dimension(3), intent(in) :: r |
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real( kind = dp ), dimension(3) :: this_wrap |
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if (use_pbc) then |
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! this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP) |
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this_wrap(1:3) = r(1:3) - box(1:3)*nint(r(1:3)/box(1:3)) |
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else |
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this_wrap = r |
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endif |
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end function wrap_3d |
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end module simulation |
