[ViewVC] Diff of: group/trunk/mdtools/md_code/simulation

Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents):
Revision 221 by chuckv, Thu Dec 19 21:59:51 2002 UTC vs.
Revision 222 by chuckv, Thu Jan 2 21:45:45 2003 UTC

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

Diff Legend

-–
+Removed lines
-+
+Added lines
-<
+Changed lines
->
+Changed lines

Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents): Revision 221 by chuckv, Thu Dec 19 21:59:51 2002 UTC vs. Revision 222 by chuckv, Thu Jan 2 21:45:45 2003 UTC

Diff Legend

Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents):
Revision 221 by chuckv, Thu Dec 19 21:59:51 2002 UTC vs.
Revision 222 by chuckv, Thu Jan 2 21:45:45 2003 UTC