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

Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents):
Revision 185 by chuckv, Fri Nov 22 20:39:33 2002 UTC vs.
Revision 252 by chuckv, Tue Jan 28 22:16:55 2003 UTC

+module simulation
+  use definitions, ONLY :dp
-+
+#ifdef IS_MPI
-+
+  use mpiSimulation
-+
+#endif
-+
+  implicit none
+  PRIVATE
-<
+  real ( kind = dp ), dimension(3) :: box
->
+  type, public :: simtype
->
+     PRIVATE
->
+!     SEQUENCE
->
+!! Number of particles on this processor
->
+     integer :: nLRparticles
->
+!! Periodic Box
->
+     real ( kind = dp ), dimension(3) :: box
->
+!! List Cutoff
->
+     real ( kind = dp ) :: rlist = 0.0_dp
->
+!! Radial cutoff
->
+     real ( kind = dp ) :: rcut  = 0.0_dp
->
+!! List cutoff squared
->
+     real ( kind = dp ) :: rlistsq = 0.0_dp
->
+!! Radial Cutoff squared
->
+     real ( kind = dp ) :: rcutsq  = 0.0_dp
->
+!! Radial Cutoff^6
->
+     real ( kind = dp ) :: rcut6  = 0.0_dp
-+
+  end type simtype
-+
+  type (simtype), public :: thisSim
-+
+!! Tag for MPI calculations
-+
+  integer, allocatable, dimension(:) :: tag
-+
+#ifdef IS_MPI
-+
+  integer, allocatable, dimension(:) :: tag_row
-+
+  integer, allocatable, dimension(:) :: tag_column
-+
+#endif
-+
+!! WARNING: use_pbc hardcoded, fixme
-+
+  logical :: use_pbc = .true.
-+
+  logical :: setSim = .false.
-+
+!! array for saving previous positions for neighbor lists.
-+
+  real( kind = dp ), allocatable,dimension(:,:),save :: q0
-<
+contains
->
+  public :: check
->
+  public :: save_nlist
->
+  public :: wrap
->
+  public :: getBox
->
+  public :: getRcut
->
+  public :: getRlist
->
+  public :: getNlocal
->
+  public :: setSimulation
->
+!  public :: setRcut
-+
+  interface wrap
-+
+     module procedure wrap_1d
-+
+     module procedure wrap_3d
-+
+  end interface
-<
+  subroutine set_simulation(box,rlist,rcut)
-<
->
+  interface getBox
->
+     module procedure getBox_3d
->
+     module procedure getBox_dim
->
+  end interface
-–
+  end subroutine set_simulation
-+
-+
-+
-+
-+
-+
+contains
-+
-+
+  subroutine setSimulation(nLRParticles,box,rlist,rcut)
-+
+    integer, intent(in) :: nLRParticles
-+
+    real(kind = dp ), intent(in), dimension(3) :: box
-+
+    real(kind = dp ), intent(in) :: rlist
-+
+    real(kind = dp ), intent(in) :: rcut
-+
+    integer :: alloc_stat
-+
+    if( setsim ) return  ! simulation is already initialized
-+
+    setSim = .true.
-+
-+
+    thisSim%nLRParticles = nLRParticles
-+
+    thisSim%box          = box
-+
+    thisSim%rlist        = rlist
-+
+    thisSim%rcut         = rcut
-+
+    thisSim%rcutsq       = rcut * rcut
-+
+    thisSim%rcut6        = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq
-+
-+
+    if (.not. allocated(q0)) then
-+
+       allocate(q0(3,nLRParticles),stat=alloc_stat)
-+
+    endif
-+
+  end subroutine setSimulation
-+
-+
+  function getNparticles() result(nparticles)
-+
+    integer :: nparticles
-+
+    nparticles = thisSim%nLRparticles
-+
+  end function getNparticles
-+
-+
+  subroutine change_box_size(new_box_size)
+    real(kind=dp), dimension(3) :: new_box_size
-<
+    box = new_box_size
->
+    thisSim%box = new_box_size
+  end subroutine change_box_size
-+
+  function getBox_3d() result(thisBox)
-+
+    real( kind = dp ), dimension(3) :: thisBox
-+
+    thisBox = thisSim%box
-+
+  end function getBox_3d
-+
-+
+  function getBox_dim(dim) result(thisBox)
-+
+    integer, intent(in) :: dim
-+
+    real( kind = dp ) :: thisBox
-+
-+
+    thisBox = thisSim%box(dim)
-+
+  end function getBox_dim
-+
-+
+  subroutine check(q,update_nlist)
-+
+    real( kind = dp ), dimension(:,:)  :: q
-+
+    integer :: i
-+
+    real( kind = DP ) :: dispmx
-+
+    logical, intent(out) :: update_nlist
-+
+    real( kind = DP ) :: dispmx_tmp
-+
+    real( kind = dp ) :: skin_thickness
-+
+    integer :: natoms
-+
-+
+    natoms = thisSim%nLRparticles
-+
+    skin_thickness = thisSim%rlist
-+
+    dispmx = 0.0E0_DP
-+
+    !! calculate the largest displacement of any atom in any direction
-+
-+
+#ifdef MPI
-+
+    dispmx_tmp = 0.0E0_DP
-+
+    do i = 1, thisSim%nLRparticles
-+
+       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, thisSim%nLRparticles
-+
+       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(q)
-+
+    real(kind = dp ), dimension(:,:), intent(in)  :: q
-+
+    integer :: list_size
-+
-+
-+
+    list_size = size(q)
-+
-+
+    if (.not. allocated(q0)) then
-+
+       allocate(q0(3,list_size))
-+
+    else if( list_size > size(q0)) then
-+
+       deallocate(q0)
-+
+       allocate(q0(3,list_size))
-+
+    endif
-+
-+
+    q0 = q
-+
-+
+  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 - thisSim%box(dim)*nint(r/thisSim%box(dim))
-+
+    else
-+
+       this_wrap = r
-+
+    endif
-+
-+
+    return
-+
+  end function wrap_1d
-+
-+
+  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 = r - thisSim%box*nint(r/thisSim%box)
-+
+    else
-+
+       this_wrap = r
-+
+    endif
-+
+  end function wrap_3d
-+
-+
-+
-+
+  subroutine getRcut(thisrcut,rcut2,rcut6,status)
-+
+    real( kind = dp ), intent(out) :: thisrcut
-+
+    real( kind = dp ), intent(out), optional :: rcut2
-+
+    real( kind = dp ), intent(out), optional :: rcut6
-+
+    integer, optional :: status
-+
-+
+    if (present(status)) status = 0
-+
-+
+    if (.not.setSim ) then
-+
+       if (present(status)) status = -1
-+
+       return
-+
+    end if
-+
-+
+    thisrcut = thisSim%rcut
-+
+    if(present(rcut2)) rcut2 = thisSim%rcutsq
-+
+    if(present(rcut6)) rcut6 = thisSim%rcut6
-+
-+
+  end subroutine getRcut
-+
-+
-+
-+
-+
+  subroutine getRlist(thisrlist,rlist2,status)
-+
+    real( kind = dp ), intent(out) :: thisrlist
-+
+    real( kind = dp ), intent(out), optional :: rlist2
-+
-+
+    integer, optional :: status
-+
-+
+    if (present(status)) status = 0
-+
-+
+    if (.not.setSim ) then
-+
+       if (present(status)) status = -1
-+
+       return
-+
+    end if
-+
-+
+    thisrlist = thisSim%rlist
-+
+    if(present(rlist2)) rlist2 = thisSim%rlistsq
-+
-+
+  end subroutine getRlist
-+
-+
-+
-+
+ pure function getNlocal() result(nlocal)
-+
+    integer :: nlocal
-+
+    nlocal = thisSim%nLRparticles
-+
+  end function getNlocal
-+
-+
-+
+end module simulation

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Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents): Revision 185 by chuckv, Fri Nov 22 20:39:33 2002 UTC vs. Revision 252 by chuckv, Tue Jan 28 22:16:55 2003 UTC

Diff Legend

Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents):
Revision 185 by chuckv, Fri Nov 22 20:39:33 2002 UTC vs.
Revision 252 by chuckv, Tue Jan 28 22:16:55 2003 UTC