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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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#ifdef IS_MPI |
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use mpiSimulation |
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#endif |
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implicit none |
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PRIVATE |
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#define __FORTRAN90 |
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#include "../headers/fsimulation.h" |
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real ( kind = dp ), public, dimension(3) :: box |
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type (simtype), public :: thisSim |
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!! Tag for MPI calculations |
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integer, allocatable, dimension(:) :: tag |
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#ifdef IS_MPI |
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integer, allocatable, dimension(:) :: tag_row |
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integer, allocatable, dimension(:) :: tag_column |
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#endif |
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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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!! WARNING: use_pbc hardcoded, fixme |
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logical :: setSim = .false. |
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integer,public, allocatable, dimension(:) :: point |
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integer,public, allocatable, dimension(:) :: list |
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!! array for saving previous positions for neighbor lists. |
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real( kind = dp ), allocatable,dimension(:,:),save :: q0 |
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!MPI dependent routines |
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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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public :: getRcut |
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public :: getRlist |
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public :: getNlocal |
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public :: setSimulation |
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public :: isEnsemble |
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public :: isPBC |
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public :: getStringLen |
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public :: returnMixingRules |
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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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! public :: setRcut |
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real( kind = dp ), allocatable, dimension(:,:) :: fRow |
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real( kind = dp ), allocatable, dimension(:,:) :: fColumn |
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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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real( kind = dp ), allocatable, dimension(:,:) :: tRow |
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real( kind = dp ), allocatable, dimension(:,:) :: tColumn |
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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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#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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subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc) |
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integer, intent(in) :: nLRParticles |
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real(kind = dp ), intent(in), dimension(3) :: box |
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real(kind = dp ), intent(in) :: rlist |
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real(kind = dp ), intent(in) :: rcut |
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character( len = stringLen), intent(in) :: ensemble |
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character( len = stringLen), intent(in) :: mixingRule |
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logical, intent(in) :: use_pbc |
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integer :: alloc_stat |
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if( setsim ) return ! simulation is already initialized |
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setSim = .true. |
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thisSim%nLRParticles = nLRParticles |
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thisSim%box = box |
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thisSim%rlist = rlist |
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thisSIm%rlistsq = rlist * rlist |
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thisSim%rcut = rcut |
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thisSim%rcutsq = rcut * rcut |
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thisSim%rcut6 = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq |
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thisSim%ensemble = ensemble |
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thisSim%mixingRule = mixingRule |
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thisSim%use_pbc = use_pbc |
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if (.not. allocated(q0)) then |
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allocate(q0(3,nLRParticles),stat=alloc_stat) |
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endif |
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end subroutine setSimulation |
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function getNparticles() result(nparticles) |
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integer :: nparticles |
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nparticles = thisSim%nLRparticles |
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end function getNparticles |
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end subroutine allocate_mpi_arrays |
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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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thisSim%box = new_box_size |
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end subroutine change_box_size |
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function getBox_3d() result(thisBox) |
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real( kind = dp ), dimension(3) :: thisBox |
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thisBox = thisSim%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 = thisSim%box(dim) |
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end function getBox_dim |
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subroutine check(q,update_nlist) |
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real( kind = dp ), dimension(:,:) :: q |
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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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real( kind = dp ) :: skin_thickness |
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integer :: natoms |
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natoms = thisSim%nLRparticles |
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skin_thickness = thisSim%rlist - thisSim%rcut |
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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, thisSim%nLRparticles |
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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, thisSim%nLRparticles |
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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(q) |
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real(kind = dp ), dimension(:,:), intent(in) :: q |
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integer :: list_size |
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subroutine set_simulation(box,rlist,rcut) |
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list_size = size(q) |
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if (.not. allocated(q0)) then |
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allocate(q0(3,list_size)) |
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else if( list_size > size(q0)) then |
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deallocate(q0) |
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allocate(q0(3,list_size)) |
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endif |
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q0 = q |
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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 - thisSim%box(dim)*nint(r/thisSim%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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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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end subroutine set_simulation |
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if (this_sim%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 - thisSim%box*nint(r/thisSim%box) |
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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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subroutine getRcut(thisrcut,rcut2,rcut6,status) |
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real( kind = dp ), intent(out) :: thisrcut |
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real( kind = dp ), intent(out), optional :: rcut2 |
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real( kind = dp ), intent(out), optional :: rcut6 |
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integer, optional :: status |
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if (present(status)) status = 0 |
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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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if (.not.setSim ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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thisrcut = thisSim%rcut |
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if(present(rcut2)) rcut2 = thisSim%rcutsq |
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if(present(rcut6)) rcut6 = thisSim%rcut6 |
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box = new_box_size |
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end subroutine getRcut |
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subroutine getRlist(thisrlist,rlist2,status) |
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real( kind = dp ), intent(out) :: thisrlist |
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real( kind = dp ), intent(out), optional :: rlist2 |
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end subroutine change_box_size |
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integer, optional :: status |
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if (present(status)) status = 0 |
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if (.not.setSim ) then |
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if (present(status)) status = -1 |
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return |
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end if |
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thisrlist = thisSim%rlist |
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if(present(rlist2)) rlist2 = thisSim%rlistsq |
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end subroutine getRlist |
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pure function getNlocal() result(nlocal) |
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integer :: nlocal |
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nlocal = thisSim%nLRparticles |
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end function getNlocal |
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function isEnsemble(this_ensemble) result(is_this_ensemble) |
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character(len = *) :: this_ensemble |
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logical :: is_this_enemble |
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is_this_ensemble = .false. |
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if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true. |
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end function isEnsemble |
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function returnEnsemble() result(thisEnsemble) |
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character (len = len(thisSim%ensemble)) :: thisEnsemble |
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thisEnsemble = thisSim%ensemble |
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end function returnEnsemble |
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function returnMixingRules() result(thisMixingRule) |
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character (len = len(thisSim%ensemble)) :: thisMixingRule |
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thisMixingRule = thisSim%MixingRule |
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end function returnMixingRules |
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function isPBC() result(PBCset) |
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logical :: PBCset |
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PBCset = .false. |
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if (thisSim%use_pbc) PBCset = .true. |
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end function isPBC |
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pure function getStringLen() result (thislen) |
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integer :: thislen |
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thislen = string_len |
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end function setStringLen |
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end module simulation |
