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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $ |
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!! @version $Id: doForces.F90,v 1.27 2005-08-09 19:40:56 chuckv Exp $, $Date: 2005-08-09 19:40:56 $, $Name: not supported by cvs2svn $, $Revision: 1.27 $ |
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module doForces |
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logical, save :: SIM_uses_PBC |
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logical, save :: SIM_uses_molecular_cutoffs |
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!!!GO AWAY--------- |
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!!!!!real(kind=dp), save :: rlist, rlistsq |
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public :: init_FF |
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public :: do_force_loop |
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!public :: setInteractionHash |
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!public :: getInteractionHash |
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public :: createInteractionMap |
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public :: createRcuts |
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public :: createGroupCutoffs |
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#ifdef PROFILE |
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public :: getforcetime |
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real :: forceTimeInitial, forceTimeFinal |
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integer :: nLoops |
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#endif |
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type, public :: Interaction |
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integer :: InteractionHash |
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real(kind=dp) :: rCut = 0.0_dp |
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real(kind=dp) :: rCutSq = 0.0_dp |
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real(kind=dp) :: rListSq = 0.0_dp |
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end type Interaction |
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type(Interaction), dimension(:,:),allocatable :: InteractionMap |
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!! Variables for cutoff mapping and interaction mapping |
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! Bit hash to determine pair-pair interactions. |
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integer, dimension(:,:),allocatable :: InteractionHash |
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!! Cuttoffs in OOPSE are handled on a Group-Group pair basis. |
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! Largest cutoff for atypes for all potentials |
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real(kind=dp), dimension(:), allocatable :: atypeMaxCuttoff |
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! Largest cutoff for groups |
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real(kind=dp), dimension(:), allocatable :: groupMaxCutoff |
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! Group to Gtype transformation Map |
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integer,dimension(:), allocatable :: groupToGtype |
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! Group Type Max Cutoff |
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real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff |
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! GroupType definition |
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type ::gtype |
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real(kind=dp) :: rcut ! Group Cutoff |
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real(kind=dp) :: rcutsq ! Group Cutoff Squared |
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real(kind=dp) :: rlistsq ! List cutoff Squared |
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end type gtype |
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type(gtype), dimension(:,:), allocatable :: gtypeCutoffMap |
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contains |
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status = 0 |
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if (.not. associated(atypes)) then |
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call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!") |
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call handleError("atype", "atypes was not present before call of createDefaultInteractionHash!") |
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status = -1 |
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return |
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endif |
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return |
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end if |
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if (.not. allocated(InteractionMap)) then |
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allocate(InteractionMap(nAtypes,nAtypes)) |
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if (.not. allocated(InteractionHash)) then |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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do i = 1, nAtypes |
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if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ) |
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InteractionMap(i,j)%InteractionHash = iHash |
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InteractionMap(j,i)%InteractionHash = iHash |
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InteractionHash(i,j) = iHash |
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InteractionHash(j,i) = iHash |
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end do |
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haveInteractionMap = .true. |
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end subroutine createInteractionMap |
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subroutine createGroupCutoffs(skinThickness,defaultrList,stat) |
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real(kind=dp), intent(in), optional :: defaultRList |
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real(kind-dp), intent(in), :: skinThickenss |
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! Query each potential and return the cutoff for that potential. We |
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! build the neighbor list based on the largest cutoff value for that |
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! atype. Each potential can decide whether to calculate the force for |
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! that atype based upon it's own cutoff. |
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subroutine createRcuts(defaultRcut, defaultSkinThickness, stat) |
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real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness |
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integer :: iMap |
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integer :: map_i,map_j |
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real(kind=dp) :: thisRCut = 0.0_dp |
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haveRlist = .true. |
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end subroutine createRcuts |
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end subroutine createGroupCutoffs |
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!!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF |
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!!$ subroutine setRlistDF( this_rlist ) |
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!!$ |
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!!$ real(kind=dp) :: this_rlist |
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!!$ |
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!!$ rlist = this_rlist |
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!!$ rlistsq = rlist * rlist |
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!!$ |
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!!$ haveRlist = .true. |
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!!$ |
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!!$ end subroutine setRlistDF |
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subroutine setSimVariables() |
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SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms() |
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SIM_uses_LennardJones = SimUsesLennardJones() |
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#else |
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me_i = atid(i) |
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#endif |
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iMap = InteractionMap(me_i, me_j)%InteractionHash |
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iMap = InteractionHash(me_i,me_j) |
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if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then |
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