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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 1.20 2005-06-27 21:01:30 gezelter Exp $, $Date: 2005-06-27 21:01:30 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
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!! @version $Id: doForces.F90,v 1.21 2005-06-27 22:21:37 chuckv Exp $, $Date: 2005-06-27 22:21:37 $, $Name: not supported by cvs2svn $, $Revision: 1.21 $ |
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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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real(kind=dp), save :: rlist, rlistsq |
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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 :: setRlistDF |
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! public :: setRlistDF |
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#ifdef PROFILE |
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public :: getforcetime |
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type(Properties), dimension(:),allocatable :: PropertyMap |
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contains |
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subroutine setRlistDF( this_rlist ) |
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type, public :: Interaction |
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integer :: InteractionHash |
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real(kind=dp) :: rCut |
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end type Interaction |
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type(Interaction), public, dimension(:,:), allocatable :: InteractionMap |
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!public :: addInteraction |
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!public :: setInteractionHash |
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!public :: getInteractionHash |
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public :: createInteractionMap |
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real(kind=dp) :: this_rlist |
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contains |
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rlist = this_rlist |
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rlistsq = rlist * rlist |
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subroutine createInteractionMap(status) |
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integer :: nAtypes |
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integer :: status |
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integer :: i |
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integer :: j |
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integer :: ihash |
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real(kind=dp) :: myRcut |
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! Test Types |
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logical :: i_is_LJ |
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logical :: i_is_Elect |
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logical :: i_is_Sticky |
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logical :: i_is_StickyP |
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logical :: i_is_GB |
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logical :: i_is_EAM |
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logical :: i_is_Shape |
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logical :: j_is_LJ |
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logical :: j_is_Elect |
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logical :: j_is_Sticky |
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logical :: j_is_StickyP |
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logical :: j_is_GB |
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logical :: j_is_EAM |
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logical :: j_is_Shape |
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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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status = -1 |
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return |
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endif |
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nAtypes = getSize(atypes) |
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if (nAtypes == 0) then |
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status = -1 |
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return |
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end if |
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haveRlist = .true. |
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if (.not. allocated(InteractionMap)) then |
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allocate(InteractionMap(nAtypes,nAtypes)) |
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endif |
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do i = 1, nAtypes |
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call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ) |
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call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect) |
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call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky) |
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call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP) |
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call getElementProperty(atypes, i, "is_GayBerne", i_is_GB) |
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call getElementProperty(atypes, i, "is_EAM", i_is_EAM) |
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call getElementProperty(atypes, i, "is_Shape", i_is_Shape) |
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end subroutine setRlistDF |
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do j = i, nAtypes |
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iHash = 0 |
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myRcut = 0.0_dp |
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call getElementProperty(atypes, j, "is_LennardJones", j_is_LJ) |
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call getElementProperty(atypes, j, "is_Electrostatic", j_is_Elect) |
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call getElementProperty(atypes, j, "is_Sticky", j_is_Sticky) |
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call getElementProperty(atypes, j, "is_StickyPower", j_is_StickyP) |
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call getElementProperty(atypes, j, "is_GayBerne", j_is_GB) |
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call getElementProperty(atypes, j, "is_EAM", j_is_EAM) |
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call getElementProperty(atypes, j, "is_Shape", j_is_Shape) |
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if (i_is_LJ .and. j_is_LJ) then |
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iHash = ior(iHash, LJ_PAIR) |
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endif |
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if (i_is_Elect .and. j_is_Elect) iHash = ior(iHash, ELECTROSTATIC_PAIR) |
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if (i_is_Sticky .and. j_is_Sticky) iHash = ior(iHash, STICKY_PAIR) |
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if (i_is_StickyP .and. j_is_StickyP) iHash = ior(iHash, STICKYPOWER_PAIR) |
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if (i_is_EAM .and. j_is_EAM) iHash = ior(iHash, EAM_PAIR) |
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if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR) |
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if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ) |
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if (i_is_Shape .and. j_is_Shape) iHash = ior(iHash, SHAPE_PAIR) |
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if (i_is_Shape .and. j_is_LJ) iHash = ior(iHash, SHAPE_LJ) |
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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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end do |
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end do |
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end subroutine createInteractionMap |
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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 createPropertyMap(status) |
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integer :: nAtypes |
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integer :: status |
