UseTheForce/DarkSide/sticky.F90

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!! SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
!! research, please cite the appropriate papers when you publish your
!! work.  Good starting points are:
!!                                                                      
!! [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
!! [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
!! [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
!! [4]  Vardeman & Gezelter, in progress (2009).
!!

!! This Module Calculates forces due to SSD potential and VDW interactions
!! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)].

!! This module contains the Public procedures:


!! Corresponds to the force field defined in ssd_FF.cpp 
!! @author Charles F. Vardeman II
!! @author Matthew Meineke
!! @author Christopher Fennell
!! @author J. Daniel Gezelter
!! @version $Id$, $Date$, $Name: not supported by cvs2svn $, $Revision$

module sticky

  use force_globals
  use definitions
  use atype_module
  use vector_class
  use simulation
  use status
  use interpolation
  implicit none

  PRIVATE
#define __FORTRAN90
#include "UseTheForce/DarkSide/fInteractionMap.h"

  public :: newStickyType
  public :: do_sticky_pair
  public :: destroyStickyTypes
  public :: do_sticky_power_pair
  public :: getStickyCut
  public :: getStickyPowerCut

  type :: StickyList
     integer :: c_ident
     real( kind = dp ) :: w0 = 0.0_dp
     real( kind = dp ) :: v0 = 0.0_dp
     real( kind = dp ) :: v0p = 0.0_dp
     real( kind = dp ) :: rl = 0.0_dp
     real( kind = dp ) :: ru = 0.0_dp
     real( kind = dp ) :: rlp = 0.0_dp
     real( kind = dp ) :: rup = 0.0_dp
     real( kind = dp ) :: rbig = 0.0_dp
     type(cubicSpline) :: stickySpline
     type(cubicSpline) :: stickySplineP
  end type StickyList

  type(StickyList), dimension(:),allocatable :: StickyMap
  logical, save :: hasStickyMap = .false.

contains

  subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError)

    integer, intent(in) :: c_ident
    integer, intent(inout) :: isError
    real( kind = dp ), intent(in) :: w0, v0, v0p
    real( kind = dp ), intent(in) :: rl, ru
    real( kind = dp ), intent(in) :: rlp, rup
    real( kind = dp ), dimension(2) :: rCubVals, sCubVals, rpCubVals, spCubVals
    integer :: nATypes, myATID


    isError = 0
    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)

    !! Be simple-minded and assume that we need a StickyMap that
    !! is the same size as the total number of atom types

    if (.not.allocated(StickyMap)) then

       nAtypes = getSize(atypes)

       if (nAtypes == 0) then
          isError = -1
          return
       end if

       if (.not. allocated(StickyMap)) then
          allocate(StickyMap(nAtypes))
       endif

    end if

    if (myATID .gt. size(StickyMap)) then
       isError = -1
       return
    endif

    ! set the values for StickyMap for this atom type:

    StickyMap(myATID)%c_ident = c_ident

    ! we could pass all 5 parameters if we felt like it...

    StickyMap(myATID)%w0 = w0
    StickyMap(myATID)%v0 = v0
    StickyMap(myATID)%v0p = v0p
    StickyMap(myATID)%rl = rl
    StickyMap(myATID)%ru = ru
    StickyMap(myATID)%rlp = rlp
    StickyMap(myATID)%rup = rup

    if (StickyMap(myATID)%ru .gt. StickyMap(myATID)%rup) then
       StickyMap(myATID)%rbig = StickyMap(myATID)%ru
    else
       StickyMap(myATID)%rbig = StickyMap(myATID)%rup
    endif

    ! build the 2 cubic splines for the sticky switching functions

    rCubVals(1) = rl
    rCubVals(2) = ru
    sCubVals(1) = 1.0_dp
    sCubVals(2) = 0.0_dp      
    call newSpline(StickyMap(myATID)%stickySpline, rCubVals, sCubVals, .true.)
    rpCubVals(1) = rlp
    rpCubVals(2) = rup
    spCubVals(1) = 1.0_dp
    spCubVals(2) = 0.0_dp      
    call newSpline(StickyMap(myATID)%stickySplineP,rpCubVals,spCubVals,.true.)

    hasStickyMap = .true.

    return
  end subroutine newStickyType

  function getStickyCut(atomID) result(cutValue)
    integer, intent(in) :: atomID
    real(kind=dp) :: cutValue

    cutValue = StickyMap(atomID)%rbig
  end function getStickyCut

  function getStickyPowerCut(atomID) result(cutValue)
    integer, intent(in) :: atomID
    real(kind=dp) :: cutValue

    cutValue = StickyMap(atomID)%rbig
  end function getStickyPowerCut

  subroutine do_sticky_pair(me1, me2, d, rij, r2, sw, vpair, &
       pot, A1, A2, f1, t1, t2)

    !! This routine does only the sticky portion of the SSD potential
    !! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)].
    !! The Lennard-Jones and dipolar interaction must be handled separately.

    !! We assume that the rotation matrices have already been calculated
    !! and placed in the A array.

    !! i and j are pointers to the two SSD atoms

    integer, intent(in) :: me1, me2
    real (kind=dp), intent(inout) :: rij, r2
    real (kind=dp), dimension(3), intent(in) :: d
    real (kind=dp) :: pot, vpair, sw
    real (kind=dp), dimension(9) :: A1, A2
    real (kind=dp), dimension(3) :: f1
    real (kind=dp), dimension(3) :: t1, t2

    real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
    real (kind=dp) :: r3, r5, r6, s, sp, dsdr, dspdr
    real (kind=dp) :: wi, wj, w, wip, wjp, wp
    real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz
    real (kind=dp) :: dwipdx, dwipdy, dwipdz, dwjpdx, dwjpdy, dwjpdz
    real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz
    real (kind=dp) :: dwipdux, dwipduy, dwipduz, dwjpdux, dwjpduy, dwjpduz
    real (kind=dp) :: zif, zis, zjf, zjs, uglyi, uglyj
    real (kind=dp) :: drdx, drdy, drdz
    real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj
    real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
    real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji       
    real (kind=dp) :: fxradial, fyradial, fzradial
    real (kind=dp) :: rijtest, rjitest
    real (kind=dp) :: radcomxi, radcomyi, radcomzi
    real (kind=dp) :: radcomxj, radcomyj, radcomzj
    integer :: id1, id2

    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig, dx

    if (me1.eq.me2) then
       w0  = StickyMap(me1)%w0 
       v0  = StickyMap(me1)%v0 
       v0p = StickyMap(me1)%v0p
       rl  = StickyMap(me1)%rl 
       ru  = StickyMap(me1)%ru 
       rlp = StickyMap(me1)%rlp
       rup = StickyMap(me1)%rup
       rbig = StickyMap(me1)%rbig
    else
       ! This is silly, but if you want 2 sticky types in your 
       ! simulation, we'll let you do it with the Lorentz-
       ! Berthelot mixing rules.
       ! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW)
       rl   = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl )
       ru   = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru )
       rlp  = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp )
       rup  = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup )
       rbig = max(ru, rup)
       w0  = sqrt( StickyMap(me1)%w0   * StickyMap(me2)%w0  )
       v0  = sqrt( StickyMap(me1)%v0   * StickyMap(me2)%v0  )
       v0p = sqrt( StickyMap(me1)%v0p  * StickyMap(me2)%v0p )
    endif

    if ( rij .LE. rbig ) then

       r3 = r2*rij
       r5 = r3*r2

       drdx = d(1) / rij
       drdy = d(2) / rij
       drdz = d(3) / rij

       ! rotate the inter-particle separation into the two different 
       ! body-fixed coordinate systems:

       xi = A1(1)*d(1) + A1(2)*d(2) + A1(3)*d(3)
       yi = A1(4)*d(1) + A1(5)*d(2) + A1(6)*d(3)
       zi = A1(7)*d(1) + A1(8)*d(2) + A1(9)*d(3)

       ! negative sign because this is the vector from j to i:

       xj = -(A2(1)*d(1) + A2(2)*d(2) + A2(3)*d(3))
       yj = -(A2(4)*d(1) + A2(5)*d(2) + A2(6)*d(3))
       zj = -(A2(7)*d(1) + A2(8)*d(2) + A2(9)*d(3))

       xi2 = xi*xi
       yi2 = yi*yi
       zi2 = zi*zi

       xj2 = xj*xj
       yj2 = yj*yj
       zj2 = zj*zj

       ! calculate the switching info. from the splines
       if (me1.eq.me2) then
          s = 0.0_dp
          dsdr = 0.0_dp
          sp = 0.0_dp
          dspdr = 0.0_dp
          
          if (rij.lt.ru) then
             if (rij.lt.rl) then
                s = 1.0_dp
                dsdr = 0.0_dp
             else         
                ! we are in the switching region 
                dx = rij - rl
                s = StickyMap(me1)%stickySpline%y(1) + &
                     dx*(dx*(StickyMap(me1)%stickySpline%c(1) + &
                     dx*StickyMap(me1)%stickySpline%d(1)))
                dsdr = dx*(2.0_dp * StickyMap(me1)%stickySpline%c(1) + &
                     3.0_dp * dx * StickyMap(me1)%stickySpline%d(1))
             endif
          endif
          if (rij.lt.rup) then
             if (rij.lt.rlp) then
                sp = 1.0_dp
                dspdr = 0.0_dp
             else
                ! we are in the switching region 
                dx = rij - rlp
                sp = StickyMap(me1)%stickySplineP%y(1) + &
                     dx*(dx*(StickyMap(me1)%stickySplineP%c(1) + &
                     dx*StickyMap(me1)%stickySplineP%d(1)))
                dspdr = dx*(2.0_dp * StickyMap(me1)%stickySplineP%c(1) + &
                     3.0_dp * dx * StickyMap(me1)%stickySplineP%d(1))
             endif
          endif
       else
          ! calculate the switching function explicitly rather than from 
          ! the splines with mixed sticky maps
          call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
       endif

       wi = 2.0_dp*(xi2-yi2)*zi / r3
       wj = 2.0_dp*(xj2-yj2)*zj / r3
       w = wi+wj

       zif = zi/rij - 0.6_dp
       zis = zi/rij + 0.8_dp

       zjf = zj/rij - 0.6_dp
       zjs = zj/rij + 0.8_dp

       wip = zif*zif*zis*zis - w0
       wjp = zjf*zjf*zjs*zjs - w0
       wp = wip + wjp

       vpair = vpair + 0.5_dp*(v0*s*w + v0p*sp*wp)

       pot = pot + 0.5_dp*(v0*s*w + v0p*sp*wp)*sw

       dwidx =   4.0_dp*xi*zi/r3  - 6.0_dp*xi*zi*(xi2-yi2)/r5
       dwidy = - 4.0_dp*yi*zi/r3  - 6.0_dp*yi*zi*(xi2-yi2)/r5
       dwidz =   2.0_dp*(xi2-yi2)/r3  - 6.0_dp*zi2*(xi2-yi2)/r5

       dwjdx =   4.0_dp*xj*zj/r3  - 6.0_dp*xj*zj*(xj2-yj2)/r5
       dwjdy = - 4.0_dp*yj*zj/r3  - 6.0_dp*yj*zj*(xj2-yj2)/r5
       dwjdz =   2.0_dp*(xj2-yj2)/r3  - 6.0_dp*zj2*(xj2-yj2)/r5

       uglyi = zif*zif*zis + zif*zis*zis
       uglyj = zjf*zjf*zjs + zjf*zjs*zjs

       dwipdx = -2.0_dp*xi*zi*uglyi/r3
       dwipdy = -2.0_dp*yi*zi*uglyi/r3
       dwipdz = 2.0_dp*(1.0_dp/rij - zi2/r3)*uglyi

       dwjpdx = -2.0_dp*xj*zj*uglyj/r3
       dwjpdy = -2.0_dp*yj*zj*uglyj/r3
       dwjpdz = 2.0_dp*(1.0_dp/rij - zj2/r3)*uglyj

       dwidux = 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))/r3
       dwiduy = 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))/r3
       dwiduz = - 8.0_dp*xi*yi*zi/r3

       dwjdux = 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))/r3
       dwjduy = 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))/r3
       dwjduz = - 8.0_dp*xj*yj*zj/r3

       dwipdux =  2.0_dp*yi*uglyi/rij
       dwipduy = -2.0_dp*xi*uglyi/rij
       dwipduz =  0.0_dp

       dwjpdux =  2.0_dp*yj*uglyj/rij
       dwjpduy = -2.0_dp*xj*uglyj/rij
       dwjpduz =  0.0_dp

       ! do the torques first since they are easy:
       ! remember that these are still in the body fixed axes

       txi = 0.5_dp*(v0*s*dwidux + v0p*sp*dwipdux)*sw
       tyi = 0.5_dp*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
       tzi = 0.5_dp*(v0*s*dwiduz + v0p*sp*dwipduz)*sw

       txj = 0.5_dp*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
       tyj = 0.5_dp*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
       tzj = 0.5_dp*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw

       ! go back to lab frame using transpose of rotation matrix:

       t1(1) = t1(1) + a1(1)*txi + a1(4)*tyi + a1(7)*tzi
       t1(2) = t1(2) + a1(2)*txi + a1(5)*tyi + a1(8)*tzi
       t1(3) = t1(3) + a1(3)*txi + a1(6)*tyi + a1(9)*tzi

       t2(1) = t2(1) + a2(1)*txj + a2(4)*tyj + a2(7)*tzj
       t2(2) = t2(2) + a2(2)*txj + a2(5)*tyj + a2(8)*tzj
       t2(3) = t2(3) + a2(3)*txj + a2(6)*tyj + a2(9)*tzj

       ! Now, on to the forces:

       ! first rotate the i terms back into the lab frame:

       radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw
       radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw
       radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw

       radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw
       radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw
       radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw

       fxii = a1(1)*(radcomxi) + a1(4)*(radcomyi) + a1(7)*(radcomzi)
       fyii = a1(2)*(radcomxi) + a1(5)*(radcomyi) + a1(8)*(radcomzi)
       fzii = a1(3)*(radcomxi) + a1(6)*(radcomyi) + a1(9)*(radcomzi)

       fxjj = a2(1)*(radcomxj) + a2(4)*(radcomyj) + a2(7)*(radcomzj)
       fyjj = a2(2)*(radcomxj) + a2(5)*(radcomyj) + a2(8)*(radcomzj)
       fzjj = a2(3)*(radcomxj) + a2(6)*(radcomyj) + a2(9)*(radcomzj)

       fxij = -fxii
       fyij = -fyii
       fzij = -fzii

       fxji = -fxjj
       fyji = -fyjj
       fzji = -fzjj

       ! now assemble these with the radial-only terms:

       fxradial = 0.5_dp*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
       fyradial = 0.5_dp*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
       fzradial = 0.5_dp*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)

       f1(1) = f1(1) + fxradial
       f1(2) = f1(2) + fyradial
       f1(3) = f1(3) + fzradial

    endif
  end subroutine do_sticky_pair

  !! calculates the switching functions and their derivatives for a given
  subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr)

    real (kind=dp), intent(in) :: r, rl, ru, rlp, rup
    real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr

    ! distances must be in angstroms
    s = 0.0_dp
    dsdr = 0.0_dp
    sp = 0.0_dp
    dspdr = 0.0_dp
    
    if (r.lt.ru) then
       if (r.lt.rl) then
          s = 1.0_dp
          dsdr = 0.0_dp
       else
          s = ((ru + 2.0_dp*r - 3.0_dp*rl) * (ru-r)**2) / &
               ((ru - rl)**3)
          dsdr = 6.0_dp*(r-ru)*(r-rl)/((ru - rl)**3)
       endif
    endif

    if (r.lt.rup) then
       if (r.lt.rlp) then
          sp = 1.0_dp       
          dspdr = 0.0_dp
       else
          sp = ((rup + 2.0_dp*r - 3.0_dp*rlp) * (rup-r)**2) / &
               ((rup - rlp)**3)
          dspdr = 6.0_dp*(r-rup)*(r-rlp)/((rup - rlp)**3)       
       endif
    endif

    return
  end subroutine calc_sw_fnc

  subroutine destroyStickyTypes()   
    if(allocated(StickyMap)) deallocate(StickyMap)
  end subroutine destroyStickyTypes
  
  subroutine do_sticky_power_pair(me1, me2, d, rij, r2, sw, vpair, &
       pot, A1, A2, f1, t1, t2)
    
    !! i and j are pointers to the two SSD atoms
    
    real (kind=dp), intent(inout) :: rij, r2
    real (kind=dp), dimension(3), intent(in) :: d
    real (kind=dp) :: pot, vpair, sw
    real (kind=dp), dimension(9) :: A1, A2
    real (kind=dp), dimension(3) :: f1
    real (kind=dp), dimension(3) :: t1, t2


    real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
    real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat
    real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr
    real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale
    real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz
    real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz
    real (kind=dp) :: drdx, drdy, drdz
    real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj
    real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
    real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji       
    real (kind=dp) :: fxradial, fyradial, fzradial
    real (kind=dp) :: rijtest, rjitest
    real (kind=dp) :: radcomxi, radcomyi, radcomzi
    real (kind=dp) :: radcomxj, radcomyj, radcomzj
    integer :: id1, id2
    integer :: me1, me2
    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
    real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5
    real (kind=dp) :: frac1, frac2
          
    if (.not.allocated(StickyMap)) then
       call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!")
       return
    end if
 
    if (me1.eq.me2) then
       w0  = StickyMap(me1)%w0 
       v0  = StickyMap(me1)%v0 
       v0p = StickyMap(me1)%v0p
       rl  = StickyMap(me1)%rl 
       ru  = StickyMap(me1)%ru 
       rlp = StickyMap(me1)%rlp
       rup = StickyMap(me1)%rup
       rbig = StickyMap(me1)%rbig
    else
       ! This is silly, but if you want 2 sticky types in your 
       ! simulation, we'll let you do it with the Lorentz-
       ! Berthelot mixing rules.
       ! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW)
       rl   = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl )
       ru   = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru )
       rlp  = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp )
       rup  = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup )
       rbig = max(ru, rup)
       w0  = sqrt( StickyMap(me1)%w0   * StickyMap(me2)%w0  )
       v0  = sqrt( StickyMap(me1)%v0   * StickyMap(me2)%v0  )
       v0p = sqrt( StickyMap(me1)%v0p  * StickyMap(me2)%v0p )
    endif

    if ( rij .LE. rbig ) then

       rI = 1.0_dp/rij
       rI2 = rI*rI
       rI3 = rI2*rI
       rI4 = rI2*rI2
       rI5 = rI3*rI2
       rI6 = rI3*rI3
       rI7 = rI4*rI3
              
       drdx = d(1) * rI
       drdy = d(2) * rI
       drdz = d(3) * rI

       ! rotate the inter-particle separation into the two different 
       ! body-fixed coordinate systems:

       xi = A1(1)*d(1) + A1(2)*d(2) + A1(3)*d(3)
       yi = A1(4)*d(1) + A1(5)*d(2) + A1(6)*d(3)
       zi = A1(7)*d(1) + A1(8)*d(2) + A1(9)*d(3)

       ! negative sign because this is the vector from j to i:

       xj = -(A2(1)*d(1) + A2(2)*d(2) + A2(3)*d(3))
       yj = -(A2(4)*d(1) + A2(5)*d(2) + A2(6)*d(3))
       zj = -(A2(7)*d(1) + A2(8)*d(2) + A2(9)*d(3))

       xi2 = xi*xi
       yi2 = yi*yi
       zi2 = zi*zi
       zi3 = zi2*zi
       zi4 = zi2*zi2
       zi5 = zi3*zi2
       xihat = xi*rI
       yihat = yi*rI
       zihat = zi*rI
       
       xj2 = xj*xj
       yj2 = yj*yj
       zj2 = zj*zj
       zj3 = zj2*zj
       zj4 = zj2*zj2
       zj5 = zj3*zj2
       xjhat = xj*rI
       yjhat = yj*rI
       zjhat = zj*rI
       
       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
           
       frac1 = 0.25_dp
       frac2 = 0.75_dp
       
       wi = 2.0_dp*(xi2-yi2)*zi*rI3
       wj = 2.0_dp*(xj2-yj2)*zj*rI3
       
       wi2 = wi*wi
       wj2 = wj*wj

       w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p

       vpair = vpair + 0.5_dp*(v0*s*w)
       
       pot = pot + 0.5_dp*(v0*s*w)*sw

       dwidx = ( 4.0_dp*xi*zi*rI3 - 6.0_dp*xi*zi*(xi2-yi2)*rI5 )
       dwidy = ( -4.0_dp*yi*zi*rI3 - 6.0_dp*yi*zi*(xi2-yi2)*rI5 )
       dwidz = ( 2.0_dp*(xi2-yi2)*rI3 - 6.0_dp*zi2*(xi2-yi2)*rI5 )
       
       dwidx = frac1*3.0_dp*wi2*dwidx + frac2*dwidx
       dwidy = frac1*3.0_dp*wi2*dwidy + frac2*dwidy
       dwidz = frac1*3.0_dp*wi2*dwidz + frac2*dwidz

       dwjdx = ( 4.0_dp*xj*zj*rI3  - 6.0_dp*xj*zj*(xj2-yj2)*rI5 )
       dwjdy = ( -4.0_dp*yj*zj*rI3  - 6.0_dp*yj*zj*(xj2-yj2)*rI5 )
       dwjdz = ( 2.0_dp*(xj2-yj2)*rI3  - 6.0_dp*zj2*(xj2-yj2)*rI5 )

       dwjdx = frac1*3.0_dp*wj2*dwjdx + frac2*dwjdx
       dwjdy = frac1*3.0_dp*wj2*dwjdy + frac2*dwjdy
       dwjdz = frac1*3.0_dp*wj2*dwjdz + frac2*dwjdz
       
       dwidux = ( 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))*rI3 )
       dwiduy = ( 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))*rI3 )
       dwiduz = ( -8.0_dp*xi*yi*zi*rI3 )

       dwidux = frac1*3.0_dp*wi2*dwidux + frac2*dwidux
       dwiduy = frac1*3.0_dp*wi2*dwiduy + frac2*dwiduy
       dwiduz = frac1*3.0_dp*wi2*dwiduz + frac2*dwiduz

       dwjdux = ( 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))*rI3 )
       dwjduy = ( 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))*rI3 )
       dwjduz = ( -8.0_dp*xj*yj*zj*rI3 )

       dwjdux = frac1*3.0_dp*wj2*dwjdux + frac2*dwjdux
       dwjduy = frac1*3.0_dp*wj2*dwjduy + frac2*dwjduy
       dwjduz = frac1*3.0_dp*wj2*dwjduz + frac2*dwjduz

       ! do the torques first since they are easy:
       ! remember that these are still in the body fixed axes

       txi = 0.5_dp*(v0*s*dwidux)*sw
       tyi = 0.5_dp*(v0*s*dwiduy)*sw
       tzi = 0.5_dp*(v0*s*dwiduz)*sw

       txj = 0.5_dp*(v0*s*dwjdux)*sw
       tyj = 0.5_dp*(v0*s*dwjduy)*sw
       tzj = 0.5_dp*(v0*s*dwjduz)*sw
 
       ! go back to lab frame using transpose of rotation matrix:

       t1(1) = t1(1) + a1(1)*txi + a1(4)*tyi + a1(7)*tzi
       t1(2) = t1(2) + a1(2)*txi + a1(5)*tyi + a1(8)*tzi
       t1(3) = t1(3) + a1(3)*txi + a1(6)*tyi + a1(9)*tzi

       t2(1) = t2(1) + a2(1)*txj + a2(4)*tyj + a2(7)*tzj
       t2(2) = t2(2) + a2(2)*txj + a2(5)*tyj + a2(8)*tzj
       t2(3) = t2(3) + a2(3)*txj + a2(6)*tyj + a2(9)*tzj

       ! Now, on to the forces:

       ! first rotate the i terms back into the lab frame:

       radcomxi = (v0*s*dwidx)*sw
       radcomyi = (v0*s*dwidy)*sw
       radcomzi = (v0*s*dwidz)*sw

       radcomxj = (v0*s*dwjdx)*sw
       radcomyj = (v0*s*dwjdy)*sw
       radcomzj = (v0*s*dwjdz)*sw

       fxii = a1(1)*(radcomxi) + a1(4)*(radcomyi) + a1(7)*(radcomzi)
       fyii = a1(2)*(radcomxi) + a1(5)*(radcomyi) + a1(8)*(radcomzi)
       fzii = a1(3)*(radcomxi) + a1(6)*(radcomyi) + a1(9)*(radcomzi)

       fxjj = a2(1)*(radcomxj) + a2(4)*(radcomyj) + a2(7)*(radcomzj)
       fyjj = a2(2)*(radcomxj) + a2(5)*(radcomyj) + a2(8)*(radcomzj)
       fzjj = a2(3)*(radcomxj) + a2(6)*(radcomyj) + a2(9)*(radcomzj)

       fxij = -fxii
       fyij = -fyii
       fzij = -fzii

       fxji = -fxjj
       fyji = -fyjj
       fzji = -fzjj

       ! now assemble these with the radial-only terms:

       fxradial = 0.5_dp*(v0*dsdr*w*drdx + fxii + fxji)
       fyradial = 0.5_dp*(v0*dsdr*w*drdy + fyii + fyji)
       fzradial = 0.5_dp*(v0*dsdr*w*drdz + fzii + fzji)

       f1(1) = f1(1) + fxradial
       f1(2) = f1(2) + fyradial
       f1(3) = f1(3) + fzradial

    endif
  end subroutine do_sticky_power_pair

end module sticky
Revision:	1467
Committed:	Sat Jul 17 15:33:03 2010 UTC (15 years ago) by gezelter
File size:	23419 byte(s)
Log Message:	well, it compiles, but still segfaults