UseTheForce/DarkSide/electrostatic.F90

!!
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!! non-exclusive, royalty free, license to use, modify and
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!! This software is provided "AS IS," without a warranty of any
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!! fitness for a particular purpose or non-infringement, are hereby
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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).
!!

module electrostatic_module

  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"
#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"


  !! these prefactors convert the multipole interactions into kcal / mol
  !! all were computed assuming distances are measured in angstroms
  !! Charge-Charge, assuming charges are measured in electrons
  real(kind=dp), parameter :: pre11 = 332.0637778_dp
  !! Charge-Dipole, assuming charges are measured in electrons, and
  !! dipoles are measured in debyes
  real(kind=dp), parameter :: pre12 = 69.13373_dp
  !! Dipole-Dipole, assuming dipoles are measured in debyes
  real(kind=dp), parameter :: pre22 = 14.39325_dp
  !! Charge-Quadrupole, assuming charges are measured in electrons, and
  !! quadrupoles are measured in 10^-26 esu cm^2
  !! This unit is also known affectionately as an esu centi-barn.
  real(kind=dp), parameter :: pre14 = 69.13373_dp

  real(kind=dp), parameter :: zero = 0.0_dp
  
  !! conversions for the simulation box dipole moment
  real(kind=dp), parameter :: chargeToC = 1.60217733e-19_dp
  real(kind=dp), parameter :: angstromToM = 1.0e-10_dp
  real(kind=dp), parameter :: debyeToCm = 3.33564095198e-30_dp

  !! number of points for electrostatic splines 
  integer, parameter :: np = 100

  !! variables to handle different summation methods for long-range 
  !! electrostatics:
  integer, save :: summationMethod = NONE
  integer, save :: screeningMethod = UNDAMPED
  logical, save :: summationMethodChecked = .false.
  real(kind=DP), save :: defaultCutoff = 0.0_DP
  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
  logical, save :: haveDefaultCutoff = .false.
  real(kind=DP), save :: dampingAlpha = 0.0_DP
  real(kind=DP), save :: alpha2 = 0.0_DP 
  real(kind=DP), save :: alpha4 = 0.0_DP 
  real(kind=DP), save :: alpha6 = 0.0_DP 
  real(kind=DP), save :: alpha8 = 0.0_DP 
  logical, save :: haveDampingAlpha = .false.
  real(kind=DP), save :: dielectric = 1.0_DP
  logical, save :: haveDielectric = .false.
  real(kind=DP), save :: constEXP = 0.0_DP
  real(kind=dp), save :: rcuti = 0.0_DP
  real(kind=dp), save :: rcuti2 = 0.0_DP
  real(kind=dp), save :: rcuti3 = 0.0_DP
  real(kind=dp), save :: rcuti4 = 0.0_DP
  real(kind=dp), save :: alphaPi = 0.0_DP
  real(kind=dp), save :: invRootPi = 0.0_DP
  real(kind=dp), save :: rrf = 1.0_DP
  real(kind=dp), save :: rt = 1.0_DP
  real(kind=dp), save :: rrfsq = 1.0_DP
  real(kind=dp), save :: preRF = 0.0_DP
  real(kind=dp), save :: preRF2 = 0.0_DP
  real(kind=dp), save :: erfcVal = 1.0_DP
  real(kind=dp), save :: derfcVal = 0.0_DP
  type(cubicSpline), save :: erfcSpline
  logical, save :: haveElectroSpline = .false.
  real(kind=dp), save :: c1 = 1.0_DP
  real(kind=dp), save :: c2 = 1.0_DP
  real(kind=dp), save :: c3 = 0.0_DP
  real(kind=dp), save :: c4 = 0.0_DP
  real(kind=dp), save :: c5 = 0.0_DP
  real(kind=dp), save :: c6 = 0.0_DP
  real(kind=dp), save :: c1c = 1.0_DP
  real(kind=dp), save :: c2c = 1.0_DP
  real(kind=dp), save :: c3c = 0.0_DP
  real(kind=dp), save :: c4c = 0.0_DP
  real(kind=dp), save :: c5c = 0.0_DP
  real(kind=dp), save :: c6c = 0.0_DP
  real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP

#if defined(__IFC) || defined(__PGI)
! error function for ifc version > 7.
  real(kind=dp), external :: erfc
#endif
  
  public :: setElectrostaticSummationMethod
  public :: setScreeningMethod
  public :: setElectrostaticCutoffRadius
  public :: setDampingAlpha
  public :: setReactionFieldDielectric
  public :: buildElectroSpline
  public :: newElectrostaticType
  public :: setCharge
  public :: setDipoleMoment
  public :: setSplitDipoleDistance
  public :: setQuadrupoleMoments
  public :: doElectrostaticPair
  public :: getCharge
  public :: getDipoleMoment
  public :: destroyElectrostaticTypes
  public :: self_self
  public :: rf_self_excludes
  public :: accumulate_box_dipole

  type :: Electrostatic
     integer :: c_ident
     logical :: is_Charge = .false.
     logical :: is_Dipole = .false.
     logical :: is_SplitDipole = .false.
     logical :: is_Quadrupole = .false.
     logical :: is_Tap = .false.
     real(kind=DP) :: charge = 0.0_DP
     real(kind=DP) :: dipole_moment = 0.0_DP
     real(kind=DP) :: split_dipole_distance = 0.0_DP
     real(kind=DP), dimension(3) :: quadrupole_moments = 0.0_DP
  end type Electrostatic

  type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap

  logical, save :: hasElectrostaticMap

contains

  subroutine setElectrostaticSummationMethod(the_ESM)
    integer, intent(in) :: the_ESM    

    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
       call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
    endif

    summationMethod = the_ESM

  end subroutine setElectrostaticSummationMethod

  subroutine setScreeningMethod(the_SM)
    integer, intent(in) :: the_SM    
    screeningMethod = the_SM
  end subroutine setScreeningMethod

  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw) 
    real(kind=dp), intent(in) :: thisRcut
    real(kind=dp), intent(in) :: thisRsw
    defaultCutoff = thisRcut
    defaultCutoff2 = defaultCutoff*defaultCutoff
    rrf = defaultCutoff
    rt = thisRsw
    haveDefaultCutoff = .true.
  end subroutine setElectrostaticCutoffRadius

  subroutine setDampingAlpha(thisAlpha)
    real(kind=dp), intent(in) :: thisAlpha
    dampingAlpha = thisAlpha
    alpha2 = dampingAlpha*dampingAlpha
    alpha4 = alpha2*alpha2
    alpha6 = alpha4*alpha2
    alpha8 = alpha4*alpha4
    haveDampingAlpha = .true.
  end subroutine setDampingAlpha
  
  subroutine setReactionFieldDielectric(thisDielectric)
    real(kind=dp), intent(in) :: thisDielectric
    dielectric = thisDielectric
    haveDielectric = .true.
  end subroutine setReactionFieldDielectric

  subroutine buildElectroSpline()
    real( kind = dp ), dimension(np) :: xvals, yvals
    real( kind = dp ) :: dx, rmin, rval
    integer :: i

    rmin = 0.0_dp

    dx = (defaultCutoff-rmin) / dble(np-1)
    
    do i = 1, np
       rval = rmin + dble(i-1)*dx
       xvals(i) = rval
       yvals(i) = erfc(dampingAlpha*rval)
    enddo

    call newSpline(erfcSpline, xvals, yvals, .true.)

    haveElectroSpline = .true.
  end subroutine buildElectroSpline

  subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
       is_SplitDipole, is_Quadrupole, is_Tap, status)

    integer, intent(in) :: c_ident
    logical, intent(in) :: is_Charge
    logical, intent(in) :: is_Dipole
    logical, intent(in) :: is_SplitDipole
    logical, intent(in) :: is_Quadrupole
    logical, intent(in) :: is_Tap
    integer, intent(out) :: status
    integer :: nAtypes, myATID, i, j

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

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

    if (.not.allocated(ElectrostaticMap)) then

       nAtypes = getSize(atypes)

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

       allocate(ElectrostaticMap(nAtypes))

    end if

    if (myATID .gt. size(ElectrostaticMap)) then
       status = -1
       return
    endif

    ! set the values for ElectrostaticMap for this atom type:

    ElectrostaticMap(myATID)%c_ident = c_ident
    ElectrostaticMap(myATID)%is_Charge = is_Charge
    ElectrostaticMap(myATID)%is_Dipole = is_Dipole
    ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
    ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
    ElectrostaticMap(myATID)%is_Tap = is_Tap

    hasElectrostaticMap = .true.

  end subroutine newElectrostaticType

  subroutine setCharge(c_ident, charge, status)
    integer, intent(in) :: c_ident
    real(kind=dp), intent(in) :: charge
    integer, intent(out) :: status
    integer :: myATID

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

    if (.not.hasElectrostaticMap) then
       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
       status = -1
       return
    end if

    if (myATID .gt. size(ElectrostaticMap)) then
       call handleError("electrostatic", "ElectrostaticMap was found to be too small during setCharge!")
       status = -1
       return
    endif

    if (.not.ElectrostaticMap(myATID)%is_Charge) then
       call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
       status = -1
       return
    endif

    ElectrostaticMap(myATID)%charge = charge
  end subroutine setCharge

  subroutine setDipoleMoment(c_ident, dipole_moment, status)
    integer, intent(in) :: c_ident
    real(kind=dp), intent(in) :: dipole_moment
    integer, intent(out) :: status
    integer :: myATID

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

    if (.not.hasElectrostaticMap) then
       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
       status = -1
       return
    end if

    if (myATID .gt. size(ElectrostaticMap)) then
       call handleError("electrostatic", "ElectrostaticMap was found to be too small during setDipoleMoment!")
       status = -1
       return
    endif

    if (.not.ElectrostaticMap(myATID)%is_Dipole) then
       call handleError("electrostatic", "Attempt to setDipoleMoment of an atom type that is not a dipole!")
       status = -1
       return
    endif

    ElectrostaticMap(myATID)%dipole_moment = dipole_moment
  end subroutine setDipoleMoment

  subroutine setSplitDipoleDistance(c_ident, split_dipole_distance, status)
    integer, intent(in) :: c_ident
    real(kind=dp), intent(in) :: split_dipole_distance
    integer, intent(out) :: status
    integer :: myATID

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

    if (.not.hasElectrostaticMap) then
       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
       status = -1
       return
    end if

    if (myATID .gt. size(ElectrostaticMap)) then
       call handleError("electrostatic", "ElectrostaticMap was found to be too small during setSplitDipoleDistance!")
       status = -1
       return
    endif

    if (.not.ElectrostaticMap(myATID)%is_SplitDipole) then
       call handleError("electrostatic", "Attempt to setSplitDipoleDistance of an atom type that is not a splitDipole!")
       status = -1
       return
    endif

    ElectrostaticMap(myATID)%split_dipole_distance = split_dipole_distance
  end subroutine setSplitDipoleDistance

  subroutine setQuadrupoleMoments(c_ident, quadrupole_moments, status)
    integer, intent(in) :: c_ident
    real(kind=dp), intent(in), dimension(3) :: quadrupole_moments
    integer, intent(out) :: status
    integer :: myATID, i, j

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

    if (.not.hasElectrostaticMap) then
       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
       status = -1
       return
    end if

    if (myATID .gt. size(ElectrostaticMap)) then
       call handleError("electrostatic", "ElectrostaticMap was found to be too small during setQuadrupoleMoments!")
       status = -1
       return
    endif

    if (.not.ElectrostaticMap(myATID)%is_Quadrupole) then
       call handleError("electrostatic", "Attempt to setQuadrupoleMoments of an atom type that is not a quadrupole!")
       status = -1
       return
    endif

    do i = 1, 3
       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
            quadrupole_moments(i)
    enddo

  end subroutine setQuadrupoleMoments


  function getCharge(atid) result (c)
    integer, intent(in) :: atid
    integer :: localError
    real(kind=dp) :: c

    if (.not.hasElectrostaticMap) then
       call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
       return
    end if

    if (.not.ElectrostaticMap(atid)%is_Charge) then
       c = 0.0_dp
       return
    endif

    c = ElectrostaticMap(atid)%charge
  end function getCharge

  function getDipoleMoment(atid) result (dm)
    integer, intent(in) :: atid
    integer :: localError
    real(kind=dp) :: dm

    if (.not.hasElectrostaticMap) then
       call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
       return
    end if

    if (.not.ElectrostaticMap(atid)%is_Dipole) then
       call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
       return
    endif

    dm = ElectrostaticMap(atid)%dipole_moment
  end function getDipoleMoment

  subroutine checkSummationMethod()

    if (.not.haveDefaultCutoff) then
       call handleError("checkSummationMethod", "no Default Cutoff set!")
    endif

    rcuti = 1.0_dp / defaultCutoff
    rcuti2 = rcuti*rcuti
    rcuti3 = rcuti2*rcuti
    rcuti4 = rcuti2*rcuti2

    if (screeningMethod .eq. DAMPED) then
       if (.not.haveDampingAlpha) then
          call handleError("checkSummationMethod", "no Damping Alpha set!")
       endif
       
       if (.not.haveDefaultCutoff) then
          call handleError("checkSummationMethod", "no Default Cutoff set!")
       endif

       constEXP = exp(-alpha2*defaultCutoff2)
       invRootPi = 0.56418958354775628695_dp
       alphaPi = 2.0_dp*dampingAlpha*invRootPi

       c1c = erfc(dampingAlpha*defaultCutoff) * rcuti
       c2c = alphaPi*constEXP*rcuti + c1c*rcuti
       c3c = 2.0_dp*alphaPi*alpha2 + 3.0_dp*c2c*rcuti
       c4c = 4.0_dp*alphaPi*alpha4 + 5.0_dp*c3c*rcuti2
       c5c = 8.0_dp*alphaPi*alpha6 + 7.0_dp*c4c*rcuti2
       c6c = 16.0_dp*alphaPi*alpha8 + 9.0_dp*c5c*rcuti2
    else
       c1c = rcuti
       c2c = c1c*rcuti
       c3c = 3.0_dp*c2c*rcuti
       c4c = 5.0_dp*c3c*rcuti2
       c5c = 7.0_dp*c4c*rcuti2
       c6c = 9.0_dp*c5c*rcuti2
    endif

    if (summationMethod .eq. REACTION_FIELD) then
       if (haveDielectric) then
          defaultCutoff2 = defaultCutoff*defaultCutoff
          preRF = (dielectric-1.0_dp) / &
               ((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff)
          preRF2 = 2.0_dp*preRF
       else 
          call handleError("checkSummationMethod", "Dielectric not set")
       endif
       
    endif

    if (.not.haveElectroSpline) then
       call buildElectroSpline()
    end if

    summationMethodChecked = .true.
  end subroutine checkSummationMethod


  subroutine doElectrostaticPair(me1, me2, d, rij, r2, rcut, sw, &
       electroMult, vpair, fpair, pot, eF1, eF2, f1, t1, t2)

    integer, intent(in) :: me1, me2
    integer :: localError

    real(kind=dp), intent(in) :: rij, r2, sw, rcut, electroMult
    real(kind=dp), intent(in), dimension(3) :: d
    real(kind=dp), intent(inout) :: vpair
    real(kind=dp), intent(inout), dimension(3) :: fpair    

    real( kind = dp ) :: pot
    real( kind = dp ), dimension(9) :: eF1, eF2  ! eFrame = electroFrame
    real( kind = dp ), dimension(3) :: f1
    real( kind = dp ), dimension(3,nLocal) :: felec
    real( kind = dp ), dimension(3) :: t1, t2

    real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
    real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
    real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j

    logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
    logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
    logical :: i_is_Tap, j_is_Tap
    integer :: id1, id2
    real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
    real (kind=dp) :: qxx_i, qyy_i, qzz_i
    real (kind=dp) :: qxx_j, qyy_j, qzz_j
    real (kind=dp) :: cx_i, cy_i, cz_i
    real (kind=dp) :: cx_j, cy_j, cz_j
    real (kind=dp) :: cx2, cy2, cz2
    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
    real (kind=dp) :: riji, ri, ri2, ri3, ri4
    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2 
    real (kind=dp) :: xhat, yhat, zhat
    real (kind=dp) :: dudx, dudy, dudz
    real (kind=dp) :: scale, sc2, bigR
    real (kind=dp) :: varEXP
    real (kind=dp) :: pot_term
    real (kind=dp) :: preVal, rfVal
    real (kind=dp) :: c2ri, c3ri, c4rij
    real (kind=dp) :: cti3, ctj3, ctidotj
    real (kind=dp) :: preSw, preSwSc
    real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2
    real (kind=dp) :: xhatc4, yhatc4, zhatc4

    if (.not.summationMethodChecked) then
       call checkSummationMethod()
    endif

    !! some variables we'll need independent of electrostatic type:

    riji = 1.0_dp / rij
   
    xhat = d(1) * riji
    yhat = d(2) * riji
    zhat = d(3) * riji

    !! logicals
    i_is_Charge = ElectrostaticMap(me1)%is_Charge
    i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
    i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
    i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
    i_is_Tap = ElectrostaticMap(me1)%is_Tap

    j_is_Charge = ElectrostaticMap(me2)%is_Charge
    j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
    j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
    j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
    j_is_Tap = ElectrostaticMap(me2)%is_Tap

    if (i_is_Charge) then
       q_i = ElectrostaticMap(me1)%charge      
    endif

    if (i_is_Dipole) then
       mu_i = ElectrostaticMap(me1)%dipole_moment

       uz_i(1) = eF1(3)
       uz_i(2) = eF1(6)
       uz_i(3) = eF1(9)

       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat

       if (i_is_SplitDipole) then
          d_i = ElectrostaticMap(me1)%split_dipole_distance
       endif
       duduz_i = zero
    endif

    if (i_is_Quadrupole) then
       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)

       ux_i(1) = eF1(1)
       ux_i(2) = eF1(4)
       ux_i(3) = eF1(7)
       uy_i(1) = eF1(2)
       uy_i(2) = eF1(5)
       uy_i(3) = eF1(8)
       uz_i(1) = eF1(3)
       uz_i(2) = eF1(6)
       uz_i(3) = eF1(9)

       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
       dudux_i = zero
       duduy_i = zero
       duduz_i = zero
    endif

    if (j_is_Charge) then
       q_j = ElectrostaticMap(me2)%charge      
    endif

    if (j_is_Dipole) then
       mu_j = ElectrostaticMap(me2)%dipole_moment

       uz_j(1) = eF2(3)
       uz_j(2) = eF2(6)
       uz_j(3) = eF2(9)

       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat

       if (j_is_SplitDipole) then
          d_j = ElectrostaticMap(me2)%split_dipole_distance
       endif
       duduz_j = zero
    endif

    if (j_is_Quadrupole) then
       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)

       ux_j(1) = eF2(1)
       ux_j(2) = eF2(4)
       ux_j(3) = eF2(7)
       uy_j(1) = eF2(2)
       uy_j(2) = eF2(5)
       uy_j(3) = eF2(8)
       uz_j(1) = eF2(3)
       uz_j(2) = eF2(6)
       uz_j(3) = eF2(9)

       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
       cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
       cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
       dudux_j = zero
       duduy_j = zero
       duduz_j = zero
    endif
   
    epot = zero
    dudx = zero
    dudy = zero
    dudz = zero  

    if (i_is_Charge) then

       if (j_is_Charge) then
          if (screeningMethod .eq. DAMPED) then
             ! assemble the damping variables
             call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
             c1 = erfcVal*riji
             c2 = (-derfcVal + c1)*riji
          else
             c1 = riji
             c2 = c1*riji
          endif

          preVal = electroMult * pre11 * q_i * q_j

          if (summationMethod .eq. SHIFTED_POTENTIAL) then
             vterm = preVal * (c1 - c1c)
             
             dudr  = -sw * preVal * c2
  
          elseif (summationMethod .eq. SHIFTED_FORCE) then
             vterm = preVal * ( c1 - c1c + c2c*(rij - defaultCutoff) )
             
             dudr  = sw * preVal * (c2c - c2)
  
          elseif (summationMethod .eq. REACTION_FIELD) then
             rfVal = electroMult * preRF*rij*rij
             vterm = preVal * ( riji + rfVal )
             
             dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
  
          else
             vterm = preVal * riji*erfcVal
             
             dudr  = - sw * preVal * c2
  
          endif

          vpair = vpair + vterm
          epot = epot + sw*vterm

          dudx = dudx + dudr * xhat
          dudy = dudy + dudr * yhat
          dudz = dudz + dudr * zhat

       endif

       if (j_is_Dipole) then
          ! pref is used by all the possible methods
          pref = electroMult * pre12 * q_i * mu_j
          preSw = sw*pref

          if (summationMethod .eq. REACTION_FIELD) then
             ri2 = riji * riji
             ri3 = ri2 * riji
    
             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
             vpair = vpair + vterm
             epot = epot + sw*vterm
             
             dudx = dudx - preSw*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - &
                  preRF2*uz_j(1) )
             dudy = dudy - preSw*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - &
                  preRF2*uz_j(2) )
             dudz = dudz - preSw*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - &
                  preRF2*uz_j(3) )         
             duduz_j(1) = duduz_j(1) - preSw * xhat * ( ri2 - preRF2*rij )
             duduz_j(2) = duduz_j(2) - preSw * yhat * ( ri2 - preRF2*rij )
             duduz_j(3) = duduz_j(3) - preSw * zhat * ( ri2 - preRF2*rij )

          else
             ! determine the inverse r used if we have split dipoles
             if (j_is_SplitDipole) then
                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
                ri = 1.0_dp / BigR
                scale = rij * ri
             else
                ri = riji
                scale = 1.0_dp
             endif

             sc2 = scale * scale

             if (screeningMethod .eq. DAMPED) then
                ! assemble the damping variables
                call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
                c1 = erfcVal*ri
                c2 = (-derfcVal + c1)*ri
                c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
             else
                c1 = ri
                c2 = c1*ri
                c3 = 3.0_dp*c2*ri
             endif
             
             c2ri = c2*ri

             ! calculate the potential
             pot_term =  scale * c2
             vterm = -pref * ct_j * pot_term
             vpair = vpair + vterm
             epot = epot + sw*vterm
             
             ! calculate derivatives for forces and torques
             dudx = dudx - preSw*( uz_j(1)*c2ri - ct_j*xhat*sc2*c3 )
             dudy = dudy - preSw*( uz_j(2)*c2ri - ct_j*yhat*sc2*c3 )
             dudz = dudz - preSw*( uz_j(3)*c2ri - ct_j*zhat*sc2*c3 )
                          
             duduz_j(1) = duduz_j(1) - preSw * pot_term * xhat
             duduz_j(2) = duduz_j(2) - preSw * pot_term * yhat
             duduz_j(3) = duduz_j(3) - preSw * pot_term * zhat

          endif
       endif

       if (j_is_Quadrupole) then
          ! first precalculate some necessary variables
          cx2 = cx_j * cx_j
          cy2 = cy_j * cy_j
          cz2 = cz_j * cz_j
          pref =  electroMult * pre14 * q_i * one_third
          
          if (screeningMethod .eq. DAMPED) then
             ! assemble the damping variables
             call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
             c1 = erfcVal*riji
             c2 = (-derfcVal + c1)*riji
             c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
             c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
          else
             c1 = riji
             c2 = c1*riji
             c3 = 3.0_dp*c2*riji
             c4 = 5.0_dp*c3*riji*riji
          endif

          ! precompute variables for convenience
          preSw = sw*pref
          c2ri = c2*riji
          c3ri = c3*riji
          c4rij = c4*rij
          xhatdot2 = 2.0_dp*xhat*c3
          yhatdot2 = 2.0_dp*yhat*c3
          zhatdot2 = 2.0_dp*zhat*c3
          xhatc4 = xhat*c4rij
          yhatc4 = yhat*c4rij
          zhatc4 = zhat*c4rij

          ! calculate the potential
          pot_term = ( qxx_j*(cx2*c3 - c2ri) + qyy_j*(cy2*c3 - c2ri) + &
               qzz_j*(cz2*c3 - c2ri) )
          vterm = pref * pot_term
          vpair = vpair + vterm
          epot = epot + sw*vterm

          ! calculate derivatives for the forces and torques
          dudx = dudx - preSw * ( &
               qxx_j*(cx2*xhatc4 - (2.0_dp*cx_j*ux_j(1) + xhat)*c3ri) + &
               qyy_j*(cy2*xhatc4 - (2.0_dp*cy_j*uy_j(1) + xhat)*c3ri) + &
               qzz_j*(cz2*xhatc4 - (2.0_dp*cz_j*uz_j(1) + xhat)*c3ri) ) 
          dudy = dudy - preSw * ( &
               qxx_j*(cx2*yhatc4 - (2.0_dp*cx_j*ux_j(2) + yhat)*c3ri) + &
               qyy_j*(cy2*yhatc4 - (2.0_dp*cy_j*uy_j(2) + yhat)*c3ri) + &
               qzz_j*(cz2*yhatc4 - (2.0_dp*cz_j*uz_j(2) + yhat)*c3ri) ) 
          dudz = dudz - preSw * ( &
               qxx_j*(cx2*zhatc4 - (2.0_dp*cx_j*ux_j(3) + zhat)*c3ri) + &
               qyy_j*(cy2*zhatc4 - (2.0_dp*cy_j*uy_j(3) + zhat)*c3ri) + &
               qzz_j*(cz2*zhatc4 - (2.0_dp*cz_j*uz_j(3) + zhat)*c3ri) ) 
          
          dudux_j(1) = dudux_j(1) + preSw*(qxx_j*cx_j*xhatdot2)
          dudux_j(2) = dudux_j(2) + preSw*(qxx_j*cx_j*yhatdot2)
          dudux_j(3) = dudux_j(3) + preSw*(qxx_j*cx_j*zhatdot2)
          
          duduy_j(1) = duduy_j(1) + preSw*(qyy_j*cy_j*xhatdot2)
          duduy_j(2) = duduy_j(2) + preSw*(qyy_j*cy_j*yhatdot2)
          duduy_j(3) = duduy_j(3) + preSw*(qyy_j*cy_j*zhatdot2)
          
          duduz_j(1) = duduz_j(1) + preSw*(qzz_j*cz_j*xhatdot2)
          duduz_j(2) = duduz_j(2) + preSw*(qzz_j*cz_j*yhatdot2)
          duduz_j(3) = duduz_j(3) + preSw*(qzz_j*cz_j*zhatdot2)

           
       endif
    endif
    
    if (i_is_Dipole) then 

       if (j_is_Charge) then
          ! variables used by all the methods
          pref = electroMult * pre12 * q_j * mu_i                       
          preSw = sw*pref

          if (summationMethod .eq. REACTION_FIELD) then

             ri2 = riji * riji
             ri3 = ri2 * riji

             vterm = pref * ct_i * ( ri2 - preRF2*rij )
             vpair = vpair + vterm
             epot = epot + sw*vterm
             
             dudx = dudx + preSw * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - &
                  preRF2*uz_i(1) )
             dudy = dudy + preSw * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - &
                  preRF2*uz_i(2) )
             dudz = dudz + preSw * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - &
                  preRF2*uz_i(3) )
             
             duduz_i(1) = duduz_i(1) + preSw * xhat * ( ri2 - preRF2*rij )
             duduz_i(2) = duduz_i(2) + preSw * yhat * ( ri2 - preRF2*rij )
             duduz_i(3) = duduz_i(3) + preSw * zhat * ( ri2 - preRF2*rij )

          else
             ! determine inverse r if we are using split dipoles
             if (i_is_SplitDipole) then
                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
                ri = 1.0_dp / BigR
                scale = rij * ri
             else
                ri = riji
                scale = 1.0_dp
             endif
 
             sc2 = scale * scale
              
             if (screeningMethod .eq. DAMPED) then
                ! assemble the damping variables
                call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
                c1 = erfcVal*ri
                c2 = (-derfcVal + c1)*ri
                c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
             else
                c1 = ri
                c2 = c1*ri
                c3 = 3.0_dp*c2*ri
             endif
            
             c2ri = c2*ri

             ! calculate the potential
             pot_term = c2 * scale
             vterm = pref * ct_i * pot_term
             vpair = vpair + vterm
             epot = epot + sw*vterm

             ! calculate derivatives for the forces and torques
             dudx = dudx + preSw * ( uz_i(1)*c2ri - ct_i*xhat*sc2*c3 )
             dudy = dudy + preSw * ( uz_i(2)*c2ri - ct_i*yhat*sc2*c3 )
             dudz = dudz + preSw * ( uz_i(3)*c2ri - ct_i*zhat*sc2*c3 )

             duduz_i(1) = duduz_i(1) + preSw * pot_term * xhat
             duduz_i(2) = duduz_i(2) + preSw * pot_term * yhat
             duduz_i(3) = duduz_i(3) + preSw * pot_term * zhat
             
          endif
       endif
       
       if (j_is_Dipole) then
          ! variables used by all methods
          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
          pref = electroMult * pre22 * mu_i * mu_j
          preSw = sw*pref

          if (summationMethod .eq. REACTION_FIELD) then
             ri2 = riji * riji
             ri3 = ri2 * riji
             ri4 = ri2 * ri2

             vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - &
                  preRF2*ct_ij )
             vpair = vpair + vterm
             epot = epot + sw*vterm
             
             a1 = 5.0_dp * ct_i * ct_j - ct_ij
             
             dudx = dudx + preSw*3.0_dp*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
             dudy = dudy + preSw*3.0_dp*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
             dudz = dudz + preSw*3.0_dp*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
             
             duduz_i(1) = duduz_i(1) + preSw*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
                  - preRF2*uz_j(1))
             duduz_i(2) = duduz_i(2) + preSw*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
                  - preRF2*uz_j(2))
             duduz_i(3) = duduz_i(3) + preSw*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
                  - preRF2*uz_j(3))
             duduz_j(1) = duduz_j(1) + preSw*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
                  - preRF2*uz_i(1))
             duduz_j(2) = duduz_j(2) + preSw*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
                  - preRF2*uz_i(2))
             duduz_j(3) = duduz_j(3) + preSw*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
                  - preRF2*uz_i(3))

          else
             if (i_is_SplitDipole) then
                if (j_is_SplitDipole) then
                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
                else
                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
                endif
                ri = 1.0_dp / BigR
                scale = rij * ri                
             else
                if (j_is_SplitDipole) then
                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
                   ri = 1.0_dp / BigR
                   scale = rij * ri                             
                else                
                   ri = riji
                   scale = 1.0_dp
                endif
             endif

             if (screeningMethod .eq. DAMPED) then
                ! assemble the damping variables
                call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
                c1 = erfcVal*ri
                c2 = (-derfcVal + c1)*ri
                c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*ri
                c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*ri*ri
             else
                c1 = ri
                c2 = c1*ri
                c3 = 3.0_dp*c2*ri
                c4 = 5.0_dp*c3*ri*ri
             endif

             ! precompute variables for convenience
             sc2 = scale * scale
             cti3 = ct_i*sc2*c3
             ctj3 = ct_j*sc2*c3
             ctidotj = ct_i * ct_j * sc2        
             preSwSc = preSw*scale
             c2ri = c2*ri
             c3ri = c3*ri
             c4rij = c4*rij


             ! calculate the potential 
             pot_term = (ct_ij*c2ri - ctidotj*c3)
             vterm = pref * pot_term
             vpair = vpair + vterm
             epot = epot + sw*vterm

             ! calculate derivatives for the forces and torques
             dudx = dudx + preSwSc * ( ctidotj*xhat*c4rij - &
                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*c3ri )
             dudy = dudy + preSwSc * ( ctidotj*yhat*c4rij - &
                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*c3ri )
             dudz = dudz + preSwSc * ( ctidotj*zhat*c4rij - &
                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*c3ri )

             duduz_i(1) = duduz_i(1) + preSw * ( uz_j(1)*c2ri - ctj3*xhat )
             duduz_i(2) = duduz_i(2) + preSw * ( uz_j(2)*c2ri - ctj3*yhat )
             duduz_i(3) = duduz_i(3) + preSw * ( uz_j(3)*c2ri - ctj3*zhat )
             
             duduz_j(1) = duduz_j(1) + preSw * ( uz_i(1)*c2ri - cti3*xhat )
             duduz_j(2) = duduz_j(2) + preSw * ( uz_i(2)*c2ri - cti3*yhat )
             duduz_j(3) = duduz_j(3) + preSw * ( uz_i(3)*c2ri - cti3*zhat )

          endif
       endif
    endif

    if (i_is_Quadrupole) then
       if (j_is_Charge) then
          ! precompute some necessary variables
          cx2 = cx_i * cx_i
          cy2 = cy_i * cy_i
          cz2 = cz_i * cz_i
          pref = electroMult * pre14 * q_j * one_third

          if (screeningMethod .eq. DAMPED) then
             ! assemble the damping variables
             call lookupUniformSpline1d(erfcSpline, rij, erfcVal, derfcVal)
             c1 = erfcVal*riji
             c2 = (-derfcVal + c1)*riji
             c3 = -2.0_dp*derfcVal*alpha2 + 3.0_dp*c2*riji
             c4 = -4.0_dp*derfcVal*alpha4 + 5.0_dp*c3*riji*riji
          else
             c1 = riji
             c2 = c1*riji
             c3 = 3.0_dp*c2*riji
             c4 = 5.0_dp*c3*riji*riji
          endif
          
          ! precompute some variables for convenience
          preSw = sw*pref
          c2ri = c2*riji
          c3ri = c3*riji
          c4rij = c4*rij
          xhatdot2 = 2.0_dp*xhat*c3
          yhatdot2 = 2.0_dp*yhat*c3
          zhatdot2 = 2.0_dp*zhat*c3
          xhatc4 = xhat*c4rij
          yhatc4 = yhat*c4rij
          zhatc4 = zhat*c4rij

          ! calculate the potential
          pot_term = ( qxx_i * (cx2*c3 - c2ri) + qyy_i * (cy2*c3 - c2ri) + &
               qzz_i * (cz2*c3 - c2ri) )

          vterm = pref * pot_term
          vpair = vpair + vterm
          epot = epot + sw*vterm

          ! calculate the derivatives for the forces and torques
          dudx = dudx - preSw * ( &
               qxx_i*(cx2*xhatc4 - (2.0_dp*cx_i*ux_i(1) + xhat)*c3ri) + &
               qyy_i*(cy2*xhatc4 - (2.0_dp*cy_i*uy_i(1) + xhat)*c3ri) + &
               qzz_i*(cz2*xhatc4 - (2.0_dp*cz_i*uz_i(1) + xhat)*c3ri) ) 
          dudy = dudy - preSw * ( &
               qxx_i*(cx2*yhatc4 - (2.0_dp*cx_i*ux_i(2) + yhat)*c3ri) + &
               qyy_i*(cy2*yhatc4 - (2.0_dp*cy_i*uy_i(2) + yhat)*c3ri) + &
               qzz_i*(cz2*yhatc4 - (2.0_dp*cz_i*uz_i(2) + yhat)*c3ri) ) 
          dudz = dudz - preSw * ( &
               qxx_i*(cx2*zhatc4 - (2.0_dp*cx_i*ux_i(3) + zhat)*c3ri) + &
               qyy_i*(cy2*zhatc4 - (2.0_dp*cy_i*uy_i(3) + zhat)*c3ri) + &
               qzz_i*(cz2*zhatc4 - (2.0_dp*cz_i*uz_i(3) + zhat)*c3ri) ) 
          
          dudux_i(1) = dudux_i(1) + preSw*(qxx_i*cx_i*xhatdot2)
          dudux_i(2) = dudux_i(2) + preSw*(qxx_i*cx_i*yhatdot2)
          dudux_i(3) = dudux_i(3) + preSw*(qxx_i*cx_i*zhatdot2)
          
          duduy_i(1) = duduy_i(1) + preSw*(qyy_i*cy_i*xhatdot2)
          duduy_i(2) = duduy_i(2) + preSw*(qyy_i*cy_i*yhatdot2)
          duduy_i(3) = duduy_i(3) + preSw*(qyy_i*cy_i*zhatdot2)
          
          duduz_i(1) = duduz_i(1) + preSw*(qzz_i*cz_i*xhatdot2)
          duduz_i(2) = duduz_i(2) + preSw*(qzz_i*cz_i*yhatdot2)
          duduz_i(3) = duduz_i(3) + preSw*(qzz_i*cz_i*zhatdot2)
       endif
    endif

    pot = pot + epot

    f1(1) = f1(1) + dudx
    f1(2) = f1(2) + dudy
    f1(3) = f1(3) + dudz

    if (i_is_Dipole .or. i_is_Quadrupole) then
       t1(1) = t1(1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
       t1(2) = t1(2) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
       t1(3) = t1(3) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
    endif
    if (i_is_Quadrupole) then
       t1(1) = t1(1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
       t1(2) = t1(2) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
       t1(3) = t1(3) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)

       t1(1) = t1(1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
       t1(2) = t1(2) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
       t1(3) = t1(3) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
    endif

    if (j_is_Dipole .or. j_is_Quadrupole) then
       t2(1) = t2(1) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
       t2(2) = t2(2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
       t2(3) = t2(3) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
    endif
    if (j_is_Quadrupole) then
       t2(1) = t2(1) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
       t2(2) = t2(2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
       t2(3) = t2(3) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)

       t2(1) = t2(1) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
       t2(2) = t2(2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
       t2(3) = t2(3) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
    endif

    return
  end subroutine doElectrostaticPair

  subroutine destroyElectrostaticTypes()

    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)

  end subroutine destroyElectrostaticTypes
       
  subroutine self_self(atom1, eFrame, skch, mypot, t)
    integer, intent(in) :: atom1
    integer :: atid1
    real(kind=dp), dimension(9,nLocal) :: eFrame
    real(kind=dp), dimension(3,nLocal) :: t
    real(kind=dp) :: mu1, chg1, c1e
    real(kind=dp) :: preVal, epot, mypot, skch
    real(kind=dp) :: eix, eiy, eiz, self

    ! this is a local only array, so we use the local atom type id's:
    atid1 = atid(atom1)

    if (.not.summationMethodChecked) then
       call checkSummationMethod()
    endif
    
    if (summationMethod .eq. REACTION_FIELD) then
       if (ElectrostaticMap(atid1)%is_Dipole) then
          mu1 = getDipoleMoment(atid1)
          
          preVal = pre22 * preRF2 * mu1*mu1
          mypot = mypot - 0.5_dp*preVal
          
          ! The self-correction term adds into the reaction field vector
          
          eix = preVal * eFrame(3,atom1)
          eiy = preVal * eFrame(6,atom1)
          eiz = preVal * eFrame(9,atom1)
          
          ! once again, this is self-self, so only the local arrays are needed
          ! even for MPI jobs:
          
          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
               eFrame(9,atom1)*eiy
          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
               eFrame(3,atom1)*eiz
          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
               eFrame(6,atom1)*eix
          
       endif

    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
       if (ElectrostaticMap(atid1)%is_Charge) then
          chg1 = getCharge(atid1)         
          if (screeningMethod .eq. DAMPED) then
             self = - 0.5_dp * (c1c+alphaPi) * chg1 * (chg1+skch) * pre11
          else             
             self = - 0.5_dp * rcuti * chg1 * (chg1+skch) * pre11
          endif

          mypot = mypot + self
       endif
    endif
    
    
    return
  end subroutine self_self

  subroutine rf_self_excludes(atom1, atom2, sw, electroMult, eFrame, d, &
       rij, vpair, myPot, f, t)
    integer, intent(in) :: atom1
    integer, intent(in) :: atom2
    logical :: i_is_Charge, j_is_Charge
    logical :: i_is_Dipole, j_is_Dipole
    integer :: atid1
    integer :: atid2
    real(kind=dp), intent(in) :: rij
    real(kind=dp), intent(in) :: sw, electroMult
    real(kind=dp), intent(in), dimension(3) :: d
    real(kind=dp), intent(inout) :: vpair
    real(kind=dp), dimension(9,nLocal) :: eFrame
    real(kind=dp), dimension(3,nLocal) :: f
    real(kind=dp), dimension(3,nLocal) :: t
    real (kind = dp), dimension(3) :: duduz_i
    real (kind = dp), dimension(3) :: duduz_j
    real (kind = dp), dimension(3) :: uz_i
    real (kind = dp), dimension(3) :: uz_j
    real(kind=dp) :: q_i, q_j, mu_i, mu_j
    real(kind=dp) :: xhat, yhat, zhat
    real(kind=dp) :: ct_i, ct_j
    real(kind=dp) :: ri2, ri3, riji, vterm
    real(kind=dp) :: pref, preVal, rfVal, myPot
    real(kind=dp) :: dudx, dudy, dudz, dudr

    if (.not.summationMethodChecked) then
       call checkSummationMethod()
    endif

    dudx = zero
    dudy = zero
    dudz = zero

    riji = 1.0_dp/rij

    xhat = d(1) * riji
    yhat = d(2) * riji
    zhat = d(3) * riji

    ! this is a local only array, so we use the local atom type id's:
    atid1 = atid(atom1)
    atid2 = atid(atom2)
    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole

    if (i_is_Charge.and.j_is_Charge) then
       q_i = ElectrostaticMap(atid1)%charge
       q_j = ElectrostaticMap(atid2)%charge
       
       preVal = electroMult * pre11 * q_i * q_j
       rfVal = preRF*rij*rij
       vterm = preVal * rfVal
       
       myPot = myPot + sw*vterm
       
       dudr  = sw*preVal * 2.0_dp*rfVal*riji
       
       dudx = dudx + dudr * xhat
       dudy = dudy + dudr * yhat
       dudz = dudz + dudr * zhat
       
    elseif (i_is_Charge.and.j_is_Dipole) then
       q_i = ElectrostaticMap(atid1)%charge
       mu_j = ElectrostaticMap(atid2)%dipole_moment
       uz_j(1) = eFrame(3,atom2)
       uz_j(2) = eFrame(6,atom2)
       uz_j(3) = eFrame(9,atom2)
       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
       
       ri2 = riji * riji
       ri3 = ri2 * riji
       
       pref = electroMult * pre12 * q_i * mu_j
       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
       myPot = myPot + sw*vterm
       
       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
            - preRF2*uz_j(1) )
       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
            - preRF2*uz_j(2) )
       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
            - preRF2*uz_j(3) )
       
       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
       
    elseif (i_is_Dipole.and.j_is_Charge) then
       mu_i = ElectrostaticMap(atid1)%dipole_moment
       q_j = ElectrostaticMap(atid2)%charge
       uz_i(1) = eFrame(3,atom1)
       uz_i(2) = eFrame(6,atom1)
       uz_i(3) = eFrame(9,atom1)
       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
       
       ri2 = riji * riji
       ri3 = ri2 * riji
       
       pref = electroMult * pre12 * q_j * mu_i
       vterm = pref * ct_i * ( ri2 - preRF2*rij )
       myPot = myPot + sw*vterm
       
       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
            - preRF2*uz_i(1) )
       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
            - preRF2*uz_i(2) )
       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
            - preRF2*uz_i(3) )
       
       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
       
    endif
       

    ! accumulate the forces and torques resulting from the self term
    f(1,atom1) = f(1,atom1) + dudx
    f(2,atom1) = f(2,atom1) + dudy
    f(3,atom1) = f(3,atom1) + dudz
    
    f(1,atom2) = f(1,atom2) - dudx
    f(2,atom2) = f(2,atom2) - dudy
    f(3,atom2) = f(3,atom2) - dudz
    
    if (i_is_Dipole) then
       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
    elseif (j_is_Dipole) then
       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
    endif

    return
  end subroutine rf_self_excludes

  subroutine accumulate_box_dipole(atom1, eFrame, d, pChg, nChg, pChgPos, &
       nChgPos, dipVec, pChgCount, nChgCount)
    integer, intent(in) :: atom1
    logical :: i_is_Charge
    logical :: i_is_Dipole
    integer :: atid1
    integer :: pChgCount
    integer :: nChgCount
    real(kind=dp), intent(in), dimension(3) :: d
    real(kind=dp), dimension(9,nLocal) :: eFrame
    real(kind=dp) :: pChg
    real(kind=dp) :: nChg
    real(kind=dp), dimension(3) :: pChgPos
    real(kind=dp), dimension(3) :: nChgPos
    real(kind=dp), dimension(3) :: dipVec
    real(kind=dp), dimension(3) :: uz_i
    real(kind=dp), dimension(3) :: pos
    real(kind=dp) :: q_i, mu_i
    real(kind=dp) :: pref, preVal

    if (.not.summationMethodChecked) then
       call checkSummationMethod()
    endif

    ! this is a local only array, so we use the local atom type id's:
    atid1 = atid(atom1)
    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
    
    if (i_is_Charge) then
       q_i = ElectrostaticMap(atid1)%charge
       ! convert to the proper units
       q_i = q_i * chargeToC
       pos = d * angstromToM

       if (q_i.le.0.0_dp) then
          nChg = nChg - q_i
          nChgPos(1) = nChgPos(1) + pos(1)
          nChgPos(2) = nChgPos(2) + pos(2)
          nChgPos(3) = nChgPos(3) + pos(3)
          nChgCount = nChgCount + 1

       else
          pChg = pChg + q_i
          pChgPos(1) = pChgPos(1) + pos(1)
          pChgPos(2) = pChgPos(2) + pos(2)
          pChgPos(3) = pChgPos(3) + pos(3)
          pChgCount = pChgCount + 1

       endif

    endif
    
    if (i_is_Dipole) then
       mu_i = ElectrostaticMap(atid1)%dipole_moment
       uz_i(1) = eFrame(3,atom1)
       uz_i(2) = eFrame(6,atom1)
       uz_i(3) = eFrame(9,atom1)
       ! convert to the proper units
       mu_i = mu_i * debyeToCm

       dipVec(1) = dipVec(1) + uz_i(1)*mu_i
       dipVec(2) = dipVec(2) + uz_i(2)*mu_i
       dipVec(3) = dipVec(3) + uz_i(3)*mu_i

    endif
   
    return
  end subroutine accumulate_box_dipole

end module electrostatic_module
Revision:	1486
Committed:	Thu Jul 29 17:31:39 2010 UTC (15 years, 2 months ago) by gezelter
File size:	48936 byte(s)
Log Message:	simple fix for calls to getCharge for non-charge atoms (triggered by shifted pot / shifted force computations of self-self interactions with out point charges on topologically connected molecules).