[ViewVC] Diff of: group/trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2296 by chrisfen, Thu Sep 15 00:13:56 2005 UTC vs.
Revision 2724 by chrisfen, Fri Apr 21 03:19:52 2006 UTC

+  use vector_class
+  use simulation
+  use status
-+
+  use interpolation
+#ifdef IS_MPI
+  use mpiSimulation
+#endif
+  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
->
+  real(kind=dp), parameter :: pre11 = 332.0637778d0
+  !! Charge-Dipole, assuming charges are measured in electrons, and
+  !! dipoles are measured in debyes
-<
+  real(kind=dp), parameter :: pre12 = 69.13373_dp
->
+  real(kind=dp), parameter :: pre12 = 69.13373d0
+  !! Dipole-Dipole, assuming dipoles are measured in debyes
-<
+  real(kind=dp), parameter :: pre22 = 14.39325_dp
->
+  real(kind=dp), parameter :: pre22 = 14.39325d0
+  !! 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 :: pre14 = 69.13373d0
-+
+  real(kind=dp), parameter :: zero = 0.0d0
-+
-+
+  !! 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
-+
+  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 :: f0 = 1.0_DP
-+
+  real(kind=dp), save :: f1 = 1.0_DP
-+
+  real(kind=dp), save :: f2 = 0.0_DP
-+
+  real(kind=dp), save :: f3 = 0.0_DP
-+
+  real(kind=dp), save :: f4 = 0.0_DP
-+
+  real(kind=dp), save :: f0c = 1.0_DP
-+
+  real(kind=dp), save :: f1c = 1.0_DP
-+
+  real(kind=dp), save :: f2c = 0.0_DP
-+
+  real(kind=dp), save :: f3c = 0.0_DP
-+
+  real(kind=dp), save :: f4c = 0.0_DP
-+
+  real(kind=dp), save :: df0 = 0.0_DP
-+
+  type(cubicSpline), save :: f0spline
-+
+  logical, save :: haveElectroSpline = .false.
-+
-+
-+
+#if defined(__IFC) || defined(__PGI)
-+
+! error function for ifc version > 7.
-+
+  double precision, external :: derfc
-+
+#endif
-+
-+
+  public :: setElectrostaticSummationMethod
-+
+  public :: setScreeningMethod
-+
+  public :: setElectrostaticCutoffRadius
-+
+  public :: setDampingAlpha
-+
+  public :: setReactionFieldDielectric
-+
+  public :: buildElectroSpline
+  public :: newElectrostaticType
+  public :: setCharge
+  public :: setDipoleMoment
+  public :: doElectrostaticPair
+  public :: getCharge
+  public :: getDipoleMoment
-–
+  public :: pre22
+  public :: destroyElectrostaticTypes
-+
+  public :: self_self
-+
+  public :: rf_self_excludes
-+
+  type :: Electrostatic
+     integer :: c_ident
+     logical :: is_Charge = .false.
+  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
-+
+    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 = 0.0d0
-+
-+
+    dx = (defaultCutoff-rmin) / dble(np-1)
-+
-+
+    do i = 1, np
-+
+       rval = rmin + dble(i-1)*dx
-+
+       xvals(i) = rval
-+
+       yvals(i) = derfc(dampingAlpha*rval)
-+
+    enddo
-+
-+
+    call newSpline(f0spline, xvals, yvals, .true.)
-+
-+
+    haveElectroSpline = .true.
-+
+  end subroutine buildElectroSpline
-+
+  subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
+       is_SplitDipole, is_Quadrupole, is_Tap, status)
+          return
+       end if
-<
+       if (.not. allocated(ElectrostaticMap)) then
-<
+          allocate(ElectrostaticMap(nAtypes))
-<
+       endif
->
+       allocate(ElectrostaticMap(nAtypes))
+    end if
+    ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
+    ElectrostaticMap(myATID)%is_Tap = is_Tap
-+
+    hasElectrostaticMap = .true.
-+
+  end subroutine newElectrostaticType
+  subroutine setCharge(c_ident, charge, status)
+    status = 0
+    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
-<
+    if (.not.allocated(ElectrostaticMap)) then
->
+    if (.not.hasElectrostaticMap) then
+       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
+       status = -1
+       return
+    status = 0
+    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
-<
+    if (.not.allocated(ElectrostaticMap)) then
->
+    if (.not.hasElectrostaticMap) then
+       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
+       status = -1
+       return
+    status = 0
+    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
-<
+    if (.not.allocated(ElectrostaticMap)) then
->
+    if (.not.hasElectrostaticMap) then
+       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
+       status = -1
+       return
+    status = 0
+    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
-<
+    if (.not.allocated(ElectrostaticMap)) then
->
+    if (.not.hasElectrostaticMap) then
+       call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
+       status = -1
+       return
+    integer :: localError
+    real(kind=dp) :: c
-<
+    if (.not.allocated(ElectrostaticMap)) then
->
+    if (.not.hasElectrostaticMap) then
+       call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
+       return
+    end if
+    integer :: localError
+    real(kind=dp) :: dm
-<
+    if (.not.allocated(ElectrostaticMap)) then
->
+    if (.not.hasElectrostaticMap) then
+       call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
+       return
+    end if
+    dm = ElectrostaticMap(atid)%dipole_moment
+  end function getDipoleMoment
-<
+  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
-<
+       vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti)
->
+  subroutine checkSummationMethod()
->
->
+    if (.not.haveDefaultCutoff) then
->
+       call handleError("checkSummationMethod", "no Default Cutoff set!")
->
+    endif
->
->
+    rcuti = 1.0d0 / 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 = 0.56418958354775628695d0
-+
+       alphaPi = 2.0d0*dampingAlpha*invRootPi
-+
+       f0c = derfc(dampingAlpha*defaultCutoff)
-+
+       f1c = alphaPi*defaultCutoff*constEXP + f0c
-+
+       f2c = alphaPi*2.0d0*alpha2*constEXP
-+
+       f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
-+
+    endif
-+
-+
+    if (summationMethod .eq. REACTION_FIELD) then
-+
+       if (haveDielectric) then
-+
+          defaultCutoff2 = defaultCutoff*defaultCutoff
-+
+          preRF = (dielectric-1.0d0) / &
-+
+               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
-+
+          preRF2 = 2.0d0*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(atom1, atom2, d, rij, r2, rcut, sw, &
-+
+       vpair, fpair, pot, eFrame, f, t, do_pot)
-+
+    logical, intent(in) :: do_pot
+    integer, intent(in) :: atom1, atom2
+    integer :: localError
-–
+    integer, intent(in) :: corrMethod
-<
+    real(kind=dp), intent(in) :: rij, r2, sw, rcuti
->
+    real(kind=dp), intent(in) :: rij, r2, sw, rcut
+    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), intent(inout), dimension(3) :: fpair
-<
+    real( kind = dp ) :: pot, swi
->
+    real( kind = dp ) :: pot
+    real( kind = dp ), dimension(9,nLocal) :: eFrame
+    real( kind = dp ), dimension(3,nLocal) :: f
-+
+    real( kind = dp ), dimension(3,nLocal) :: felec
+    real( kind = dp ), dimension(3,nLocal) :: t
+    real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
+    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, a1
->
+    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, switcher, dswitcher
-<
+    real (kind=dp) :: rcuti2, rcuti3, rcuti4
->
+    real (kind=dp) :: scale, sc2, bigR
->
+    real (kind=dp) :: varEXP
->
+    real (kind=dp) :: pot_term
->
+    real (kind=dp) :: preVal, rfVal
->
+    real (kind=dp) :: f13, f134
-<
+    if (.not.allocated(ElectrostaticMap)) then
-<
+       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
-<
+       return
-<
+    end if
->
+    if (.not.summationMethodChecked) then
->
+       call checkSummationMethod()
->
+    endif
+#ifdef IS_MPI
+    me1 = atid_Row(atom1)
+    !! some variables we'll need independent of electrostatic type:
+    riji = 1.0d0 / rij
-<
->
+    xhat = d(1) * riji
+    yhat = d(2) * riji
+    zhat = d(3) * riji
-–
+    rcuti2 = rcuti*rcuti
-–
+    rcuti3 = rcuti2*rcuti
-–
+    rcuti4 = rcuti2*rcuti2
-–
-–
+    swi = 1.0d0 / sw
-–
+    !! logicals
+    i_is_Charge = ElectrostaticMap(me1)%is_Charge
+    i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
+       if (i_is_SplitDipole) then
+          d_i = ElectrostaticMap(me1)%split_dipole_distance
+       endif
-<
->
+       duduz_i = zero
+    endif
+    if (i_is_Quadrupole) then
+       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
+       if (j_is_SplitDipole) then
+          d_j = ElectrostaticMap(me2)%split_dipole_distance
+       endif
-+
+       duduz_j = zero
+    endif
+    if (j_is_Quadrupole) then
+       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
-<
+!!$    switcher = 1.0d0
-<
+!!$    dswitcher = 0.0d0
-<
+!!$    ebalance = 0.0d0
-<
+!!$    ! weaken the dipole interaction at close range for TAP water
-<
+!!$    if (j_is_Tap .and. i_is_Tap) then
-<
+!!$      call calc_switch(rij, mu_i, switcher, dswitcher)
-<
+!!$    endif
->
+    epot = zero
->
+    dudx = zero
->
+    dudy = zero
->
+    dudz = zero
-–
+    epot = 0.0_dp
-–
+    dudx = 0.0_dp
-–
+    dudy = 0.0_dp
-–
+    dudz = 0.0_dp
-–
-–
+    dudux_i = 0.0_dp
-–
+    duduy_i = 0.0_dp
-–
+    duduz_i = 0.0_dp
-–
-–
+    dudux_j = 0.0_dp
-–
+    duduy_j = 0.0_dp
-–
+    duduz_j = 0.0_dp
-–
+    if (i_is_Charge) then
+       if (j_is_Charge) then
-+
+          if (screeningMethod .eq. DAMPED) then
-+
+             call lookupUniformSpline1d(f0spline, rij, f0, df0)
-+
+             f1 = -rij * df0 + f0
-+
+!!$             f0 = derfc(dampingAlpha*rij)
-+
+!!$             varEXP = exp(-alpha2*rij*rij)
-+
+!!$             f1 = alphaPi*rij*varEXP + f0
-+
+          endif
-<
+          if (corrMethod .eq. 1) then
-<
+             vterm = pre11 * q_i * q_j * (riji - rcuti)
->
+          preVal = pre11 * q_i * q_j
-<
+             vpair = vpair + vterm
-<
+             epot = epot + sw * vterm
->
+          if (summationMethod .eq. SHIFTED_POTENTIAL) then
->
+             vterm = preVal * (riji*f0 - rcuti*f0c)
-<
+             dudr  = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti)
->
+             dudr  = -sw * preVal * riji * riji * f1
->
->
+          elseif (summationMethod .eq. SHIFTED_FORCE) then
->
+             vterm = preVal * ( riji*f0 - rcuti*f0c + &
->
+                  f1c*rcuti2*(rij-defaultCutoff) )
-<
+             dudx = dudx + dudr * d(1)
-<
+             dudy = dudy + dudr * d(2)
-<
+             dudz = dudz + dudr * d(3)
-<
-<
+          else
-<
+             vterm = pre11 * q_i * q_j * riji
-<
-<
+             vpair = vpair + vterm
-<
+             epot = epot + sw * vterm
->
+             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
->
->
+          elseif (summationMethod .eq. REACTION_FIELD) then
->
+             rfVal = preRF*rij*rij
->
+             vterm = preVal * ( riji + rfVal )
-<
+             dudr  = - sw * vterm * riji
->
+             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
->
->
+          else
->
+             vterm = preVal * riji*f0
-<
+             dudx = dudx + dudr * xhat
-<
+             dudy = dudy + dudr * yhat
-<
+             dudz = dudz + dudr * zhat
-<
->
+             dudr  = - sw * preVal * riji*riji*f1
->
+          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
-+
+          if (screeningMethod .eq. DAMPED) then
-+
+             call lookupUniformSpline1d(f0spline, rij, f0, df0)
-+
+             f1 = -rij * df0 + f0
-+
+             f3 = -2.0d0*alpha2*df0*rij*rij*rij
-+
+!!$             f0 = derfc(dampingAlpha*rij)
-+
+!!$             varEXP = exp(-alpha2*rij*rij)
-+
+!!$             f1 = alphaPi*rij*varEXP + f0
-+
+!!$             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
-+
+          endif
-<
+          pref = sw * pre12 * q_i * mu_j
->
+          pref = pre12 * q_i * mu_j
-<
+          if (corrMethod .eq. 1) then
->
+          if (summationMethod .eq. REACTION_FIELD) then
+             ri2 = riji * riji
+             ri3 = ri2 * riji
-<
-<
+             vterm = - pref * ct_j * (ri2 - rcuti2)
-<
+             vpair = vpair + swi*vterm
-<
+             epot = epot + vterm
->
->
+             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
->
+             vpair = vpair + vterm
->
+             epot = epot + sw*vterm
+             !! this has a + sign in the () because the rij vector is
+             !! r_j - r_i and the charge-dipole potential takes the origin
+             !! as the point dipole, which is atom j in this case.
-<
+             dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
-<
+                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
-<
+             dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
-<
+                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
-<
+             dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
-<
+                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
-<
-<
+             duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 )
-<
+             duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 )
-<
+             duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 )
->
+             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
->
+                                     preRF2*uz_j(1) )
->
+             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
->
+                                     preRF2*uz_j(2) )
->
+             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*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 )
+          else
+             if (j_is_SplitDipole) then
-<
+                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
-<
+                ri = 1.0_dp / BigR
->
+                BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
->
+                ri = 1.0d0 / BigR
+                scale = rij * ri
+             else
+                ri = riji
-<
+                scale = 1.0_dp
->
+                scale = 1.0d0
+             endif
+             ri2 = ri * ri
+             ri3 = ri2 * ri
+             sc2 = scale * scale
-+
-+
+             pot_term =  ri2 * scale * f1
-+
+             vterm = - pref * ct_j * pot_term
-+
+             vpair = vpair + vterm
-+
+             epot = epot + sw*vterm
-–
+             vterm = - pref * ct_j * ri2 * scale
-–
+             vpair = vpair + swi * vterm
-–
+             epot = epot + vterm
-–
+             !! this has a + sign in the () because the rij vector is
+             !! r_j - r_i and the charge-dipole potential takes the origin
+             !! as the point dipole, which is atom j in this case.
-<
+             dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
-<
+             dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
-<
+             dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
-<
-<
+             duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale
-<
+             duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale
-<
+             duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale
->
+             dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
->
+                  ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
->
+             dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
->
+                  ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
->
+             dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
->
+                  ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
->
->
+             duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
->
+             duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
->
+             duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
+          endif
+       endif
+       if (j_is_Quadrupole) then
-+
+          if (screeningMethod .eq. DAMPED) then
-+
+             call lookupUniformSpline1d(f0spline, rij, f0, df0)
-+
+!!$             f0 = derfc(dampingAlpha*rij)
-+
+!!$             varEXP = exp(-alpha2*rij*rij)
-+
+!!$             f1 = alphaPi*rij*varEXP + f0
-+
+!!$             f2 = alphaPi*2.0d0*alpha2*varEXP
-+
+             f1 = -rij * df0 + f0
-+
+             f2 = -2.0d0*alpha2*df0
-+
+             f3 = f2*rij*rij*rij
-+
+             f4 = 2.0d0*alpha2*f2*rij
-+
+          endif
-+
+          ri2 = riji * riji
+          ri3 = ri2 * riji
+          ri4 = ri2 * ri2
+          cy2 = cy_j * cy_j
+          cz2 = cz_j * cz_j
-<
-<
+          pref =  sw * pre14 * q_i / 3.0_dp
-<
-<
+          if (corrMethod .eq. 1) then
-<
+             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
-<
+                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
-<
+                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
-<
+             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
-<
+                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
-<
+                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
-<
+             vpair = vpair + swi*( vterm1 - vterm2 )
-<
+             epot = epot + ( vterm1 - vterm2 )
-<
-<
+             dudx = dudx - (5.0_dp * &
-<
+                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( &
-<
+                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
-<
+                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
-<
+                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
-<
+                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
-<
+                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
-<
+                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
-<
+             dudy = dudy - (5.0_dp * &
-<
+                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( &
-<
+                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
-<
+                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
-<
+                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
-<
+                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
-<
+                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
-<
+                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
-<
+             dudz = dudz - (5.0_dp * &
-<
+                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( &
-<
+                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
-<
+                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
-<
+                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
-<
+                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
-<
+                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
-<
+                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
-<
-<
+             dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - &
-<
+                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
-<
+             dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - &
-<
+                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
-<
+             dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - &
-<
+                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
-<
-<
+             duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - &
-<
+                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
-<
+             duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - &
-<
+                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
-<
+             duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - &
-<
+                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
-<
-<
+             duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - &
-<
+                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
-<
+             duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - &
-<
+                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
-<
+             duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - &
-<
+                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
-<
-<
+          else
-<
+             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
-<
+                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
-<
+                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
-<
+             vpair = vpair + swi * vterm
-<
+             epot = epot + vterm
-<
-<
+             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
-<
+                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
-<
+                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
-<
+                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
-<
+             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
-<
+                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
-<
+                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
-<
+                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
-<
+             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
-<
+                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
-<
+                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
-<
+                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
-<
-<
+             dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
-<
+             dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
-<
+             dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
-<
-<
+             duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
-<
+             duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
-<
+             duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
-<
-<
+             duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
-<
+             duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
-<
+             duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
->
+          pref =  pre14 * q_i / 3.0d0
->
+          pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + &
->
+               qyy_j * (3.0d0*cy2 - 1.0d0) + &
->
+               qzz_j * (3.0d0*cz2 - 1.0d0))
->
+          vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
->
+          vpair = vpair + vterm
->
+          epot = epot + sw*vterm
-<
+          endif
->
+          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
->
+               sw*pref*ri4 * ( &
->
+               qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
->
+               qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
->
+               qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
->
+               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
->
+          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
->
+               sw*pref*ri4 * ( &
->
+               qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
->
+               qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
->
+               qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
->
+               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
->
+          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
->
+               sw*pref*ri4 * ( &
->
+               qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
->
+               qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
->
+               qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
->
+               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
->
->
+          dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) &
->
+               * (3.0d0*f1 + f3) )
->
->
+          duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) &
->
+               * (3.0d0*f1 + f3) )
->
->
+          duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) &
->
+               * (3.0d0*f1 + f3) )
->
+       endif
+    endif
-<
->
+    if (i_is_Dipole) then
+       if (j_is_Charge) then
-+
+          if (screeningMethod .eq. DAMPED) then
-+
+             call lookupUniformSpline1d(f0spline, rij, f0, df0)
-+
+             f1 = -rij * df0 + f0
-+
+             f3 = -2.0d0*alpha2*df0*rij*rij*rij
-+
+!!$             f0 = derfc(dampingAlpha*rij)
-+
+!!$             varEXP = exp(-alpha2*rij*rij)
-+
+!!$             f1 = alphaPi*rij*varEXP + f0
-+
+!!$             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
-+
+          endif
-+
-+
+          pref = pre12 * q_j * mu_i
-+
-+
+          if (summationMethod .eq. SHIFTED_POTENTIAL) then
-+
+             ri2 = riji * riji
-+
+             ri3 = ri2 * riji
-+
-+
+             pot_term = ri2*f1 - rcuti2*f1c
-+
+             vterm = pref * ct_i * pot_term
-+
+             vpair = vpair + vterm
-+
+             epot = epot + sw*vterm
-+
-+
+             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
-+
+             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
-+
+             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
-+
-+
+             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
-+
+             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
-+
+             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
-<
+          pref = sw * pre12 * q_j * mu_i
-<
-<
+          if (corrMethod .eq. 1) then
->
+          elseif (summationMethod .eq. SHIFTED_FORCE) then
+             ri2 = riji * riji
+             ri3 = ri2 * riji
-<
+             vterm = pref * ct_i * (ri2 - rcuti2)
-<
+             vpair = vpair + swi * vterm
-<
+             epot = epot + vterm
->
+             !! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
->
+             pot_term = ri2*f1 - rcuti2*f1c + &
->
+                  (2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
->
+             vterm = pref * ct_i * pot_term
->
+             vpair = vpair + vterm
->
+             epot = epot + sw*vterm
-<
+             !! this has a + sign in the () because the rij vector is
-<
+             !! r_j - r_i and the charge-dipole potential takes the origin
-<
+             !! as the point dipole, which is atom j in this case.
->
+             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
->
+                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
->
+             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
->
+                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
->
+             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
->
+                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
-<
+             dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
-<
+                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
-<
+             dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
-<
+                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
-<
+             dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
-<
+                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
->
+             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
->
+             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
->
+             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
->
->
+          elseif (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
-<
+             duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 )
-<
+             duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 )
-<
+             duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 )
->
+             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
->
+                  preRF2*uz_i(1) )
->
+             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
->
+                  preRF2*uz_i(2) )
->
+             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*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 )
+          else
+             if (i_is_SplitDipole) then
-<
+                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
-<
+                ri = 1.0_dp / BigR
->
+                BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
->
+                ri = 1.0d0 / BigR
+                scale = rij * ri
+             else
+                ri = riji
-<
+                scale = 1.0_dp
->
+                scale = 1.0d0
+             endif
+             ri2 = ri * ri
+             ri3 = ri2 * ri
+             sc2 = scale * scale
-+
-+
+             pot_term = ri2 * f1 * scale
-+
+             vterm = pref * ct_i * pot_term
-+
+             vpair = vpair + vterm
-+
+             epot = epot + sw*vterm
-<
+             vterm = pref * ct_i * ri2 * scale
-<
+             vpair = vpair + swi * vterm
-<
+             epot = epot + vterm
->
+             dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
->
+                  ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
->
+             dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
->
+                  ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
->
+             dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
->
+                  ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
-<
+             dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
-<
+             dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
-<
+             dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
-<
-<
+             duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale
-<
+             duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale
-<
+             duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale
->
+             duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
->
+             duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
->
+             duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
+          endif
+       endif
-<
->
+       if (j_is_Dipole) then
-+
+          if (screeningMethod .eq. DAMPED) then
-+
+             call lookupUniformSpline1d(f0spline, rij, f0, df0)
-+
+!!$             f0 = derfc(dampingAlpha*rij)
-+
+!!$             varEXP = exp(-alpha2*rij*rij)
-+
+!!$             f1 = alphaPi*rij*varEXP + f0
-+
+!!$             f2 = alphaPi*2.0d0*alpha2*varEXP
-+
+             f1 = -rij * df0 + f0
-+
+             f2 = -2.0d0*alpha2*df0
-+
+             f3 = f2*rij*rij*rij
-+
+             f4 = 2.0d0*alpha2*f3*rij*rij
-+
+          endif
-<
+          pref = sw * pre22 * mu_i * mu_j
->
+          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
->
->
+          ri2 = riji * riji
->
+          ri3 = ri2 * riji
->
+          ri4 = ri2 * ri2
->
->
+          pref = pre22 * mu_i * mu_j
-<
+          if (corrMethod .eq. 1) then
-<
+             ri2 = riji * riji
-<
+             ri3 = ri2 * riji
-<
+             ri4 = ri2 * ri2
-<
-<
+             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
-<
+             vpair = vpair + swi * vterm
-<
+             epot = epot + vterm
->
+          if (summationMethod .eq. REACTION_FIELD) then
->
+             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
->
+                  preRF2*ct_ij )
->
+             vpair = vpair + vterm
->
+             epot = epot + sw*vterm
+             a1 = 5.0d0 * ct_i * ct_j - ct_ij
-<
+             dudx = dudx + pref*3.0d0*ri4 &
-<
+                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - &
-<
+                  pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
-<
+             dudy = dudy + pref*3.0d0*ri4 &
-<
+                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - &
-<
+                  pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
-<
+             dudz = dudz + pref*3.0d0*ri4 &
-<
+                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - &
-<
+                  pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
->
+             dudx = dudx + sw*pref*3.0d0*ri4 &
->
+                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
->
+             dudy = dudy + sw*pref*3.0d0*ri4 &
->
+                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
->
+             dudz = dudz + sw*pref*3.0d0*ri4 &
->
+                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
-<
+             duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) &
-<
+                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
-<
+             duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) &
-<
+                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
-<
+             duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) &
-<
+                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
-<
+             duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) &
-<
+                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
-<
+             duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) &
-<
+                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
-<
+             duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) &
-<
+                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
->
+             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
->
+                  - preRF2*uz_j(1))
->
+             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
->
+                  - preRF2*uz_j(2))
->
+             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
->
+                  - preRF2*uz_j(3))
->
+             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
->
+                  - preRF2*uz_i(1))
->
+             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
->
+                  - preRF2*uz_i(2))
->
+             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*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)
->
+                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j)
+                else
-<
+                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
->
+                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
+                endif
-<
+                ri = 1.0_dp / BigR
->
+                ri = 1.0d0 / 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
->
+                   BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
->
+                   ri = 1.0d0 / BigR
+                   scale = rij * ri
+                else
+                   ri = riji
-<
+                   scale = 1.0_dp
->
+                   scale = 1.0d0
+                endif
+             endif
-–
+             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
-–
-–
+             ri2 = ri * ri
-–
+             ri3 = ri2 * ri
-–
+             ri4 = ri2 * ri2
+             sc2 = scale * scale
-+
-+
+             pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
-+
+             vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
-+
+             vpair = vpair + vterm
-+
+             epot = epot + sw*vterm
-<
+             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
-<
+             vpair = vpair + swi * vterm
-<
+             epot = epot + vterm
->
+             f13 = f1+f3
->
+             f134 = f13 + f4
-<
+             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
->
+!!$             dudx = dudx + sw*pref * ( ri4*scale*( &
->
+!!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
->
+!!$                  - pot_term*f3) &
->
+!!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
->
+!!$                  + (ct_i * ct_j)*f4 )
->
+!!$             dudy = dudy + sw*pref * ( ri4*scale*( &
->
+!!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
->
+!!$                  - pot_term*f3) &
->
+!!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
->
+!!$                  + (ct_i * ct_j)*f4 )
->
+!!$             dudz = dudz + sw*pref * ( ri4*scale*( &
->
+!!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
->
+!!$                  - pot_term*f3) &
->
+!!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
->
+!!$                  + (ct_i * ct_j)*f4 )
->
->
+             dudx = dudx + sw*pref * ( ri4*scale*( &
->
+.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
->
+.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
->
+             dudy = dudy + sw*pref * ( ri4*scale*( &
->
+.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
->
+.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
->
+             dudz = dudz + sw*pref * ( ri4*scale*( &
->
+.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
->
+.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
-<
+             dudx = dudx + pref*3.0d0*ri4*scale &
-<
+                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
-<
+             dudy = dudy + pref*3.0d0*ri4*scale &
-<
+                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
-<
+             dudz = dudz + pref*3.0d0*ri4*scale &
-<
+                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
->
+             duduz_i(1) = duduz_i(1) + sw*pref * &
->
+                  ( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
->
+             duduz_i(2) = duduz_i(2) + sw*pref * &
->
+                  ( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
->
+             duduz_i(3) = duduz_i(3) + sw*pref * &
->
+                  ( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
-<
+             duduz_i(1) = duduz_i(1) + pref*ri3 &
-<
+                  *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
-<
+             duduz_i(2) = duduz_i(2) + pref*ri3 &
-<
+                  *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
-<
+             duduz_i(3) = duduz_i(3) + pref*ri3 &
-<
+                  *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
-<
-<
+             duduz_j(1) = duduz_j(1) + pref*ri3 &
-<
+                  *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
-<
+             duduz_j(2) = duduz_j(2) + pref*ri3 &
-<
+                  *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
-<
+             duduz_j(3) = duduz_j(3) + pref*ri3 &
-<
+                  *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
->
+             duduz_j(1) = duduz_j(1) + sw*pref * &
->
+                  ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
->
+             duduz_j(2) = duduz_j(2) + sw*pref * &
->
+                  ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
->
+             duduz_j(3) = duduz_j(3) + sw*pref * &
->
+                  ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
+          endif
+       endif
+    endif
+    if (i_is_Quadrupole) then
+       if (j_is_Charge) then
-+
+          if (screeningMethod .eq. DAMPED) then
-+
+             call lookupUniformSpline1d(f0spline, rij, f0, df0)
-+
+!!$             f0 = derfc(dampingAlpha*rij)
-+
+!!$             varEXP = exp(-alpha2*rij*rij)
-+
+!!$             f1 = alphaPi*rij*varEXP + f0
-+
+!!$             f2 = alphaPi*2.0d0*alpha2*varEXP
-+
+             f1 = -rij * df0 + f0
-+
+             f2 = -2.0d0*alpha2*df0
-+
+             f3 = f2*rij*rij*rij
-+
+             f4 = 2.0d0*alpha2*f2*rij
-+
+          endif
+          ri2 = riji * riji
+          ri3 = ri2 * riji
+          cy2 = cy_i * cy_i
+          cz2 = cz_i * cz_i
-<
+          pref = sw * pre14 * q_j / 3.0_dp
-<
-<
+          if (corrMethod .eq. 1) then
-<
+             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
-<
+                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
-<
+                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
-<
+             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
-<
+                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
-<
+                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
-<
+             vpair = vpair + swi * ( vterm1 - vterm2 )
-<
+             epot = epot + ( vterm1 - vterm2 )
-<
-<
+             dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + &
-<
+                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
-<
+                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
-<
+                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
-<
+                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
-<
+                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
-<
+                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
-<
+             dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + &
-<
+                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
-<
+                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
-<
+                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
-<
+                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
-<
+                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
-<
+                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
-<
+             dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + &
-<
+                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
-<
+                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
-<
+                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
-<
+                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
-<
+                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
-<
+                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
-<
-<
+             dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - &
-<
+                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
-<
+             dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - &
-<
+                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
-<
+             dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - &
-<
+                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
-<
-<
+             duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - &
-<
+                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
-<
+             duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - &
-<
+                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
-<
+             duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - &
-<
+                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
-<
-<
+             duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - &
-<
+                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
-<
+             duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - &
-<
+                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
-<
+             duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - &
-<
+                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
->
+          pref = pre14 * q_j / 3.0d0
->
+          pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + &
->
+                            qyy_i * (3.0d0*cy2 - 1.0d0) + &
->
+                            qzz_i * (3.0d0*cz2 - 1.0d0))
->
+          vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
->
+          vpair = vpair + vterm
->
+          epot = epot + sw*vterm
->
->
+          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
->
+               sw*pref*ri4 * ( &
->
+               qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
->
+               qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
->
+               qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
->
+               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
->
+          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
->
+               sw*pref*ri4 * ( &
->
+               qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
->
+               qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
->
+               qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
->
+               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
->
+          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
->
+               sw*pref*ri4 * ( &
->
+               qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
->
+               qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
->
+               qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
->
+               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
->
->
+          dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) &
->
+               * (3.0d0*f1 + f3) )
->
->
+          duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) &
->
+               * (3.0d0*f1 + f3) )
->
->
+          duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) &
->
+               * (3.0d0*f1 + f3) )
->
+          duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) &
->
+               * (3.0d0*f1 + f3) )
-–
+          else
-–
+             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
-–
+                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
-–
+                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
-–
+             vpair = vpair + swi * vterm
-–
+             epot = epot + vterm
-–
-–
+             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
-–
+                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
-–
+                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
-–
+                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
-–
+             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
-–
+                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
-–
+                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
-–
+                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
-–
+             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
-–
+                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
-–
+                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
-–
+                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
-–
-–
+             dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat)
-–
+             dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat)
-–
+             dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat)
-–
-–
+             duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat)
-–
+             duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat)
-–
+             duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat)
-–
-–
+             duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat)
-–
+             duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat)
-–
+             duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat)
-–
+          endif
+       endif
+    endif
+    if (do_pot) then
+#ifdef IS_MPI
-<
+       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
-<
+       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
->
+       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
->
+       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
+#else
+       pot = pot + epot
+#endif
+    return
+  end subroutine doElectrostaticPair
-<
+  !! calculates the switching functions and their derivatives for a given
-<
+  subroutine calc_switch(r, mu, scale, dscale)
->
+  subroutine destroyElectrostaticTypes()
-<
+    real (kind=dp), intent(in) :: r, mu
-<
+    real (kind=dp), intent(inout) :: scale, dscale
-<
+    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
->
+    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
-<
+    ! distances must be in angstroms
-<
+    rl = 2.75d0
-<
+    ru = 3.75d0
-<
+    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
-<
+    minRatio = mulow / (mu*mu)
-<
+    scaleVal = 1.0d0 - minRatio
->
+  end subroutine destroyElectrostaticTypes
->
->
+  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
->
+    logical, intent(in) :: do_pot
->
+    integer, intent(in) :: atom1
->
+    integer :: atid1
->
+    real(kind=dp), dimension(9,nLocal) :: eFrame
->
+    real(kind=dp), dimension(3,nLocal) :: t
->
+    real(kind=dp) :: mu1, c1
->
+    real(kind=dp) :: preVal, epot, mypot
->
+    real(kind=dp) :: eix, eiy, eiz
->
->
+    ! 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 (r.lt.rl) then
-<
+       scale = minRatio
-<
+       dscale = 0.0d0
-<
+    elseif (r.gt.ru) then
-<
+       scale = 1.0d0
-<
+       dscale = 0.0d0
-<
+    else
-<
+       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
-<
+                        / ((ru - rl)**3)
-<
+       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)
->
+    if (summationMethod .eq. REACTION_FIELD) then
->
+       if (ElectrostaticMap(atid1)%is_Dipole) then
->
+          mu1 = getDipoleMoment(atid1)
->
->
+          preVal = pre22 * preRF2 * mu1*mu1
->
+          mypot = mypot - 0.5d0*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
->
+          c1 = getCharge(atid1)
->
->
+          if (screeningMethod .eq. DAMPED) then
->
+             mypot = mypot - (f0c * rcuti * 0.5d0 + &
->
+                  dampingAlpha*invRootPi) * c1 * c1
->
->
+          else
->
+             mypot = mypot - (rcuti * 0.5d0 * c1 * c1)
->
->
+          endif
->
+       endif
+    endif
-<
->
+    return
-<
+  end subroutine calc_switch
->
+  end subroutine self_self
->
->
+  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
->
+       f, t, do_pot)
->
+    logical, intent(in) :: do_pot
->
+    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
->
+    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
-<
+  subroutine destroyElectrostaticTypes()
->
+    if (.not.summationMethodChecked) then
->
+       call checkSummationMethod()
->
+    endif
-<
+    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
->
+    dudx = zero
->
+    dudy = zero
->
+    dudz = zero
-<
+  end subroutine destroyElectrostaticTypes
->
+    riji = 1.0d0/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 = pre11 * q_i * q_j
-+
+       rfVal = preRF*rij*rij
-+
+       vterm = preVal * rfVal
-+
-+
+       myPot = myPot + sw*vterm
-+
-+
+       dudr  = sw*preVal * 2.0d0*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 = pre12 * q_i * mu_j
-+
+       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
-+
+       myPot = myPot + sw*vterm
-+
-+
+       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
-+
+            - preRF2*uz_j(1) )
-+
+       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
-+
+            - preRF2*uz_j(2) )
-+
+       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*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 = pre12 * q_j * mu_i
-+
+       vterm = pref * ct_i * ( ri2 - preRF2*rij )
-+
+       myPot = myPot + sw*vterm
-+
-+
+       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
-+
+            - preRF2*uz_i(1) )
-+
+       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
-+
+            - preRF2*uz_i(2) )
-+
+       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*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
-+
+end module electrostatic_module

Diff Legend

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+Removed lines
-+
+Added lines
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+Changed lines
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+Changed lines

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents): Revision 2296 by chrisfen, Thu Sep 15 00:13:56 2005 UTC vs. Revision 2724 by chrisfen, Fri Apr 21 03:19:52 2006 UTC

Diff Legend

Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2296 by chrisfen, Thu Sep 15 00:13:56 2005 UTC vs.
Revision 2724 by chrisfen, Fri Apr 21 03:19:52 2006 UTC