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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2251 by chrisfen, Sun May 29 21:16:25 2005 UTC vs.
Revision 2402 by chrisfen, Tue Nov 1 19:09:30 2005 UTC

# Line 54 | Line 54 | module electrostatic_module
54  
55    PRIVATE
56  
57 +
58 + #define __FORTRAN90
59 + #include "UseTheForce/DarkSide/fInteractionMap.h"
60 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61 +
62 +
63    !! these prefactors convert the multipole interactions into kcal / mol
64    !! all were computed assuming distances are measured in angstroms
65    !! Charge-Charge, assuming charges are measured in electrons
# Line 68 | Line 74 | module electrostatic_module
74    !! This unit is also known affectionately as an esu centi-barn.
75    real(kind=dp), parameter :: pre14 = 69.13373_dp
76  
77 +  !! variables to handle different summation methods for long-range electrostatics:
78 +  integer, save :: summationMethod = NONE
79 +  logical, save :: summationMethodChecked = .false.
80 +  real(kind=DP), save :: defaultCutoff = 0.0_DP
81 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
82 +  logical, save :: haveDefaultCutoff = .false.
83 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
84 +  logical, save :: haveDampingAlpha = .false.
85 +  real(kind=DP), save :: dielectric = 1.0_DP
86 +  logical, save :: haveDielectric = .false.
87 +  real(kind=DP), save :: constERFC = 0.0_DP
88 +  real(kind=DP), save :: constEXP = 0.0_DP
89 +  real(kind=dp), save :: rcuti = 0.0_DP
90 +  real(kind=dp), save :: rcuti2 = 0.0_DP
91 +  real(kind=dp), save :: rcuti3 = 0.0_DP
92 +  real(kind=dp), save :: rcuti4 = 0.0_DP
93 +  real(kind=dp), save :: alphaPi = 0.0_DP
94 +  real(kind=dp), save :: invRootPi = 0.0_DP
95 +  real(kind=dp), save :: rrf = 1.0_DP
96 +  real(kind=dp), save :: rt = 1.0_DP
97 +  real(kind=dp), save :: rrfsq = 1.0_DP
98 +  real(kind=dp), save :: preRF = 0.0_DP
99 +  real(kind=dp), save :: preRF2 = 0.0_DP
100 +
101 + #ifdef __IFC
102 + ! error function for ifc version > 7.
103 +  double precision, external :: derfc
104 + #endif
105 +  
106 +  public :: setElectrostaticSummationMethod
107 +  public :: setElectrostaticCutoffRadius
108 +  public :: setDampedWolfAlpha
109 +  public :: setReactionFieldDielectric
110    public :: newElectrostaticType
111    public :: setCharge
112    public :: setDipoleMoment
# Line 76 | Line 115 | module electrostatic_module
115    public :: doElectrostaticPair
116    public :: getCharge
117    public :: getDipoleMoment
79 –  public :: pre22
118    public :: destroyElectrostaticTypes
119 +  public :: self_self
120 +  public :: rf_self_excludes
121  
122    type :: Electrostatic
123       integer :: c_ident
# Line 95 | Line 135 | contains
135    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
136  
137   contains
138 +
139 +  subroutine setElectrostaticSummationMethod(the_ESM)
140 +    integer, intent(in) :: the_ESM    
141 +
142 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
143 +       call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
144 +    endif
145 +
146 +    summationMethod = the_ESM
147 +
148 +  end subroutine setElectrostaticSummationMethod
149 +
150 +  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
151 +    real(kind=dp), intent(in) :: thisRcut
152 +    real(kind=dp), intent(in) :: thisRsw
153 +    defaultCutoff = thisRcut
154 +    rrf = defaultCutoff
155 +    rt = thisRsw
156 +    haveDefaultCutoff = .true.
157 +  end subroutine setElectrostaticCutoffRadius
158 +
159 +  subroutine setDampedWolfAlpha(thisAlpha)
160 +    real(kind=dp), intent(in) :: thisAlpha
161 +    dampingAlpha = thisAlpha
162 +    haveDampingAlpha = .true.
163 +  end subroutine setDampedWolfAlpha
164 +  
165 +  subroutine setReactionFieldDielectric(thisDielectric)
166 +    real(kind=dp), intent(in) :: thisDielectric
167 +    dielectric = thisDielectric
168 +    haveDielectric = .true.
169 +  end subroutine setReactionFieldDielectric
170  
171    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
172         is_SplitDipole, is_Quadrupole, is_Tap, status)
# Line 305 | Line 377 | contains
377  
378      dm = ElectrostaticMap(atid)%dipole_moment
379    end function getDipoleMoment
380 +
381 +  subroutine checkSummationMethod()
382 +
383 +    if (.not.haveDefaultCutoff) then
384 +       call handleError("checkSummationMethod", "no Default Cutoff set!")
385 +    endif
386 +
387 +    rcuti = 1.0d0 / defaultCutoff
388 +    rcuti2 = rcuti*rcuti
389 +    rcuti3 = rcuti2*rcuti
390 +    rcuti4 = rcuti2*rcuti2
391 +
392 +    if (summationMethod .eq. DAMPED_WOLF) then
393 +       if (.not.haveDampingAlpha) then
394 +          call handleError("checkSummationMethod", "no Damping Alpha set!")
395 +       endif
396 +      
397 +       if (.not.haveDefaultCutoff) then
398 +          call handleError("checkSummationMethod", "no Default Cutoff set!")
399 +       endif
400 +
401 +       constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
402 +       constERFC = derfc(dampingAlpha*defaultCutoff)
403 +       invRootPi = 0.56418958354775628695d0
404 +       alphaPi = 2*dampingAlpha*invRootPi
405 +      
406 +    endif
407 +
408 +    if (summationMethod .eq. REACTION_FIELD) then
409 +       if (haveDielectric) then
410 +          defaultCutoff2 = defaultCutoff*defaultCutoff
411 +          preRF = (dielectric-1.0d0) / &
412 +               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
413 +          preRF2 = 2.0d0*preRF
414 +       else
415 +          call handleError("checkSummationMethod", "Dielectric not set")
416 +       endif
417 +      
418 +    endif
419  
420 +    summationMethodChecked = .true.
421 +  end subroutine checkSummationMethod
422 +
423 + !!$
424 + !!$  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
425 + !!$       vpair, fpair, pot, eFrame, f, t, do_pot)
426    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
427 <       vpair, fpair, pot, eFrame, f, t, do_pot)
427 >       vpair, fpair, pot, eFrame, f, t, do_pot, felec)
428  
429      logical, intent(in) :: do_pot
430  
# Line 317 | Line 434 | contains
434      real(kind=dp), intent(in) :: rij, r2, sw
435      real(kind=dp), intent(in), dimension(3) :: d
436      real(kind=dp), intent(inout) :: vpair
437 <    real(kind=dp), intent(inout), dimension(3) :: fpair
437 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
438 >    real(kind=dp), intent(inout), dimension(3) :: felec
439  
440      real( kind = dp ) :: pot
441      real( kind = dp ), dimension(9,nLocal) :: eFrame
# Line 341 | Line 459 | contains
459      real (kind=dp) :: cx2, cy2, cz2
460      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
461      real (kind=dp) :: riji, ri, ri2, ri3, ri4
462 <    real (kind=dp) :: pref, vterm, epot, dudr    
462 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
463      real (kind=dp) :: xhat, yhat, zhat
464      real (kind=dp) :: dudx, dudy, dudz
465 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
465 >    real (kind=dp) :: scale, sc2, bigR
466 >    real (kind=dp) :: varERFC, varEXP
467 >    real (kind=dp) :: limScale
468 >    real (kind=dp) :: preVal, rfVal
469  
470      if (.not.allocated(ElectrostaticMap)) then
471         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
472         return
473      end if
474  
475 +    if (.not.summationMethodChecked) then
476 +       call checkSummationMethod()
477 +    endif
478 +
479   #ifdef IS_MPI
480      me1 = atid_Row(atom1)
481      me2 = atid_Col(atom2)
# Line 362 | Line 487 | contains
487      !! some variables we'll need independent of electrostatic type:
488  
489      riji = 1.0d0 / rij
490 <
490 >  
491      xhat = d(1) * riji
492      yhat = d(2) * riji
493      zhat = d(3) * riji
# Line 485 | Line 610 | contains
610         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
611      endif
612    
488 – !!$    switcher = 1.0d0
489 – !!$    dswitcher = 0.0d0
490 – !!$    ebalance = 0.0d0
491 – !!$    ! weaken the dipole interaction at close range for TAP water
492 – !!$    if (j_is_Tap .and. i_is_Tap) then
493 – !!$      call calc_switch(rij, mu_i, switcher, dswitcher)
494 – !!$    endif
495 –
613      epot = 0.0_dp
614      dudx = 0.0_dp
615      dudy = 0.0_dp
# Line 510 | Line 627 | contains
627  
628         if (j_is_Charge) then
629  
630 <          vterm = pre11 * q_i * q_j * riji
631 <          vpair = vpair + vterm
632 <          epot = epot + sw*vterm
630 >          if (summationMethod .eq. UNDAMPED_WOLF) then
631 >             vterm = pre11 * q_i * q_j * (riji - rcuti)
632 >             vpair = vpair + vterm
633 >             epot = epot + sw*vterm
634 >            
635 >             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
636 >            
637 >             dudx = dudx + dudr * xhat
638 >             dudy = dudy + dudr * yhat
639 >             dudz = dudz + dudr * zhat
640  
641 <          dudr  = - sw * vterm * riji
641 >          elseif (summationMethod .eq. DAMPED_WOLF) then
642 >             varERFC = derfc(dampingAlpha*rij)
643 >             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
644 >             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
645 >             vpair = vpair + vterm
646 >             epot = epot + sw*vterm
647 >            
648 >             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
649 >                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
650 >                  + alphaPi*constEXP*rcuti)) )
651 >            
652 >             dudx = dudx + dudr * xhat
653 >             dudy = dudy + dudr * yhat
654 >             dudz = dudz + dudr * zhat
655  
656 <          dudx = dudx + dudr * xhat
657 <          dudy = dudy + dudr * yhat
658 <          dudz = dudz + dudr * zhat
656 >          elseif (summationMethod .eq. REACTION_FIELD) then
657 >             preVal = pre11 * q_i * q_j
658 >             rfVal = preRF*rij*rij
659 >             vterm = preVal * ( riji + rfVal )
660 >            
661 >             vpair = vpair + vterm
662 >             epot = epot + sw*vterm
663 >            
664 >             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
665 >            
666 >             dudx = dudx + dudr * xhat
667 >             dudy = dudy + dudr * yhat
668 >             dudz = dudz + dudr * zhat
669  
523 –       endif
524 –
525 –       if (j_is_Dipole) then
526 –
527 –          if (j_is_SplitDipole) then
528 –             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
529 –             ri = 1.0_dp / BigR
530 –             scale = rij * ri
670            else
671 <             ri = riji
672 <             scale = 1.0_dp
671 >             vterm = pre11 * q_i * q_j * riji
672 >             vpair = vpair + vterm
673 >             epot = epot + sw*vterm
674 >            
675 >             dudr  = - sw * vterm * riji
676 >            
677 >             dudx = dudx + dudr * xhat
678 >             dudy = dudy + dudr * yhat
679 >             dudz = dudz + dudr * zhat
680 >
681            endif
682  
683 <          ri2 = ri * ri
537 <          ri3 = ri2 * ri
538 <          sc2 = scale * scale
683 >       endif
684  
685 +       if (j_is_Dipole) then
686 +
687            pref = pre12 * q_i * mu_j
541 –          vterm = - pref * ct_j * ri2 * scale
542 –          vpair = vpair + vterm
543 –          epot = epot + sw * vterm
688  
689 <          !! this has a + sign in the () because the rij vector is
690 <          !! r_j - r_i and the charge-dipole potential takes the origin
691 <          !! as the point dipole, which is atom j in this case.
689 >          if (summationMethod .eq. UNDAMPED_WOLF) then
690 >             ri2 = riji * riji
691 >             ri3 = ri2 * riji
692  
693 <          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
694 <          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
695 <          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
693 >             pref = pre12 * q_i * mu_j
694 >             vterm = - pref * ct_j * (ri2 - rcuti2)
695 >             vpair = vpair + vterm
696 >             epot = epot + sw*vterm
697 >            
698 >             !! this has a + sign in the () because the rij vector is
699 >             !! r_j - r_i and the charge-dipole potential takes the origin
700 >             !! as the point dipole, which is atom j in this case.
701 >            
702 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
703 >                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
704 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
705 >                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
706 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
707 >                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
708 >            
709 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
710 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
711 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
712  
713 <          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
714 <          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
715 <          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
713 >          elseif (summationMethod .eq. REACTION_FIELD) then
714 >             ri2 = riji * riji
715 >             ri3 = ri2 * riji
716 >    
717 >             pref = pre12 * q_i * mu_j
718 >             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
719 >             vpair = vpair + vterm
720 >             epot = epot + sw*vterm
721 >            
722 >             !! this has a + sign in the () because the rij vector is
723 >             !! r_j - r_i and the charge-dipole potential takes the origin
724 >             !! as the point dipole, which is atom j in this case.
725 >            
726 >             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
727 >                                     preRF2*uz_j(1) )
728 >             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
729 >                                     preRF2*uz_j(2) )
730 >             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
731 >                                     preRF2*uz_j(3) )        
732 >             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
733 >             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
734 >             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
735  
736 +          else
737 +             if (j_is_SplitDipole) then
738 +                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
739 +                ri = 1.0_dp / BigR
740 +                scale = rij * ri
741 +             else
742 +                ri = riji
743 +                scale = 1.0_dp
744 +             endif
745 +            
746 +             ri2 = ri * ri
747 +             ri3 = ri2 * ri
748 +             sc2 = scale * scale
749 +
750 +             pref = pre12 * q_i * mu_j
751 +             vterm = - pref * ct_j * ri2 * scale
752 +             vpair = vpair + vterm
753 +             epot = epot + sw*vterm
754 +            
755 +             !! this has a + sign in the () because the rij vector is
756 +             !! r_j - r_i and the charge-dipole potential takes the origin
757 +             !! as the point dipole, which is atom j in this case.
758 +            
759 +             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
760 +             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
761 +             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
762 +            
763 +             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
764 +             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
765 +             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
766 +
767 +          endif
768         endif
769  
770         if (j_is_Quadrupole) then
# Line 564 | Line 775 | contains
775            cy2 = cy_j * cy_j
776            cz2 = cz_j * cz_j
777  
778 <
779 <          pref =  pre14 * q_i / 3.0_dp
780 <          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
781 <               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
782 <               qzz_j * (3.0_dp*cz2 - 1.0_dp))
783 <          vpair = vpair + vterm
784 <          epot = epot + sw * vterm
785 <
786 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
787 <               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
788 <               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
789 <               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
790 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
791 <               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
792 <               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
793 <               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
794 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
795 <               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
796 <               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
797 <               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
798 <
799 <          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
800 <          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
801 <          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
802 <
803 <          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
804 <          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
805 <          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
806 <
807 <          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
808 <          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
809 <          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
778 >          if (summationMethod .eq. UNDAMPED_WOLF) then
779 >             pref =  pre14 * q_i / 3.0_dp
780 >             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
781 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
782 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
783 >             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
784 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
785 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
786 >             vpair = vpair + ( vterm1 - vterm2 )
787 >             epot = epot + sw*( vterm1 - vterm2 )
788 >            
789 >             dudx = dudx - (5.0_dp * &
790 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
791 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
792 >                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
793 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
794 >                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
795 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
796 >                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
797 >             dudy = dudy - (5.0_dp * &
798 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
799 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
800 >                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
801 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
802 >                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
803 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
804 >                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
805 >             dudz = dudz - (5.0_dp * &
806 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
807 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
808 >                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
809 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
810 >                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
811 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
812 >                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
813 >            
814 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
815 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
816 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
817 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
818 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
819 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
820 >            
821 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
822 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
823 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
824 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
825 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
826 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
827 >            
828 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
829 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
830 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
831 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
832 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
833 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
834 >        
835 >          else
836 >             pref =  pre14 * q_i / 3.0_dp
837 >             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
838 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
839 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
840 >             vpair = vpair + vterm
841 >             epot = epot + sw*vterm
842 >            
843 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
844 >                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
845 >                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
846 >                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
847 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
848 >                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
849 >                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
850 >                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
851 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
852 >                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
853 >                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
854 >                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
855 >            
856 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
857 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
858 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
859 >            
860 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
861 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
862 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
863 >            
864 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
865 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
866 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
867 >          
868 >          endif
869         endif
600 –
870      endif
871  
872      if (i_is_Dipole) then
873  
874         if (j_is_Charge) then
875 <
607 <          if (i_is_SplitDipole) then
608 <             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
609 <             ri = 1.0_dp / BigR
610 <             scale = rij * ri
611 <          else
612 <             ri = riji
613 <             scale = 1.0_dp
614 <          endif
615 <
616 <          ri2 = ri * ri
617 <          ri3 = ri2 * ri
618 <          sc2 = scale * scale
619 <
875 >          
876            pref = pre12 * q_j * mu_i
877 <          vterm = pref * ct_i * ri2 * scale
878 <          vpair = vpair + vterm
879 <          epot = epot + sw * vterm
877 >          
878 >          if (summationMethod .eq. UNDAMPED_WOLF) then
879 >             ri2 = riji * riji
880 >             ri3 = ri2 * riji
881  
882 <          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
883 <          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
884 <          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
882 >             pref = pre12 * q_j * mu_i
883 >             vterm = pref * ct_i * (ri2 - rcuti2)
884 >             vpair = vpair + vterm
885 >             epot = epot + sw*vterm
886 >            
887 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
888 >                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
889 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
890 >                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
891 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
892 >                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
893 >            
894 >             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
895 >             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
896 >             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
897  
898 <          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
899 <          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
900 <          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
632 <       endif
898 >          elseif (summationMethod .eq. REACTION_FIELD) then
899 >             ri2 = riji * riji
900 >             ri3 = ri2 * riji
901  
902 <       if (j_is_Dipole) then
902 >             pref = pre12 * q_j * mu_i
903 >             vterm = pref * ct_i * ( ri2 - preRF2*rij )
904 >             vpair = vpair + vterm
905 >             epot = epot + sw*vterm
906 >            
907 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
908 >                  preRF2*uz_i(1) )
909 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
910 >                  preRF2*uz_i(2) )
911 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
912 >                  preRF2*uz_i(3) )
913 >            
914 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
915 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
916 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
917  
636 –          if (i_is_SplitDipole) then
637 –             if (j_is_SplitDipole) then
638 –                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
639 –             else
640 –                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
641 –             endif
642 –             ri = 1.0_dp / BigR
643 –             scale = rij * ri                
918            else
919 <             if (j_is_SplitDipole) then
920 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
919 >             if (i_is_SplitDipole) then
920 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
921                  ri = 1.0_dp / BigR
922 <                scale = rij * ri                            
923 <             else                
922 >                scale = rij * ri
923 >             else
924                  ri = riji
925                  scale = 1.0_dp
926               endif
927 +            
928 +             ri2 = ri * ri
929 +             ri3 = ri2 * ri
930 +             sc2 = scale * scale
931 +
932 +             pref = pre12 * q_j * mu_i
933 +             vterm = pref * ct_i * ri2 * scale
934 +             vpair = vpair + vterm
935 +             epot = epot + sw*vterm
936 +            
937 +             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
938 +             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
939 +             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
940 +            
941 +             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
942 +             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
943 +             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
944            endif
945 +       endif
946 +      
947 +       if (j_is_Dipole) then
948  
949 <          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
950 <
951 <          ri2 = ri * ri
952 <          ri3 = ri2 * ri
953 <          ri4 = ri2 * ri2
954 <          sc2 = scale * scale
949 >          if (summationMethod .eq. UNDAMPED_WOLF) then
950 > !!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
951 > !!$
952 > !!$             ri2 = riji * riji
953 > !!$             ri3 = ri2 * riji
954 > !!$             ri4 = ri2 * ri2
955 > !!$
956 > !!$             pref = pre22 * mu_i * mu_j
957 > !!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
958 > !!$             vpair = vpair + vterm
959 > !!$             epot = epot + sw*vterm
960 > !!$            
961 > !!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
962 > !!$            
963 > !!$             dudx = dudx + sw*pref*3.0d0*( &
964 > !!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
965 > !!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
966 > !!$             dudy = dudy + sw*pref*3.0d0*( &
967 > !!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
968 > !!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
969 > !!$             dudz = dudz + sw*pref*3.0d0*( &
970 > !!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
971 > !!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
972 > !!$            
973 > !!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
974 > !!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
975 > !!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
976 > !!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
977 > !!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
978 > !!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
979 > !!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
980 > !!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
981 > !!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
982 > !!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
983 > !!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
984 > !!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
985 >          
986 >          elseif (summationMethod .eq. DAMPED_WOLF) then
987 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
988 >            
989 >             ri2 = riji * riji
990 >             ri3 = ri2 * riji
991 >             ri4 = ri2 * ri2
992 >             sc2 = scale * scale
993 >            
994 >             pref = pre22 * mu_i * mu_j
995 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
996 >             vpair = vpair + vterm
997 >             epot = epot + sw*vterm
998 >            
999 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1000 >            
1001 >             dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1002 >             dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1003 >             dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1004 >            
1005 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1006 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1007 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1008 >            
1009 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1010 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1011 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1012 >            
1013 >          elseif (summationMethod .eq. REACTION_FIELD) then
1014 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1015  
1016 <          pref = pre22 * mu_i * mu_j
1017 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1018 <          vpair = vpair + vterm
665 <          epot = epot + sw * vterm
1016 >             ri2 = riji * riji
1017 >             ri3 = ri2 * riji
1018 >             ri4 = ri2 * ri2
1019  
1020 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1020 >             pref = pre22 * mu_i * mu_j
1021 >              
1022 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1023 >                  preRF2*ct_ij )
1024 >             vpair = vpair + vterm
1025 >             epot = epot + sw*vterm
1026 >            
1027 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
1028 >            
1029 >             dudx = dudx + sw*pref*3.0d0*ri4 &
1030 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1031 >             dudy = dudy + sw*pref*3.0d0*ri4 &
1032 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1033 >             dudz = dudz + sw*pref*3.0d0*ri4 &
1034 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1035 >            
1036 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1037 >                  - preRF2*uz_j(1))
1038 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1039 >                  - preRF2*uz_j(2))
1040 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1041 >                  - preRF2*uz_j(3))
1042 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1043 >                  - preRF2*uz_i(1))
1044 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1045 >                  - preRF2*uz_i(2))
1046 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1047 >                  - preRF2*uz_i(3))
1048  
1049 <          dudx = dudx + pref*sw*3.0d0*ri4*scale &
1050 <                         *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1051 <          dudy = dudy + pref*sw*3.0d0*ri4*scale &
1052 <                         *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1053 <          dudz = dudz + pref*sw*3.0d0*ri4*scale &
1054 <                         *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1055 <
1056 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3 &
1057 <                                     *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1058 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3 &
1059 <                                     *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1060 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3 &
1061 <                                     *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1062 <
1063 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3 &
1064 <                                     *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1065 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3 &
1066 <                                     *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1067 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3 &
1068 <                                     *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1049 >          else
1050 >             if (i_is_SplitDipole) then
1051 >                if (j_is_SplitDipole) then
1052 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1053 >                else
1054 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1055 >                endif
1056 >                ri = 1.0_dp / BigR
1057 >                scale = rij * ri                
1058 >             else
1059 >                if (j_is_SplitDipole) then
1060 >                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1061 >                   ri = 1.0_dp / BigR
1062 >                   scale = rij * ri                            
1063 >                else                
1064 >                   ri = riji
1065 >                   scale = 1.0_dp
1066 >                endif
1067 >             endif
1068 >            
1069 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1070 >            
1071 >             ri2 = ri * ri
1072 >             ri3 = ri2 * ri
1073 >             ri4 = ri2 * ri2
1074 >             sc2 = scale * scale
1075 >            
1076 >             pref = pre22 * mu_i * mu_j
1077 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1078 >             vpair = vpair + vterm
1079 >             epot = epot + sw*vterm
1080 >            
1081 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1082 >            
1083 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1084 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1085 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1086 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1087 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1088 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1089 >            
1090 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1091 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1092 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1093 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1094 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1095 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1096 >            
1097 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1098 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1099 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1100 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1101 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1102 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1103 >          endif
1104         endif
690 –
1105      endif
1106  
1107      if (i_is_Quadrupole) then
# Line 700 | Line 1114 | contains
1114            cy2 = cy_i * cy_i
1115            cz2 = cz_i * cz_i
1116  
1117 <          pref = pre14 * q_j / 3.0_dp
1118 <          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1119 <               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1120 <               qzz_i * (3.0_dp*cz2 - 1.0_dp))
1121 <          vpair = vpair + vterm
1122 <          epot = epot + sw * vterm
1117 >          if (summationMethod .eq. UNDAMPED_WOLF) then
1118 >             pref = pre14 * q_j / 3.0_dp
1119 >             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1120 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1121 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1122 >             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1123 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1124 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1125 >             vpair = vpair + ( vterm1 - vterm2 )
1126 >             epot = epot + sw*( vterm1 - vterm2 )
1127 >            
1128 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1129 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1130 >                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1131 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1132 >                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1133 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1134 >                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1135 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1136 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1137 >                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1138 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1139 >                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1140 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1141 >                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1142 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1143 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1144 >                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1145 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1146 >                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1147 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1148 >                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1149 >            
1150 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1151 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1152 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1153 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1154 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1155 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1156 >            
1157 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1158 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1159 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1160 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1161 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1162 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1163 >            
1164 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1165 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1166 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1167 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1168 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1169 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1170  
1171 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
1172 <               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1173 <               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1174 <               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1175 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
1176 <               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1177 <               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1178 <               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1179 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
1180 <               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1181 <               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1182 <               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1183 <
1184 <          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1185 <          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1186 <          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1187 <
1188 <          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1189 <          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1190 <          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1191 <
1192 <          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
1193 <          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
1194 <          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
1171 >          else
1172 >             pref = pre14 * q_j / 3.0_dp
1173 >             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1174 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1175 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1176 >             vpair = vpair + vterm
1177 >             epot = epot + sw*vterm
1178 >            
1179 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1180 >                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1181 >                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1182 >                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1183 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1184 >                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1185 >                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1186 >                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1187 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1188 >                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1189 >                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1190 >                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1191 >            
1192 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1193 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1194 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1195 >            
1196 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1197 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1198 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1199 >            
1200 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1201 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1202 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1203 >          endif
1204         endif
1205      endif
1206  
1207  
1208      if (do_pot) then
1209   #ifdef IS_MPI
1210 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1211 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1210 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1211 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1212   #else
1213         pot = pot + epot
1214   #endif
# Line 843 | Line 1313 | contains
1313      return
1314    end subroutine doElectrostaticPair
1315  
1316 <  !! calculates the switching functions and their derivatives for a given
847 <  subroutine calc_switch(r, mu, scale, dscale)
1316 >  subroutine destroyElectrostaticTypes()
1317  
1318 <    real (kind=dp), intent(in) :: r, mu
850 <    real (kind=dp), intent(inout) :: scale, dscale
851 <    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1318 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1319  
1320 <    ! distances must be in angstroms
1321 <    rl = 2.75d0
1322 <    ru = 3.75d0
1323 <    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1324 <    minRatio = mulow / (mu*mu)
1325 <    scaleVal = 1.0d0 - minRatio
1320 >  end subroutine destroyElectrostaticTypes
1321 >
1322 >  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1323 >    logical, intent(in) :: do_pot
1324 >    integer, intent(in) :: atom1
1325 >    integer :: atid1
1326 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1327 >    real(kind=dp), dimension(3,nLocal) :: t
1328 >    real(kind=dp) :: mu1, c1
1329 >    real(kind=dp) :: preVal, epot, mypot
1330 >    real(kind=dp) :: eix, eiy, eiz
1331 >
1332 >    ! this is a local only array, so we use the local atom type id's:
1333 >    atid1 = atid(atom1)
1334 >
1335 >    if (.not.summationMethodChecked) then
1336 >       call checkSummationMethod()
1337 >    endif
1338      
1339 <    if (r.lt.rl) then
1340 <       scale = minRatio
1341 <       dscale = 0.0d0
1342 <    elseif (r.gt.ru) then
1343 <       scale = 1.0d0
1344 <       dscale = 0.0d0
1345 <    else
1346 <       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1347 <                        / ((ru - rl)**3)
1348 <       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1339 >    if (summationMethod .eq. REACTION_FIELD) then
1340 >       if (ElectrostaticMap(atid1)%is_Dipole) then
1341 >          mu1 = getDipoleMoment(atid1)
1342 >          
1343 >          preVal = pre22 * preRF2 * mu1*mu1
1344 >          mypot = mypot - 0.5d0*preVal
1345 >          
1346 >          ! The self-correction term adds into the reaction field vector
1347 >          
1348 >          eix = preVal * eFrame(3,atom1)
1349 >          eiy = preVal * eFrame(6,atom1)
1350 >          eiz = preVal * eFrame(9,atom1)
1351 >          
1352 >          ! once again, this is self-self, so only the local arrays are needed
1353 >          ! even for MPI jobs:
1354 >          
1355 >          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1356 >               eFrame(9,atom1)*eiy
1357 >          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1358 >               eFrame(3,atom1)*eiz
1359 >          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1360 >               eFrame(6,atom1)*eix
1361 >          
1362 >       endif
1363 >
1364 >    elseif (summationMethod .eq. UNDAMPED_WOLF) then
1365 >       if (ElectrostaticMap(atid1)%is_Charge) then
1366 >          c1 = getCharge(atid1)
1367 >          
1368 >          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1369 >       endif
1370 >      
1371 >    elseif (summationMethod .eq. DAMPED_WOLF) then
1372 >       if (ElectrostaticMap(atid1)%is_Charge) then
1373 >          c1 = getCharge(atid1)
1374 >          
1375 >          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1376 >               dampingAlpha*invRootPi) * c1 * c1      
1377 >       endif
1378      endif
1379 <        
1379 >    
1380      return
1381 <  end subroutine calc_switch
1381 >  end subroutine self_self
1382  
1383 <  subroutine destroyElectrostaticTypes()
1383 >  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1384 >       f, t, do_pot)
1385 >    logical, intent(in) :: do_pot
1386 >    integer, intent(in) :: atom1
1387 >    integer, intent(in) :: atom2
1388 >    logical :: i_is_Charge, j_is_Charge
1389 >    logical :: i_is_Dipole, j_is_Dipole
1390 >    integer :: atid1
1391 >    integer :: atid2
1392 >    real(kind=dp), intent(in) :: rij
1393 >    real(kind=dp), intent(in) :: sw
1394 >    real(kind=dp), intent(in), dimension(3) :: d
1395 >    real(kind=dp), intent(inout) :: vpair
1396 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1397 >    real(kind=dp), dimension(3,nLocal) :: f
1398 >    real(kind=dp), dimension(3,nLocal) :: t
1399 >    real (kind = dp), dimension(3) :: duduz_i
1400 >    real (kind = dp), dimension(3) :: duduz_j
1401 >    real (kind = dp), dimension(3) :: uz_i
1402 >    real (kind = dp), dimension(3) :: uz_j
1403 >    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1404 >    real(kind=dp) :: xhat, yhat, zhat
1405 >    real(kind=dp) :: ct_i, ct_j
1406 >    real(kind=dp) :: ri2, ri3, riji, vterm
1407 >    real(kind=dp) :: pref, preVal, rfVal, myPot
1408 >    real(kind=dp) :: dudx, dudy, dudz, dudr
1409  
1410 <    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1410 >    if (.not.summationMethodChecked) then
1411 >       call checkSummationMethod()
1412 >    endif
1413  
1414 <  end subroutine destroyElectrostaticTypes
1414 >    dudx = 0.0d0
1415 >    dudy = 0.0d0
1416 >    dudz = 0.0d0
1417  
1418 +    riji = 1.0d0/rij
1419 +
1420 +    xhat = d(1) * riji
1421 +    yhat = d(2) * riji
1422 +    zhat = d(3) * riji
1423 +
1424 +    ! this is a local only array, so we use the local atom type id's:
1425 +    atid1 = atid(atom1)
1426 +    atid2 = atid(atom2)
1427 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1428 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1429 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1430 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1431 +
1432 +    if (i_is_Charge.and.j_is_Charge) then
1433 +       q_i = ElectrostaticMap(atid1)%charge
1434 +       q_j = ElectrostaticMap(atid2)%charge
1435 +      
1436 +       preVal = pre11 * q_i * q_j
1437 +       rfVal = preRF*rij*rij
1438 +       vterm = preVal * rfVal
1439 +      
1440 +       myPot = myPot + sw*vterm
1441 +      
1442 +       dudr  = sw*preVal * 2.0d0*rfVal*riji
1443 +      
1444 +       dudx = dudx + dudr * xhat
1445 +       dudy = dudy + dudr * yhat
1446 +       dudz = dudz + dudr * zhat
1447 +      
1448 +    elseif (i_is_Charge.and.j_is_Dipole) then
1449 +       q_i = ElectrostaticMap(atid1)%charge
1450 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1451 +       uz_j(1) = eFrame(3,atom2)
1452 +       uz_j(2) = eFrame(6,atom2)
1453 +       uz_j(3) = eFrame(9,atom2)
1454 +       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1455 +      
1456 +       ri2 = riji * riji
1457 +       ri3 = ri2 * riji
1458 +      
1459 +       pref = pre12 * q_i * mu_j
1460 +       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1461 +       myPot = myPot + sw*vterm
1462 +      
1463 +       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1464 +            - preRF2*uz_j(1) )
1465 +       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1466 +            - preRF2*uz_j(2) )
1467 +       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1468 +            - preRF2*uz_j(3) )
1469 +      
1470 +       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1471 +       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1472 +       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1473 +      
1474 +    elseif (i_is_Dipole.and.j_is_Charge) then
1475 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1476 +       q_j = ElectrostaticMap(atid2)%charge
1477 +       uz_i(1) = eFrame(3,atom1)
1478 +       uz_i(2) = eFrame(6,atom1)
1479 +       uz_i(3) = eFrame(9,atom1)
1480 +       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1481 +      
1482 +       ri2 = riji * riji
1483 +       ri3 = ri2 * riji
1484 +      
1485 +       pref = pre12 * q_j * mu_i
1486 +       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1487 +       myPot = myPot + sw*vterm
1488 +      
1489 +       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1490 +            - preRF2*uz_i(1) )
1491 +       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1492 +            - preRF2*uz_i(2) )
1493 +       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1494 +            - preRF2*uz_i(3) )
1495 +      
1496 +       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1497 +       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1498 +       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1499 +      
1500 +    endif
1501 +      
1502 +
1503 +    ! accumulate the forces and torques resulting from the self term
1504 +    f(1,atom1) = f(1,atom1) + dudx
1505 +    f(2,atom1) = f(2,atom1) + dudy
1506 +    f(3,atom1) = f(3,atom1) + dudz
1507 +    
1508 +    f(1,atom2) = f(1,atom2) - dudx
1509 +    f(2,atom2) = f(2,atom2) - dudy
1510 +    f(3,atom2) = f(3,atom2) - dudz
1511 +    
1512 +    if (i_is_Dipole) then
1513 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1514 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1515 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1516 +    elseif (j_is_Dipole) then
1517 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1518 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1519 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1520 +    endif
1521 +
1522 +    return
1523 +  end subroutine rf_self_excludes
1524 +
1525   end module electrostatic_module

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