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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2302 by chrisfen, Fri Sep 16 16:07:39 2005 UTC vs.
Revision 2405 by chrisfen, Tue Nov 1 19:24:57 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 75 | Line 78 | module electrostatic_module
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 = 0.0_DP
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 <  logical, save :: haveDWAconstants = .false.
90 <
91 <
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
# Line 97 | Line 115 | module electrostatic_module
115    public :: doElectrostaticPair
116    public :: getCharge
117    public :: getDipoleMoment
100 –  public :: pre22
118    public :: destroyElectrostaticTypes
119 +  public :: self_self
120 +  public :: rf_self_excludes
121  
122    type :: Electrostatic
123       integer :: c_ident
# Line 118 | Line 137 | contains
137   contains
138  
139    subroutine setElectrostaticSummationMethod(the_ESM)
121 –
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)
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  
# Line 357 | Line 380 | contains
380  
381    subroutine checkSummationMethod()
382  
383 <    if (summationMethod .eq. DAMPED_WOLF) then
384 <       if (.not.haveDWAconstants) then
385 <          
363 <          if (.not.haveDampingAlpha) then
364 <             call handleError("checkSummationMethod", "no Damping Alpha set!")
365 <          endif
366 <          
367 <          if (.not.haveDefaultCutoff) then
368 <             call handleError("checkSummationMethod", "no Default Cutoff set!")
369 <          endif
383 >    if (.not.haveDefaultCutoff) then
384 >       call handleError("checkSummationMethod", "no Default Cutoff set!")
385 >    endif
386  
387 <          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
388 <          constERFC = erfc(dampingAlpha*defaultCutoff)
389 <          
390 <          haveDWAconstants = .true.
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 (.not.haveDielectric) then
410 <          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
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  
388 –
424    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
425 <       vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti)
425 >       vpair, fpair, pot, eFrame, f, t, do_pot)
426  
427      logical, intent(in) :: do_pot
428  
429      integer, intent(in) :: atom1, atom2
430      integer :: localError
396 –    integer, intent(in) :: corrMethod
431  
432 <    real(kind=dp), intent(in) :: rij, r2, sw, rcuti
432 >    real(kind=dp), intent(in) :: rij, r2, sw
433      real(kind=dp), intent(in), dimension(3) :: d
434      real(kind=dp), intent(inout) :: vpair
435 <    real(kind=dp), intent(inout), dimension(3) :: fpair
435 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
436  
437 <    real( kind = dp ) :: pot, swi
437 >    real( kind = dp ) :: pot
438      real( kind = dp ), dimension(9,nLocal) :: eFrame
439      real( kind = dp ), dimension(3,nLocal) :: f
440      real( kind = dp ), dimension(3,nLocal) :: t
# Line 425 | Line 459 | contains
459      real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
460      real (kind=dp) :: xhat, yhat, zhat
461      real (kind=dp) :: dudx, dudy, dudz
462 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
463 <    real (kind=dp) :: rcuti2, rcuti3, rcuti4
462 >    real (kind=dp) :: scale, sc2, bigR
463 >    real (kind=dp) :: varERFC, varEXP
464 >    real (kind=dp) :: limScale
465 >    real (kind=dp) :: preVal, rfVal
466  
467      if (.not.allocated(ElectrostaticMap)) then
468         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
# Line 437 | Line 473 | contains
473         call checkSummationMethod()
474      endif
475  
440 –
476   #ifdef IS_MPI
477      me1 = atid_Row(atom1)
478      me2 = atid_Col(atom2)
# Line 449 | Line 484 | contains
484      !! some variables we'll need independent of electrostatic type:
485  
486      riji = 1.0d0 / rij
487 <
487 >  
488      xhat = d(1) * riji
489      yhat = d(2) * riji
490      zhat = d(3) * riji
491  
457 –    rcuti2 = rcuti*rcuti
458 –    rcuti3 = rcuti2*rcuti
459 –    rcuti4 = rcuti2*rcuti2
460 –
461 –    swi = 1.0d0 / sw
462 –
492      !! logicals
493      i_is_Charge = ElectrostaticMap(me1)%is_Charge
494      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
# Line 578 | Line 607 | contains
607         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
608      endif
609    
581 – !!$    switcher = 1.0d0
582 – !!$    dswitcher = 0.0d0
583 – !!$    ebalance = 0.0d0
584 – !!$    ! weaken the dipole interaction at close range for TAP water
585 – !!$    if (j_is_Tap .and. i_is_Tap) then
586 – !!$      call calc_switch(rij, mu_i, switcher, dswitcher)
587 – !!$    endif
588 –
610      epot = 0.0_dp
611      dudx = 0.0_dp
612      dudy = 0.0_dp
# Line 603 | Line 624 | contains
624  
625         if (j_is_Charge) then
626  
627 <          if (corrMethod .eq. 1) then
627 >          if (summationMethod .eq. UNDAMPED_WOLF) then
628               vterm = pre11 * q_i * q_j * (riji - rcuti)
608 –
629               vpair = vpair + vterm
630 <             epot = epot + sw * vterm
630 >             epot = epot + sw*vterm
631              
632 <             dudr  = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti)
632 >             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
633              
634 <             dudx = dudx + dudr * d(1)
635 <             dudy = dudy + dudr * d(2)
636 <             dudz = dudz + dudr * d(3)
634 >             dudx = dudx + dudr * xhat
635 >             dudy = dudy + dudr * yhat
636 >             dudz = dudz + dudr * zhat
637  
638 +          elseif (summationMethod .eq. DAMPED_WOLF) then
639 +             varERFC = derfc(dampingAlpha*rij)
640 +             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
641 +             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
642 +             vpair = vpair + vterm
643 +             epot = epot + sw*vterm
644 +            
645 +             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
646 +                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
647 +                  + alphaPi*constEXP*rcuti)) )
648 +            
649 +             dudx = dudx + dudr * xhat
650 +             dudy = dudy + dudr * yhat
651 +             dudz = dudz + dudr * zhat
652 +
653 +          elseif (summationMethod .eq. REACTION_FIELD) then
654 +             preVal = pre11 * q_i * q_j
655 +             rfVal = preRF*rij*rij
656 +             vterm = preVal * ( riji + rfVal )
657 +            
658 +             vpair = vpair + vterm
659 +             epot = epot + sw*vterm
660 +            
661 +             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
662 +            
663 +             dudx = dudx + dudr * xhat
664 +             dudy = dudy + dudr * yhat
665 +             dudz = dudz + dudr * zhat
666 +
667            else
668               vterm = pre11 * q_i * q_j * riji
620 –
669               vpair = vpair + vterm
670 <             epot = epot + sw * vterm
670 >             epot = epot + sw*vterm
671              
672               dudr  = - sw * vterm * riji
673              
# Line 633 | Line 681 | contains
681  
682         if (j_is_Dipole) then
683  
684 <          pref = sw * pre12 * q_i * mu_j
684 >          pref = pre12 * q_i * mu_j
685  
686 <          if (corrMethod .eq. 1) then
686 >          if (summationMethod .eq. UNDAMPED_WOLF) then
687               ri2 = riji * riji
688               ri3 = ri2 * riji
689  
690 +             pref = pre12 * q_i * mu_j
691               vterm = - pref * ct_j * (ri2 - rcuti2)
692 <             vpair = vpair + swi*vterm
693 <             epot = epot + vterm
692 >             vpair = vpair + vterm
693 >             epot = epot + sw*vterm
694              
695               !! this has a + sign in the () because the rij vector is
696               !! r_j - r_i and the charge-dipole potential takes the origin
697               !! as the point dipole, which is atom j in this case.
698              
699 <             dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
699 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
700                    - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
701 <             dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
701 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
702                    - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
703 <             dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
703 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
704                    - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
705              
706 <             duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 )
707 <             duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 )
708 <             duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 )
706 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
707 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
708 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
709  
710 +          elseif (summationMethod .eq. REACTION_FIELD) then
711 +             ri2 = riji * riji
712 +             ri3 = ri2 * riji
713 +    
714 +             pref = pre12 * q_i * mu_j
715 +             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
716 +             vpair = vpair + vterm
717 +             epot = epot + sw*vterm
718 +            
719 +             !! this has a + sign in the () because the rij vector is
720 +             !! r_j - r_i and the charge-dipole potential takes the origin
721 +             !! as the point dipole, which is atom j in this case.
722 +            
723 +             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
724 +                                     preRF2*uz_j(1) )
725 +             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
726 +                                     preRF2*uz_j(2) )
727 +             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
728 +                                     preRF2*uz_j(3) )        
729 +             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
730 +             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
731 +             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
732 +
733            else
734               if (j_is_SplitDipole) then
735                  BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
# Line 671 | Line 743 | contains
743               ri2 = ri * ri
744               ri3 = ri2 * ri
745               sc2 = scale * scale
746 <            
746 >
747 >             pref = pre12 * q_i * mu_j
748               vterm = - pref * ct_j * ri2 * scale
749 <             vpair = vpair + swi * vterm
750 <             epot = epot + vterm
749 >             vpair = vpair + vterm
750 >             epot = epot + sw*vterm
751              
752               !! this has a + sign in the () because the rij vector is
753               !! r_j - r_i and the charge-dipole potential takes the origin
754               !! as the point dipole, which is atom j in this case.
755              
756 <             dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
757 <             dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
758 <             dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
756 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
757 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
758 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
759              
760 <             duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale
761 <             duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale
762 <             duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale
760 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
761 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
762 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
763  
764            endif
765         endif
# Line 699 | Line 772 | contains
772            cy2 = cy_j * cy_j
773            cz2 = cz_j * cz_j
774  
775 <
776 <          pref =  sw * pre14 * q_i / 3.0_dp
704 <
705 <          if (corrMethod .eq. 1) then
775 >          if (summationMethod .eq. UNDAMPED_WOLF) then
776 >             pref =  pre14 * q_i / 3.0_dp
777               vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
778                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
779                    qzz_j * (3.0_dp*cz2 - 1.0_dp) )
780               vterm2 = pref * rcuti3*( 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 + swi*( vterm1 - vterm2 )
784 <             epot = epot + ( vterm1 - vterm2 )
783 >             vpair = vpair + ( vterm1 - vterm2 )
784 >             epot = epot + sw*( vterm1 - vterm2 )
785              
786               dudx = dudx - (5.0_dp * &
787 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( &
787 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
788                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
789                    qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
790                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
# Line 721 | Line 792 | contains
792                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
793                    qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
794               dudy = dudy - (5.0_dp * &
795 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( &
795 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
796                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
797                    qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
798                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
# Line 729 | Line 800 | contains
800                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
801                    qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
802               dudz = dudz - (5.0_dp * &
803 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( &
803 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
804                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
805                    qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
806                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
# Line 737 | Line 808 | contains
808                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
809                    qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
810              
811 <             dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - &
811 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
812                    rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
813 <             dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - &
813 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
814                    rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
815 <             dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - &
815 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
816                    rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
817              
818 <             duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - &
818 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
819                    rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
820 <             duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - &
820 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
821                    rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
822 <             duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - &
822 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
823                    rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
824              
825 <             duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - &
825 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
826                    rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
827 <             duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - &
827 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
828                    rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
829 <             duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - &
829 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
830                    rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
831          
832            else
833 +             pref =  pre14 * q_i / 3.0_dp
834               vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
835                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
836                    qzz_j * (3.0_dp*cz2 - 1.0_dp))
837 <             vpair = vpair + swi * vterm
838 <             epot = epot + vterm
837 >             vpair = vpair + vterm
838 >             epot = epot + sw*vterm
839              
840 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
840 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
841                    qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
842                    qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
843                    qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
844 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
844 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
845                    qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
846                    qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
847                    qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
848 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
848 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
849                    qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
850                    qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
851                    qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
852              
853 <             dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
854 <             dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
855 <             dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
853 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
854 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
855 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
856              
857 <             duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
858 <             duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
859 <             duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
857 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
858 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
859 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
860              
861 <             duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
862 <             duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
863 <             duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
861 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
862 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
863 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
864            
865            endif
866         endif
# Line 797 | Line 869 | contains
869      if (i_is_Dipole) then
870  
871         if (j_is_Charge) then
872 <
873 <          pref = sw * pre12 * q_j * mu_i
874 <
875 <          if (corrMethod .eq. 1) then
872 >          
873 >          pref = pre12 * q_j * mu_i
874 >          
875 >          if (summationMethod .eq. UNDAMPED_WOLF) then
876               ri2 = riji * riji
877               ri3 = ri2 * riji
878  
879 +             pref = pre12 * q_j * mu_i
880               vterm = pref * ct_i * (ri2 - rcuti2)
881 <             vpair = vpair + swi * vterm
882 <             epot = epot + vterm
881 >             vpair = vpair + vterm
882 >             epot = epot + sw*vterm
883              
884 <             !! this has a + sign in the () because the rij vector is
812 <             !! r_j - r_i and the charge-dipole potential takes the origin
813 <             !! as the point dipole, which is atom j in this case.
814 <            
815 <             dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
884 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
885                    - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
886 <             dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
886 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
887                    - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
888 <             dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
888 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
889                    - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
890              
891 <             duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 )
892 <             duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 )
893 <             duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 )
891 >             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
892 >             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
893 >             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
894  
895 +          elseif (summationMethod .eq. REACTION_FIELD) then
896 +             ri2 = riji * riji
897 +             ri3 = ri2 * riji
898 +
899 +             pref = pre12 * q_j * mu_i
900 +             vterm = pref * ct_i * ( ri2 - preRF2*rij )
901 +             vpair = vpair + vterm
902 +             epot = epot + sw*vterm
903 +            
904 +             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
905 +                  preRF2*uz_i(1) )
906 +             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
907 +                  preRF2*uz_i(2) )
908 +             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
909 +                  preRF2*uz_i(3) )
910 +            
911 +             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
912 +             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
913 +             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
914 +
915            else
916               if (i_is_SplitDipole) then
917                  BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
# Line 836 | Line 925 | contains
925               ri2 = ri * ri
926               ri3 = ri2 * ri
927               sc2 = scale * scale
928 <            
928 >
929 >             pref = pre12 * q_j * mu_i
930               vterm = pref * ct_i * ri2 * scale
931 <             vpair = vpair + swi * vterm
932 <             epot = epot + vterm
931 >             vpair = vpair + vterm
932 >             epot = epot + sw*vterm
933              
934 <             dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
935 <             dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
936 <             dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
934 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
935 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
936 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
937              
938 <             duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale
939 <             duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale
940 <             duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale
938 >             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
939 >             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
940 >             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
941            endif
942         endif
943 <
943 >      
944         if (j_is_Dipole) then
945  
946 <          pref = sw * pre22 * mu_i * mu_j
946 >          if (summationMethod .eq. UNDAMPED_WOLF) then
947 > !!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
948 > !!$
949 > !!$             ri2 = riji * riji
950 > !!$             ri3 = ri2 * riji
951 > !!$             ri4 = ri2 * ri2
952 > !!$
953 > !!$             pref = pre22 * mu_i * mu_j
954 > !!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
955 > !!$             vpair = vpair + vterm
956 > !!$             epot = epot + sw*vterm
957 > !!$            
958 > !!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
959 > !!$            
960 > !!$             dudx = dudx + sw*pref*3.0d0*( &
961 > !!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
962 > !!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
963 > !!$             dudy = dudy + sw*pref*3.0d0*( &
964 > !!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
965 > !!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
966 > !!$             dudz = dudz + sw*pref*3.0d0*( &
967 > !!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
968 > !!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
969 > !!$            
970 > !!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
971 > !!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
972 > !!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
973 > !!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
974 > !!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
975 > !!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
976 > !!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
977 > !!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
978 > !!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
979 > !!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
980 > !!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
981 > !!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
982 >          
983 >          elseif (summationMethod .eq. DAMPED_WOLF) then
984 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
985 >            
986 >             ri2 = riji * riji
987 >             ri3 = ri2 * riji
988 >             ri4 = ri2 * ri2
989 >             sc2 = scale * scale
990 >            
991 >             pref = pre22 * mu_i * mu_j
992 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
993 >             vpair = vpair + vterm
994 >             epot = epot + sw*vterm
995 >            
996 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
997 >            
998 >             dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
999 >             dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1000 >             dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1001 >            
1002 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1003 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1004 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1005 >            
1006 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1007 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1008 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1009 >            
1010 >          elseif (summationMethod .eq. REACTION_FIELD) then
1011 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1012  
858 –          if (corrMethod .eq. 1) then
1013               ri2 = riji * riji
1014               ri3 = ri2 * riji
1015               ri4 = ri2 * ri2
1016  
1017 <             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
1018 <             vpair = vpair + swi * vterm
1019 <             epot = epot + vterm
1017 >             pref = pre22 * mu_i * mu_j
1018 >              
1019 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1020 >                  preRF2*ct_ij )
1021 >             vpair = vpair + vterm
1022 >             epot = epot + sw*vterm
1023              
1024               a1 = 5.0d0 * ct_i * ct_j - ct_ij
1025              
1026 <             dudx = dudx + pref*3.0d0*ri4 &
1027 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - &
1028 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
1029 <             dudy = dudy + pref*3.0d0*ri4 &
1030 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - &
1031 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
875 <             dudz = dudz + pref*3.0d0*ri4 &
876 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - &
877 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
1026 >             dudx = dudx + sw*pref*3.0d0*ri4 &
1027 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1028 >             dudy = dudy + sw*pref*3.0d0*ri4 &
1029 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1030 >             dudz = dudz + sw*pref*3.0d0*ri4 &
1031 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1032              
1033 <             duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) &
1034 <                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
1035 <             duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) &
1036 <                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
1037 <             duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) &
1038 <                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
1039 <             duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) &
1040 <                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
1041 <             duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) &
1042 <                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
1043 <             duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) &
1044 <                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
1033 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1034 >                  - preRF2*uz_j(1))
1035 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1036 >                  - preRF2*uz_j(2))
1037 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1038 >                  - preRF2*uz_j(3))
1039 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1040 >                  - preRF2*uz_i(1))
1041 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1042 >                  - preRF2*uz_i(2))
1043 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1044 >                  - preRF2*uz_i(3))
1045 >
1046            else
892 –            
1047               if (i_is_SplitDipole) then
1048                  if (j_is_SplitDipole) then
1049                     BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
# Line 916 | Line 1070 | contains
1070               ri4 = ri2 * ri2
1071               sc2 = scale * scale
1072              
1073 +             pref = pre22 * mu_i * mu_j
1074               vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1075 <             vpair = vpair + swi * vterm
1076 <             epot = epot + vterm
1075 >             vpair = vpair + vterm
1076 >             epot = epot + sw*vterm
1077              
1078               a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1079              
1080 <             dudx = dudx + pref*3.0d0*ri4*scale &
1081 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1082 <             dudy = dudy + pref*3.0d0*ri4*scale &
1083 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1084 <             dudz = dudz + pref*3.0d0*ri4*scale &
1085 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1080 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1081 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1082 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1083 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1084 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1085 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1086              
1087 <             duduz_i(1) = duduz_i(1) + pref*ri3 &
1088 <                  *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1089 <             duduz_i(2) = duduz_i(2) + pref*ri3 &
1090 <                  *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1091 <             duduz_i(3) = duduz_i(3) + pref*ri3 &
1092 <                  *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1087 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1088 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1089 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1090 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1091 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1092 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1093              
1094 <             duduz_j(1) = duduz_j(1) + pref*ri3 &
1095 <                  *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1096 <             duduz_j(2) = duduz_j(2) + pref*ri3 &
1097 <                  *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1098 <             duduz_j(3) = duduz_j(3) + pref*ri3 &
1099 <                  *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1094 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1095 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1096 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1097 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1098 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1099 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1100            endif
1101         endif
1102      endif
# Line 956 | Line 1111 | contains
1111            cy2 = cy_i * cy_i
1112            cz2 = cz_i * cz_i
1113  
1114 <          pref = sw * pre14 * q_j / 3.0_dp
1115 <
961 <          if (corrMethod .eq. 1) then
1114 >          if (summationMethod .eq. UNDAMPED_WOLF) then
1115 >             pref = pre14 * q_j / 3.0_dp
1116               vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1117                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1118                    qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1119               vterm2 = pref * rcuti3*( 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 <             vpair = vpair + swi * ( vterm1 - vterm2 )
1123 <             epot = epot + ( vterm1 - vterm2 )
1122 >             vpair = vpair + ( vterm1 - vterm2 )
1123 >             epot = epot + sw*( vterm1 - vterm2 )
1124              
1125 <             dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + &
1126 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1125 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1126 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1127                    qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1128                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1129                    qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1130                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1131                    qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1132 <             dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + &
1133 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1132 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1133 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1134                    qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1135                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1136                    qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1137                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1138                    qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1139 <             dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + &
1140 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1139 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1140 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1141                    qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1142                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1143                    qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1144                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1145                    qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1146              
1147 <             dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - &
1147 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1148                    rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1149 <             dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - &
1149 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1150                    rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1151 <             dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - &
1151 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1152                    rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1153              
1154 <             duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - &
1154 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1155                    rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1156 <             duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - &
1156 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1157                    rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1158 <             duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - &
1158 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1159                    rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1160              
1161 <             duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - &
1161 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1162                    rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1163 <             duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - &
1163 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1164                    rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1165 <             duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - &
1165 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1166                    rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1167  
1168            else
1169 +             pref = pre14 * q_j / 3.0_dp
1170               vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1171                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1172                    qzz_i * (3.0_dp*cz2 - 1.0_dp))
1173 <             vpair = vpair + swi * vterm
1174 <             epot = epot + vterm
1173 >             vpair = vpair + vterm
1174 >             epot = epot + sw*vterm
1175              
1176 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
1176 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1177                    qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1178                    qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1179                    qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1180 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
1180 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1181                    qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1182                    qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1183                    qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1184 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
1184 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1185                    qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1186                    qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1187                    qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1188              
1189 <             dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat)
1190 <             dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat)
1191 <             dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat)
1189 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1190 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1191 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1192              
1193 <             duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat)
1194 <             duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat)
1195 <             duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat)
1193 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1194 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1195 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1196              
1197 <             duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat)
1198 <             duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat)
1199 <             duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat)
1197 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1198 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1199 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1200            endif
1201         endif
1202      endif
# Line 1049 | Line 1204 | contains
1204  
1205      if (do_pot) then
1206   #ifdef IS_MPI
1207 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1208 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1207 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1208 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1209   #else
1210         pot = pot + epot
1211   #endif
# Line 1155 | Line 1310 | contains
1310      return
1311    end subroutine doElectrostaticPair
1312  
1158 –  !! calculates the switching functions and their derivatives for a given
1159 –  subroutine calc_switch(r, mu, scale, dscale)
1160 –
1161 –    real (kind=dp), intent(in) :: r, mu
1162 –    real (kind=dp), intent(inout) :: scale, dscale
1163 –    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1164 –
1165 –    ! distances must be in angstroms
1166 –    rl = 2.75d0
1167 –    ru = 3.75d0
1168 –    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1169 –    minRatio = mulow / (mu*mu)
1170 –    scaleVal = 1.0d0 - minRatio
1171 –    
1172 –    if (r.lt.rl) then
1173 –       scale = minRatio
1174 –       dscale = 0.0d0
1175 –    elseif (r.gt.ru) then
1176 –       scale = 1.0d0
1177 –       dscale = 0.0d0
1178 –    else
1179 –       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1180 –                        / ((ru - rl)**3)
1181 –       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1182 –    endif
1183 –        
1184 –    return
1185 –  end subroutine calc_switch
1186 –
1313    subroutine destroyElectrostaticTypes()
1314  
1315      if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1316  
1317    end subroutine destroyElectrostaticTypes
1318  
1319 +  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1320 +    logical, intent(in) :: do_pot
1321 +    integer, intent(in) :: atom1
1322 +    integer :: atid1
1323 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1324 +    real(kind=dp), dimension(3,nLocal) :: t
1325 +    real(kind=dp) :: mu1, c1
1326 +    real(kind=dp) :: preVal, epot, mypot
1327 +    real(kind=dp) :: eix, eiy, eiz
1328 +
1329 +    ! this is a local only array, so we use the local atom type id's:
1330 +    atid1 = atid(atom1)
1331 +
1332 +    if (.not.summationMethodChecked) then
1333 +       call checkSummationMethod()
1334 +    endif
1335 +    
1336 +    if (summationMethod .eq. REACTION_FIELD) then
1337 +       if (ElectrostaticMap(atid1)%is_Dipole) then
1338 +          mu1 = getDipoleMoment(atid1)
1339 +          
1340 +          preVal = pre22 * preRF2 * mu1*mu1
1341 +          mypot = mypot - 0.5d0*preVal
1342 +          
1343 +          ! The self-correction term adds into the reaction field vector
1344 +          
1345 +          eix = preVal * eFrame(3,atom1)
1346 +          eiy = preVal * eFrame(6,atom1)
1347 +          eiz = preVal * eFrame(9,atom1)
1348 +          
1349 +          ! once again, this is self-self, so only the local arrays are needed
1350 +          ! even for MPI jobs:
1351 +          
1352 +          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1353 +               eFrame(9,atom1)*eiy
1354 +          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1355 +               eFrame(3,atom1)*eiz
1356 +          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1357 +               eFrame(6,atom1)*eix
1358 +          
1359 +       endif
1360 +
1361 +    elseif (summationMethod .eq. UNDAMPED_WOLF) then
1362 +       if (ElectrostaticMap(atid1)%is_Charge) then
1363 +          c1 = getCharge(atid1)
1364 +          
1365 +          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1366 +       endif
1367 +      
1368 +    elseif (summationMethod .eq. DAMPED_WOLF) then
1369 +       if (ElectrostaticMap(atid1)%is_Charge) then
1370 +          c1 = getCharge(atid1)
1371 +          
1372 +          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1373 +               dampingAlpha*invRootPi) * c1 * c1      
1374 +       endif
1375 +    endif
1376 +    
1377 +    return
1378 +  end subroutine self_self
1379 +
1380 +  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1381 +       f, t, do_pot)
1382 +    logical, intent(in) :: do_pot
1383 +    integer, intent(in) :: atom1
1384 +    integer, intent(in) :: atom2
1385 +    logical :: i_is_Charge, j_is_Charge
1386 +    logical :: i_is_Dipole, j_is_Dipole
1387 +    integer :: atid1
1388 +    integer :: atid2
1389 +    real(kind=dp), intent(in) :: rij
1390 +    real(kind=dp), intent(in) :: sw
1391 +    real(kind=dp), intent(in), dimension(3) :: d
1392 +    real(kind=dp), intent(inout) :: vpair
1393 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1394 +    real(kind=dp), dimension(3,nLocal) :: f
1395 +    real(kind=dp), dimension(3,nLocal) :: t
1396 +    real (kind = dp), dimension(3) :: duduz_i
1397 +    real (kind = dp), dimension(3) :: duduz_j
1398 +    real (kind = dp), dimension(3) :: uz_i
1399 +    real (kind = dp), dimension(3) :: uz_j
1400 +    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1401 +    real(kind=dp) :: xhat, yhat, zhat
1402 +    real(kind=dp) :: ct_i, ct_j
1403 +    real(kind=dp) :: ri2, ri3, riji, vterm
1404 +    real(kind=dp) :: pref, preVal, rfVal, myPot
1405 +    real(kind=dp) :: dudx, dudy, dudz, dudr
1406 +
1407 +    if (.not.summationMethodChecked) then
1408 +       call checkSummationMethod()
1409 +    endif
1410 +
1411 +    dudx = 0.0d0
1412 +    dudy = 0.0d0
1413 +    dudz = 0.0d0
1414 +
1415 +    riji = 1.0d0/rij
1416 +
1417 +    xhat = d(1) * riji
1418 +    yhat = d(2) * riji
1419 +    zhat = d(3) * riji
1420 +
1421 +    ! this is a local only array, so we use the local atom type id's:
1422 +    atid1 = atid(atom1)
1423 +    atid2 = atid(atom2)
1424 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1425 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1426 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1427 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1428 +
1429 +    if (i_is_Charge.and.j_is_Charge) then
1430 +       q_i = ElectrostaticMap(atid1)%charge
1431 +       q_j = ElectrostaticMap(atid2)%charge
1432 +      
1433 +       preVal = pre11 * q_i * q_j
1434 +       rfVal = preRF*rij*rij
1435 +       vterm = preVal * rfVal
1436 +      
1437 +       myPot = myPot + sw*vterm
1438 +      
1439 +       dudr  = sw*preVal * 2.0d0*rfVal*riji
1440 +      
1441 +       dudx = dudx + dudr * xhat
1442 +       dudy = dudy + dudr * yhat
1443 +       dudz = dudz + dudr * zhat
1444 +      
1445 +    elseif (i_is_Charge.and.j_is_Dipole) then
1446 +       q_i = ElectrostaticMap(atid1)%charge
1447 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1448 +       uz_j(1) = eFrame(3,atom2)
1449 +       uz_j(2) = eFrame(6,atom2)
1450 +       uz_j(3) = eFrame(9,atom2)
1451 +       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1452 +      
1453 +       ri2 = riji * riji
1454 +       ri3 = ri2 * riji
1455 +      
1456 +       pref = pre12 * q_i * mu_j
1457 +       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1458 +       myPot = myPot + sw*vterm
1459 +      
1460 +       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1461 +            - preRF2*uz_j(1) )
1462 +       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1463 +            - preRF2*uz_j(2) )
1464 +       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1465 +            - preRF2*uz_j(3) )
1466 +      
1467 +       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1468 +       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1469 +       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1470 +      
1471 +    elseif (i_is_Dipole.and.j_is_Charge) then
1472 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1473 +       q_j = ElectrostaticMap(atid2)%charge
1474 +       uz_i(1) = eFrame(3,atom1)
1475 +       uz_i(2) = eFrame(6,atom1)
1476 +       uz_i(3) = eFrame(9,atom1)
1477 +       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1478 +      
1479 +       ri2 = riji * riji
1480 +       ri3 = ri2 * riji
1481 +      
1482 +       pref = pre12 * q_j * mu_i
1483 +       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1484 +       myPot = myPot + sw*vterm
1485 +      
1486 +       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1487 +            - preRF2*uz_i(1) )
1488 +       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1489 +            - preRF2*uz_i(2) )
1490 +       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1491 +            - preRF2*uz_i(3) )
1492 +      
1493 +       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1494 +       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1495 +       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1496 +      
1497 +    endif
1498 +      
1499 +
1500 +    ! accumulate the forces and torques resulting from the self term
1501 +    f(1,atom1) = f(1,atom1) + dudx
1502 +    f(2,atom1) = f(2,atom1) + dudy
1503 +    f(3,atom1) = f(3,atom1) + dudz
1504 +    
1505 +    f(1,atom2) = f(1,atom2) - dudx
1506 +    f(2,atom2) = f(2,atom2) - dudy
1507 +    f(3,atom2) = f(3,atom2) - dudz
1508 +    
1509 +    if (i_is_Dipole) then
1510 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1511 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1512 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1513 +    elseif (j_is_Dipole) then
1514 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1515 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1516 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1517 +    endif
1518 +
1519 +    return
1520 +  end subroutine rf_self_excludes
1521 +
1522   end module electrostatic_module

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