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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2229 by chrisfen, Tue May 17 22:35:01 2005 UTC vs.
Revision 2439 by chrisfen, Tue Nov 15 19:42:22 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 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
62 +
63 +
64    !! these prefactors convert the multipole interactions into kcal / mol
65    !! all were computed assuming distances are measured in angstroms
66    !! Charge-Charge, assuming charges are measured in electrons
# Line 68 | Line 75 | module electrostatic_module
75    !! This unit is also known affectionately as an esu centi-barn.
76    real(kind=dp), parameter :: pre14 = 69.13373_dp
77  
78 +  !! variables to handle different summation methods for long-range
79 +  !! electrostatics:
80 +  integer, save :: summationMethod = NONE
81 +  integer, save :: screeningMethod = UNDAMPED
82 +  logical, save :: summationMethodChecked = .false.
83 +  real(kind=DP), save :: defaultCutoff = 0.0_DP
84 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85 +  logical, save :: haveDefaultCutoff = .false.
86 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
87 +  real(kind=DP), save :: alpha2 = 0.0_DP
88 +  logical, save :: haveDampingAlpha = .false.
89 +  real(kind=DP), save :: dielectric = 1.0_DP
90 +  logical, save :: haveDielectric = .false.
91 +  real(kind=DP), save :: constEXP = 0.0_DP
92 +  real(kind=dp), save :: rcuti = 0.0_DP
93 +  real(kind=dp), save :: rcuti2 = 0.0_DP
94 +  real(kind=dp), save :: rcuti3 = 0.0_DP
95 +  real(kind=dp), save :: rcuti4 = 0.0_DP
96 +  real(kind=dp), save :: alphaPi = 0.0_DP
97 +  real(kind=dp), save :: invRootPi = 0.0_DP
98 +  real(kind=dp), save :: rrf = 1.0_DP
99 +  real(kind=dp), save :: rt = 1.0_DP
100 +  real(kind=dp), save :: rrfsq = 1.0_DP
101 +  real(kind=dp), save :: preRF = 0.0_DP
102 +  real(kind=dp), save :: preRF2 = 0.0_DP
103 +  real(kind=dp), save :: f0 = 1.0_DP
104 +  real(kind=dp), save :: f1 = 1.0_DP
105 +  real(kind=dp), save :: f2 = 0.0_DP
106 +  real(kind=dp), save :: f0c = 1.0_DP
107 +  real(kind=dp), save :: f1c = 1.0_DP
108 +  real(kind=dp), save :: f2c = 0.0_DP
109 +
110 + #ifdef __IFC
111 + ! error function for ifc version > 7.
112 +  double precision, external :: derfc
113 + #endif
114 +  
115 +  public :: setElectrostaticSummationMethod
116 +  public :: setScreeningMethod
117 +  public :: setElectrostaticCutoffRadius
118 +  public :: setDampingAlpha
119 +  public :: setReactionFieldDielectric
120    public :: newElectrostaticType
121    public :: setCharge
122    public :: setDipoleMoment
# Line 76 | Line 125 | module electrostatic_module
125    public :: doElectrostaticPair
126    public :: getCharge
127    public :: getDipoleMoment
79 –  public :: pre22
128    public :: destroyElectrostaticTypes
129 +  public :: self_self
130 +  public :: rf_self_excludes
131  
132    type :: Electrostatic
133       integer :: c_ident
# Line 95 | Line 145 | contains
145    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
146  
147   contains
148 +
149 +  subroutine setElectrostaticSummationMethod(the_ESM)
150 +    integer, intent(in) :: the_ESM    
151  
152 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
153 +       call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
154 +    endif
155 +
156 +    summationMethod = the_ESM
157 +
158 +  end subroutine setElectrostaticSummationMethod
159 +
160 +  subroutine setScreeningMethod(the_SM)
161 +    integer, intent(in) :: the_SM    
162 +    screeningMethod = the_SM
163 +  end subroutine setScreeningMethod
164 +
165 +  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
166 +    real(kind=dp), intent(in) :: thisRcut
167 +    real(kind=dp), intent(in) :: thisRsw
168 +    defaultCutoff = thisRcut
169 +    rrf = defaultCutoff
170 +    rt = thisRsw
171 +    haveDefaultCutoff = .true.
172 +  end subroutine setElectrostaticCutoffRadius
173 +
174 +  subroutine setDampingAlpha(thisAlpha)
175 +    real(kind=dp), intent(in) :: thisAlpha
176 +    dampingAlpha = thisAlpha
177 +    alpha2 = dampingAlpha*dampingAlpha
178 +    haveDampingAlpha = .true.
179 +  end subroutine setDampingAlpha
180 +  
181 +  subroutine setReactionFieldDielectric(thisDielectric)
182 +    real(kind=dp), intent(in) :: thisDielectric
183 +    dielectric = thisDielectric
184 +    haveDielectric = .true.
185 +  end subroutine setReactionFieldDielectric
186 +
187    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
188         is_SplitDipole, is_Quadrupole, is_Tap, status)
189  
# Line 305 | Line 393 | contains
393  
394      dm = ElectrostaticMap(atid)%dipole_moment
395    end function getDipoleMoment
396 +
397 +  subroutine checkSummationMethod()
398 +
399 +    if (.not.haveDefaultCutoff) then
400 +       call handleError("checkSummationMethod", "no Default Cutoff set!")
401 +    endif
402 +
403 +    rcuti = 1.0d0 / defaultCutoff
404 +    rcuti2 = rcuti*rcuti
405 +    rcuti3 = rcuti2*rcuti
406 +    rcuti4 = rcuti2*rcuti2
407 +
408 +    if (screeningMethod .eq. DAMPED) then
409 +       if (.not.haveDampingAlpha) then
410 +          call handleError("checkSummationMethod", "no Damping Alpha set!")
411 +       endif
412 +      
413 +       if (.not.haveDefaultCutoff) then
414 +          call handleError("checkSummationMethod", "no Default Cutoff set!")
415 +       endif
416  
417 +       constEXP = exp(-alpha2*defaultCutoff*defaultCutoff)
418 +       invRootPi = 0.56418958354775628695d0
419 +       alphaPi = 2.0d0*dampingAlpha*invRootPi
420 +       f0c = derfc(dampingAlpha*defaultCutoff)
421 +       f1c = alphaPi*defaultCutoff*constEXP + f0c
422 +       f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2
423 +
424 +    endif
425 +
426 +    if (summationMethod .eq. REACTION_FIELD) then
427 +       if (haveDielectric) then
428 +          defaultCutoff2 = defaultCutoff*defaultCutoff
429 +          preRF = (dielectric-1.0d0) / &
430 +               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
431 +          preRF2 = 2.0d0*preRF
432 +       else
433 +          call handleError("checkSummationMethod", "Dielectric not set")
434 +       endif
435 +      
436 +    endif
437 +
438 +    summationMethodChecked = .true.
439 +  end subroutine checkSummationMethod
440 +
441 +
442    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
443         vpair, fpair, pot, eFrame, f, t, do_pot)
444  
# Line 317 | Line 450 | contains
450      real(kind=dp), intent(in) :: rij, r2, sw
451      real(kind=dp), intent(in), dimension(3) :: d
452      real(kind=dp), intent(inout) :: vpair
453 <    real(kind=dp), intent(inout), dimension(3) :: fpair
453 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
454  
455      real( kind = dp ) :: pot
456      real( kind = dp ), dimension(9,nLocal) :: eFrame
457      real( kind = dp ), dimension(3,nLocal) :: f
458 +    real( kind = dp ), dimension(3,nLocal) :: felec
459      real( kind = dp ), dimension(3,nLocal) :: t
460  
461      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
# Line 339 | Line 473 | contains
473      real (kind=dp) :: cx_i, cy_i, cz_i
474      real (kind=dp) :: cx_j, cy_j, cz_j
475      real (kind=dp) :: cx2, cy2, cz2
476 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
476 >    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
477      real (kind=dp) :: riji, ri, ri2, ri3, ri4
478 <    real (kind=dp) :: pref, vterm, epot, dudr    
478 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
479      real (kind=dp) :: xhat, yhat, zhat
480      real (kind=dp) :: dudx, dudy, dudz
481 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
481 >    real (kind=dp) :: scale, sc2, bigR
482 >    real (kind=dp) :: varEXP
483 >    real (kind=dp) :: pot_term
484 >    real (kind=dp) :: preVal, rfVal
485  
486      if (.not.allocated(ElectrostaticMap)) then
487         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
488         return
489      end if
490  
491 +    if (.not.summationMethodChecked) then
492 +       call checkSummationMethod()
493 +    endif
494 +
495   #ifdef IS_MPI
496      me1 = atid_Row(atom1)
497      me2 = atid_Col(atom2)
# Line 359 | Line 500 | contains
500      me2 = atid(atom2)
501   #endif
502  
503 + !!$    if (rij .ge. defaultCutoff) then
504 + !!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
505 + !!$    endif
506 +
507      !! some variables we'll need independent of electrostatic type:
508  
509      riji = 1.0d0 / rij
510 <
510 >  
511      xhat = d(1) * riji
512      yhat = d(2) * riji
513      zhat = d(3) * riji
# Line 484 | Line 629 | contains
629         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
630         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
631      endif
632 <    
488 <    switcher = 1.0d0
489 <    dswitcher = 0.0d0
490 < !    if (j_is_Tap .and. i_is_Tap) then
491 < !      call calc_switch(rij, mu_i, switcher, dswitcher)
492 < !    endif
493 <
632 >  
633      epot = 0.0_dp
634      dudx = 0.0_dp
635      dudy = 0.0_dp
# Line 507 | Line 646 | contains
646      if (i_is_Charge) then
647  
648         if (j_is_Charge) then
649 +          if (screeningMethod .eq. DAMPED) then
650 +             f0 = derfc(dampingAlpha*rij)
651 +             varEXP = exp(-alpha2*rij*rij)
652 +             f1 = alphaPi*rij*varEXP + f0
653 +          endif
654  
655 <          vterm = pre11 * q_i * q_j * riji
655 >          preVal = pre11 * q_i * q_j
656 >
657 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
658 >             vterm = preVal * (riji*f0 - rcuti*f0c)
659 >            
660 >             dudr  = -sw * preVal * riji * riji * f1
661 >  
662 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
663 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
664 >                  f1c*rcuti2*(rij-defaultCutoff) )
665 >            
666 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
667 >  
668 >          elseif (summationMethod .eq. REACTION_FIELD) then
669 >             rfVal = preRF*rij*rij
670 >             vterm = preVal * ( riji + rfVal )
671 >            
672 >             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
673 >  
674 >          else
675 >             vterm = preVal * riji*f0
676 >            
677 >             dudr  = - sw * preVal * riji*riji*f1
678 >  
679 >          endif
680 >
681            vpair = vpair + vterm
682            epot = epot + sw*vterm
683  
515 –          dudr  = - sw * vterm * riji
516 –
684            dudx = dudx + dudr * xhat
685            dudy = dudy + dudr * yhat
686            dudz = dudz + dudr * zhat
# Line 522 | Line 689 | contains
689  
690         if (j_is_Dipole) then
691  
692 <          if (j_is_SplitDipole) then
526 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
527 <             ri = 1.0_dp / BigR
528 <             scale = rij * ri
529 <          else
530 <             ri = riji
531 <             scale = 1.0_dp
532 <          endif
692 >          pref = pre12 * q_i * mu_j
693  
694 <          ri2 = ri * ri
695 <          ri3 = ri2 * ri
696 <          sc2 = scale * scale
694 >          if (summationMethod .eq. REACTION_FIELD) then
695 >             ri2 = riji * riji
696 >             ri3 = ri2 * riji
697 >    
698 >             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
699 >             vpair = vpair + vterm
700 >             epot = epot + sw*vterm
701 >            
702 >             !! this has a + sign in the () because the rij vector is
703 >             !! r_j - r_i and the charge-dipole potential takes the origin
704 >             !! as the point dipole, which is atom j in this case.
705 >            
706 >             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
707 >                                     preRF2*uz_j(1) )
708 >             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
709 >                                     preRF2*uz_j(2) )
710 >             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
711 >                                     preRF2*uz_j(3) )        
712 >             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
713 >             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
714 >             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
715  
716 <          pref = pre12 * q_i * mu_j
717 <          vterm = - pref * ct_j * ri2 * scale
718 <          vpair = vpair + vterm
719 <          epot = epot + sw * vterm
716 >          else
717 >             if (j_is_SplitDipole) then
718 >                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
719 >                ri = 1.0_dp / BigR
720 >                scale = rij * ri
721 >             else
722 >                ri = riji
723 >                scale = 1.0_dp
724 >             endif
725 >            
726 >             ri2 = ri * ri
727 >             ri3 = ri2 * ri
728 >             sc2 = scale * scale
729  
730 <          !! this has a + sign in the () because the rij vector is
731 <          !! r_j - r_i and the charge-dipole potential takes the origin
732 <          !! as the point dipole, which is atom j in this case.
730 >             vterm = - pref * ct_j * ri2 * scale
731 >             vpair = vpair + vterm
732 >             epot = epot + sw*vterm
733 >            
734 >             !! this has a + sign in the () because the rij vector is
735 >             !! r_j - r_i and the charge-dipole potential takes the origin
736 >             !! as the point dipole, which is atom j in this case.
737 >            
738 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
739 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
740 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
741 >            
742 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
743 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
744 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
745  
746 <          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
548 <          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
549 <          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
550 <
551 <          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
552 <          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
553 <          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
554 <
746 >          endif
747         endif
748  
749         if (j_is_Quadrupole) then
# Line 562 | Line 754 | contains
754            cy2 = cy_j * cy_j
755            cz2 = cz_j * cz_j
756  
565 –
757            pref =  pre14 * q_i / 3.0_dp
758            vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
759                 qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
760                 qzz_j * (3.0_dp*cz2 - 1.0_dp))
761            vpair = vpair + vterm
762 <          epot = epot + sw * vterm
763 <
764 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
762 >          epot = epot + sw*vterm
763 >          
764 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
765                 qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
766                 qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
767                 qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
768 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
768 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
769                 qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
770                 qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
771                 qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
772 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
772 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
773                 qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
774                 qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
775                 qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
776 <
777 <          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
778 <          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
779 <          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
780 <
781 <          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
782 <          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
783 <          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
784 <
785 <          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
786 <          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
787 <          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
776 >          
777 >          dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
778 >          dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
779 >          dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
780 >          
781 >          duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
782 >          duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
783 >          duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
784 >          
785 >          duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
786 >          duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
787 >          duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
788 >          
789         endif
598 –
790      endif
791 <
791 >    
792      if (i_is_Dipole) then
793  
794         if (j_is_Charge) then
795 <
605 <          if (i_is_SplitDipole) then
606 <             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
607 <             ri = 1.0_dp / BigR
608 <             scale = rij * ri
609 <          else
610 <             ri = riji
611 <             scale = 1.0_dp
612 <          endif
613 <
614 <          ri2 = ri * ri
615 <          ri3 = ri2 * ri
616 <          sc2 = scale * scale
617 <
795 >          
796            pref = pre12 * q_j * mu_i
797 <          vterm = pref * ct_i * ri2 * scale
798 <          vpair = vpair + vterm
799 <          epot = epot + sw * vterm
797 >          
798 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
799 >             ri2 = riji * riji
800 >             ri3 = ri2 * riji
801 >            
802 >             pot_term = ri2 - rcuti2
803 >             vterm = pref * ct_i * pot_term
804 >             vpair = vpair + vterm
805 >             epot = epot + sw*vterm
806 >            
807 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) )
808 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) )
809 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) )
810 >            
811 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
812 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
813 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
814  
815 <          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
816 <          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
817 <          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
815 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
816 >             ri2 = riji * riji
817 >             ri3 = ri2 * riji
818  
819 <          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
820 <          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
821 <          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
822 <       endif
819 >             pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff )
820 >             vterm = pref * ct_i * pot_term
821 >             vpair = vpair + vterm
822 >             epot = epot + sw*vterm
823 >            
824 >             dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) )
825 >             dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) )
826 >             dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) )
827 >            
828 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
829 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
830 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
831  
832 <       if (j_is_Dipole) then
832 >          elseif (summationMethod .eq. REACTION_FIELD) then
833 >             ri2 = riji * riji
834 >             ri3 = ri2 * riji
835  
836 <          if (i_is_SplitDipole) then
837 <             if (j_is_SplitDipole) then
838 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
839 <             else
840 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
841 <             endif
842 <             ri = 1.0_dp / BigR
843 <             scale = rij * ri                
836 >             vterm = pref * ct_i * ( ri2 - preRF2*rij )
837 >             vpair = vpair + vterm
838 >             epot = epot + sw*vterm
839 >            
840 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
841 >                  preRF2*uz_i(1) )
842 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
843 >                  preRF2*uz_i(2) )
844 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
845 >                  preRF2*uz_i(3) )
846 >            
847 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
848 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
849 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
850 >
851            else
852 <             if (j_is_SplitDipole) then
853 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
852 >             if (i_is_SplitDipole) then
853 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
854                  ri = 1.0_dp / BigR
855 <                scale = rij * ri                            
856 <             else                
855 >                scale = rij * ri
856 >             else
857                  ri = riji
858                  scale = 1.0_dp
859               endif
860 <          endif
860 >            
861 >             ri2 = ri * ri
862 >             ri3 = ri2 * ri
863 >             sc2 = scale * scale
864  
865 +             vterm = pref * ct_i * ri2 * scale
866 +             vpair = vpair + vterm
867 +             epot = epot + sw*vterm
868 +            
869 +             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
870 +             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
871 +             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
872 +            
873 +             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
874 +             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
875 +             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
876 +          endif
877 +       endif
878 +      
879 +       if (j_is_Dipole) then
880            ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
881 <
882 <          ri2 = ri * ri
883 <          ri3 = ri2 * ri
881 >          
882 >          ri2 = riji * riji
883 >          ri3 = ri2 * riji
884            ri4 = ri2 * ri2
885 <          sc2 = scale * scale
659 <
885 >          
886            pref = pre22 * mu_i * mu_j
661 –          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
662 –          vpair = vpair + vterm
663 –          epot = epot + sw * vterm
887  
888 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
888 >          if (summationMethod .eq. REACTION_FIELD) then
889 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
890 >                  preRF2*ct_ij )
891 >             vpair = vpair + vterm
892 >             epot = epot + sw*vterm
893 >            
894 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
895 >            
896 >             dudx = dudx + sw*pref*3.0d0*ri4 &
897 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
898 >             dudy = dudy + sw*pref*3.0d0*ri4 &
899 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
900 >             dudz = dudz + sw*pref*3.0d0*ri4 &
901 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
902 >            
903 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
904 >                  - preRF2*uz_j(1))
905 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
906 >                  - preRF2*uz_j(2))
907 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
908 >                  - preRF2*uz_j(3))
909 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
910 >                  - preRF2*uz_i(1))
911 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
912 >                  - preRF2*uz_i(2))
913 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
914 >                  - preRF2*uz_i(3))
915  
916 <          dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale &
917 <                         *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher
918 <          dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale &
919 <                         *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher
920 <          dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale &
921 <                         *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher
916 >          else
917 >             if (i_is_SplitDipole) then
918 >                if (j_is_SplitDipole) then
919 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
920 >                else
921 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
922 >                endif
923 >                ri = 1.0_dp / BigR
924 >                scale = rij * ri                
925 >             else
926 >                if (j_is_SplitDipole) then
927 >                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
928 >                   ri = 1.0_dp / BigR
929 >                   scale = rij * ri                            
930 >                else                
931 >                   ri = riji
932 >                   scale = 1.0_dp
933 >                endif
934 >             endif
935 >            
936 >             sc2 = scale * scale
937  
938 <          duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 &
939 <                                     *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
940 <          duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 &
941 <                                     *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
942 <          duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 &
943 <                                     *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
944 <
945 <          duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 &
946 <                                     *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
947 <          duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 &
948 <                                     *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
949 <          duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 &
950 <                                     *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
938 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
939 >             vpair = vpair + vterm
940 >             epot = epot + sw*vterm
941 >            
942 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
943 >            
944 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
945 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
946 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
947 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
948 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
949 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
950 >            
951 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
952 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
953 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
954 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
955 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
956 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
957 >            
958 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
959 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
960 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
961 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
962 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
963 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
964 >          endif
965         endif
688 –
966      endif
967  
968      if (i_is_Quadrupole) then
969         if (j_is_Charge) then
693 –
970            ri2 = riji * riji
971            ri3 = ri2 * riji
972            ri4 = ri2 * ri2
# Line 703 | Line 979 | contains
979                 qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
980                 qzz_i * (3.0_dp*cz2 - 1.0_dp))
981            vpair = vpair + vterm
982 <          epot = epot + sw * vterm
983 <
984 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
982 >          epot = epot + sw*vterm
983 >          
984 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
985                 qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
986                 qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
987                 qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
988 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
988 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
989                 qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
990                 qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
991                 qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
992 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
992 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
993                 qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
994                 qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
995                 qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
996 +          
997 +          dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
998 +          dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
999 +          dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1000 +          
1001 +          duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1002 +          duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1003 +          duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1004 +          
1005 +          duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1006 +          duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1007 +          duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1008  
721 –          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
722 –          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
723 –          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
724 –
725 –          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
726 –          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
727 –          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
728 –
729 –          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
730 –          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
731 –          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
1009         endif
1010      endif
1011  
1012  
1013      if (do_pot) then
1014   #ifdef IS_MPI
1015 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1016 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1015 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1016 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1017   #else
1018         pot = pot + epot
1019   #endif
# Line 841 | Line 1118 | contains
1118      return
1119    end subroutine doElectrostaticPair
1120  
844 –  !! calculates the switching functions and their derivatives for a given
845 –  subroutine calc_switch(r, mu, scale, dscale)
846 –
847 –    real (kind=dp), intent(in) :: r, mu
848 –    real (kind=dp), intent(inout) :: scale, dscale
849 –    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
850 –
851 –    ! distances must be in angstroms
852 –    rl = 2.75d0
853 –    ru = 2.85d0
854 –    mulow = 3.3856d0 ! 1.84 * 1.84
855 –    minRatio = mulow / (mu*mu)
856 –    scaleVal = 1.0d0 - minRatio
857 –    
858 –    if (r.lt.rl) then
859 –       scale = minRatio
860 –       dscale = 0.0d0
861 –    elseif (r.gt.ru) then
862 –       scale = 1.0d0
863 –       dscale = 0.0d0
864 –    else
865 –       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
866 –                        / ((ru - rl)**3)
867 –       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
868 –    endif
869 –        
870 –    return
871 –  end subroutine calc_switch
872 –
1121    subroutine destroyElectrostaticTypes()
1122  
1123      if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1124  
1125    end subroutine destroyElectrostaticTypes
1126  
1127 +  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1128 +    logical, intent(in) :: do_pot
1129 +    integer, intent(in) :: atom1
1130 +    integer :: atid1
1131 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1132 +    real(kind=dp), dimension(3,nLocal) :: t
1133 +    real(kind=dp) :: mu1, c1
1134 +    real(kind=dp) :: preVal, epot, mypot
1135 +    real(kind=dp) :: eix, eiy, eiz
1136 +
1137 +    ! this is a local only array, so we use the local atom type id's:
1138 +    atid1 = atid(atom1)
1139 +
1140 +    if (.not.summationMethodChecked) then
1141 +       call checkSummationMethod()
1142 +    endif
1143 +    
1144 +    if (summationMethod .eq. REACTION_FIELD) then
1145 +       if (ElectrostaticMap(atid1)%is_Dipole) then
1146 +          mu1 = getDipoleMoment(atid1)
1147 +          
1148 +          preVal = pre22 * preRF2 * mu1*mu1
1149 +          mypot = mypot - 0.5d0*preVal
1150 +          
1151 +          ! The self-correction term adds into the reaction field vector
1152 +          
1153 +          eix = preVal * eFrame(3,atom1)
1154 +          eiy = preVal * eFrame(6,atom1)
1155 +          eiz = preVal * eFrame(9,atom1)
1156 +          
1157 +          ! once again, this is self-self, so only the local arrays are needed
1158 +          ! even for MPI jobs:
1159 +          
1160 +          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1161 +               eFrame(9,atom1)*eiy
1162 +          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1163 +               eFrame(3,atom1)*eiz
1164 +          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1165 +               eFrame(6,atom1)*eix
1166 +          
1167 +       endif
1168 +
1169 +    elseif (summationMethod .eq. SHIFTED_FORCE) then
1170 +       if (ElectrostaticMap(atid1)%is_Charge) then
1171 +          c1 = getCharge(atid1)
1172 +          
1173 +          if (screeningMethod .eq. DAMPED) then
1174 +             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1175 +                  dampingAlpha*invRootPi) * c1 * c1    
1176 +            
1177 +          else            
1178 +             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1179 +            
1180 +          endif
1181 +       endif
1182 +    endif
1183 +    
1184 +    return
1185 +  end subroutine self_self
1186 +
1187 +  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1188 +       f, t, do_pot)
1189 +    logical, intent(in) :: do_pot
1190 +    integer, intent(in) :: atom1
1191 +    integer, intent(in) :: atom2
1192 +    logical :: i_is_Charge, j_is_Charge
1193 +    logical :: i_is_Dipole, j_is_Dipole
1194 +    integer :: atid1
1195 +    integer :: atid2
1196 +    real(kind=dp), intent(in) :: rij
1197 +    real(kind=dp), intent(in) :: sw
1198 +    real(kind=dp), intent(in), dimension(3) :: d
1199 +    real(kind=dp), intent(inout) :: vpair
1200 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1201 +    real(kind=dp), dimension(3,nLocal) :: f
1202 +    real(kind=dp), dimension(3,nLocal) :: t
1203 +    real (kind = dp), dimension(3) :: duduz_i
1204 +    real (kind = dp), dimension(3) :: duduz_j
1205 +    real (kind = dp), dimension(3) :: uz_i
1206 +    real (kind = dp), dimension(3) :: uz_j
1207 +    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1208 +    real(kind=dp) :: xhat, yhat, zhat
1209 +    real(kind=dp) :: ct_i, ct_j
1210 +    real(kind=dp) :: ri2, ri3, riji, vterm
1211 +    real(kind=dp) :: pref, preVal, rfVal, myPot
1212 +    real(kind=dp) :: dudx, dudy, dudz, dudr
1213 +
1214 +    if (.not.summationMethodChecked) then
1215 +       call checkSummationMethod()
1216 +    endif
1217 +
1218 +    dudx = 0.0d0
1219 +    dudy = 0.0d0
1220 +    dudz = 0.0d0
1221 +
1222 +    riji = 1.0d0/rij
1223 +
1224 +    xhat = d(1) * riji
1225 +    yhat = d(2) * riji
1226 +    zhat = d(3) * riji
1227 +
1228 +    ! this is a local only array, so we use the local atom type id's:
1229 +    atid1 = atid(atom1)
1230 +    atid2 = atid(atom2)
1231 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1232 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1233 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1234 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1235 +
1236 +    if (i_is_Charge.and.j_is_Charge) then
1237 +       q_i = ElectrostaticMap(atid1)%charge
1238 +       q_j = ElectrostaticMap(atid2)%charge
1239 +      
1240 +       preVal = pre11 * q_i * q_j
1241 +       rfVal = preRF*rij*rij
1242 +       vterm = preVal * rfVal
1243 +      
1244 +       myPot = myPot + sw*vterm
1245 +      
1246 +       dudr  = sw*preVal * 2.0d0*rfVal*riji
1247 +      
1248 +       dudx = dudx + dudr * xhat
1249 +       dudy = dudy + dudr * yhat
1250 +       dudz = dudz + dudr * zhat
1251 +      
1252 +    elseif (i_is_Charge.and.j_is_Dipole) then
1253 +       q_i = ElectrostaticMap(atid1)%charge
1254 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1255 +       uz_j(1) = eFrame(3,atom2)
1256 +       uz_j(2) = eFrame(6,atom2)
1257 +       uz_j(3) = eFrame(9,atom2)
1258 +       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1259 +      
1260 +       ri2 = riji * riji
1261 +       ri3 = ri2 * riji
1262 +      
1263 +       pref = pre12 * q_i * mu_j
1264 +       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1265 +       myPot = myPot + sw*vterm
1266 +      
1267 +       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1268 +            - preRF2*uz_j(1) )
1269 +       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1270 +            - preRF2*uz_j(2) )
1271 +       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1272 +            - preRF2*uz_j(3) )
1273 +      
1274 +       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1275 +       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1276 +       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1277 +      
1278 +    elseif (i_is_Dipole.and.j_is_Charge) then
1279 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1280 +       q_j = ElectrostaticMap(atid2)%charge
1281 +       uz_i(1) = eFrame(3,atom1)
1282 +       uz_i(2) = eFrame(6,atom1)
1283 +       uz_i(3) = eFrame(9,atom1)
1284 +       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1285 +      
1286 +       ri2 = riji * riji
1287 +       ri3 = ri2 * riji
1288 +      
1289 +       pref = pre12 * q_j * mu_i
1290 +       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1291 +       myPot = myPot + sw*vterm
1292 +      
1293 +       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1294 +            - preRF2*uz_i(1) )
1295 +       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1296 +            - preRF2*uz_i(2) )
1297 +       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1298 +            - preRF2*uz_i(3) )
1299 +      
1300 +       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1301 +       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1302 +       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1303 +      
1304 +    endif
1305 +      
1306 +
1307 +    ! accumulate the forces and torques resulting from the self term
1308 +    f(1,atom1) = f(1,atom1) + dudx
1309 +    f(2,atom1) = f(2,atom1) + dudy
1310 +    f(3,atom1) = f(3,atom1) + dudz
1311 +    
1312 +    f(1,atom2) = f(1,atom2) - dudx
1313 +    f(2,atom2) = f(2,atom2) - dudy
1314 +    f(3,atom2) = f(3,atom2) - dudz
1315 +    
1316 +    if (i_is_Dipole) then
1317 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1318 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1319 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1320 +    elseif (j_is_Dipole) then
1321 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1322 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1323 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1324 +    endif
1325 +
1326 +    return
1327 +  end subroutine rf_self_excludes
1328 +
1329   end module electrostatic_module

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