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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2162 by chrisfen, Mon Apr 11 20:19:22 2005 UTC vs.
Revision 2394 by chrisfen, Sun Oct 23 21:08:08 2005 UTC

# Line 40 | Line 40 | module electrostatic_module
40   !!
41  
42   module electrostatic_module
43 <  
43 >
44    use force_globals
45    use definitions
46    use atype_module
# Line 54 | Line 54 | module electrostatic_module
54  
55    PRIVATE
56  
57 +
58 + #define __FORTRAN90
59 + #include "UseTheForce/DarkSide/fInteractionMap.h"
60 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61 +
62 +
63    !! these prefactors convert the multipole interactions into kcal / mol
64    !! all were computed assuming distances are measured in angstroms
65    !! Charge-Charge, assuming charges are measured in electrons
# Line 68 | Line 74 | module electrostatic_module
74    !! This unit is also known affectionately as an esu centi-barn.
75    real(kind=dp), parameter :: pre14 = 69.13373_dp
76  
77 +  !! variables to handle different summation methods for long-range electrostatics:
78 +  integer, save :: summationMethod = NONE
79 +  logical, save :: summationMethodChecked = .false.
80 +  real(kind=DP), save :: defaultCutoff = 0.0_DP
81 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
82 +  logical, save :: haveDefaultCutoff = .false.
83 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
84 +  logical, save :: haveDampingAlpha = .false.
85 +  real(kind=DP), save :: dielectric = 1.0_DP
86 +  logical, save :: haveDielectric = .false.
87 +  real(kind=DP), save :: constERFC = 0.0_DP
88 +  real(kind=DP), save :: constEXP = 0.0_DP
89 +  logical, save :: haveDWAconstants = .false.
90 +  real(kind=dp), save :: rcuti = 0.0_DP
91 +  real(kind=dp), save :: rcuti2 = 0.0_DP
92 +  real(kind=dp), save :: rcuti3 = 0.0_DP
93 +  real(kind=dp), save :: rcuti4 = 0.0_DP
94 +  real(kind=dp), save :: alphaPi = 0.0_DP
95 +  real(kind=dp), save :: invRootPi = 0.0_DP
96 +  real(kind=dp), save :: rrf = 1.0_DP
97 +  real(kind=dp), save :: rt = 1.0_DP
98 +  real(kind=dp), save :: rrfsq = 1.0_DP
99 +  real(kind=dp), save :: preRF = 0.0_DP
100 +  real(kind=dp), save :: preRF2 = 0.0_DP
101 +  logical, save :: preRFCalculated = .false.
102 +
103 + #ifdef __IFC
104 + ! error function for ifc version > 7.
105 +  double precision, external :: derfc
106 + #endif
107 +  
108 +  public :: setElectrostaticSummationMethod
109 +  public :: setElectrostaticCutoffRadius
110 +  public :: setDampedWolfAlpha
111 +  public :: setReactionFieldDielectric
112 +  public :: setReactionFieldPrefactor
113    public :: newElectrostaticType
114    public :: setCharge
115    public :: setDipoleMoment
# Line 76 | Line 118 | module electrostatic_module
118    public :: doElectrostaticPair
119    public :: getCharge
120    public :: getDipoleMoment
121 <  public :: pre22
121 >  public :: destroyElectrostaticTypes
122 >  public :: rf_self_self
123  
124    type :: Electrostatic
125       integer :: c_ident
# Line 84 | Line 127 | module electrostatic_module
127       logical :: is_Dipole = .false.
128       logical :: is_SplitDipole = .false.
129       logical :: is_Quadrupole = .false.
130 +     logical :: is_Tap = .false.
131       real(kind=DP) :: charge = 0.0_DP
132       real(kind=DP) :: dipole_moment = 0.0_DP
133       real(kind=DP) :: split_dipole_distance = 0.0_DP
# Line 94 | Line 138 | contains
138  
139   contains
140  
141 +  subroutine setElectrostaticSummationMethod(the_ESM)
142 +    integer, intent(in) :: the_ESM    
143 +
144 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
145 +       call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
146 +    endif
147 +
148 +    summationMethod = the_ESM
149 +
150 +  end subroutine setElectrostaticSummationMethod
151 +
152 +  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
153 +    real(kind=dp), intent(in) :: thisRcut
154 +    real(kind=dp), intent(in) :: thisRsw
155 +    defaultCutoff = thisRcut
156 +    rrf = defaultCutoff
157 +    rt = thisRsw
158 +    haveDefaultCutoff = .true.
159 +  end subroutine setElectrostaticCutoffRadius
160 +
161 +  subroutine setDampedWolfAlpha(thisAlpha)
162 +    real(kind=dp), intent(in) :: thisAlpha
163 +    dampingAlpha = thisAlpha
164 +    haveDampingAlpha = .true.
165 +  end subroutine setDampedWolfAlpha
166 +  
167 +  subroutine setReactionFieldDielectric(thisDielectric)
168 +    real(kind=dp), intent(in) :: thisDielectric
169 +    dielectric = thisDielectric
170 +    haveDielectric = .true.
171 +  end subroutine setReactionFieldDielectric
172 +
173 +  subroutine setReactionFieldPrefactor
174 +    if (haveDefaultCutoff .and. haveDielectric) then
175 +       defaultCutoff2 = defaultCutoff*defaultCutoff
176 +       preRF = (dielectric-1.0d0) / &
177 +            ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
178 +       preRF2 = 2.0d0*preRF
179 +       preRFCalculated = .true.
180 +    else if (.not.haveDefaultCutoff) then
181 +       call handleError("setReactionFieldPrefactor", "Default cutoff not set")
182 +    else
183 +       call handleError("setReactionFieldPrefactor", "Dielectric not set")
184 +    endif
185 +  end subroutine setReactionFieldPrefactor
186 +
187    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
188 <       is_SplitDipole, is_Quadrupole, status)
189 <    
188 >       is_SplitDipole, is_Quadrupole, is_Tap, status)
189 >
190      integer, intent(in) :: c_ident
191      logical, intent(in) :: is_Charge
192      logical, intent(in) :: is_Dipole
193      logical, intent(in) :: is_SplitDipole
194      logical, intent(in) :: is_Quadrupole
195 +    logical, intent(in) :: is_Tap
196      integer, intent(out) :: status
197      integer :: nAtypes, myATID, i, j
198  
199      status = 0
200      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
201 <    
201 >
202      !! Be simple-minded and assume that we need an ElectrostaticMap that
203      !! is the same size as the total number of atom types
204  
205      if (.not.allocated(ElectrostaticMap)) then
206 <      
206 >
207         nAtypes = getSize(atypes)
208 <    
208 >
209         if (nAtypes == 0) then
210            status = -1
211            return
212         end if
213 <      
213 >
214         if (.not. allocated(ElectrostaticMap)) then
215            allocate(ElectrostaticMap(nAtypes))
216         endif
217 <      
217 >
218      end if
219  
220      if (myATID .gt. size(ElectrostaticMap)) then
221         status = -1
222         return
223      endif
224 <    
224 >
225      ! set the values for ElectrostaticMap for this atom type:
226  
227      ElectrostaticMap(myATID)%c_ident = c_ident
# Line 138 | Line 229 | contains
229      ElectrostaticMap(myATID)%is_Dipole = is_Dipole
230      ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
231      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
232 <    
232 >    ElectrostaticMap(myATID)%is_Tap = is_Tap
233 >
234    end subroutine newElectrostaticType
235  
236    subroutine setCharge(c_ident, charge, status)
# Line 166 | Line 258 | contains
258         call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
259         status = -1
260         return
261 <    endif      
261 >    endif
262  
263      ElectrostaticMap(myATID)%charge = charge
264    end subroutine setCharge
# Line 257 | Line 349 | contains
349         status = -1
350         return
351      endif
352 <    
352 >
353      do i = 1, 3
354 <          ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355 <               quadrupole_moments(i)
356 <       enddo
354 >       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355 >            quadrupole_moments(i)
356 >    enddo
357  
358    end subroutine setQuadrupoleMoments
359  
360 <  
360 >
361    function getCharge(atid) result (c)
362      integer, intent(in) :: atid
363      integer :: localError
364      real(kind=dp) :: c
365 <    
365 >
366      if (.not.allocated(ElectrostaticMap)) then
367         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
368         return
369      end if
370 <    
370 >
371      if (.not.ElectrostaticMap(atid)%is_Charge) then
372         call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
373         return
374      endif
375 <    
375 >
376      c = ElectrostaticMap(atid)%charge
377    end function getCharge
378  
# Line 288 | Line 380 | contains
380      integer, intent(in) :: atid
381      integer :: localError
382      real(kind=dp) :: dm
383 <    
383 >
384      if (.not.allocated(ElectrostaticMap)) then
385         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
386         return
387      end if
388 <    
388 >
389      if (.not.ElectrostaticMap(atid)%is_Dipole) then
390         call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
391         return
392      endif
393 <    
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 (summationMethod .eq. DAMPED_WOLF) then
409 +       if (.not.haveDWAconstants) then
410 +          
411 +          if (.not.haveDampingAlpha) then
412 +             call handleError("checkSummationMethod", "no Damping Alpha set!")
413 +          endif
414 +          
415 +          if (.not.haveDefaultCutoff) then
416 +             call handleError("checkSummationMethod", "no Default Cutoff set!")
417 +          endif
418 +
419 +          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
420 +          constERFC = derfc(dampingAlpha*defaultCutoff)
421 +          invRootPi = 0.56418958354775628695d0
422 +          alphaPi = 2*dampingAlpha*invRootPi
423 +  
424 +          haveDWAconstants = .true.
425 +       endif
426 +    endif
427 +
428 +    if (summationMethod .eq. REACTION_FIELD) then
429 +       if (.not.haveDielectric) then
430 +          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
431 +       endif
432 +    endif
433 +
434 +    summationMethodChecked = .true.
435 +  end subroutine checkSummationMethod
436 +
437 +
438 +
439    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
440         vpair, fpair, pot, eFrame, f, t, do_pot)
441 <    
441 >
442      logical, intent(in) :: do_pot
443 <    
443 >
444      integer, intent(in) :: atom1, atom2
445      integer :: localError
446  
# Line 319 | Line 453 | contains
453      real( kind = dp ), dimension(9,nLocal) :: eFrame
454      real( kind = dp ), dimension(3,nLocal) :: f
455      real( kind = dp ), dimension(3,nLocal) :: t
456 <    
456 >
457      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
458      real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
459      real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
# Line 327 | Line 461 | contains
461  
462      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
463      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
464 +    logical :: i_is_Tap, j_is_Tap
465      integer :: me1, me2, id1, id2
466      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
467      real (kind=dp) :: qxx_i, qyy_i, qzz_i
# Line 336 | Line 471 | contains
471      real (kind=dp) :: cx2, cy2, cz2
472      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
473      real (kind=dp) :: riji, ri, ri2, ri3, ri4
474 <    real (kind=dp) :: pref, vterm, epot, dudr    
474 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
475      real (kind=dp) :: xhat, yhat, zhat
476      real (kind=dp) :: dudx, dudy, dudz
477      real (kind=dp) :: scale, sc2, bigR
478 +    real (kind=dp) :: varERFC, varEXP
479 +    real (kind=dp) :: limScale
480 +    real (kind=dp) :: preVal, rfVal
481  
482      if (.not.allocated(ElectrostaticMap)) then
483         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
484         return
485      end if
486  
487 +    if (.not.summationMethodChecked) then
488 +       call checkSummationMethod()
489 +    endif
490 +
491 +    if (.not.preRFCalculated) then
492 +       call setReactionFieldPrefactor()
493 +    endif
494 +
495   #ifdef IS_MPI
496      me1 = atid_Row(atom1)
497      me2 = atid_Col(atom2)
# Line 357 | Line 503 | contains
503      !! some variables we'll need independent of electrostatic type:
504  
505      riji = 1.0d0 / rij
506 <
506 >  
507      xhat = d(1) * riji
508      yhat = d(2) * riji
509      zhat = d(3) * riji
510  
511      !! logicals
366 –
512      i_is_Charge = ElectrostaticMap(me1)%is_Charge
513      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
514      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
515      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
516 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
517  
518      j_is_Charge = ElectrostaticMap(me2)%is_Charge
519      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
520      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
521      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
522 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
523  
524      if (i_is_Charge) then
525         q_i = ElectrostaticMap(me1)%charge      
526      endif
527 <    
527 >
528      if (i_is_Dipole) then
529         mu_i = ElectrostaticMap(me1)%dipole_moment
530   #ifdef IS_MPI
# Line 394 | Line 541 | contains
541         if (i_is_SplitDipole) then
542            d_i = ElectrostaticMap(me1)%split_dipole_distance
543         endif
544 <      
544 >
545      endif
546  
547      if (i_is_Quadrupole) then
# Line 427 | Line 574 | contains
574         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
575      endif
576  
430 –
577      if (j_is_Charge) then
578         q_j = ElectrostaticMap(me2)%charge      
579      endif
580 <    
580 >
581      if (j_is_Dipole) then
582         mu_j = ElectrostaticMap(me2)%dipole_moment
583   #ifdef IS_MPI
# Line 479 | Line 625 | contains
625         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
626         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
627      endif
628 <
628 >  
629      epot = 0.0_dp
630      dudx = 0.0_dp
631      dudy = 0.0_dp
# Line 496 | Line 642 | contains
642      if (i_is_Charge) then
643  
644         if (j_is_Charge) then
499 –          
500 –          vterm = pre11 * q_i * q_j * riji
501 –          vpair = vpair + vterm
502 –          epot = epot + sw*vterm
645  
646 <          dudr  = - sw * vterm * riji
646 >          if (summationMethod .eq. UNDAMPED_WOLF) then
647 >             vterm = pre11 * q_i * q_j * (riji - rcuti)
648 >             vpair = vpair + vterm
649 >             epot = epot + sw*vterm
650 >            
651 >             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji
652 >            
653 >             dudx = dudx + dudr * d(1)
654 >             dudy = dudy + dudr * d(2)
655 >             dudz = dudz + dudr * d(3)
656  
657 <          dudx = dudx + dudr * xhat
658 <          dudy = dudy + dudr * yhat
659 <          dudz = dudz + dudr * zhat
660 <      
661 <       endif
657 >          elseif (summationMethod .eq. DAMPED_WOLF) then
658 >             varERFC = derfc(dampingAlpha*rij)
659 >             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
660 >             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
661 >             vpair = vpair + vterm
662 >             epot = epot + sw*vterm
663 >            
664 >             dudr  = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji &
665 >                                                  + alphaPi*varEXP) &
666 >                                                 - (constERFC*rcuti2 &
667 >                                                    + alphaPi*constEXP)) )
668 >            
669 >             dudx = dudx + dudr * d(1)
670 >             dudy = dudy + dudr * d(2)
671 >             dudz = dudz + dudr * d(3)
672  
673 <       if (j_is_Dipole) then
673 >          elseif (summationMethod .eq. REACTION_FIELD) then
674 >             preVal = pre11 * q_i * q_j
675 >             rfVal = preRF*rij*rij
676 >             vterm = preVal * ( riji + rfVal )
677 >             vpair = vpair + vterm
678 >             epot = epot + sw*vterm
679 >            
680 >             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
681 >            
682 >             dudx = dudx + dudr * xhat
683 >             dudy = dudy + dudr * yhat
684 >             dudz = dudz + dudr * zhat
685  
514 –          if (j_is_SplitDipole) then
515 –             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
516 –             ri = 1.0_dp / BigR
517 –             scale = rij * ri
686            else
687 <             ri = riji
688 <             scale = 1.0_dp
687 >             vterm = pre11 * q_i * q_j * riji
688 >             vpair = vpair + vterm
689 >             epot = epot + sw*vterm
690 >            
691 >             dudr  = - sw * vterm * riji
692 >            
693 >             dudx = dudx + dudr * xhat
694 >             dudy = dudy + dudr * yhat
695 >             dudz = dudz + dudr * zhat
696 >
697            endif
698  
699 <          ri2 = ri * ri
700 <          ri3 = ri2 * ri
701 <          sc2 = scale * scale
702 <            
699 >       endif
700 >
701 >       if (j_is_Dipole) then
702 >
703            pref = pre12 * q_i * mu_j
528 –          vterm = - pref * ct_j * ri2 * scale
529 –          vpair = vpair + vterm
530 –          epot = epot + sw * vterm
704  
705 <          !! this has a + sign in the () because the rij vector is
706 <          !! r_j - r_i and the charge-dipole potential takes the origin
707 <          !! as the point dipole, which is atom j in this case.
705 >          if (summationMethod .eq. UNDAMPED_WOLF) then
706 >             ri2 = riji * riji
707 >             ri3 = ri2 * riji
708  
709 <          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
710 <          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
711 <          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
709 >             pref = pre12 * q_i * mu_j
710 >             vterm = - pref * ct_j * (ri2 - rcuti2)
711 >             vpair = vpair + vterm
712 >             epot = epot + sw*vterm
713 >            
714 >             !! this has a + sign in the () because the rij vector is
715 >             !! r_j - r_i and the charge-dipole potential takes the origin
716 >             !! as the point dipole, which is atom j in this case.
717 >            
718 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
719 >                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
720 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
721 >                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
722 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
723 >                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
724 >            
725 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
726 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
727 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
728  
729 <          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
730 <          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
731 <          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
732 <          
729 >          else
730 >             if (j_is_SplitDipole) then
731 >                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
732 >                ri = 1.0_dp / BigR
733 >                scale = rij * ri
734 >             else
735 >                ri = riji
736 >                scale = 1.0_dp
737 >             endif
738 >            
739 >             ri2 = ri * ri
740 >             ri3 = ri2 * ri
741 >             sc2 = scale * scale
742 >
743 >             pref = pre12 * q_i * mu_j
744 >             vterm = - pref * ct_j * ri2 * scale
745 >             vpair = vpair + vterm
746 >             epot = epot + sw*vterm
747 >            
748 >             !! this has a + sign in the () because the rij vector is
749 >             !! r_j - r_i and the charge-dipole potential takes the origin
750 >             !! as the point dipole, which is atom j in this case.
751 >            
752 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
753 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
754 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
755 >            
756 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
757 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
758 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
759 >
760 >          endif
761         endif
762  
763         if (j_is_Quadrupole) then
# Line 551 | Line 768 | contains
768            cy2 = cy_j * cy_j
769            cz2 = cz_j * cz_j
770  
771 <
772 <          pref =  pre14 * q_i / 3.0_dp
773 <          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
774 <               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
775 <               qzz_j * (3.0_dp*cz2 - 1.0_dp))
776 <          vpair = vpair + vterm
777 <          epot = epot + sw * vterm
778 <
779 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
780 <               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
564 <               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
565 <               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
566 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
567 <               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
568 <               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
569 <               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
570 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
571 <               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
572 <               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
573 <               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
574 <          
575 <          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
576 <          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
577 <          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
578 <
579 <          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
580 <          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
581 <          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
582 <
583 <          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
584 <          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
585 <          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
586 <       endif
587 <
588 <    endif
589 <  
590 <    if (i_is_Dipole) then
591 <      
592 <       if (j_is_Charge) then
593 <
594 <          if (i_is_SplitDipole) then
595 <             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
596 <             ri = 1.0_dp / BigR
597 <             scale = rij * ri
598 <          else
599 <             ri = riji
600 <             scale = 1.0_dp
601 <          endif
602 <
603 <          ri2 = ri * ri
604 <          ri3 = ri2 * ri
605 <          sc2 = scale * scale
771 >          if (summationMethod .eq. UNDAMPED_WOLF) then
772 >             pref =  pre14 * q_i / 3.0_dp
773 >             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
774 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
775 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
776 >             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
777 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
778 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
779 >             vpair = vpair + ( vterm1 - vterm2 )
780 >             epot = epot + sw*( vterm1 - vterm2 )
781              
782 <          pref = pre12 * q_j * mu_i
783 <          vterm = pref * ct_i * ri2 * scale
784 <          vpair = vpair + vterm
785 <          epot = epot + sw * vterm
786 <
787 <          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
788 <          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
789 <          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
790 <
791 <          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
792 <          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
793 <          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
782 >             dudx = dudx - (5.0_dp * &
783 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
784 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
785 >                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
786 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
787 >                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
788 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
789 >                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
790 >             dudy = dudy - (5.0_dp * &
791 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
792 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
793 >                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
794 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
795 >                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
796 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
797 >                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
798 >             dudz = dudz - (5.0_dp * &
799 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
800 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
801 >                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
802 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
803 >                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
804 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
805 >                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
806 >            
807 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
808 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
809 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
810 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
811 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
812 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
813 >            
814 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
815 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
816 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
817 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
818 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
819 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
820 >            
821 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
822 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
823 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
824 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
825 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
826 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
827 >        
828 >          else
829 >             pref =  pre14 * q_i / 3.0_dp
830 >             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
831 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
832 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
833 >             vpair = vpair + vterm
834 >             epot = epot + sw*vterm
835 >            
836 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
837 >                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
838 >                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
839 >                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
840 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
841 >                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
842 >                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
843 >                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
844 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
845 >                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
846 >                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
847 >                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
848 >            
849 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
850 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
851 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
852 >            
853 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
854 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
855 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
856 >            
857 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
858 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
859 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
860 >          
861 >          endif
862         endif
863 +    endif
864  
865 <       if (j_is_Dipole) then
865 >    if (i_is_Dipole) then
866  
867 <          if (i_is_SplitDipole) then
868 <             if (j_is_SplitDipole) then
869 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
870 <             else
871 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
872 <             endif
873 <             ri = 1.0_dp / BigR
874 <             scale = rij * ri                
867 >       if (j_is_Charge) then
868 >          
869 >          pref = pre12 * q_j * mu_i
870 >          
871 >          if (summationMethod .eq. UNDAMPED_WOLF) then
872 >             ri2 = riji * riji
873 >             ri3 = ri2 * riji
874 >
875 >             pref = pre12 * q_j * mu_i
876 >             vterm = pref * ct_i * (ri2 - rcuti2)
877 >             vpair = vpair + vterm
878 >             epot = epot + sw*vterm
879 >            
880 >             !! this has a + sign in the () because the rij vector is
881 >             !! r_j - r_i and the charge-dipole potential takes the origin
882 >             !! as the point dipole, which is atom j in this case.
883 >            
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 + 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 + 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) - 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            else
896 <             if (j_is_SplitDipole) then
897 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
896 >             if (i_is_SplitDipole) then
897 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
898                  ri = 1.0_dp / BigR
899 <                scale = rij * ri                            
900 <             else                
899 >                scale = rij * ri
900 >             else
901                  ri = riji
902                  scale = 1.0_dp
903               endif
904 +            
905 +             ri2 = ri * ri
906 +             ri3 = ri2 * ri
907 +             sc2 = scale * scale
908 +
909 +             pref = pre12 * q_j * mu_i
910 +             vterm = pref * ct_i * ri2 * scale
911 +             vpair = vpair + vterm
912 +             epot = epot + sw*vterm
913 +            
914 +             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
915 +             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
916 +             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
917 +            
918 +             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
919 +             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
920 +             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
921            endif
922 +       endif
923 +      
924 +       if (j_is_Dipole) then
925  
926 <          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
926 >          if (summationMethod .eq. UNDAMPED_WOLF) then
927 >             ri2 = riji * riji
928 >             ri3 = ri2 * riji
929 >             ri4 = ri2 * ri2
930  
931 <          ri2 = ri * ri
932 <          ri3 = ri2 * ri
933 <          ri4 = ri2 * ri2
934 <          sc2 = scale * scale
931 >             pref = pre22 * mu_i * mu_j
932 >             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
933 >             vpair = vpair + vterm
934 >             epot = epot + sw*vterm
935 >            
936 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
937 >            
938 >             dudx = dudx + sw*pref*3.0d0*ri4 &
939 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
940 >                         - sw*pref*3.0d0*rcuti4 &
941 >                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
942 >             dudy = dudy + sw*pref*3.0d0*ri4 &
943 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
944 >                         - sw*pref*3.0d0*rcuti4 &
945 >                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
946 >             dudz = dudz + sw*pref*3.0d0*ri4 &
947 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
948 >                         - sw*pref*3.0d0*rcuti4 &
949 >                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
950 >            
951 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
952 >                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
953 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
954 >                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
955 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
956 >                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
957 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
958 >                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
959 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
960 >                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
961 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
962 >                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
963  
964 <          pref = pre22 * mu_i * mu_j
965 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
651 <          vpair = vpair + vterm
652 <          epot = epot + sw * vterm
653 <          
654 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
964 >         elseif (summationMethod .eq. REACTION_FIELD) then
965 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
966  
967 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
968 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
969 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
967 >             ri2 = riji * riji
968 >             ri3 = ri2 * riji
969 >             ri4 = ri2 * ri2
970  
971 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
972 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
973 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
971 >             pref = pre22 * mu_i * mu_j
972 >              
973 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
974 >                  preRF2*ct_ij )
975 >             vpair = vpair + vterm
976 >             epot = epot + sw*vterm
977 >            
978 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
979 >            
980 >             dudx = dudx + sw*pref*3.0d0*ri4 &
981 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
982 >             dudy = dudy + sw*pref*3.0d0*ri4 &
983 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
984 >             dudz = dudz + sw*pref*3.0d0*ri4 &
985 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
986 >            
987 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
988 >                  - preRF2*uz_j(1))
989 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
990 >                  - preRF2*uz_j(2))
991 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
992 >                  - preRF2*uz_j(3))
993 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
994 >                  - preRF2*uz_i(1))
995 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
996 >                  - preRF2*uz_i(2))
997 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
998 >                  - preRF2*uz_i(3))
999  
1000 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1001 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1002 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1000 >          else
1001 >             if (i_is_SplitDipole) then
1002 >                if (j_is_SplitDipole) then
1003 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
1004 >                else
1005 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
1006 >                endif
1007 >                ri = 1.0_dp / BigR
1008 >                scale = rij * ri                
1009 >             else
1010 >                if (j_is_SplitDipole) then
1011 >                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
1012 >                   ri = 1.0_dp / BigR
1013 >                   scale = rij * ri                            
1014 >                else                
1015 >                   ri = riji
1016 >                   scale = 1.0_dp
1017 >                endif
1018 >             endif
1019 >            
1020 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1021 >            
1022 >             ri2 = ri * ri
1023 >             ri3 = ri2 * ri
1024 >             ri4 = ri2 * ri2
1025 >             sc2 = scale * scale
1026 >            
1027 >             pref = pre22 * mu_i * mu_j
1028 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1029 >             vpair = vpair + vterm
1030 >             epot = epot + sw*vterm
1031 >            
1032 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1033 >            
1034 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1035 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1036 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1037 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1038 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1039 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1040 >            
1041 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1042 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1043 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1044 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1045 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1046 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1047 >            
1048 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1049 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1050 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1051 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1052 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1053 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1054 >          endif
1055         endif
668 –
1056      endif
1057  
1058      if (i_is_Quadrupole) then
1059         if (j_is_Charge) then
1060 <          
1060 >
1061            ri2 = riji * riji
1062            ri3 = ri2 * riji
1063            ri4 = ri2 * ri2
1064            cx2 = cx_i * cx_i
1065            cy2 = cy_i * cy_i
1066            cz2 = cz_i * cz_i
1067 <          
1068 <          pref = pre14 * q_j / 3.0_dp
1069 <          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1070 <               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1071 <               qzz_i * (3.0_dp*cz2 - 1.0_dp))
1072 <          vpair = vpair + vterm
1073 <          epot = epot + sw * vterm
1074 <          
1075 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
1076 <               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1077 <               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1078 <               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1079 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
1080 <               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1081 <               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1082 <               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1083 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
1084 <               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1085 <               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1086 <               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1087 <          
1088 <          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1089 <          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1090 <          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1091 <          
1092 <          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1093 <          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1094 <          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1095 <          
1096 <          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
1097 <          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
1098 <          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
1067 >
1068 >          if (summationMethod .eq. UNDAMPED_WOLF) then
1069 >             pref = pre14 * q_j / 3.0_dp
1070 >             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1071 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1072 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1073 >             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1074 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1075 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1076 >             vpair = vpair + ( vterm1 - vterm2 )
1077 >             epot = epot + sw*( vterm1 - vterm2 )
1078 >            
1079 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1080 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1081 >                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1082 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1083 >                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1084 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1085 >                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1086 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1087 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1088 >                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1089 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1090 >                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1091 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1092 >                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1093 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1094 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1095 >                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1096 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1097 >                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1098 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1099 >                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1100 >            
1101 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1102 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1103 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1104 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1105 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1106 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1107 >            
1108 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1109 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1110 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1111 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1112 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1113 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1114 >            
1115 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1116 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1117 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1118 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1119 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1120 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1121 >
1122 >          else
1123 >             pref = pre14 * q_j / 3.0_dp
1124 >             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1125 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1126 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1127 >             vpair = vpair + vterm
1128 >             epot = epot + sw*vterm
1129 >            
1130 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1131 >                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1132 >                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1133 >                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1134 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1135 >                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1136 >                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1137 >                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1138 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1139 >                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1140 >                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1141 >                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1142 >            
1143 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1144 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1145 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1146 >            
1147 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1148 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1149 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1150 >            
1151 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1152 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1153 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1154 >          endif
1155         endif
1156      endif
1157 <      
1158 <    
1157 >
1158 >
1159      if (do_pot) then
1160   #ifdef IS_MPI
1161 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1162 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1161 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1162 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1163   #else
1164         pot = pot + epot
1165   #endif
1166      endif
1167 <        
1167 >
1168   #ifdef IS_MPI
1169      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1170      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1171      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1172 <    
1172 >
1173      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1174      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1175      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1176 <    
1176 >
1177      if (i_is_Dipole .or. i_is_Quadrupole) then
1178         t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1179         t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 765 | Line 1208 | contains
1208      f(1,atom1) = f(1,atom1) + dudx
1209      f(2,atom1) = f(2,atom1) + dudy
1210      f(3,atom1) = f(3,atom1) + dudz
1211 <    
1211 >
1212      f(1,atom2) = f(1,atom2) - dudx
1213      f(2,atom2) = f(2,atom2) - dudy
1214      f(3,atom2) = f(3,atom2) - dudz
1215 <    
1215 >
1216      if (i_is_Dipole .or. i_is_Quadrupole) then
1217         t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1218         t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 801 | Line 1244 | contains
1244      endif
1245  
1246   #endif
1247 <    
1247 >
1248   #ifdef IS_MPI
1249      id1 = AtomRowToGlobal(atom1)
1250      id2 = AtomColToGlobal(atom2)
# Line 811 | Line 1254 | contains
1254   #endif
1255  
1256      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1257 <      
1257 >
1258         fpair(1) = fpair(1) + dudx
1259         fpair(2) = fpair(2) + dudy
1260         fpair(3) = fpair(3) + dudz
# Line 820 | Line 1263 | contains
1263  
1264      return
1265    end subroutine doElectrostaticPair
1266 <  
1266 >
1267 >  subroutine destroyElectrostaticTypes()
1268 >
1269 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1270 >
1271 >  end subroutine destroyElectrostaticTypes
1272 >
1273 >  subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot)
1274 >    logical, intent(in) :: do_pot
1275 >    integer, intent(in) :: atom1
1276 >    integer :: atid1
1277 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1278 >    real(kind=dp), dimension(3,nLocal) :: t
1279 >    real(kind=dp) :: mu1
1280 >    real(kind=dp) :: preVal, epot, rfpot
1281 >    real(kind=dp) :: eix, eiy, eiz
1282 >
1283 >    ! this is a local only array, so we use the local atom type id's:
1284 >    atid1 = atid(atom1)
1285 >    
1286 >    if (ElectrostaticMap(atid1)%is_Dipole) then
1287 >       mu1 = getDipoleMoment(atid1)
1288 >      
1289 >       preVal = pre22 * preRF2 * mu1*mu1
1290 >       rfpot = rfpot - 0.5d0*preVal
1291 >
1292 >       ! The self-correction term adds into the reaction field vector
1293 >      
1294 >       eix = preVal * eFrame(3,atom1)
1295 >       eiy = preVal * eFrame(6,atom1)
1296 >       eiz = preVal * eFrame(9,atom1)
1297 >
1298 >       ! once again, this is self-self, so only the local arrays are needed
1299 >       ! even for MPI jobs:
1300 >      
1301 >       t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1302 >            eFrame(9,atom1)*eiy
1303 >       t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1304 >            eFrame(3,atom1)*eiz
1305 >       t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1306 >            eFrame(6,atom1)*eix
1307 >
1308 >    endif
1309 >    
1310 >    return
1311 >  end subroutine rf_self_self
1312 >
1313   end module electrostatic_module

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