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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 2355 by chuckv, Wed Oct 12 18:59:16 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 +  logical, save :: haveDefaultCutoff = .false.
82 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
83 +  logical, save :: haveDampingAlpha = .false.
84 +  real(kind=DP), save :: dielectric = 0.0_DP
85 +  logical, save :: haveDielectric = .false.
86 +  real(kind=DP), save :: constERFC = 0.0_DP
87 +  real(kind=DP), save :: constEXP = 0.0_DP
88 +  logical, save :: haveDWAconstants = .false.
89 +  real(kind=dp), save :: rcuti = 0.0_dp
90 +  real(kind=dp), save :: rcuti2 = 0.0_dp
91 +  real(kind=dp), save :: rcuti3 = 0.0_dp
92 +  real(kind=dp), save :: rcuti4 = 0.0_dp
93 +  real(kind=dp), save :: alphaPi = 0.0_dp
94 +  real(kind=dp), save :: invRootPi = 0.0_dp
95 +  
96 + #ifdef __IFC
97 + ! error function for ifc version > 7.
98 +  double precision, external :: derfc
99 + #endif
100 +  
101 +  public :: setElectrostaticSummationMethod
102 +  public :: setElectrostaticCutoffRadius
103 +  public :: setDampedWolfAlpha
104 +  public :: setReactionFieldDielectric
105    public :: newElectrostaticType
106    public :: setCharge
107    public :: setDipoleMoment
# Line 77 | Line 111 | module electrostatic_module
111    public :: getCharge
112    public :: getDipoleMoment
113    public :: pre22
114 +  public :: destroyElectrostaticTypes
115  
116    type :: Electrostatic
117       integer :: c_ident
# Line 84 | Line 119 | module electrostatic_module
119       logical :: is_Dipole = .false.
120       logical :: is_SplitDipole = .false.
121       logical :: is_Quadrupole = .false.
122 +     logical :: is_Tap = .false.
123       real(kind=DP) :: charge = 0.0_DP
124       real(kind=DP) :: dipole_moment = 0.0_DP
125       real(kind=DP) :: split_dipole_distance = 0.0_DP
# Line 94 | Line 130 | contains
130  
131   contains
132  
133 +  subroutine setElectrostaticSummationMethod(the_ESM)
134 +    integer, intent(in) :: the_ESM    
135 +
136 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
137 +       call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
138 +    endif
139 +
140 +    summationMethod = the_ESM
141 +
142 +  end subroutine setElectrostaticSummationMethod
143 +
144 +  subroutine setElectrostaticCutoffRadius(thisRcut)
145 +    real(kind=dp), intent(in) :: thisRcut
146 +    defaultCutoff = thisRcut
147 +    haveDefaultCutoff = .true.
148 +  end subroutine setElectrostaticCutoffRadius
149 +
150 +  subroutine setDampedWolfAlpha(thisAlpha)
151 +    real(kind=dp), intent(in) :: thisAlpha
152 +    dampingAlpha = thisAlpha
153 +    haveDampingAlpha = .true.
154 +  end subroutine setDampedWolfAlpha
155 +  
156 +  subroutine setReactionFieldDielectric(thisDielectric)
157 +    real(kind=dp), intent(in) :: thisDielectric
158 +    dielectric = thisDielectric
159 +    haveDielectric = .true.
160 +  end subroutine setReactionFieldDielectric
161 +
162    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
163 <       is_SplitDipole, is_Quadrupole, status)
164 <    
163 >       is_SplitDipole, is_Quadrupole, is_Tap, status)
164 >
165      integer, intent(in) :: c_ident
166      logical, intent(in) :: is_Charge
167      logical, intent(in) :: is_Dipole
168      logical, intent(in) :: is_SplitDipole
169      logical, intent(in) :: is_Quadrupole
170 +    logical, intent(in) :: is_Tap
171      integer, intent(out) :: status
172      integer :: nAtypes, myATID, i, j
173  
174      status = 0
175      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
176 <    
176 >
177      !! Be simple-minded and assume that we need an ElectrostaticMap that
178      !! is the same size as the total number of atom types
179  
180      if (.not.allocated(ElectrostaticMap)) then
181 <      
181 >
182         nAtypes = getSize(atypes)
183 <    
183 >
184         if (nAtypes == 0) then
185            status = -1
186            return
187         end if
188 <      
188 >
189         if (.not. allocated(ElectrostaticMap)) then
190            allocate(ElectrostaticMap(nAtypes))
191         endif
192 <      
192 >
193      end if
194  
195      if (myATID .gt. size(ElectrostaticMap)) then
196         status = -1
197         return
198      endif
199 <    
199 >
200      ! set the values for ElectrostaticMap for this atom type:
201  
202      ElectrostaticMap(myATID)%c_ident = c_ident
# Line 138 | Line 204 | contains
204      ElectrostaticMap(myATID)%is_Dipole = is_Dipole
205      ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
206      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
207 <    
207 >    ElectrostaticMap(myATID)%is_Tap = is_Tap
208 >
209    end subroutine newElectrostaticType
210  
211    subroutine setCharge(c_ident, charge, status)
# Line 166 | Line 233 | contains
233         call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
234         status = -1
235         return
236 <    endif      
236 >    endif
237  
238      ElectrostaticMap(myATID)%charge = charge
239    end subroutine setCharge
# Line 257 | Line 324 | contains
324         status = -1
325         return
326      endif
327 <    
327 >
328      do i = 1, 3
329 <          ElectrostaticMap(myATID)%quadrupole_moments(i) = &
330 <               quadrupole_moments(i)
331 <       enddo
329 >       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
330 >            quadrupole_moments(i)
331 >    enddo
332  
333    end subroutine setQuadrupoleMoments
334  
335 <  
335 >
336    function getCharge(atid) result (c)
337      integer, intent(in) :: atid
338      integer :: localError
339      real(kind=dp) :: c
340 <    
340 >
341      if (.not.allocated(ElectrostaticMap)) then
342         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
343         return
344      end if
345 <    
345 >
346      if (.not.ElectrostaticMap(atid)%is_Charge) then
347         call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
348         return
349      endif
350 <    
350 >
351      c = ElectrostaticMap(atid)%charge
352    end function getCharge
353  
# Line 288 | Line 355 | contains
355      integer, intent(in) :: atid
356      integer :: localError
357      real(kind=dp) :: dm
358 <    
358 >
359      if (.not.allocated(ElectrostaticMap)) then
360         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
361         return
362      end if
363 <    
363 >
364      if (.not.ElectrostaticMap(atid)%is_Dipole) then
365         call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
366         return
367      endif
368 <    
368 >
369      dm = ElectrostaticMap(atid)%dipole_moment
370    end function getDipoleMoment
371  
372 +  subroutine checkSummationMethod()
373 +
374 +    if (.not.haveDefaultCutoff) then
375 +       call handleError("checkSummationMethod", "no Default Cutoff set!")
376 +    endif
377 +
378 +    rcuti = 1.0d0 / defaultCutoff
379 +    rcuti2 = rcuti*rcuti
380 +    rcuti3 = rcuti2*rcuti
381 +    rcuti4 = rcuti2*rcuti2
382 +
383 +    if (summationMethod .eq. DAMPED_WOLF) then
384 +       if (.not.haveDWAconstants) then
385 +          
386 +          if (.not.haveDampingAlpha) then
387 +             call handleError("checkSummationMethod", "no Damping Alpha set!")
388 +          endif
389 +          
390 +          if (.not.haveDefaultCutoff) then
391 +             call handleError("checkSummationMethod", "no Default Cutoff set!")
392 +          endif
393 +
394 +          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
395 +          constERFC = derfc(dampingAlpha*defaultCutoff)
396 +          invRootPi = 0.56418958354775628695d0
397 +          alphaPi = 2*dampingAlpha*invRootPi
398 +  
399 +          haveDWAconstants = .true.
400 +       endif
401 +    endif
402 +
403 +    if (summationMethod .eq. REACTION_FIELD) then
404 +       if (.not.haveDielectric) then
405 +          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
406 +       endif
407 +    endif
408 +
409 +    summationMethodChecked = .true.
410 +  end subroutine checkSummationMethod
411 +
412 +
413 +
414    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
415         vpair, fpair, pot, eFrame, f, t, do_pot)
416 <    
416 >
417      logical, intent(in) :: do_pot
418 <    
418 >
419      integer, intent(in) :: atom1, atom2
420      integer :: localError
421  
# Line 319 | Line 428 | contains
428      real( kind = dp ), dimension(9,nLocal) :: eFrame
429      real( kind = dp ), dimension(3,nLocal) :: f
430      real( kind = dp ), dimension(3,nLocal) :: t
431 <    
431 >
432      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
433      real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
434      real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
# Line 327 | Line 436 | contains
436  
437      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
438      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
439 +    logical :: i_is_Tap, j_is_Tap
440      integer :: me1, me2, id1, id2
441      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
442      real (kind=dp) :: qxx_i, qyy_i, qzz_i
# Line 336 | Line 446 | contains
446      real (kind=dp) :: cx2, cy2, cz2
447      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
448      real (kind=dp) :: riji, ri, ri2, ri3, ri4
449 <    real (kind=dp) :: pref, vterm, epot, dudr    
449 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
450      real (kind=dp) :: xhat, yhat, zhat
451      real (kind=dp) :: dudx, dudy, dudz
452      real (kind=dp) :: scale, sc2, bigR
453 +    real (kind=dp) :: varERFC, varEXP
454 +    real (kind=dp) :: limScale
455  
456      if (.not.allocated(ElectrostaticMap)) then
457         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
458         return
459      end if
460  
461 +    if (.not.summationMethodChecked) then
462 +       call checkSummationMethod()
463 +      
464 +    endif
465 +
466 +
467   #ifdef IS_MPI
468      me1 = atid_Row(atom1)
469      me2 = atid_Col(atom2)
# Line 357 | Line 475 | contains
475      !! some variables we'll need independent of electrostatic type:
476  
477      riji = 1.0d0 / rij
478 <
478 >  
479      xhat = d(1) * riji
480      yhat = d(2) * riji
481      zhat = d(3) * riji
482  
483      !! logicals
366 –
484      i_is_Charge = ElectrostaticMap(me1)%is_Charge
485      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
486      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
487      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
488 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
489  
490      j_is_Charge = ElectrostaticMap(me2)%is_Charge
491      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
492      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
493      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
494 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
495  
496      if (i_is_Charge) then
497         q_i = ElectrostaticMap(me1)%charge      
498      endif
499 <    
499 >
500      if (i_is_Dipole) then
501         mu_i = ElectrostaticMap(me1)%dipole_moment
502   #ifdef IS_MPI
# Line 394 | Line 513 | contains
513         if (i_is_SplitDipole) then
514            d_i = ElectrostaticMap(me1)%split_dipole_distance
515         endif
516 <      
516 >
517      endif
518  
519      if (i_is_Quadrupole) then
# Line 427 | Line 546 | contains
546         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
547      endif
548  
430 –
549      if (j_is_Charge) then
550         q_j = ElectrostaticMap(me2)%charge      
551      endif
552 <    
552 >
553      if (j_is_Dipole) then
554         mu_j = ElectrostaticMap(me2)%dipole_moment
555   #ifdef IS_MPI
# Line 479 | Line 597 | contains
597         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
598         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
599      endif
600 <
600 >  
601      epot = 0.0_dp
602      dudx = 0.0_dp
603      dudy = 0.0_dp
# Line 496 | Line 614 | contains
614      if (i_is_Charge) then
615  
616         if (j_is_Charge) then
499 –          
500 –          vterm = pre11 * q_i * q_j * riji
501 –          vpair = vpair + vterm
502 –          epot = epot + sw*vterm
617  
618 <          dudr  = - sw * vterm * riji
618 >          if (summationMethod .eq. UNDAMPED_WOLF) then
619  
620 <          dudx = dudx + dudr * xhat
621 <          dudy = dudy + dudr * yhat
622 <          dudz = dudz + dudr * zhat
623 <      
620 >             vterm = pre11 * q_i * q_j * (riji - rcuti)
621 >             vpair = vpair + vterm
622 >             epot = epot + sw*vterm
623 >            
624 >             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji
625 >            
626 >             dudx = dudx + dudr * d(1)
627 >             dudy = dudy + dudr * d(2)
628 >             dudz = dudz + dudr * d(3)
629 >
630 >          elseif (summationMethod .eq. DAMPED_WOLF) then
631 >
632 >             varERFC = derfc(dampingAlpha*rij)
633 >             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
634 >             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
635 >             vpair = vpair + vterm
636 >             epot = epot + sw*vterm
637 >            
638 >             dudr  = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji &
639 >                                                  + alphaPi*varEXP) &
640 >                                                 - (constERFC*rcuti2 &
641 >                                                    + alphaPi*constEXP)) )
642 >            
643 >             dudx = dudx + dudr * d(1)
644 >             dudy = dudy + dudr * d(2)
645 >             dudz = dudz + dudr * d(3)
646 >
647 >          else
648 >
649 >             vterm = pre11 * q_i * q_j * riji
650 >             vpair = vpair + vterm
651 >             epot = epot + sw*vterm
652 >            
653 >             dudr  = - sw * vterm * riji
654 >            
655 >             dudx = dudx + dudr * xhat
656 >             dudy = dudy + dudr * yhat
657 >             dudz = dudz + dudr * zhat
658 >
659 >          endif
660 >
661         endif
662  
663         if (j_is_Dipole) then
664  
665 <          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
518 <          else
519 <             ri = riji
520 <             scale = 1.0_dp
521 <          endif
665 >          pref = pre12 * q_i * mu_j
666  
667 <          ri2 = ri * ri
668 <          ri3 = ri2 * ri
669 <          sc2 = scale * scale
667 >          if (summationMethod .eq. UNDAMPED_WOLF) then
668 >             ri2 = riji * riji
669 >             ri3 = ri2 * riji
670 >
671 >             pref = pre12 * q_i * mu_j
672 >             vterm = - pref * ct_j * (ri2 - rcuti2)
673 >             vpair = vpair + vterm
674 >             epot = epot + sw*vterm
675              
676 <          pref = pre12 * q_i * mu_j
677 <          vterm = - pref * ct_j * ri2 * scale
678 <          vpair = vpair + vterm
679 <          epot = epot + sw * vterm
676 >             !! this has a + sign in the () because the rij vector is
677 >             !! r_j - r_i and the charge-dipole potential takes the origin
678 >             !! as the point dipole, which is atom j in this case.
679 >            
680 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
681 >                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
682 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
683 >                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
684 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
685 >                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
686 >            
687 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
688 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
689 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
690  
691 <          !! this has a + sign in the () because the rij vector is
692 <          !! r_j - r_i and the charge-dipole potential takes the origin
693 <          !! as the point dipole, which is atom j in this case.
691 >          else
692 >             if (j_is_SplitDipole) then
693 >                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
694 >                ri = 1.0_dp / BigR
695 >                scale = rij * ri
696 >             else
697 >                ri = riji
698 >                scale = 1.0_dp
699 >             endif
700 >            
701 >             ri2 = ri * ri
702 >             ri3 = ri2 * ri
703 >             sc2 = scale * scale
704  
705 <          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
706 <          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
707 <          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
705 >             pref = pre12 * q_i * mu_j
706 >             vterm = - pref * ct_j * ri2 * scale
707 >             vpair = vpair + vterm
708 >             epot = epot + sw*vterm
709 >            
710 >             !! this has a + sign in the () because the rij vector is
711 >             !! r_j - r_i and the charge-dipole potential takes the origin
712 >             !! as the point dipole, which is atom j in this case.
713 >            
714 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
715 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
716 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
717 >            
718 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
719 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
720 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
721  
722 <          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
541 <          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
542 <          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
543 <          
722 >          endif
723         endif
724  
725         if (j_is_Quadrupole) then
# Line 551 | Line 730 | contains
730            cy2 = cy_j * cy_j
731            cz2 = cz_j * cz_j
732  
733 <
734 <          pref =  pre14 * q_i / 3.0_dp
735 <          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
736 <               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
737 <               qzz_j * (3.0_dp*cz2 - 1.0_dp))
738 <          vpair = vpair + vterm
739 <          epot = epot + sw * vterm
740 <
741 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
742 <               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
733 >          if (summationMethod .eq. UNDAMPED_WOLF) then
734 >             pref =  pre14 * q_i / 3.0_dp
735 >             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
736 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
737 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
738 >             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
739 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
740 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
741 >             vpair = vpair + ( vterm1 - vterm2 )
742 >             epot = epot + sw*( vterm1 - vterm2 )
743              
744 <          pref = pre12 * q_j * mu_i
745 <          vterm = pref * ct_i * ri2 * scale
746 <          vpair = vpair + vterm
747 <          epot = epot + sw * vterm
748 <
749 <          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
750 <          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
751 <          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
752 <
753 <          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
754 <          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
755 <          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
744 >             dudx = dudx - (5.0_dp * &
745 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
746 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
747 >                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
748 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
749 >                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
750 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
751 >                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
752 >             dudy = dudy - (5.0_dp * &
753 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
754 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
755 >                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
756 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
757 >                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
758 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
759 >                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
760 >             dudz = dudz - (5.0_dp * &
761 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
762 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
763 >                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
764 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
765 >                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
766 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
767 >                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
768 >            
769 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
770 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
771 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
772 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
773 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
774 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
775 >            
776 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
777 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
778 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
779 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
780 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
781 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
782 >            
783 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
784 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
785 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
786 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
787 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
788 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
789 >        
790 >          else
791 >             pref =  pre14 * q_i / 3.0_dp
792 >             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
793 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
794 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
795 >             vpair = vpair + vterm
796 >             epot = epot + sw*vterm
797 >            
798 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
799 >                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
800 >                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
801 >                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
802 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
803 >                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
804 >                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
805 >                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
806 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
807 >                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
808 >                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
809 >                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
810 >            
811 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
812 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
813 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
814 >            
815 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
816 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
817 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
818 >            
819 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
820 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
821 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
822 >          
823 >          endif
824         endif
825 +    endif
826  
827 <       if (j_is_Dipole) then
827 >    if (i_is_Dipole) then
828  
829 <          if (i_is_SplitDipole) then
830 <             if (j_is_SplitDipole) then
831 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
832 <             else
833 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
834 <             endif
835 <             ri = 1.0_dp / BigR
836 <             scale = rij * ri                
829 >       if (j_is_Charge) then
830 >          
831 >          pref = pre12 * q_j * mu_i
832 >          
833 >          if (summationMethod .eq. UNDAMPED_WOLF) then
834 >             ri2 = riji * riji
835 >             ri3 = ri2 * riji
836 >
837 >             pref = pre12 * q_j * mu_i
838 >             vterm = pref * ct_i * (ri2 - rcuti2)
839 >             vpair = vpair + vterm
840 >             epot = epot + sw*vterm
841 >            
842 >             !! this has a + sign in the () because the rij vector is
843 >             !! r_j - r_i and the charge-dipole potential takes the origin
844 >             !! as the point dipole, which is atom j in this case.
845 >            
846 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
847 >                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
848 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
849 >                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
850 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
851 >                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
852 >            
853 >             duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
854 >             duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
855 >             duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
856 >
857            else
858 <             if (j_is_SplitDipole) then
859 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
858 >             if (i_is_SplitDipole) then
859 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
860                  ri = 1.0_dp / BigR
861 <                scale = rij * ri                            
862 <             else                
861 >                scale = rij * ri
862 >             else
863                  ri = riji
864                  scale = 1.0_dp
865               endif
866 +            
867 +             ri2 = ri * ri
868 +             ri3 = ri2 * ri
869 +             sc2 = scale * scale
870 +
871 +             pref = pre12 * q_j * mu_i
872 +             vterm = pref * ct_i * ri2 * scale
873 +             vpair = vpair + vterm
874 +             epot = epot + sw*vterm
875 +            
876 +             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
877 +             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
878 +             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
879 +            
880 +             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
881 +             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
882 +             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
883            endif
884 +       endif
885 +      
886 +       if (j_is_Dipole) then
887  
888 <          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
888 >          if (summationMethod .eq. UNDAMPED_WOLF) then
889 >             ri2 = riji * riji
890 >             ri3 = ri2 * riji
891 >             ri4 = ri2 * ri2
892  
893 <          ri2 = ri * ri
894 <          ri3 = ri2 * ri
895 <          ri4 = ri2 * ri2
896 <          sc2 = scale * scale
893 >             pref = pre22 * mu_i * mu_j
894 >             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
895 >             vpair = vpair + vterm
896 >             epot = epot + sw*vterm
897 >            
898 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
899 >            
900 >             dudx = dudx + sw*pref*3.0d0*ri4 &
901 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
902 >                         - sw*pref*3.0d0*rcuti4 &
903 >                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
904 >             dudy = dudy + sw*pref*3.0d0*ri4 &
905 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
906 >                         - sw*pref*3.0d0*rcuti4 &
907 >                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
908 >             dudz = dudz + sw*pref*3.0d0*ri4 &
909 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
910 >                         - sw*pref*3.0d0*rcuti4 &
911 >                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
912 >            
913 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
914 >                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
915 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
916 >                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
917 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
918 >                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
919 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
920 >                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
921 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
922 >                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
923 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
924 >                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
925  
926 <          pref = pre22 * mu_i * mu_j
927 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
928 <          vpair = vpair + vterm
929 <          epot = epot + sw * vterm
930 <          
931 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
932 <
933 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
934 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
935 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
936 <
937 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
938 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
939 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
940 <
941 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
942 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
943 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
926 >          else
927 >             if (i_is_SplitDipole) then
928 >                if (j_is_SplitDipole) then
929 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
930 >                else
931 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
932 >                endif
933 >                ri = 1.0_dp / BigR
934 >                scale = rij * ri                
935 >             else
936 >                if (j_is_SplitDipole) then
937 >                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
938 >                   ri = 1.0_dp / BigR
939 >                   scale = rij * ri                            
940 >                else                
941 >                   ri = riji
942 >                   scale = 1.0_dp
943 >                endif
944 >             endif
945 >            
946 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
947 >            
948 >             ri2 = ri * ri
949 >             ri3 = ri2 * ri
950 >             ri4 = ri2 * ri2
951 >             sc2 = scale * scale
952 >            
953 >             pref = pre22 * mu_i * mu_j
954 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
955 >             vpair = vpair + vterm
956 >             epot = epot + sw*vterm
957 >            
958 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
959 >            
960 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
961 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
962 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
963 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
964 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
965 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
966 >            
967 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
968 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
969 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
970 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
971 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
972 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
973 >            
974 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
975 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
976 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
977 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
978 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
979 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
980 >          endif
981         endif
668 –
982      endif
983  
984      if (i_is_Quadrupole) then
985         if (j_is_Charge) then
986 <          
986 >
987            ri2 = riji * riji
988            ri3 = ri2 * riji
989            ri4 = ri2 * ri2
990            cx2 = cx_i * cx_i
991            cy2 = cy_i * cy_i
992            cz2 = cz_i * cz_i
993 <          
994 <          pref = pre14 * q_j / 3.0_dp
995 <          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
996 <               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
997 <               qzz_i * (3.0_dp*cz2 - 1.0_dp))
998 <          vpair = vpair + vterm
999 <          epot = epot + sw * vterm
1000 <          
1001 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
1002 <               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1003 <               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1004 <               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1005 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
1006 <               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1007 <               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1008 <               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1009 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
1010 <               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1011 <               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1012 <               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1013 <          
1014 <          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1015 <          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1016 <          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1017 <          
1018 <          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1019 <          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1020 <          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1021 <          
1022 <          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
1023 <          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
1024 <          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
993 >
994 >          if (summationMethod .eq. UNDAMPED_WOLF) then
995 >             pref = pre14 * q_j / 3.0_dp
996 >             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
997 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
998 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
999 >             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1000 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1001 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1002 >             vpair = vpair + ( vterm1 - vterm2 )
1003 >             epot = epot + sw*( vterm1 - vterm2 )
1004 >            
1005 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1006 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1007 >                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1008 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1009 >                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1010 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1011 >                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1012 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1013 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1014 >                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1015 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1016 >                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1017 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1018 >                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1019 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1020 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1021 >                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1022 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1023 >                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1024 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1025 >                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1026 >            
1027 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1028 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1029 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1030 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1031 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1032 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1033 >            
1034 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1035 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1036 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1037 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1038 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1039 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1040 >            
1041 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1042 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1043 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1044 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1045 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1046 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1047 >
1048 >          else
1049 >             pref = pre14 * q_j / 3.0_dp
1050 >             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1051 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1052 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1053 >             vpair = vpair + vterm
1054 >             epot = epot + sw*vterm
1055 >            
1056 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1057 >                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1058 >                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1059 >                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1060 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1061 >                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1062 >                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1063 >                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1064 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1065 >                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1066 >                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1067 >                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1068 >            
1069 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1070 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1071 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1072 >            
1073 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1074 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1075 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1076 >            
1077 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1078 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1079 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1080 >          endif
1081         endif
1082      endif
1083 <      
1084 <    
1083 >
1084 >
1085      if (do_pot) then
1086   #ifdef IS_MPI
1087 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1088 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1087 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1088 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1089   #else
1090         pot = pot + epot
1091   #endif
1092      endif
1093 <        
1093 >
1094   #ifdef IS_MPI
1095      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1096      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1097      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1098 <    
1098 >
1099      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1100      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1101      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1102 <    
1102 >
1103      if (i_is_Dipole .or. i_is_Quadrupole) then
1104         t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1105         t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 765 | Line 1134 | contains
1134      f(1,atom1) = f(1,atom1) + dudx
1135      f(2,atom1) = f(2,atom1) + dudy
1136      f(3,atom1) = f(3,atom1) + dudz
1137 <    
1137 >
1138      f(1,atom2) = f(1,atom2) - dudx
1139      f(2,atom2) = f(2,atom2) - dudy
1140      f(3,atom2) = f(3,atom2) - dudz
1141 <    
1141 >
1142      if (i_is_Dipole .or. i_is_Quadrupole) then
1143         t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1144         t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 801 | Line 1170 | contains
1170      endif
1171  
1172   #endif
1173 <    
1173 >
1174   #ifdef IS_MPI
1175      id1 = AtomRowToGlobal(atom1)
1176      id2 = AtomColToGlobal(atom2)
# Line 811 | Line 1180 | contains
1180   #endif
1181  
1182      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1183 <      
1183 >
1184         fpair(1) = fpair(1) + dudx
1185         fpair(2) = fpair(2) + dudy
1186         fpair(3) = fpair(3) + dudz
# Line 820 | Line 1189 | contains
1189  
1190      return
1191    end subroutine doElectrostaticPair
1192 <  
1192 >
1193 >  !! calculates the switching functions and their derivatives for a given
1194 >  subroutine calc_switch(r, mu, scale, dscale)
1195 >
1196 >    real (kind=dp), intent(in) :: r, mu
1197 >    real (kind=dp), intent(inout) :: scale, dscale
1198 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1199 >
1200 >    ! distances must be in angstroms
1201 >    rl = 2.75d0
1202 >    ru = 3.75d0
1203 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1204 >    minRatio = mulow / (mu*mu)
1205 >    scaleVal = 1.0d0 - minRatio
1206 >    
1207 >    if (r.lt.rl) then
1208 >       scale = minRatio
1209 >       dscale = 0.0d0
1210 >    elseif (r.gt.ru) then
1211 >       scale = 1.0d0
1212 >       dscale = 0.0d0
1213 >    else
1214 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1215 >                        / ((ru - rl)**3)
1216 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1217 >    endif
1218 >        
1219 >    return
1220 >  end subroutine calc_switch
1221 >
1222 >  subroutine destroyElectrostaticTypes()
1223 >
1224 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1225 >
1226 >  end subroutine destroyElectrostaticTypes
1227 >
1228   end module electrostatic_module

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