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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2156 by chrisfen, Fri Apr 8 22:13:41 2005 UTC vs.
Revision 2339 by chrisfen, Wed Sep 28 18:47:17 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 + #define __FORTRAN90
58 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
59 +
60    !! these prefactors convert the multipole interactions into kcal / mol
61    !! all were computed assuming distances are measured in angstroms
62    !! Charge-Charge, assuming charges are measured in electrons
# Line 68 | Line 71 | module electrostatic_module
71    !! This unit is also known affectionately as an esu centi-barn.
72    real(kind=dp), parameter :: pre14 = 69.13373_dp
73  
74 +  !! variables to handle different summation methods for long-range electrostatics:
75 +  integer, save :: summationMethod = NONE
76 +  logical, save :: summationMethodChecked = .false.
77 +  real(kind=DP), save :: defaultCutoff = 0.0_DP
78 +  logical, save :: haveDefaultCutoff = .false.
79 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
80 +  logical, save :: haveDampingAlpha = .false.
81 +  real(kind=DP), save :: dielectric = 0.0_DP
82 +  logical, save :: haveDielectric = .false.
83 +  real(kind=DP), save :: constERFC = 0.0_DP
84 +  real(kind=DP), save :: constEXP = 0.0_DP
85 +  logical, save :: haveDWAconstants = .false.
86 +  real(kind=dp), save :: rcuti = 0.0_dp
87 +  real(kind=dp), save :: rcuti2 = 0.0_dp
88 +  real(kind=dp), save :: rcuti3 = 0.0_dp
89 +  real(kind=dp), save :: rcuti4 = 0.0_dp
90 +  real(kind=dp), save :: alphaPi = 0.0_dp
91 +  real(kind=dp), save :: invRootPi = 0.0_dp
92 +  
93 + #ifdef __IFC
94 + ! error function for ifc version > 7.
95 +  double precision, external :: derfc
96 + #endif
97 +  
98 +  public :: setElectrostaticSummationMethod
99 +  public :: setElectrostaticCutoffRadius
100 +  public :: setDampedWolfAlpha
101 +  public :: setReactionFieldDielectric
102    public :: newElectrostaticType
103    public :: setCharge
104    public :: setDipoleMoment
# Line 77 | Line 108 | module electrostatic_module
108    public :: getCharge
109    public :: getDipoleMoment
110    public :: pre22
111 +  public :: destroyElectrostaticTypes
112  
113    type :: Electrostatic
114       integer :: c_ident
# Line 84 | Line 116 | module electrostatic_module
116       logical :: is_Dipole = .false.
117       logical :: is_SplitDipole = .false.
118       logical :: is_Quadrupole = .false.
119 +     logical :: is_Tap = .false.
120       real(kind=DP) :: charge = 0.0_DP
121       real(kind=DP) :: dipole_moment = 0.0_DP
122       real(kind=DP) :: split_dipole_distance = 0.0_DP
# Line 93 | Line 126 | contains
126    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
127  
128   contains
129 +
130 +  subroutine setElectrostaticSummationMethod(the_ESM)
131 +    integer, intent(in) :: the_ESM    
132 +
133 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
134 +       call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
135 +    endif
136 +
137 +    summationMethod = the_ESM
138 +
139 +  end subroutine setElectrostaticSummationMethod
140 +
141 +  subroutine setElectrostaticCutoffRadius(thisRcut)
142 +    real(kind=dp), intent(in) :: thisRcut
143 +    defaultCutoff = thisRcut
144 +    haveDefaultCutoff = .true.
145 +  end subroutine setElectrostaticCutoffRadius
146 +
147 +  subroutine setDampedWolfAlpha(thisAlpha)
148 +    real(kind=dp), intent(in) :: thisAlpha
149 +    dampingAlpha = thisAlpha
150 +    haveDampingAlpha = .true.
151 +  end subroutine setDampedWolfAlpha
152 +  
153 +  subroutine setReactionFieldDielectric(thisDielectric)
154 +    real(kind=dp), intent(in) :: thisDielectric
155 +    dielectric = thisDielectric
156 +    haveDielectric = .true.
157 +  end subroutine setReactionFieldDielectric
158  
159    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
160 <       is_SplitDipole, is_Quadrupole, status)
161 <    
160 >       is_SplitDipole, is_Quadrupole, is_Tap, status)
161 >
162      integer, intent(in) :: c_ident
163      logical, intent(in) :: is_Charge
164      logical, intent(in) :: is_Dipole
165      logical, intent(in) :: is_SplitDipole
166      logical, intent(in) :: is_Quadrupole
167 +    logical, intent(in) :: is_Tap
168      integer, intent(out) :: status
169      integer :: nAtypes, myATID, i, j
170  
171      status = 0
172      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
173 <    
173 >
174      !! Be simple-minded and assume that we need an ElectrostaticMap that
175      !! is the same size as the total number of atom types
176  
177      if (.not.allocated(ElectrostaticMap)) then
178 <      
178 >
179         nAtypes = getSize(atypes)
180 <    
180 >
181         if (nAtypes == 0) then
182            status = -1
183            return
184         end if
185 <      
185 >
186         if (.not. allocated(ElectrostaticMap)) then
187            allocate(ElectrostaticMap(nAtypes))
188         endif
189 <      
189 >
190      end if
191  
192      if (myATID .gt. size(ElectrostaticMap)) then
193         status = -1
194         return
195      endif
196 <    
196 >
197      ! set the values for ElectrostaticMap for this atom type:
198  
199      ElectrostaticMap(myATID)%c_ident = c_ident
# Line 138 | Line 201 | contains
201      ElectrostaticMap(myATID)%is_Dipole = is_Dipole
202      ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
203      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
204 <    
204 >    ElectrostaticMap(myATID)%is_Tap = is_Tap
205 >
206    end subroutine newElectrostaticType
207  
208    subroutine setCharge(c_ident, charge, status)
# Line 166 | Line 230 | contains
230         call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
231         status = -1
232         return
233 <    endif      
233 >    endif
234  
235      ElectrostaticMap(myATID)%charge = charge
236    end subroutine setCharge
# Line 257 | Line 321 | contains
321         status = -1
322         return
323      endif
324 <    
324 >
325      do i = 1, 3
326 <          ElectrostaticMap(myATID)%quadrupole_moments(i) = &
327 <               quadrupole_moments(i)
328 <       enddo
326 >       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
327 >            quadrupole_moments(i)
328 >    enddo
329  
330    end subroutine setQuadrupoleMoments
331  
332 <  
332 >
333    function getCharge(atid) result (c)
334      integer, intent(in) :: atid
335      integer :: localError
336      real(kind=dp) :: c
337 <    
337 >
338      if (.not.allocated(ElectrostaticMap)) then
339         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
340         return
341      end if
342 <    
342 >
343      if (.not.ElectrostaticMap(atid)%is_Charge) then
344         call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
345         return
346      endif
347 <    
347 >
348      c = ElectrostaticMap(atid)%charge
349    end function getCharge
350  
# Line 288 | Line 352 | contains
352      integer, intent(in) :: atid
353      integer :: localError
354      real(kind=dp) :: dm
355 <    
355 >
356      if (.not.allocated(ElectrostaticMap)) then
357         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
358         return
359      end if
360 <    
360 >
361      if (.not.ElectrostaticMap(atid)%is_Dipole) then
362         call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
363         return
364      endif
365 <    
365 >
366      dm = ElectrostaticMap(atid)%dipole_moment
367    end function getDipoleMoment
368  
369 +  subroutine checkSummationMethod()
370 +
371 +    if (.not.haveDefaultCutoff) then
372 +       call handleError("checkSummationMethod", "no Default Cutoff set!")
373 +    endif
374 +
375 +    rcuti = 1.0d0 / defaultCutoff
376 +    rcuti2 = rcuti*rcuti
377 +    rcuti3 = rcuti2*rcuti
378 +    rcuti4 = rcuti2*rcuti2
379 +
380 +    if (summationMethod .eq. DAMPED_WOLF) then
381 +       if (.not.haveDWAconstants) then
382 +          
383 +          if (.not.haveDampingAlpha) then
384 +             call handleError("checkSummationMethod", "no Damping Alpha set!")
385 +          endif
386 +          
387 +          if (.not.haveDefaultCutoff) then
388 +             call handleError("checkSummationMethod", "no Default Cutoff set!")
389 +          endif
390 +
391 +          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
392 +          constERFC = derfc(dampingAlpha*defaultCutoff)
393 +          invRootPi = 0.56418958354775628695d0
394 +          alphaPi = 2*dampingAlpha*invRootPi
395 +          
396 +          haveDWAconstants = .true.
397 +       endif
398 +    endif
399 +
400 +    if (summationMethod .eq. REACTION_FIELD) then
401 +       if (.not.haveDielectric) then
402 +          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
403 +       endif
404 +    endif
405 +
406 +    summationMethodChecked = .true.
407 +  end subroutine checkSummationMethod
408 +
409 +
410 +
411    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
412         vpair, fpair, pot, eFrame, f, t, do_pot)
413 <    
413 >
414      logical, intent(in) :: do_pot
415 <    
415 >
416      integer, intent(in) :: atom1, atom2
417      integer :: localError
418  
# Line 319 | Line 425 | contains
425      real( kind = dp ), dimension(9,nLocal) :: eFrame
426      real( kind = dp ), dimension(3,nLocal) :: f
427      real( kind = dp ), dimension(3,nLocal) :: t
428 <    
428 >
429      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
430      real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
431      real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
# Line 327 | Line 433 | contains
433  
434      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
435      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
436 +    logical :: i_is_Tap, j_is_Tap
437      integer :: me1, me2, id1, id2
438      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
439      real (kind=dp) :: qxx_i, qyy_i, qzz_i
# Line 336 | Line 443 | contains
443      real (kind=dp) :: cx2, cy2, cz2
444      real (kind=dp) :: ct_i, ct_j, ct_ij, a1
445      real (kind=dp) :: riji, ri, ri2, ri3, ri4
446 <    real (kind=dp) :: pref, vterm, epot, dudr    
446 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
447      real (kind=dp) :: xhat, yhat, zhat
448      real (kind=dp) :: dudx, dudy, dudz
342 –    real (kind=dp) :: drdxj, drdyj, drdzj
449      real (kind=dp) :: scale, sc2, bigR
450 +    real (kind=dp) :: varERFC, varEXP
451  
452      if (.not.allocated(ElectrostaticMap)) then
453         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
454         return
455      end if
456  
457 +    if (.not.summationMethodChecked) then
458 +       call checkSummationMethod()
459 +      
460 +    endif
461 +
462 +
463   #ifdef IS_MPI
464      me1 = atid_Row(atom1)
465      me2 = atid_Col(atom2)
# Line 363 | Line 476 | contains
476      yhat = d(2) * riji
477      zhat = d(3) * riji
478  
366 –    drdxj = xhat
367 –    drdyj = yhat
368 –    drdzj = zhat
369 –
479      !! logicals
371 –
480      i_is_Charge = ElectrostaticMap(me1)%is_Charge
481      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
482      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
483      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
484 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
485  
486      j_is_Charge = ElectrostaticMap(me2)%is_Charge
487      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
488      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
489      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
490 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
491  
492      if (i_is_Charge) then
493         q_i = ElectrostaticMap(me1)%charge      
494      endif
495 <    
495 >
496      if (i_is_Dipole) then
497         mu_i = ElectrostaticMap(me1)%dipole_moment
498   #ifdef IS_MPI
# Line 399 | Line 509 | contains
509         if (i_is_SplitDipole) then
510            d_i = ElectrostaticMap(me1)%split_dipole_distance
511         endif
512 <      
512 >
513      endif
514  
515      if (i_is_Quadrupole) then
# Line 432 | Line 542 | contains
542         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
543      endif
544  
435 –
545      if (j_is_Charge) then
546         q_j = ElectrostaticMap(me2)%charge      
547      endif
548 <    
548 >
549      if (j_is_Dipole) then
550         mu_j = ElectrostaticMap(me2)%dipole_moment
551   #ifdef IS_MPI
# Line 448 | Line 557 | contains
557         uz_j(2) = eFrame(6,atom2)
558         uz_j(3) = eFrame(9,atom2)
559   #endif
560 <       ct_j = uz_j(1)*drdxj + uz_j(2)*drdyj + uz_j(3)*drdzj
560 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
561  
562         if (j_is_SplitDipole) then
563            d_j = ElectrostaticMap(me2)%split_dipole_distance
# Line 484 | Line 593 | contains
593         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
594         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
595      endif
596 <
596 >  
597      epot = 0.0_dp
598      dudx = 0.0_dp
599      dudy = 0.0_dp
# Line 501 | Line 610 | contains
610      if (i_is_Charge) then
611  
612         if (j_is_Charge) then
504 –          
505 –          vterm = pre11 * q_i * q_j * riji
506 –          vpair = vpair + vterm
507 –          epot = epot + sw*vterm
613  
614 <          dudr  = - sw * vterm * riji
614 >          if (summationMethod .eq. UNDAMPED_WOLF) then
615  
616 <          dudx = dudx + dudr * drdxj
617 <          dudy = dudy + dudr * drdyj
618 <          dudz = dudz + dudr * drdzj
619 <      
616 >             vterm = pre11 * q_i * q_j * (riji - rcuti)
617 >             vpair = vpair + vterm
618 >             epot = epot + sw*vterm
619 >            
620 >             dudr  = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti)
621 >            
622 >             dudx = dudx + dudr * d(1)
623 >             dudy = dudy + dudr * d(2)
624 >             dudz = dudz + dudr * d(3)
625 >
626 >          elseif (summationMethod .eq. DAMPED_WOLF) then
627 >
628 >             varERFC = derfc(dampingAlpha*rij)
629 >             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
630 >             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
631 >             vpair = vpair + vterm
632 >             epot = epot + sw*vterm
633 >            
634 >             dudr  = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji &
635 >                                                 + alphaPi*varEXP) &
636 >                                         - rcuti*(constERFC*rcuti2 &
637 >                                                 + alphaPi*constEXP) )
638 >            
639 >             dudx = dudx + dudr * d(1)
640 >             dudy = dudy + dudr * d(2)
641 >             dudz = dudz + dudr * d(3)
642 >
643 >          else
644 >
645 >             vterm = pre11 * q_i * q_j * riji
646 >             vpair = vpair + vterm
647 >             epot = epot + sw*vterm
648 >            
649 >             dudr  = - sw * vterm * riji
650 >            
651 >             dudx = dudx + dudr * xhat
652 >             dudy = dudy + dudr * yhat
653 >             dudz = dudz + dudr * zhat
654 >
655 >          endif
656 >
657         endif
658  
659         if (j_is_Dipole) then
660  
661 <          if (j_is_SplitDipole) then
520 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
521 <             ri = 1.0_dp / BigR
522 <             scale = rij * ri
523 <          else
524 <             ri = riji
525 <             scale = 1.0_dp
526 <          endif
661 >          pref = pre12 * q_i * mu_j
662  
663 <          ri2 = ri * ri
664 <          ri3 = ri2 * ri
665 <          sc2 = scale * scale
663 >          if (summationMethod .eq. UNDAMPED_WOLF) then
664 >             ri2 = riji * riji
665 >             ri3 = ri2 * riji
666 >
667 >             pref = pre12 * q_i * mu_j
668 >             vterm = - pref * ct_j * (ri2 - rcuti2)
669 >             vpair = vpair + vterm
670 >             epot = epot + sw*vterm
671              
672 <          pref = pre12 * q_i * mu_j
673 <          vterm = - pref * ct_j * ri2 * scale
674 <          vpair = vpair + vterm
675 <          epot = epot + sw * vterm
672 >             !! this has a + sign in the () because the rij vector is
673 >             !! r_j - r_i and the charge-dipole potential takes the origin
674 >             !! as the point dipole, which is atom j in this case.
675 >            
676 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
677 >                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
678 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
679 >                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
680 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
681 >                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
682 >            
683 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
684 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
685 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
686  
687 <          !! this has a + sign in the () because the rij vector is
688 <          !! r_j - r_i and the charge-dipole potential takes the origin
689 <          !! as the point dipole, which is atom j in this case.
687 >          else
688 >             if (j_is_SplitDipole) then
689 >                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
690 >                ri = 1.0_dp / BigR
691 >                scale = rij * ri
692 >             else
693 >                ri = riji
694 >                scale = 1.0_dp
695 >             endif
696 >            
697 >             ri2 = ri * ri
698 >             ri3 = ri2 * ri
699 >             sc2 = scale * scale
700  
701 <          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
702 <          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
703 <          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
701 >             pref = pre12 * q_i * mu_j
702 >             vterm = - pref * ct_j * ri2 * scale
703 >             vpair = vpair + vterm
704 >             epot = epot + sw*vterm
705 >            
706 >             !! this has a + sign in the () because the rij vector is
707 >             !! r_j - r_i and the charge-dipole potential takes the origin
708 >             !! as the point dipole, which is atom j in this case.
709 >            
710 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
711 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
712 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
713 >            
714 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
715 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
716 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
717  
718 <          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
546 <          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
547 <          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
548 <          
718 >          endif
719         endif
720  
721         if (j_is_Quadrupole) then
# Line 556 | Line 726 | contains
726            cy2 = cy_j * cy_j
727            cz2 = cz_j * cz_j
728  
729 <
730 <          pref =  pre14 * q_i / 1.0_dp
731 <          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
732 <               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
733 <               qzz_j * (3.0_dp*cz2 - 1.0_dp))
734 <          vpair = vpair + vterm
735 <          epot = epot + sw * vterm
736 <
737 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
738 <               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
569 <               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
570 <               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
571 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
572 <               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
573 <               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
574 <               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
575 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
576 <               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
577 <               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
578 <               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
579 <          
580 <          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
581 <          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
582 <          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
583 <
584 <          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
585 <          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
586 <          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
587 <
588 <          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
589 <          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
590 <          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
591 <       endif
592 <
593 <    endif
594 <  
595 <    if (i_is_Dipole) then
596 <      
597 <       if (j_is_Charge) then
598 <
599 <          if (i_is_SplitDipole) then
600 <             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
601 <             ri = 1.0_dp / BigR
602 <             scale = rij * ri
603 <          else
604 <             ri = riji
605 <             scale = 1.0_dp
606 <          endif
607 <
608 <          ri2 = ri * ri
609 <          ri3 = ri2 * ri
610 <          sc2 = scale * scale
729 >          if (summationMethod .eq. UNDAMPED_WOLF) then
730 >             pref =  pre14 * q_i / 3.0_dp
731 >             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
732 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
733 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
734 >             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
735 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
736 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
737 >             vpair = vpair + ( vterm1 - vterm2 )
738 >             epot = epot + sw*( vterm1 - vterm2 )
739              
740 <          pref = pre12 * q_j * mu_i
741 <          vterm = pref * ct_i * ri2 * scale
742 <          vpair = vpair + vterm
743 <          epot = epot + sw * vterm
744 <
745 <          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
746 <          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
747 <          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
748 <
749 <          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
750 <          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
751 <          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
740 >             dudx = dudx - (5.0_dp * &
741 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
742 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
743 >                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
744 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
745 >                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
746 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
747 >                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
748 >             dudy = dudy - (5.0_dp * &
749 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
750 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
751 >                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
752 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
753 >                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
754 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
755 >                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
756 >             dudz = dudz - (5.0_dp * &
757 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
758 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
759 >                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
760 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
761 >                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
762 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
763 >                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
764 >            
765 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
766 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
767 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
768 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
769 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
770 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
771 >            
772 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
773 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
774 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
775 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
776 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
777 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
778 >            
779 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
780 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
781 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
782 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
783 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
784 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
785 >        
786 >          else
787 >             pref =  pre14 * q_i / 3.0_dp
788 >             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
789 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
790 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
791 >             vpair = vpair + vterm
792 >             epot = epot + sw*vterm
793 >            
794 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
795 >                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
796 >                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
797 >                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
798 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
799 >                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
800 >                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
801 >                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
802 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
803 >                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
804 >                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
805 >                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
806 >            
807 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
808 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
809 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
810 >            
811 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
812 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
813 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
814 >            
815 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
816 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
817 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
818 >          
819 >          endif
820         endif
821 +    endif
822  
823 <       if (j_is_Dipole) then
823 >    if (i_is_Dipole) then
824  
825 <          if (i_is_SplitDipole) then
826 <             if (j_is_SplitDipole) then
827 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
828 <             else
829 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
830 <             endif
831 <             ri = 1.0_dp / BigR
832 <             scale = rij * ri                
825 >       if (j_is_Charge) then
826 >          
827 >          pref = pre12 * q_j * mu_i
828 >          
829 >          if (summationMethod .eq. UNDAMPED_WOLF) then
830 >             ri2 = riji * riji
831 >             ri3 = ri2 * riji
832 >
833 >             pref = pre12 * q_j * mu_i
834 >             vterm = pref * ct_i * (ri2 - rcuti2)
835 >             vpair = vpair + vterm
836 >             epot = epot + sw*vterm
837 >            
838 >             !! this has a + sign in the () because the rij vector is
839 >             !! r_j - r_i and the charge-dipole potential takes the origin
840 >             !! as the point dipole, which is atom j in this case.
841 >            
842 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
843 >                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
844 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
845 >                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
846 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
847 >                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
848 >            
849 >             duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
850 >             duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
851 >             duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
852 >
853            else
854 <             if (j_is_SplitDipole) then
855 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
854 >             if (i_is_SplitDipole) then
855 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
856                  ri = 1.0_dp / BigR
857 <                scale = rij * ri                            
858 <             else                
857 >                scale = rij * ri
858 >             else
859                  ri = riji
860                  scale = 1.0_dp
861               endif
862 +            
863 +             ri2 = ri * ri
864 +             ri3 = ri2 * ri
865 +             sc2 = scale * scale
866 +
867 +             pref = pre12 * q_j * mu_i
868 +             vterm = pref * ct_i * ri2 * scale
869 +             vpair = vpair + vterm
870 +             epot = epot + sw*vterm
871 +            
872 +             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
873 +             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
874 +             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
875 +            
876 +             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
877 +             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
878 +             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
879            endif
880 +       endif
881 +      
882 +       if (j_is_Dipole) then
883  
884 <          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
884 >          if (summationMethod .eq. UNDAMPED_WOLF) then
885 >             ri2 = riji * riji
886 >             ri3 = ri2 * riji
887 >             ri4 = ri2 * ri2
888  
889 <          ri2 = ri * ri
890 <          ri3 = ri2 * ri
891 <          ri4 = ri2 * ri2
892 <          sc2 = scale * scale
889 >             pref = pre22 * mu_i * mu_j
890 >             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
891 >             vpair = vpair + vterm
892 >             epot = epot + sw*vterm
893 >            
894 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
895 >            
896 >             dudx = dudx + sw*pref*3.0d0*ri4 &
897 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
898 >                         - sw*pref*3.0d0*rcuti4 &
899 >                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
900 >             dudy = dudy + sw*pref*3.0d0*ri4 &
901 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
902 >                         - sw*pref*3.0d0*rcuti4 &
903 >                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
904 >             dudz = dudz + sw*pref*3.0d0*ri4 &
905 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
906 >                         - sw*pref*3.0d0*rcuti4 &
907 >                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
908 >            
909 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
910 >                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
911 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
912 >                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
913 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
914 >                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
915 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
916 >                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
917 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
918 >                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
919 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
920 >                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
921  
922 <          pref = pre22 * mu_i * mu_j
923 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
924 <          vpair = vpair + vterm
925 <          epot = epot + sw * vterm
926 <          
927 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
928 <
929 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
930 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
931 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
932 <
933 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
934 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
935 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
936 <
937 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
938 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
939 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
922 >          else
923 >             if (i_is_SplitDipole) then
924 >                if (j_is_SplitDipole) then
925 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
926 >                else
927 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
928 >                endif
929 >                ri = 1.0_dp / BigR
930 >                scale = rij * ri                
931 >             else
932 >                if (j_is_SplitDipole) then
933 >                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
934 >                   ri = 1.0_dp / BigR
935 >                   scale = rij * ri                            
936 >                else                
937 >                   ri = riji
938 >                   scale = 1.0_dp
939 >                endif
940 >             endif
941 >            
942 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
943 >            
944 >             ri2 = ri * ri
945 >             ri3 = ri2 * ri
946 >             ri4 = ri2 * ri2
947 >             sc2 = scale * scale
948 >            
949 >             pref = pre22 * mu_i * mu_j
950 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
951 >             vpair = vpair + vterm
952 >             epot = epot + sw*vterm
953 >            
954 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
955 >            
956 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
957 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
958 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
959 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
960 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
961 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
962 >            
963 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
964 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
965 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
966 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
967 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
968 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
969 >            
970 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
971 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
972 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
973 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
974 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
975 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
976 >          endif
977         endif
673 –
978      endif
979  
980      if (i_is_Quadrupole) then
981         if (j_is_Charge) then
982 <          
982 >
983            ri2 = riji * riji
984            ri3 = ri2 * riji
985            ri4 = ri2 * ri2
986            cx2 = cx_i * cx_i
987            cy2 = cy_i * cy_i
988            cz2 = cz_i * cz_i
989 <          
990 <          pref = pre14 * q_j / 1.0_dp
991 <          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
992 <               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
993 <               qzz_i * (3.0_dp*cz2 - 1.0_dp))
994 <          vpair = vpair + vterm
995 <          epot = epot + sw * vterm
996 <          
997 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
998 <               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
999 <               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1000 <               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1001 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
1002 <               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1003 <               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1004 <               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1005 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
1006 <               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1007 <               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1008 <               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1009 <          
1010 <          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1011 <          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1012 <          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1013 <          
1014 <          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1015 <          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1016 <          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1017 <          
1018 <          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
1019 <          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
1020 <          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
989 >
990 >          if (summationMethod .eq. UNDAMPED_WOLF) then
991 >             pref = pre14 * q_j / 3.0_dp
992 >             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
993 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
994 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
995 >             vterm2 = pref * rcuti3*( 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 + ( vterm1 - vterm2 )
999 >             epot = epot + sw*( vterm1 - vterm2 )
1000 >            
1001 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1002 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1003 >                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1004 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1005 >                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1006 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1007 >                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1008 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1009 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1010 >                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1011 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1012 >                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1013 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1014 >                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1015 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1016 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1017 >                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1018 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1019 >                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1020 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1021 >                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1022 >            
1023 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1024 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1025 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1026 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1027 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1028 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1029 >            
1030 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1031 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1032 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1033 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1034 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1035 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1036 >            
1037 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1038 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1039 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1040 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1041 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1042 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1043 >
1044 >          else
1045 >             pref = pre14 * q_j / 3.0_dp
1046 >             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1047 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1048 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1049 >             vpair = vpair + vterm
1050 >             epot = epot + sw*vterm
1051 >            
1052 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1053 >                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1054 >                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1055 >                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1056 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1057 >                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1058 >                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1059 >                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1060 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1061 >                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1062 >                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1063 >                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1064 >            
1065 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1066 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1067 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1068 >            
1069 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1070 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1071 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1072 >            
1073 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1074 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1075 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1076 >          endif
1077         endif
1078      endif
1079 <      
1080 <    
1079 >
1080 >
1081      if (do_pot) then
1082   #ifdef IS_MPI
1083         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 726 | Line 1086 | contains
1086         pot = pot + epot
1087   #endif
1088      endif
1089 <        
1089 >
1090   #ifdef IS_MPI
1091      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1092      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1093      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1094 <    
1094 >
1095      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1096      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1097      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1098 <    
1098 >
1099      if (i_is_Dipole .or. i_is_Quadrupole) then
1100         t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1101         t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 770 | Line 1130 | contains
1130      f(1,atom1) = f(1,atom1) + dudx
1131      f(2,atom1) = f(2,atom1) + dudy
1132      f(3,atom1) = f(3,atom1) + dudz
1133 <    
1133 >
1134      f(1,atom2) = f(1,atom2) - dudx
1135      f(2,atom2) = f(2,atom2) - dudy
1136      f(3,atom2) = f(3,atom2) - dudz
1137 <    
1137 >
1138      if (i_is_Dipole .or. i_is_Quadrupole) then
1139         t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1140         t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 806 | Line 1166 | contains
1166      endif
1167  
1168   #endif
1169 <    
1169 >
1170   #ifdef IS_MPI
1171      id1 = AtomRowToGlobal(atom1)
1172      id2 = AtomColToGlobal(atom2)
# Line 816 | Line 1176 | contains
1176   #endif
1177  
1178      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1179 <      
1179 >
1180         fpair(1) = fpair(1) + dudx
1181         fpair(2) = fpair(2) + dudy
1182         fpair(3) = fpair(3) + dudz
# Line 825 | Line 1185 | contains
1185  
1186      return
1187    end subroutine doElectrostaticPair
1188 <  
1188 >
1189 >  !! calculates the switching functions and their derivatives for a given
1190 >  subroutine calc_switch(r, mu, scale, dscale)
1191 >
1192 >    real (kind=dp), intent(in) :: r, mu
1193 >    real (kind=dp), intent(inout) :: scale, dscale
1194 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1195 >
1196 >    ! distances must be in angstroms
1197 >    rl = 2.75d0
1198 >    ru = 3.75d0
1199 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1200 >    minRatio = mulow / (mu*mu)
1201 >    scaleVal = 1.0d0 - minRatio
1202 >    
1203 >    if (r.lt.rl) then
1204 >       scale = minRatio
1205 >       dscale = 0.0d0
1206 >    elseif (r.gt.ru) then
1207 >       scale = 1.0d0
1208 >       dscale = 0.0d0
1209 >    else
1210 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1211 >                        / ((ru - rl)**3)
1212 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1213 >    endif
1214 >        
1215 >    return
1216 >  end subroutine calc_switch
1217 >
1218 >  subroutine destroyElectrostaticTypes()
1219 >
1220 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1221 >
1222 >  end subroutine destroyElectrostaticTypes
1223 >
1224   end module electrostatic_module

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