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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2118 by gezelter, Fri Mar 11 15:53:18 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 76 | Line 110 | module electrostatic_module
110    public :: doElectrostaticPair
111    public :: getCharge
112    public :: getDipoleMoment
113 +  public :: pre22
114 +  public :: destroyElectrostaticTypes
115  
116    type :: Electrostatic
117       integer :: c_ident
# Line 83 | 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 93 | 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 137 | 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 165 | 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 256 | 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 287 | 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 318 | 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
321 –    
322 –    real (kind = dp), dimension(3) :: ul_i
323 –    real (kind = dp), dimension(3) :: ul_j
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
435 +    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
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
443 +    real (kind=dp) :: qxx_j, qyy_j, qzz_j
444 +    real (kind=dp) :: cx_i, cy_i, cz_i
445 +    real (kind=dp) :: cx_j, cy_j, cz_j
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
334 –    real (kind=dp) :: drdxj, drdyj, drdzj
335 –    real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
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 351 | 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  
359 –    drdxj = xhat
360 –    drdyj = yhat
361 –    drdzj = zhat
362 –
483      !! logicals
364 –
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
503 <       ul_i(1) = eFrame_Row(3,atom1)
504 <       ul_i(2) = eFrame_Row(6,atom1)
505 <       ul_i(3) = eFrame_Row(9,atom1)
503 >       uz_i(1) = eFrame_Row(3,atom1)
504 >       uz_i(2) = eFrame_Row(6,atom1)
505 >       uz_i(3) = eFrame_Row(9,atom1)
506   #else
507 <       ul_i(1) = eFrame(3,atom1)
508 <       ul_i(2) = eFrame(6,atom1)
509 <       ul_i(3) = eFrame(9,atom1)
507 >       uz_i(1) = eFrame(3,atom1)
508 >       uz_i(2) = eFrame(6,atom1)
509 >       uz_i(3) = eFrame(9,atom1)
510   #endif
511 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
511 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
512  
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
520 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
521 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
522 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
523 + #ifdef IS_MPI
524 +       ux_i(1) = eFrame_Row(1,atom1)
525 +       ux_i(2) = eFrame_Row(4,atom1)
526 +       ux_i(3) = eFrame_Row(7,atom1)
527 +       uy_i(1) = eFrame_Row(2,atom1)
528 +       uy_i(2) = eFrame_Row(5,atom1)
529 +       uy_i(3) = eFrame_Row(8,atom1)
530 +       uz_i(1) = eFrame_Row(3,atom1)
531 +       uz_i(2) = eFrame_Row(6,atom1)
532 +       uz_i(3) = eFrame_Row(9,atom1)
533 + #else
534 +       ux_i(1) = eFrame(1,atom1)
535 +       ux_i(2) = eFrame(4,atom1)
536 +       ux_i(3) = eFrame(7,atom1)
537 +       uy_i(1) = eFrame(2,atom1)
538 +       uy_i(2) = eFrame(5,atom1)
539 +       uy_i(3) = eFrame(8,atom1)
540 +       uz_i(1) = eFrame(3,atom1)
541 +       uz_i(2) = eFrame(6,atom1)
542 +       uz_i(3) = eFrame(9,atom1)
543 + #endif
544 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
545 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
546 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
547 +    endif
548 +
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
556 <       ul_j(1) = eFrame_Col(3,atom2)
557 <       ul_j(2) = eFrame_Col(6,atom2)
558 <       ul_j(3) = eFrame_Col(9,atom2)
556 >       uz_j(1) = eFrame_Col(3,atom2)
557 >       uz_j(2) = eFrame_Col(6,atom2)
558 >       uz_j(3) = eFrame_Col(9,atom2)
559   #else
560 <       ul_j(1) = eFrame(3,atom2)
561 <       ul_j(2) = eFrame(6,atom2)
562 <       ul_j(3) = eFrame(9,atom2)
560 >       uz_j(1) = eFrame(3,atom2)
561 >       uz_j(2) = eFrame(6,atom2)
562 >       uz_j(3) = eFrame(9,atom2)
563   #endif
564 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
564 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
565  
566         if (j_is_SplitDipole) then
567            d_j = ElectrostaticMap(me2)%split_dipole_distance
568         endif
569      endif
570  
571 +    if (j_is_Quadrupole) then
572 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
573 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
574 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
575 + #ifdef IS_MPI
576 +       ux_j(1) = eFrame_Col(1,atom2)
577 +       ux_j(2) = eFrame_Col(4,atom2)
578 +       ux_j(3) = eFrame_Col(7,atom2)
579 +       uy_j(1) = eFrame_Col(2,atom2)
580 +       uy_j(2) = eFrame_Col(5,atom2)
581 +       uy_j(3) = eFrame_Col(8,atom2)
582 +       uz_j(1) = eFrame_Col(3,atom2)
583 +       uz_j(2) = eFrame_Col(6,atom2)
584 +       uz_j(3) = eFrame_Col(9,atom2)
585 + #else
586 +       ux_j(1) = eFrame(1,atom2)
587 +       ux_j(2) = eFrame(4,atom2)
588 +       ux_j(3) = eFrame(7,atom2)
589 +       uy_j(1) = eFrame(2,atom2)
590 +       uy_j(2) = eFrame(5,atom2)
591 +       uy_j(3) = eFrame(8,atom2)
592 +       uz_j(1) = eFrame(3,atom2)
593 +       uz_j(2) = eFrame(6,atom2)
594 +       uz_j(3) = eFrame(9,atom2)
595 + #endif
596 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
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 +  
601      epot = 0.0_dp
602      dudx = 0.0_dp
603      dudy = 0.0_dp
604      dudz = 0.0_dp
605  
606 <    duduix = 0.0_dp
607 <    duduiy = 0.0_dp
608 <    duduiz = 0.0_dp
606 >    dudux_i = 0.0_dp
607 >    duduy_i = 0.0_dp
608 >    duduz_i = 0.0_dp
609  
610 <    dudujx = 0.0_dp
611 <    dudujy = 0.0_dp
612 <    dudujz = 0.0_dp
610 >    dudux_j = 0.0_dp
611 >    duduy_j = 0.0_dp
612 >    duduz_j = 0.0_dp
613  
614      if (i_is_Charge) then
615  
616         if (j_is_Charge) then
436 –          
437 –          vterm = pre11 * q_i * q_j * riji
438 –          vpair = vpair + vterm
439 –          epot = epot + sw*vterm
617  
618 <          dudr  = - sw * vterm * riji
618 >          if (summationMethod .eq. UNDAMPED_WOLF) then
619  
620 <          dudx = dudx + dudr * drdxj
621 <          dudy = dudy + dudr * drdyj
622 <          dudz = dudz + dudr * drdzj
623 <      
624 <       endif
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 <       if (j_is_Dipole) then
630 >          elseif (summationMethod .eq. DAMPED_WOLF) then
631  
632 <          if (j_is_SplitDipole) then
633 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
634 <             ri = 1.0_dp / BigR
635 <             scale = rij * ri
636 <          else
456 <             ri = riji
457 <             scale = 1.0_dp
458 <          endif
459 <
460 <          ri2 = ri * ri
461 <          ri3 = ri2 * ri
462 <          sc2 = scale * scale
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 <          pref = pre12 * q_i * mu_j
639 <          vterm = pref * ct_j * ri2 * scale
640 <          vpair = vpair + vterm
641 <          epot = epot + sw * vterm
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  
469 –          !! this has a + sign in the () because the rij vector is
470 –          !! r_j - r_i and the charge-dipole potential takes the origin
471 –          !! as the point dipole, which is atom j in this case.
472 –
473 –          dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
474 –          dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
475 –          dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
476 –
477 –          dudujx = dudujx - pref * sw * ri2 * xhat * scale
478 –          dudujy = dudujy - pref * sw * ri2 * yhat * scale
479 –          dudujz = dudujz - pref * sw * ri2 * zhat * scale
480 –          
481 –       endif
482 –
483 –    endif
484 –  
485 –    if (i_is_Dipole) then
486 –      
487 –       if (j_is_Charge) then
488 –
489 –          if (i_is_SplitDipole) then
490 –             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
491 –             ri = 1.0_dp / BigR
492 –             scale = rij * ri
647            else
494 –             ri = riji
495 –             scale = 1.0_dp
496 –          endif
648  
649 <          ri2 = ri * ri
650 <          ri3 = ri2 * ri
651 <          sc2 = scale * scale
649 >             vterm = pre11 * q_i * q_j * riji
650 >             vpair = vpair + vterm
651 >             epot = epot + sw*vterm
652              
653 <          pref = pre12 * q_j * mu_i
654 <          vterm = pref * ct_i * ri2 * scale
655 <          vpair = vpair + vterm
656 <          epot = epot + sw * vterm
653 >             dudr  = - sw * vterm * riji
654 >            
655 >             dudx = dudx + dudr * xhat
656 >             dudy = dudy + dudr * yhat
657 >             dudz = dudz + dudr * zhat
658  
659 <          dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
508 <          dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
509 <          dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
659 >          endif
660  
511 –          duduix = duduix + pref * sw * ri2 * xhat * scale
512 –          duduiy = duduiy + pref * sw * ri2 * yhat * scale
513 –          duduiz = duduiz + pref * sw * ri2 * zhat * scale
661         endif
662  
663         if (j_is_Dipole) then
664  
665 <          if (i_is_SplitDipole) then
666 <             if (j_is_SplitDipole) then
667 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
668 <             else
669 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
670 <             endif
671 <             ri = 1.0_dp / BigR
672 <             scale = rij * ri                
665 >          pref = pre12 * q_i * mu_j
666 >
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 >             !! 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            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                
695 >                scale = rij * ri
696 >             else
697                  ri = riji
698                  scale = 1.0_dp
699               endif
700 <          endif
700 >            
701 >             ri2 = ri * ri
702 >             ri3 = ri2 * ri
703 >             sc2 = scale * scale
704  
705 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
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 <          ri2 = ri * ri
723 <          ri3 = ri2 * ri
722 >          endif
723 >       endif
724 >
725 >       if (j_is_Quadrupole) then
726 >          ri2 = riji * riji
727 >          ri3 = ri2 * riji
728            ri4 = ri2 * ri2
729 <          sc2 = scale * scale
729 >          cx2 = cx_j * cx_j
730 >          cy2 = cy_j * cy_j
731 >          cz2 = cz_j * cz_j
732  
733 <          pref = pre22 * mu_i * mu_j
734 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
735 <          vpair = vpair + vterm
736 <          epot = epot + sw * vterm
737 <          
738 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
739 <
740 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
741 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
742 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
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 >             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 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
556 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
557 <          duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
827 >    if (i_is_Dipole) then
828  
829 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
830 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
831 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
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 (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
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 +          if (summationMethod .eq. UNDAMPED_WOLF) then
889 +             ri2 = riji * riji
890 +             ri3 = ri2 * riji
891 +             ri4 = ri2 * ri2
892 +
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 +          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
982      endif
983 <    
983 >
984 >    if (i_is_Quadrupole) then
985 >       if (j_is_Charge) then
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 >          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 >
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) - ul_i(2)*duduiz + ul_i(3)*duduiy
1105 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1106 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
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)
1106 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1107      endif
1108 +    if (i_is_Quadrupole) then
1109 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1110 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1111 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1112  
1113 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1114 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1115 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1116 +    endif
1117 +
1118      if (j_is_Dipole .or. j_is_Quadrupole) then
1119 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1120 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1121 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1119 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1120 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1121 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1122      endif
1123 +    if (j_is_Quadrupole) then
1124 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1125 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1126 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1127  
1128 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1129 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1130 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1131 +    endif
1132 +
1133   #else
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) - ul_i(2)*duduiz + ul_i(3)*duduiy
1144 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1145 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
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)
1145 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1146      endif
1147 <      
1147 >    if (i_is_Quadrupole) then
1148 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1149 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1150 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1151 >
1152 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1153 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1154 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1155 >    endif
1156 >
1157      if (j_is_Dipole .or. j_is_Quadrupole) then
1158 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1159 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1160 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1158 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1159 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1160 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1161      endif
1162 +    if (j_is_Quadrupole) then
1163 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1164 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1165 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1166 +
1167 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1168 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1169 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1170 +    endif
1171 +
1172   #endif
1173 <    
1173 >
1174   #ifdef IS_MPI
1175      id1 = AtomRowToGlobal(atom1)
1176      id2 = AtomColToGlobal(atom2)
# Line 624 | 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 633 | 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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