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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 2343 by chrisfen, Tue Oct 4 19:33:22 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 76 | Line 107 | module electrostatic_module
107    public :: doElectrostaticPair
108    public :: getCharge
109    public :: getDipoleMoment
110 +  public :: pre22
111 +  public :: destroyElectrostaticTypes
112  
113    type :: Electrostatic
114       integer :: c_ident
# Line 83 | 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 127 | contains
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 137 | 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 165 | 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 256 | 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 287 | 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 318 | 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
321 –    
322 –    real (kind = dp), dimension(3) :: ul_i
323 –    real (kind = dp), dimension(3) :: ul_j
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
432 +    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
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
440 +    real (kind=dp) :: qxx_j, qyy_j, qzz_j
441 +    real (kind=dp) :: cx_i, cy_i, cz_i
442 +    real (kind=dp) :: cx_j, cy_j, cz_j
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
334 –    real (kind=dp) :: drdxj, drdyj, drdzj
335 –    real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
449      real (kind=dp) :: scale, sc2, bigR
450 +    real (kind=dp) :: varERFC, varEXP
451 +    real (kind=dp) :: limScale
452  
453      if (.not.allocated(ElectrostaticMap)) then
454         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
455         return
456      end if
457  
458 +    if (.not.summationMethodChecked) then
459 +       call checkSummationMethod()
460 +      
461 +    endif
462 +
463 +
464   #ifdef IS_MPI
465      me1 = atid_Row(atom1)
466      me2 = atid_Col(atom2)
# Line 351 | Line 472 | contains
472      !! some variables we'll need independent of electrostatic type:
473  
474      riji = 1.0d0 / rij
475 <
475 >  
476      xhat = d(1) * riji
477      yhat = d(2) * riji
478      zhat = d(3) * riji
479  
359 –    drdxj = xhat
360 –    drdyj = yhat
361 –    drdzj = zhat
362 –
480      !! logicals
364 –
481      i_is_Charge = ElectrostaticMap(me1)%is_Charge
482      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
483      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
484      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
485 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
486  
487      j_is_Charge = ElectrostaticMap(me2)%is_Charge
488      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
489      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
490      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
491 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
492  
493      if (i_is_Charge) then
494         q_i = ElectrostaticMap(me1)%charge      
495      endif
496 <    
496 >
497      if (i_is_Dipole) then
498         mu_i = ElectrostaticMap(me1)%dipole_moment
499   #ifdef IS_MPI
500 <       ul_i(1) = eFrame_Row(3,atom1)
501 <       ul_i(2) = eFrame_Row(6,atom1)
502 <       ul_i(3) = eFrame_Row(9,atom1)
500 >       uz_i(1) = eFrame_Row(3,atom1)
501 >       uz_i(2) = eFrame_Row(6,atom1)
502 >       uz_i(3) = eFrame_Row(9,atom1)
503   #else
504 <       ul_i(1) = eFrame(3,atom1)
505 <       ul_i(2) = eFrame(6,atom1)
506 <       ul_i(3) = eFrame(9,atom1)
504 >       uz_i(1) = eFrame(3,atom1)
505 >       uz_i(2) = eFrame(6,atom1)
506 >       uz_i(3) = eFrame(9,atom1)
507   #endif
508 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
508 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
509  
510         if (i_is_SplitDipole) then
511            d_i = ElectrostaticMap(me1)%split_dipole_distance
512         endif
513 <      
513 >
514      endif
515  
516 +    if (i_is_Quadrupole) then
517 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
518 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
519 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
520 + #ifdef IS_MPI
521 +       ux_i(1) = eFrame_Row(1,atom1)
522 +       ux_i(2) = eFrame_Row(4,atom1)
523 +       ux_i(3) = eFrame_Row(7,atom1)
524 +       uy_i(1) = eFrame_Row(2,atom1)
525 +       uy_i(2) = eFrame_Row(5,atom1)
526 +       uy_i(3) = eFrame_Row(8,atom1)
527 +       uz_i(1) = eFrame_Row(3,atom1)
528 +       uz_i(2) = eFrame_Row(6,atom1)
529 +       uz_i(3) = eFrame_Row(9,atom1)
530 + #else
531 +       ux_i(1) = eFrame(1,atom1)
532 +       ux_i(2) = eFrame(4,atom1)
533 +       ux_i(3) = eFrame(7,atom1)
534 +       uy_i(1) = eFrame(2,atom1)
535 +       uy_i(2) = eFrame(5,atom1)
536 +       uy_i(3) = eFrame(8,atom1)
537 +       uz_i(1) = eFrame(3,atom1)
538 +       uz_i(2) = eFrame(6,atom1)
539 +       uz_i(3) = eFrame(9,atom1)
540 + #endif
541 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
542 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
543 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
544 +    endif
545 +
546      if (j_is_Charge) then
547         q_j = ElectrostaticMap(me2)%charge      
548      endif
549 <    
549 >
550      if (j_is_Dipole) then
551         mu_j = ElectrostaticMap(me2)%dipole_moment
552   #ifdef IS_MPI
553 <       ul_j(1) = eFrame_Col(3,atom2)
554 <       ul_j(2) = eFrame_Col(6,atom2)
555 <       ul_j(3) = eFrame_Col(9,atom2)
553 >       uz_j(1) = eFrame_Col(3,atom2)
554 >       uz_j(2) = eFrame_Col(6,atom2)
555 >       uz_j(3) = eFrame_Col(9,atom2)
556   #else
557 <       ul_j(1) = eFrame(3,atom2)
558 <       ul_j(2) = eFrame(6,atom2)
559 <       ul_j(3) = eFrame(9,atom2)
557 >       uz_j(1) = eFrame(3,atom2)
558 >       uz_j(2) = eFrame(6,atom2)
559 >       uz_j(3) = eFrame(9,atom2)
560   #endif
561 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
561 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
562  
563         if (j_is_SplitDipole) then
564            d_j = ElectrostaticMap(me2)%split_dipole_distance
565         endif
566      endif
567  
568 +    if (j_is_Quadrupole) then
569 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
570 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
571 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
572 + #ifdef IS_MPI
573 +       ux_j(1) = eFrame_Col(1,atom2)
574 +       ux_j(2) = eFrame_Col(4,atom2)
575 +       ux_j(3) = eFrame_Col(7,atom2)
576 +       uy_j(1) = eFrame_Col(2,atom2)
577 +       uy_j(2) = eFrame_Col(5,atom2)
578 +       uy_j(3) = eFrame_Col(8,atom2)
579 +       uz_j(1) = eFrame_Col(3,atom2)
580 +       uz_j(2) = eFrame_Col(6,atom2)
581 +       uz_j(3) = eFrame_Col(9,atom2)
582 + #else
583 +       ux_j(1) = eFrame(1,atom2)
584 +       ux_j(2) = eFrame(4,atom2)
585 +       ux_j(3) = eFrame(7,atom2)
586 +       uy_j(1) = eFrame(2,atom2)
587 +       uy_j(2) = eFrame(5,atom2)
588 +       uy_j(3) = eFrame(8,atom2)
589 +       uz_j(1) = eFrame(3,atom2)
590 +       uz_j(2) = eFrame(6,atom2)
591 +       uz_j(3) = eFrame(9,atom2)
592 + #endif
593 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
594 +       cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
595 +       cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
596 +    endif
597 +  
598      epot = 0.0_dp
599      dudx = 0.0_dp
600      dudy = 0.0_dp
601      dudz = 0.0_dp
602  
603 <    duduix = 0.0_dp
604 <    duduiy = 0.0_dp
605 <    duduiz = 0.0_dp
603 >    dudux_i = 0.0_dp
604 >    duduy_i = 0.0_dp
605 >    duduz_i = 0.0_dp
606  
607 <    dudujx = 0.0_dp
608 <    dudujy = 0.0_dp
609 <    dudujz = 0.0_dp
607 >    dudux_j = 0.0_dp
608 >    duduy_j = 0.0_dp
609 >    duduz_j = 0.0_dp
610  
611      if (i_is_Charge) then
612  
613         if (j_is_Charge) then
436 –          
437 –          vterm = pre11 * q_i * q_j * riji
438 –          vpair = vpair + vterm
439 –          epot = epot + sw*vterm
614  
615 <          dudr  = - sw * vterm * riji
615 >          if (summationMethod .eq. UNDAMPED_WOLF) then
616  
617 <          dudx = dudx + dudr * drdxj
618 <          dudy = dudy + dudr * drdyj
619 <          dudz = dudz + dudr * drdzj
620 <      
621 <       endif
617 >             vterm = pre11 * q_i * q_j * (riji - rcuti)
618 >             vpair = vpair + vterm
619 >             epot = epot + sw*vterm
620 >            
621 >             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji
622 >            
623 >             dudx = dudx + dudr * d(1)
624 >             dudy = dudy + dudr * d(2)
625 >             dudz = dudz + dudr * d(3)
626  
627 <       if (j_is_Dipole) then
627 >          elseif (summationMethod .eq. DAMPED_WOLF) then
628  
629 <          if (j_is_SplitDipole) then
630 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
631 <             ri = 1.0_dp / BigR
632 <             scale = rij * ri
633 <          else
456 <             ri = riji
457 <             scale = 1.0_dp
458 <          endif
459 <
460 <          ri2 = ri * ri
461 <          ri3 = ri2 * ri
462 <          sc2 = scale * scale
629 >             varERFC = derfc(dampingAlpha*rij)
630 >             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
631 >             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
632 >             vpair = vpair + vterm
633 >             epot = epot + sw*vterm
634              
635 <          pref = pre12 * q_i * mu_j
636 <          vterm = pref * ct_j * ri2 * scale
637 <          vpair = vpair + vterm
638 <          epot = epot + sw * vterm
635 >             dudr  = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji &
636 >                                                  + alphaPi*varEXP) &
637 >                                                 - (constERFC*rcuti2 &
638 >                                                    + alphaPi*constEXP)) )
639 >            
640 >             dudx = dudx + dudr * d(1)
641 >             dudy = dudy + dudr * d(2)
642 >             dudz = dudz + dudr * d(3)
643  
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
644            else
494 –             ri = riji
495 –             scale = 1.0_dp
496 –          endif
645  
646 <          ri2 = ri * ri
647 <          ri3 = ri2 * ri
648 <          sc2 = scale * scale
646 >             vterm = pre11 * q_i * q_j * riji
647 >             vpair = vpair + vterm
648 >             epot = epot + sw*vterm
649              
650 <          pref = pre12 * q_j * mu_i
651 <          vterm = pref * ct_i * ri2 * scale
652 <          vpair = vpair + vterm
653 <          epot = epot + sw * vterm
650 >             dudr  = - sw * vterm * riji
651 >            
652 >             dudx = dudx + dudr * xhat
653 >             dudy = dudy + dudr * yhat
654 >             dudz = dudz + dudr * zhat
655  
656 <          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)
656 >          endif
657  
511 –          duduix = duduix + pref * sw * ri2 * xhat * scale
512 –          duduiy = duduiy + pref * sw * ri2 * yhat * scale
513 –          duduiz = duduiz + pref * sw * ri2 * zhat * scale
658         endif
659  
660         if (j_is_Dipole) then
661  
662 <          if (i_is_SplitDipole) then
663 <             if (j_is_SplitDipole) then
664 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
665 <             else
666 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
667 <             endif
668 <             ri = 1.0_dp / BigR
669 <             scale = rij * ri                
662 >          pref = pre12 * q_i * mu_j
663 >
664 >          if (summationMethod .eq. UNDAMPED_WOLF) then
665 >             ri2 = riji * riji
666 >             ri3 = ri2 * riji
667 >
668 >             pref = pre12 * q_i * mu_j
669 >             vterm = - pref * ct_j * (ri2 - rcuti2)
670 >             vpair = vpair + vterm
671 >             epot = epot + sw*vterm
672 >            
673 >             !! this has a + sign in the () because the rij vector is
674 >             !! r_j - r_i and the charge-dipole potential takes the origin
675 >             !! as the point dipole, which is atom j in this case.
676 >            
677 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
678 >                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
679 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
680 >                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
681 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
682 >                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
683 >            
684 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
685 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
686 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
687 >
688            else
689               if (j_is_SplitDipole) then
690                  BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
691                  ri = 1.0_dp / BigR
692 <                scale = rij * ri                            
693 <             else                
692 >                scale = rij * ri
693 >             else
694                  ri = riji
695                  scale = 1.0_dp
696               endif
697 <          endif
697 >            
698 >             ri2 = ri * ri
699 >             ri3 = ri2 * ri
700 >             sc2 = scale * scale
701  
702 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
702 >             pref = pre12 * q_i * mu_j
703 >             vterm = - pref * ct_j * ri2 * scale
704 >             vpair = vpair + vterm
705 >             epot = epot + sw*vterm
706 >            
707 >             !! this has a + sign in the () because the rij vector is
708 >             !! r_j - r_i and the charge-dipole potential takes the origin
709 >             !! as the point dipole, which is atom j in this case.
710 >            
711 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
712 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
713 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
714 >            
715 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
716 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
717 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
718  
719 <          ri2 = ri * ri
720 <          ri3 = ri2 * ri
719 >          endif
720 >       endif
721 >
722 >       if (j_is_Quadrupole) then
723 >          ri2 = riji * riji
724 >          ri3 = ri2 * riji
725            ri4 = ri2 * ri2
726 <          sc2 = scale * scale
726 >          cx2 = cx_j * cx_j
727 >          cy2 = cy_j * cy_j
728 >          cz2 = cz_j * cz_j
729  
730 <          pref = pre22 * mu_i * mu_j
731 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
732 <          vpair = vpair + vterm
733 <          epot = epot + sw * vterm
734 <          
735 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
736 <
737 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
738 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
739 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
730 >          if (summationMethod .eq. UNDAMPED_WOLF) then
731 >             pref =  pre14 * q_i / 3.0_dp
732 >             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
733 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
734 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
735 >             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
736 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
737 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
738 >             vpair = vpair + ( vterm1 - vterm2 )
739 >             epot = epot + sw*( vterm1 - vterm2 )
740 >            
741 >             dudx = dudx - (5.0_dp * &
742 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
743 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
744 >                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
745 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
746 >                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
747 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
748 >                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
749 >             dudy = dudy - (5.0_dp * &
750 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
751 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
752 >                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
753 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
754 >                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
755 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
756 >                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
757 >             dudz = dudz - (5.0_dp * &
758 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
759 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
760 >                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
761 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
762 >                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
763 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
764 >                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
765 >            
766 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
767 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
768 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
769 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
770 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
771 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
772 >            
773 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
774 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
775 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
776 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
777 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
778 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
779 >            
780 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
781 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
782 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
783 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
784 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
785 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
786 >        
787 >          else
788 >             pref =  pre14 * q_i / 3.0_dp
789 >             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
790 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
791 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
792 >             vpair = vpair + vterm
793 >             epot = epot + sw*vterm
794 >            
795 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
796 >                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
797 >                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
798 >                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
799 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
800 >                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
801 >                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
802 >                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
803 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
804 >                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
805 >                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
806 >                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
807 >            
808 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
809 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
810 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
811 >            
812 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
813 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
814 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
815 >            
816 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
817 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
818 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
819 >          
820 >          endif
821 >       endif
822 >    endif
823  
824 <          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)
824 >    if (i_is_Dipole) then
825  
826 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
827 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
828 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
826 >       if (j_is_Charge) then
827 >          
828 >          pref = pre12 * q_j * mu_i
829 >          
830 >          if (summationMethod .eq. UNDAMPED_WOLF) then
831 >             ri2 = riji * riji
832 >             ri3 = ri2 * riji
833 >
834 >             pref = pre12 * q_j * mu_i
835 >             vterm = pref * ct_i * (ri2 - rcuti2)
836 >             vpair = vpair + vterm
837 >             epot = epot + sw*vterm
838 >            
839 >             !! this has a + sign in the () because the rij vector is
840 >             !! r_j - r_i and the charge-dipole potential takes the origin
841 >             !! as the point dipole, which is atom j in this case.
842 >            
843 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
844 >                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
845 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
846 >                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
847 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
848 >                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
849 >            
850 >             duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
851 >             duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
852 >             duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
853 >
854 >          else
855 >             if (i_is_SplitDipole) then
856 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
857 >                ri = 1.0_dp / BigR
858 >                scale = rij * ri
859 >             else
860 >                ri = riji
861 >                scale = 1.0_dp
862 >             endif
863 >            
864 >             ri2 = ri * ri
865 >             ri3 = ri2 * ri
866 >             sc2 = scale * scale
867 >
868 >             pref = pre12 * q_j * mu_i
869 >             vterm = pref * ct_i * ri2 * scale
870 >             vpair = vpair + vterm
871 >             epot = epot + sw*vterm
872 >            
873 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
874 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
875 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
876 >            
877 >             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
878 >             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
879 >             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
880 >          endif
881         endif
882 +      
883 +       if (j_is_Dipole) then
884  
885 +          if (summationMethod .eq. UNDAMPED_WOLF) then
886 +             ri2 = riji * riji
887 +             ri3 = ri2 * riji
888 +             ri4 = ri2 * ri2
889 +
890 +             pref = pre22 * mu_i * mu_j
891 +             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
892 +             vpair = vpair + vterm
893 +             epot = epot + sw*vterm
894 +            
895 +             a1 = 5.0d0 * ct_i * ct_j - ct_ij
896 +            
897 +             dudx = dudx + sw*pref*3.0d0*ri4 &
898 +                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
899 +                         - sw*pref*3.0d0*rcuti4 &
900 +                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
901 +             dudy = dudy + sw*pref*3.0d0*ri4 &
902 +                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
903 +                         - sw*pref*3.0d0*rcuti4 &
904 +                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
905 +             dudz = dudz + sw*pref*3.0d0*ri4 &
906 +                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
907 +                         - sw*pref*3.0d0*rcuti4 &
908 +                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
909 +            
910 +             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
911 +                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
912 +             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
913 +                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
914 +             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
915 +                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
916 +             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
917 +                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
918 +             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
919 +                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
920 +             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
921 +                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
922 +
923 +          else
924 +             if (i_is_SplitDipole) then
925 +                if (j_is_SplitDipole) then
926 +                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
927 +                else
928 +                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
929 +                endif
930 +                ri = 1.0_dp / BigR
931 +                scale = rij * ri                
932 +             else
933 +                if (j_is_SplitDipole) then
934 +                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
935 +                   ri = 1.0_dp / BigR
936 +                   scale = rij * ri                            
937 +                else                
938 +                   ri = riji
939 +                   scale = 1.0_dp
940 +                endif
941 +             endif
942 +            
943 +             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
944 +            
945 +             ri2 = ri * ri
946 +             ri3 = ri2 * ri
947 +             ri4 = ri2 * ri2
948 +             sc2 = scale * scale
949 +            
950 +             pref = pre22 * mu_i * mu_j
951 +             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
952 +             vpair = vpair + vterm
953 +             epot = epot + sw*vterm
954 +            
955 +             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
956 +            
957 +             dudx = dudx + sw*pref*3.0d0*ri4*scale &
958 +                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
959 +             dudy = dudy + sw*pref*3.0d0*ri4*scale &
960 +                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
961 +             dudz = dudz + sw*pref*3.0d0*ri4*scale &
962 +                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
963 +            
964 +             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
965 +                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
966 +             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
967 +                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
968 +             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
969 +                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
970 +            
971 +             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
972 +                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
973 +             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
974 +                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
975 +             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
976 +                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
977 +          endif
978 +       endif
979      endif
980 <    
980 >
981 >    if (i_is_Quadrupole) then
982 >       if (j_is_Charge) then
983 >
984 >          ri2 = riji * riji
985 >          ri3 = ri2 * riji
986 >          ri4 = ri2 * ri2
987 >          cx2 = cx_i * cx_i
988 >          cy2 = cy_i * cy_i
989 >          cz2 = cz_i * cz_i
990 >
991 >          if (summationMethod .eq. UNDAMPED_WOLF) then
992 >             pref = pre14 * q_j / 3.0_dp
993 >             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
994 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
995 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
996 >             vterm2 = pref * rcuti3*( 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 >             vpair = vpair + ( vterm1 - vterm2 )
1000 >             epot = epot + sw*( vterm1 - vterm2 )
1001 >            
1002 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1003 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1004 >                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1005 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1006 >                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1007 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1008 >                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1009 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1010 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1011 >                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1012 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1013 >                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1014 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1015 >                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1016 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1017 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1018 >                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1019 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1020 >                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1021 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1022 >                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1023 >            
1024 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1025 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1026 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1027 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1028 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1029 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1030 >            
1031 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1032 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1033 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1034 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1035 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1036 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1037 >            
1038 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1039 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1040 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1041 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1042 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1043 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1044 >
1045 >          else
1046 >             pref = pre14 * q_j / 3.0_dp
1047 >             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1048 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1049 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1050 >             vpair = vpair + vterm
1051 >             epot = epot + sw*vterm
1052 >            
1053 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1054 >                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1055 >                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1056 >                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1057 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1058 >                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1059 >                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1060 >                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1061 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1062 >                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1063 >                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1064 >                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1065 >            
1066 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1067 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1068 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1069 >            
1070 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1071 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1072 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1073 >            
1074 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1075 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1076 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1077 >          endif
1078 >       endif
1079 >    endif
1080 >
1081 >
1082      if (do_pot) then
1083   #ifdef IS_MPI
1084         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 571 | Line 1087 | contains
1087         pot = pot + epot
1088   #endif
1089      endif
1090 <        
1090 >
1091   #ifdef IS_MPI
1092      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1093      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1094      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1095 <    
1095 >
1096      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1097      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1098      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1099 <    
1099 >
1100      if (i_is_Dipole .or. i_is_Quadrupole) then
1101 <       t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1102 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1103 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1101 >       t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1102 >       t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1103 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1104      endif
1105 +    if (i_is_Quadrupole) then
1106 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1107 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1108 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1109  
1110 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1111 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1112 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1113 +    endif
1114 +
1115      if (j_is_Dipole .or. j_is_Quadrupole) then
1116 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1117 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1118 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1116 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1117 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1118 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1119      endif
1120 +    if (j_is_Quadrupole) then
1121 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1122 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1123 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1124  
1125 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1126 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1127 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1128 +    endif
1129 +
1130   #else
1131      f(1,atom1) = f(1,atom1) + dudx
1132      f(2,atom1) = f(2,atom1) + dudy
1133      f(3,atom1) = f(3,atom1) + dudz
1134 <    
1134 >
1135      f(1,atom2) = f(1,atom2) - dudx
1136      f(2,atom2) = f(2,atom2) - dudy
1137      f(3,atom2) = f(3,atom2) - dudz
1138 <    
1138 >
1139      if (i_is_Dipole .or. i_is_Quadrupole) then
1140 <       t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1141 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1142 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1140 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1141 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1142 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1143      endif
1144 <      
1144 >    if (i_is_Quadrupole) then
1145 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1146 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1147 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1148 >
1149 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1150 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1151 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1152 >    endif
1153 >
1154      if (j_is_Dipole .or. j_is_Quadrupole) then
1155 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1156 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1157 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1155 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1156 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1157 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1158      endif
1159 +    if (j_is_Quadrupole) then
1160 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1161 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1162 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1163 +
1164 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1165 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1166 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1167 +    endif
1168 +
1169   #endif
1170 <    
1170 >
1171   #ifdef IS_MPI
1172      id1 = AtomRowToGlobal(atom1)
1173      id2 = AtomColToGlobal(atom2)
# Line 624 | Line 1177 | contains
1177   #endif
1178  
1179      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1180 <      
1180 >
1181         fpair(1) = fpair(1) + dudx
1182         fpair(2) = fpair(2) + dudy
1183         fpair(3) = fpair(3) + dudz
# Line 633 | Line 1186 | contains
1186  
1187      return
1188    end subroutine doElectrostaticPair
1189 <  
1189 >
1190 >  !! calculates the switching functions and their derivatives for a given
1191 >  subroutine calc_switch(r, mu, scale, dscale)
1192 >
1193 >    real (kind=dp), intent(in) :: r, mu
1194 >    real (kind=dp), intent(inout) :: scale, dscale
1195 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1196 >
1197 >    ! distances must be in angstroms
1198 >    rl = 2.75d0
1199 >    ru = 3.75d0
1200 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1201 >    minRatio = mulow / (mu*mu)
1202 >    scaleVal = 1.0d0 - minRatio
1203 >    
1204 >    if (r.lt.rl) then
1205 >       scale = minRatio
1206 >       dscale = 0.0d0
1207 >    elseif (r.gt.ru) then
1208 >       scale = 1.0d0
1209 >       dscale = 0.0d0
1210 >    else
1211 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1212 >                        / ((ru - rl)**3)
1213 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1214 >    endif
1215 >        
1216 >    return
1217 >  end subroutine calc_switch
1218 >
1219 >  subroutine destroyElectrostaticTypes()
1220 >
1221 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1222 >
1223 >  end subroutine destroyElectrostaticTypes
1224 >
1225   end module electrostatic_module

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