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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2105 by gezelter, Thu Mar 10 17:54:58 2005 UTC vs.
Revision 2339 by chrisfen, Wed Sep 28 18:47:17 2005 UTC

# Line 40 | Line 40 | module electrostatic_module
40   !!
41  
42   module electrostatic_module
43 <  
43 >
44    use force_globals
45    use definitions
46    use atype_module
# Line 54 | Line 54 | module electrostatic_module
54  
55    PRIVATE
56  
57 + #define __FORTRAN90
58 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
59 +
60 +  !! these prefactors convert the multipole interactions into kcal / mol
61 +  !! all were computed assuming distances are measured in angstroms
62 +  !! Charge-Charge, assuming charges are measured in electrons
63    real(kind=dp), parameter :: pre11 = 332.0637778_dp
64 <  real(kind=dp), parameter :: pre12 = 69.13291783_dp
65 <  real(kind=dp), parameter :: pre22 = 14.39289874_dp
66 <  real(kind=dp), parameter :: pre14 = 0.0_dp
64 >  !! Charge-Dipole, assuming charges are measured in electrons, and
65 >  !! dipoles are measured in debyes
66 >  real(kind=dp), parameter :: pre12 = 69.13373_dp
67 >  !! Dipole-Dipole, assuming dipoles are measured in debyes
68 >  real(kind=dp), parameter :: pre22 = 14.39325_dp
69 >  !! Charge-Quadrupole, assuming charges are measured in electrons, and
70 >  !! quadrupoles are measured in 10^-26 esu cm^2
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 67 | 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 74 | 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 84 | 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 128 | 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 156 | 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 247 | 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 278 | 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 309 | 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
312 –    
313 –    real (kind = dp), dimension(3) :: ul_i
314 –    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
325 –    real (kind=dp) :: drdxj, drdyj, drdzj
326 –    real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
449      real (kind=dp) :: scale, sc2, bigR
450 +    real (kind=dp) :: varERFC, varEXP
451  
452      if (.not.allocated(ElectrostaticMap)) then
453         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
454         return
455      end if
456  
457 +    if (.not.summationMethodChecked) then
458 +       call checkSummationMethod()
459 +      
460 +    endif
461 +
462 +
463   #ifdef IS_MPI
464      me1 = atid_Row(atom1)
465      me2 = atid_Col(atom2)
# Line 347 | Line 476 | contains
476      yhat = d(2) * riji
477      zhat = d(3) * riji
478  
350 –    drdxj = xhat
351 –    drdyj = yhat
352 –    drdzj = zhat
353 –
479      !! logicals
355 –
480      i_is_Charge = ElectrostaticMap(me1)%is_Charge
481      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
482      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
483      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
484 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
485  
486      j_is_Charge = ElectrostaticMap(me2)%is_Charge
487      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
488      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
489      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
490 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
491  
492      if (i_is_Charge) then
493         q_i = ElectrostaticMap(me1)%charge      
494      endif
495 <    
495 >
496      if (i_is_Dipole) then
497         mu_i = ElectrostaticMap(me1)%dipole_moment
498   #ifdef IS_MPI
499 <       ul_i(1) = eFrame_Row(3,atom1)
500 <       ul_i(2) = eFrame_Row(6,atom1)
501 <       ul_i(3) = eFrame_Row(9,atom1)
499 >       uz_i(1) = eFrame_Row(3,atom1)
500 >       uz_i(2) = eFrame_Row(6,atom1)
501 >       uz_i(3) = eFrame_Row(9,atom1)
502   #else
503 <       ul_i(1) = eFrame(3,atom1)
504 <       ul_i(2) = eFrame(6,atom1)
505 <       ul_i(3) = eFrame(9,atom1)
503 >       uz_i(1) = eFrame(3,atom1)
504 >       uz_i(2) = eFrame(6,atom1)
505 >       uz_i(3) = eFrame(9,atom1)
506   #endif
507 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
507 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
508  
509         if (i_is_SplitDipole) then
510            d_i = ElectrostaticMap(me1)%split_dipole_distance
511         endif
512 <      
512 >
513      endif
514  
515 +    if (i_is_Quadrupole) then
516 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
517 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
518 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
519 + #ifdef IS_MPI
520 +       ux_i(1) = eFrame_Row(1,atom1)
521 +       ux_i(2) = eFrame_Row(4,atom1)
522 +       ux_i(3) = eFrame_Row(7,atom1)
523 +       uy_i(1) = eFrame_Row(2,atom1)
524 +       uy_i(2) = eFrame_Row(5,atom1)
525 +       uy_i(3) = eFrame_Row(8,atom1)
526 +       uz_i(1) = eFrame_Row(3,atom1)
527 +       uz_i(2) = eFrame_Row(6,atom1)
528 +       uz_i(3) = eFrame_Row(9,atom1)
529 + #else
530 +       ux_i(1) = eFrame(1,atom1)
531 +       ux_i(2) = eFrame(4,atom1)
532 +       ux_i(3) = eFrame(7,atom1)
533 +       uy_i(1) = eFrame(2,atom1)
534 +       uy_i(2) = eFrame(5,atom1)
535 +       uy_i(3) = eFrame(8,atom1)
536 +       uz_i(1) = eFrame(3,atom1)
537 +       uz_i(2) = eFrame(6,atom1)
538 +       uz_i(3) = eFrame(9,atom1)
539 + #endif
540 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
541 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
542 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
543 +    endif
544 +
545      if (j_is_Charge) then
546         q_j = ElectrostaticMap(me2)%charge      
547      endif
548 <    
548 >
549      if (j_is_Dipole) then
550         mu_j = ElectrostaticMap(me2)%dipole_moment
551   #ifdef IS_MPI
552 <       ul_j(1) = eFrame_Col(3,atom2)
553 <       ul_j(2) = eFrame_Col(6,atom2)
554 <       ul_j(3) = eFrame_Col(9,atom2)
552 >       uz_j(1) = eFrame_Col(3,atom2)
553 >       uz_j(2) = eFrame_Col(6,atom2)
554 >       uz_j(3) = eFrame_Col(9,atom2)
555   #else
556 <       ul_j(1) = eFrame(3,atom2)
557 <       ul_j(2) = eFrame(6,atom2)
558 <       ul_j(3) = eFrame(9,atom2)
556 >       uz_j(1) = eFrame(3,atom2)
557 >       uz_j(2) = eFrame(6,atom2)
558 >       uz_j(3) = eFrame(9,atom2)
559   #endif
560 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
560 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
561  
562         if (j_is_SplitDipole) then
563            d_j = ElectrostaticMap(me2)%split_dipole_distance
564         endif
565      endif
566  
567 +    if (j_is_Quadrupole) then
568 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
569 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
570 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
571 + #ifdef IS_MPI
572 +       ux_j(1) = eFrame_Col(1,atom2)
573 +       ux_j(2) = eFrame_Col(4,atom2)
574 +       ux_j(3) = eFrame_Col(7,atom2)
575 +       uy_j(1) = eFrame_Col(2,atom2)
576 +       uy_j(2) = eFrame_Col(5,atom2)
577 +       uy_j(3) = eFrame_Col(8,atom2)
578 +       uz_j(1) = eFrame_Col(3,atom2)
579 +       uz_j(2) = eFrame_Col(6,atom2)
580 +       uz_j(3) = eFrame_Col(9,atom2)
581 + #else
582 +       ux_j(1) = eFrame(1,atom2)
583 +       ux_j(2) = eFrame(4,atom2)
584 +       ux_j(3) = eFrame(7,atom2)
585 +       uy_j(1) = eFrame(2,atom2)
586 +       uy_j(2) = eFrame(5,atom2)
587 +       uy_j(3) = eFrame(8,atom2)
588 +       uz_j(1) = eFrame(3,atom2)
589 +       uz_j(2) = eFrame(6,atom2)
590 +       uz_j(3) = eFrame(9,atom2)
591 + #endif
592 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
593 +       cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
594 +       cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
595 +    endif
596 +  
597      epot = 0.0_dp
598      dudx = 0.0_dp
599      dudy = 0.0_dp
600      dudz = 0.0_dp
601  
602 <    duduix = 0.0_dp
603 <    duduiy = 0.0_dp
604 <    duduiz = 0.0_dp
602 >    dudux_i = 0.0_dp
603 >    duduy_i = 0.0_dp
604 >    duduz_i = 0.0_dp
605  
606 <    dudujx = 0.0_dp
607 <    dudujy = 0.0_dp
608 <    dudujz = 0.0_dp
606 >    dudux_j = 0.0_dp
607 >    duduy_j = 0.0_dp
608 >    duduz_j = 0.0_dp
609  
610      if (i_is_Charge) then
611  
612         if (j_is_Charge) then
427 –          
428 –          vterm = pre11 * q_i * q_j * riji
429 –          vpair = vpair + vterm
430 –          epot = epot + sw*vterm
613  
614 <          dudr  = - sw * vterm * riji
614 >          if (summationMethod .eq. UNDAMPED_WOLF) then
615  
616 <          dudx = dudx + dudr * drdxj
617 <          dudy = dudy + dudr * drdyj
618 <          dudz = dudz + dudr * drdzj
619 <      
620 <       endif
616 >             vterm = pre11 * q_i * q_j * (riji - rcuti)
617 >             vpair = vpair + vterm
618 >             epot = epot + sw*vterm
619 >            
620 >             dudr  = -sw*pre11*q_i*q_j * (riji*riji*riji - rcuti2*rcuti)
621 >            
622 >             dudx = dudx + dudr * d(1)
623 >             dudy = dudy + dudr * d(2)
624 >             dudz = dudz + dudr * d(3)
625  
626 <       if (j_is_Dipole) then
626 >          elseif (summationMethod .eq. DAMPED_WOLF) then
627  
628 <          if (j_is_SplitDipole) then
629 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
630 <             ri = 1.0_dp / BigR
631 <             scale = rij * ri
632 <          else
447 <             ri = riji
448 <             scale = 1.0_dp
449 <          endif
450 <
451 <          ri2 = ri * ri
452 <          ri3 = ri2 * ri
453 <          sc2 = scale * scale
628 >             varERFC = derfc(dampingAlpha*rij)
629 >             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
630 >             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
631 >             vpair = vpair + vterm
632 >             epot = epot + sw*vterm
633              
634 <          pref = pre12 * q_i * mu_j
635 <          vterm = pref * ct_j * ri2 * scale
636 <          vpair = vpair + vterm
637 <          epot = epot + sw * vterm
634 >             dudr  = -sw*pre11*q_i*q_j * ( riji*(varERFC*riji*riji &
635 >                                                 + alphaPi*varEXP) &
636 >                                         - rcuti*(constERFC*rcuti2 &
637 >                                                 + alphaPi*constEXP) )
638 >            
639 >             dudx = dudx + dudr * d(1)
640 >             dudy = dudy + dudr * d(2)
641 >             dudz = dudz + dudr * d(3)
642  
460 –          !! this has a + sign in the () because the rij vector is
461 –          !! r_j - r_i and the charge-dipole potential takes the origin
462 –          !! as the point dipole, which is atom j in this case.
463 –
464 –          dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
465 –          dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
466 –          dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
467 –
468 –          dudujx = dudujx - pref * sw * ri2 * xhat * scale
469 –          dudujy = dudujy - pref * sw * ri2 * yhat * scale
470 –          dudujz = dudujz - pref * sw * ri2 * zhat * scale
471 –          
472 –       endif
473 –
474 –    endif
475 –  
476 –    if (i_is_Dipole) then
477 –      
478 –       if (j_is_Charge) then
479 –
480 –          if (i_is_SplitDipole) then
481 –             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
482 –             ri = 1.0_dp / BigR
483 –             scale = rij * ri
643            else
485 –             ri = riji
486 –             scale = 1.0_dp
487 –          endif
644  
645 <          ri2 = ri * ri
646 <          ri3 = ri2 * ri
647 <          sc2 = scale * scale
645 >             vterm = pre11 * q_i * q_j * riji
646 >             vpair = vpair + vterm
647 >             epot = epot + sw*vterm
648              
649 <          pref = pre12 * q_j * mu_i
650 <          vterm = pref * ct_i * ri2 * scale
651 <          vpair = vpair + vterm
652 <          epot = epot + sw * vterm
649 >             dudr  = - sw * vterm * riji
650 >            
651 >             dudx = dudx + dudr * xhat
652 >             dudy = dudy + dudr * yhat
653 >             dudz = dudz + dudr * zhat
654  
655 <          dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
499 <          dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
500 <          dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
655 >          endif
656  
502 –          duduix = duduix + pref * sw * ri2 * xhat * scale
503 –          duduiy = duduiy + pref * sw * ri2 * yhat * scale
504 –          duduiz = duduiz + pref * sw * ri2 * zhat * scale
657         endif
658  
659         if (j_is_Dipole) then
660  
661 <          if (i_is_SplitDipole) then
662 <             if (j_is_SplitDipole) then
663 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
664 <             else
665 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
666 <             endif
667 <             ri = 1.0_dp / BigR
668 <             scale = rij * ri                
661 >          pref = pre12 * q_i * mu_j
662 >
663 >          if (summationMethod .eq. UNDAMPED_WOLF) then
664 >             ri2 = riji * riji
665 >             ri3 = ri2 * riji
666 >
667 >             pref = pre12 * q_i * mu_j
668 >             vterm = - pref * ct_j * (ri2 - rcuti2)
669 >             vpair = vpair + vterm
670 >             epot = epot + sw*vterm
671 >            
672 >             !! this has a + sign in the () because the rij vector is
673 >             !! r_j - r_i and the charge-dipole potential takes the origin
674 >             !! as the point dipole, which is atom j in this case.
675 >            
676 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
677 >                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
678 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
679 >                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
680 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
681 >                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
682 >            
683 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
684 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
685 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
686 >
687            else
688               if (j_is_SplitDipole) then
689                  BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
690                  ri = 1.0_dp / BigR
691 <                scale = rij * ri                            
692 <             else                
691 >                scale = rij * ri
692 >             else
693                  ri = riji
694                  scale = 1.0_dp
695               endif
696 <          endif
696 >            
697 >             ri2 = ri * ri
698 >             ri3 = ri2 * ri
699 >             sc2 = scale * scale
700  
701 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
701 >             pref = pre12 * q_i * mu_j
702 >             vterm = - pref * ct_j * ri2 * scale
703 >             vpair = vpair + vterm
704 >             epot = epot + sw*vterm
705 >            
706 >             !! this has a + sign in the () because the rij vector is
707 >             !! r_j - r_i and the charge-dipole potential takes the origin
708 >             !! as the point dipole, which is atom j in this case.
709 >            
710 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
711 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
712 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
713 >            
714 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
715 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
716 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
717  
718 <          ri2 = ri * ri
719 <          ri3 = ri2 * ri
718 >          endif
719 >       endif
720 >
721 >       if (j_is_Quadrupole) then
722 >          ri2 = riji * riji
723 >          ri3 = ri2 * riji
724            ri4 = ri2 * ri2
725 <          sc2 = scale * scale
725 >          cx2 = cx_j * cx_j
726 >          cy2 = cy_j * cy_j
727 >          cz2 = cz_j * cz_j
728  
729 <          pref = pre22 * mu_i * mu_j
730 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
731 <          vpair = vpair + vterm
732 <          epot = epot + sw * vterm
733 <          
734 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
729 >          if (summationMethod .eq. UNDAMPED_WOLF) then
730 >             pref =  pre14 * q_i / 3.0_dp
731 >             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
732 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
733 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
734 >             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
735 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
736 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
737 >             vpair = vpair + ( vterm1 - vterm2 )
738 >             epot = epot + sw*( vterm1 - vterm2 )
739 >            
740 >             dudx = dudx - (5.0_dp * &
741 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
742 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
743 >                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
744 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
745 >                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
746 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
747 >                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
748 >             dudy = dudy - (5.0_dp * &
749 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
750 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
751 >                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
752 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
753 >                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
754 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
755 >                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
756 >             dudz = dudz - (5.0_dp * &
757 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
758 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
759 >                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
760 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
761 >                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
762 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
763 >                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
764 >            
765 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
766 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
767 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
768 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
769 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
770 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
771 >            
772 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
773 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
774 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
775 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
776 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
777 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
778 >            
779 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
780 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
781 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
782 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
783 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
784 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
785 >        
786 >          else
787 >             pref =  pre14 * q_i / 3.0_dp
788 >             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
789 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
790 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
791 >             vpair = vpair + vterm
792 >             epot = epot + sw*vterm
793 >            
794 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
795 >                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
796 >                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
797 >                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
798 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
799 >                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
800 >                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
801 >                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
802 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
803 >                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
804 >                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
805 >                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
806 >            
807 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
808 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
809 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
810 >            
811 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
812 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
813 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
814 >            
815 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
816 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
817 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
818 >          
819 >          endif
820 >       endif
821 >    endif
822  
823 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
543 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
544 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
823 >    if (i_is_Dipole) then
824  
825 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
826 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
827 <          duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
825 >       if (j_is_Charge) then
826 >          
827 >          pref = pre12 * q_j * mu_i
828 >          
829 >          if (summationMethod .eq. UNDAMPED_WOLF) then
830 >             ri2 = riji * riji
831 >             ri3 = ri2 * riji
832  
833 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
834 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
835 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
833 >             pref = pre12 * q_j * mu_i
834 >             vterm = pref * ct_i * (ri2 - rcuti2)
835 >             vpair = vpair + vterm
836 >             epot = epot + sw*vterm
837 >            
838 >             !! this has a + sign in the () because the rij vector is
839 >             !! r_j - r_i and the charge-dipole potential takes the origin
840 >             !! as the point dipole, which is atom j in this case.
841 >            
842 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
843 >                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
844 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
845 >                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
846 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
847 >                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
848 >            
849 >             duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
850 >             duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
851 >             duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
852 >
853 >          else
854 >             if (i_is_SplitDipole) then
855 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
856 >                ri = 1.0_dp / BigR
857 >                scale = rij * ri
858 >             else
859 >                ri = riji
860 >                scale = 1.0_dp
861 >             endif
862 >            
863 >             ri2 = ri * ri
864 >             ri3 = ri2 * ri
865 >             sc2 = scale * scale
866 >
867 >             pref = pre12 * q_j * mu_i
868 >             vterm = pref * ct_i * ri2 * scale
869 >             vpair = vpair + vterm
870 >             epot = epot + sw*vterm
871 >            
872 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
873 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
874 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
875 >            
876 >             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
877 >             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
878 >             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
879 >          endif
880         endif
881 +      
882 +       if (j_is_Dipole) then
883  
884 +          if (summationMethod .eq. UNDAMPED_WOLF) then
885 +             ri2 = riji * riji
886 +             ri3 = ri2 * riji
887 +             ri4 = ri2 * ri2
888 +
889 +             pref = pre22 * mu_i * mu_j
890 +             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
891 +             vpair = vpair + vterm
892 +             epot = epot + sw*vterm
893 +            
894 +             a1 = 5.0d0 * ct_i * ct_j - ct_ij
895 +            
896 +             dudx = dudx + sw*pref*3.0d0*ri4 &
897 +                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
898 +                         - sw*pref*3.0d0*rcuti4 &
899 +                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
900 +             dudy = dudy + sw*pref*3.0d0*ri4 &
901 +                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
902 +                         - sw*pref*3.0d0*rcuti4 &
903 +                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
904 +             dudz = dudz + sw*pref*3.0d0*ri4 &
905 +                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
906 +                         - sw*pref*3.0d0*rcuti4 &
907 +                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
908 +            
909 +             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
910 +                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
911 +             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
912 +                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
913 +             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
914 +                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
915 +             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
916 +                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
917 +             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
918 +                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
919 +             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
920 +                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
921 +
922 +          else
923 +             if (i_is_SplitDipole) then
924 +                if (j_is_SplitDipole) then
925 +                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
926 +                else
927 +                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
928 +                endif
929 +                ri = 1.0_dp / BigR
930 +                scale = rij * ri                
931 +             else
932 +                if (j_is_SplitDipole) then
933 +                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
934 +                   ri = 1.0_dp / BigR
935 +                   scale = rij * ri                            
936 +                else                
937 +                   ri = riji
938 +                   scale = 1.0_dp
939 +                endif
940 +             endif
941 +            
942 +             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
943 +            
944 +             ri2 = ri * ri
945 +             ri3 = ri2 * ri
946 +             ri4 = ri2 * ri2
947 +             sc2 = scale * scale
948 +            
949 +             pref = pre22 * mu_i * mu_j
950 +             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
951 +             vpair = vpair + vterm
952 +             epot = epot + sw*vterm
953 +            
954 +             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
955 +            
956 +             dudx = dudx + sw*pref*3.0d0*ri4*scale &
957 +                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
958 +             dudy = dudy + sw*pref*3.0d0*ri4*scale &
959 +                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
960 +             dudz = dudz + sw*pref*3.0d0*ri4*scale &
961 +                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
962 +            
963 +             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
964 +                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
965 +             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
966 +                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
967 +             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
968 +                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
969 +            
970 +             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
971 +                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
972 +             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
973 +                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
974 +             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
975 +                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
976 +          endif
977 +       endif
978      endif
979 <    
979 >
980 >    if (i_is_Quadrupole) then
981 >       if (j_is_Charge) then
982 >
983 >          ri2 = riji * riji
984 >          ri3 = ri2 * riji
985 >          ri4 = ri2 * ri2
986 >          cx2 = cx_i * cx_i
987 >          cy2 = cy_i * cy_i
988 >          cz2 = cz_i * cz_i
989 >
990 >          if (summationMethod .eq. UNDAMPED_WOLF) then
991 >             pref = pre14 * q_j / 3.0_dp
992 >             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
993 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
994 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
995 >             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
996 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
997 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
998 >             vpair = vpair + ( vterm1 - vterm2 )
999 >             epot = epot + sw*( vterm1 - vterm2 )
1000 >            
1001 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1002 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1003 >                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1004 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1005 >                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1006 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1007 >                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1008 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1009 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1010 >                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1011 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1012 >                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1013 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1014 >                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1015 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1016 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1017 >                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1018 >                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1019 >                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1020 >                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1021 >                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1022 >            
1023 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1024 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1025 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1026 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1027 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1028 >                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1029 >            
1030 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1031 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1032 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1033 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1034 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1035 >                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1036 >            
1037 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1038 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1039 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1040 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1041 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1042 >                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1043 >
1044 >          else
1045 >             pref = pre14 * q_j / 3.0_dp
1046 >             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1047 >                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1048 >                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1049 >             vpair = vpair + vterm
1050 >             epot = epot + sw*vterm
1051 >            
1052 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1053 >                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1054 >                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1055 >                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1056 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1057 >                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1058 >                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1059 >                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1060 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1061 >                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1062 >                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1063 >                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1064 >            
1065 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1066 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1067 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1068 >            
1069 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1070 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1071 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1072 >            
1073 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1074 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1075 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1076 >          endif
1077 >       endif
1078 >    endif
1079 >
1080 >
1081      if (do_pot) then
1082   #ifdef IS_MPI
1083         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 562 | Line 1086 | contains
1086         pot = pot + epot
1087   #endif
1088      endif
1089 <        
1089 >
1090   #ifdef IS_MPI
1091      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1092      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1093      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1094 <    
1094 >
1095      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1096      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1097      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1098 <    
1098 >
1099      if (i_is_Dipole .or. i_is_Quadrupole) then
1100 <       t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1101 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1102 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1100 >       t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1101 >       t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1102 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1103      endif
1104 +    if (i_is_Quadrupole) then
1105 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1106 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1107 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1108  
1109 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1110 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1111 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1112 +    endif
1113 +
1114      if (j_is_Dipole .or. j_is_Quadrupole) then
1115 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1116 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1117 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1115 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1116 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1117 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1118      endif
1119 +    if (j_is_Quadrupole) then
1120 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1121 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1122 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1123  
1124 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1125 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1126 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1127 +    endif
1128 +
1129   #else
1130      f(1,atom1) = f(1,atom1) + dudx
1131      f(2,atom1) = f(2,atom1) + dudy
1132      f(3,atom1) = f(3,atom1) + dudz
1133 <    
1133 >
1134      f(1,atom2) = f(1,atom2) - dudx
1135      f(2,atom2) = f(2,atom2) - dudy
1136      f(3,atom2) = f(3,atom2) - dudz
1137 <    
1137 >
1138      if (i_is_Dipole .or. i_is_Quadrupole) then
1139 <       t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1140 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1141 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1139 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1140 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1141 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1142      endif
1143 <      
1143 >    if (i_is_Quadrupole) then
1144 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1145 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1146 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1147 >
1148 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1149 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1150 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1151 >    endif
1152 >
1153      if (j_is_Dipole .or. j_is_Quadrupole) then
1154 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1155 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1156 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1154 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1155 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1156 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1157      endif
1158 +    if (j_is_Quadrupole) then
1159 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1160 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1161 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1162 +
1163 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1164 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1165 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1166 +    endif
1167 +
1168   #endif
1169 <    
1169 >
1170   #ifdef IS_MPI
1171      id1 = AtomRowToGlobal(atom1)
1172      id2 = AtomColToGlobal(atom2)
# Line 615 | Line 1176 | contains
1176   #endif
1177  
1178      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1179 <      
1179 >
1180         fpair(1) = fpair(1) + dudx
1181         fpair(2) = fpair(2) + dudy
1182         fpair(3) = fpair(3) + dudz
# Line 624 | Line 1185 | contains
1185  
1186      return
1187    end subroutine doElectrostaticPair
1188 <  
1188 >
1189 >  !! calculates the switching functions and their derivatives for a given
1190 >  subroutine calc_switch(r, mu, scale, dscale)
1191 >
1192 >    real (kind=dp), intent(in) :: r, mu
1193 >    real (kind=dp), intent(inout) :: scale, dscale
1194 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1195 >
1196 >    ! distances must be in angstroms
1197 >    rl = 2.75d0
1198 >    ru = 3.75d0
1199 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1200 >    minRatio = mulow / (mu*mu)
1201 >    scaleVal = 1.0d0 - minRatio
1202 >    
1203 >    if (r.lt.rl) then
1204 >       scale = minRatio
1205 >       dscale = 0.0d0
1206 >    elseif (r.gt.ru) then
1207 >       scale = 1.0d0
1208 >       dscale = 0.0d0
1209 >    else
1210 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1211 >                        / ((ru - rl)**3)
1212 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1213 >    endif
1214 >        
1215 >    return
1216 >  end subroutine calc_switch
1217 >
1218 >  subroutine destroyElectrostaticTypes()
1219 >
1220 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1221 >
1222 >  end subroutine destroyElectrostaticTypes
1223 >
1224   end module electrostatic_module

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