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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 2331 by chuckv, Mon Sep 26 18:38:02 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 +  logical, save :: is_Undamped_Wolf = .false.
91 +  logical, save :: is_Damped_Wolf = .false.
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 +    if (summationMethod .eq. UNDAMPED_WOLF) is_Undamped_Wolf = .true.
140 +    if (summationMethod .eq. DAMPED_WOLF) is_Damped_Wolf = .true.
141 +  end subroutine setElectrostaticSummationMethod
142 +
143 +  subroutine setElectrostaticCutoffRadius(thisRcut)
144 +    real(kind=dp), intent(in) :: thisRcut
145 +    defaultCutoff = thisRcut
146 +    haveDefaultCutoff = .true.
147 +  end subroutine setElectrostaticCutoffRadius
148 +
149 +  subroutine setDampedWolfAlpha(thisAlpha)
150 +    real(kind=dp), intent(in) :: thisAlpha
151 +    dampingAlpha = thisAlpha
152 +    haveDampingAlpha = .true.
153 +  end subroutine setDampedWolfAlpha
154 +  
155 +  subroutine setReactionFieldDielectric(thisDielectric)
156 +    real(kind=dp), intent(in) :: thisDielectric
157 +    dielectric = thisDielectric
158 +    haveDielectric = .true.
159 +  end subroutine setReactionFieldDielectric
160 +
161    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
162 <       is_SplitDipole, is_Quadrupole, status)
163 <    
162 >       is_SplitDipole, is_Quadrupole, is_Tap, status)
163 >
164      integer, intent(in) :: c_ident
165      logical, intent(in) :: is_Charge
166      logical, intent(in) :: is_Dipole
167      logical, intent(in) :: is_SplitDipole
168      logical, intent(in) :: is_Quadrupole
169 +    logical, intent(in) :: is_Tap
170      integer, intent(out) :: status
171      integer :: nAtypes, myATID, i, j
172  
173      status = 0
174      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
175 <    
175 >
176      !! Be simple-minded and assume that we need an ElectrostaticMap that
177      !! is the same size as the total number of atom types
178  
179      if (.not.allocated(ElectrostaticMap)) then
180 <      
180 >
181         nAtypes = getSize(atypes)
182 <    
182 >
183         if (nAtypes == 0) then
184            status = -1
185            return
186         end if
187 <      
187 >
188         if (.not. allocated(ElectrostaticMap)) then
189            allocate(ElectrostaticMap(nAtypes))
190         endif
191 <      
191 >
192      end if
193  
194      if (myATID .gt. size(ElectrostaticMap)) then
195         status = -1
196         return
197      endif
198 <    
198 >
199      ! set the values for ElectrostaticMap for this atom type:
200  
201      ElectrostaticMap(myATID)%c_ident = c_ident
# Line 137 | Line 203 | contains
203      ElectrostaticMap(myATID)%is_Dipole = is_Dipole
204      ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
205      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
206 <    
206 >    ElectrostaticMap(myATID)%is_Tap = is_Tap
207 >
208    end subroutine newElectrostaticType
209  
210    subroutine setCharge(c_ident, charge, status)
# Line 165 | Line 232 | contains
232         call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
233         status = -1
234         return
235 <    endif      
235 >    endif
236  
237      ElectrostaticMap(myATID)%charge = charge
238    end subroutine setCharge
# Line 256 | Line 323 | contains
323         status = -1
324         return
325      endif
326 <    
326 >
327      do i = 1, 3
328 <          ElectrostaticMap(myATID)%quadrupole_moments(i) = &
329 <               quadrupole_moments(i)
330 <       enddo
328 >       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
329 >            quadrupole_moments(i)
330 >    enddo
331  
332    end subroutine setQuadrupoleMoments
333  
334 <  
334 >
335    function getCharge(atid) result (c)
336      integer, intent(in) :: atid
337      integer :: localError
338      real(kind=dp) :: c
339 <    
339 >
340      if (.not.allocated(ElectrostaticMap)) then
341         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
342         return
343      end if
344 <    
344 >
345      if (.not.ElectrostaticMap(atid)%is_Charge) then
346         call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
347         return
348      endif
349 <    
349 >
350      c = ElectrostaticMap(atid)%charge
351    end function getCharge
352  
# Line 287 | Line 354 | contains
354      integer, intent(in) :: atid
355      integer :: localError
356      real(kind=dp) :: dm
357 <    
357 >
358      if (.not.allocated(ElectrostaticMap)) then
359         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
360         return
361      end if
362 <    
362 >
363      if (.not.ElectrostaticMap(atid)%is_Dipole) then
364         call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
365         return
366      endif
367 <    
367 >
368      dm = ElectrostaticMap(atid)%dipole_moment
369    end function getDipoleMoment
370 +
371 +  subroutine checkSummationMethod()
372 +
373 +    if (.not.haveDefaultCutoff) then
374 +       call handleError("checkSummationMethod", "no Default Cutoff set!")
375 +    endif
376 +
377 +    rcuti = 1.0d0 / defaultCutoff
378 +    rcuti2 = rcuti*rcuti
379 +    rcuti3 = rcuti2*rcuti
380 +    rcuti4 = rcuti2*rcuti2
381 +
382 +    if (summationMethod .eq. DAMPED_WOLF) then
383 +       if (.not.haveDWAconstants) then
384 +          
385 +          if (.not.haveDampingAlpha) then
386 +             call handleError("checkSummationMethod", "no Damping Alpha set!")
387 +          endif
388 +          
389 +          if (.not.haveDefaultCutoff) then
390 +             call handleError("checkSummationMethod", "no Default Cutoff set!")
391 +          endif
392  
393 +          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
394 +          constERFC = derfc(dampingAlpha*defaultCutoff)
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  
451      if (.not.allocated(ElectrostaticMap)) then
# Line 340 | Line 453 | contains
453         return
454      end if
455  
456 +    if (.not.summationMethodChecked) then
457 +       call checkSummationMethod()
458 +      
459 +    endif
460 +
461 +
462   #ifdef IS_MPI
463      me1 = atid_Row(atom1)
464      me2 = atid_Col(atom2)
# Line 356 | Line 475 | contains
475      yhat = d(2) * riji
476      zhat = d(3) * riji
477  
359 –    drdxj = xhat
360 –    drdyj = yhat
361 –    drdzj = zhat
362 –
478      !! logicals
364 –
479      i_is_Charge = ElectrostaticMap(me1)%is_Charge
480      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
481      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
482      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
483 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
484  
485      j_is_Charge = ElectrostaticMap(me2)%is_Charge
486      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
487      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
488      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
489 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
490  
491      if (i_is_Charge) then
492         q_i = ElectrostaticMap(me1)%charge      
493      endif
494 <    
494 >
495      if (i_is_Dipole) then
496         mu_i = ElectrostaticMap(me1)%dipole_moment
497   #ifdef IS_MPI
498 <       ul_i(1) = eFrame_Row(3,atom1)
499 <       ul_i(2) = eFrame_Row(6,atom1)
500 <       ul_i(3) = eFrame_Row(9,atom1)
498 >       uz_i(1) = eFrame_Row(3,atom1)
499 >       uz_i(2) = eFrame_Row(6,atom1)
500 >       uz_i(3) = eFrame_Row(9,atom1)
501   #else
502 <       ul_i(1) = eFrame(3,atom1)
503 <       ul_i(2) = eFrame(6,atom1)
504 <       ul_i(3) = eFrame(9,atom1)
502 >       uz_i(1) = eFrame(3,atom1)
503 >       uz_i(2) = eFrame(6,atom1)
504 >       uz_i(3) = eFrame(9,atom1)
505   #endif
506 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
506 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
507  
508         if (i_is_SplitDipole) then
509            d_i = ElectrostaticMap(me1)%split_dipole_distance
510         endif
511 <      
511 >
512      endif
513  
514 +    if (i_is_Quadrupole) then
515 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
516 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
517 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
518 + #ifdef IS_MPI
519 +       ux_i(1) = eFrame_Row(1,atom1)
520 +       ux_i(2) = eFrame_Row(4,atom1)
521 +       ux_i(3) = eFrame_Row(7,atom1)
522 +       uy_i(1) = eFrame_Row(2,atom1)
523 +       uy_i(2) = eFrame_Row(5,atom1)
524 +       uy_i(3) = eFrame_Row(8,atom1)
525 +       uz_i(1) = eFrame_Row(3,atom1)
526 +       uz_i(2) = eFrame_Row(6,atom1)
527 +       uz_i(3) = eFrame_Row(9,atom1)
528 + #else
529 +       ux_i(1) = eFrame(1,atom1)
530 +       ux_i(2) = eFrame(4,atom1)
531 +       ux_i(3) = eFrame(7,atom1)
532 +       uy_i(1) = eFrame(2,atom1)
533 +       uy_i(2) = eFrame(5,atom1)
534 +       uy_i(3) = eFrame(8,atom1)
535 +       uz_i(1) = eFrame(3,atom1)
536 +       uz_i(2) = eFrame(6,atom1)
537 +       uz_i(3) = eFrame(9,atom1)
538 + #endif
539 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
540 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
541 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
542 +    endif
543 +
544      if (j_is_Charge) then
545         q_j = ElectrostaticMap(me2)%charge      
546      endif
547 <    
547 >
548      if (j_is_Dipole) then
549         mu_j = ElectrostaticMap(me2)%dipole_moment
550   #ifdef IS_MPI
551 <       ul_j(1) = eFrame_Col(3,atom2)
552 <       ul_j(2) = eFrame_Col(6,atom2)
553 <       ul_j(3) = eFrame_Col(9,atom2)
551 >       uz_j(1) = eFrame_Col(3,atom2)
552 >       uz_j(2) = eFrame_Col(6,atom2)
553 >       uz_j(3) = eFrame_Col(9,atom2)
554   #else
555 <       ul_j(1) = eFrame(3,atom2)
556 <       ul_j(2) = eFrame(6,atom2)
557 <       ul_j(3) = eFrame(9,atom2)
555 >       uz_j(1) = eFrame(3,atom2)
556 >       uz_j(2) = eFrame(6,atom2)
557 >       uz_j(3) = eFrame(9,atom2)
558   #endif
559 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
559 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
560  
561         if (j_is_SplitDipole) then
562            d_j = ElectrostaticMap(me2)%split_dipole_distance
563         endif
564      endif
565  
566 +    if (j_is_Quadrupole) then
567 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
568 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
569 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
570 + #ifdef IS_MPI
571 +       ux_j(1) = eFrame_Col(1,atom2)
572 +       ux_j(2) = eFrame_Col(4,atom2)
573 +       ux_j(3) = eFrame_Col(7,atom2)
574 +       uy_j(1) = eFrame_Col(2,atom2)
575 +       uy_j(2) = eFrame_Col(5,atom2)
576 +       uy_j(3) = eFrame_Col(8,atom2)
577 +       uz_j(1) = eFrame_Col(3,atom2)
578 +       uz_j(2) = eFrame_Col(6,atom2)
579 +       uz_j(3) = eFrame_Col(9,atom2)
580 + #else
581 +       ux_j(1) = eFrame(1,atom2)
582 +       ux_j(2) = eFrame(4,atom2)
583 +       ux_j(3) = eFrame(7,atom2)
584 +       uy_j(1) = eFrame(2,atom2)
585 +       uy_j(2) = eFrame(5,atom2)
586 +       uy_j(3) = eFrame(8,atom2)
587 +       uz_j(1) = eFrame(3,atom2)
588 +       uz_j(2) = eFrame(6,atom2)
589 +       uz_j(3) = eFrame(9,atom2)
590 + #endif
591 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
592 +       cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
593 +       cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
594 +    endif
595 +  
596      epot = 0.0_dp
597      dudx = 0.0_dp
598      dudy = 0.0_dp
599      dudz = 0.0_dp
600  
601 <    duduix = 0.0_dp
602 <    duduiy = 0.0_dp
603 <    duduiz = 0.0_dp
601 >    dudux_i = 0.0_dp
602 >    duduy_i = 0.0_dp
603 >    duduz_i = 0.0_dp
604  
605 <    dudujx = 0.0_dp
606 <    dudujy = 0.0_dp
607 <    dudujz = 0.0_dp
605 >    dudux_j = 0.0_dp
606 >    duduy_j = 0.0_dp
607 >    duduz_j = 0.0_dp
608  
609      if (i_is_Charge) then
610  
611         if (j_is_Charge) then
436 –          
437 –          vterm = pre11 * q_i * q_j * riji
438 –          vpair = vpair + vterm
439 –          epot = epot + sw*vterm
612  
613 <          dudr  = - sw * vterm * riji
613 >          if (summationMethod .eq. UNDAMPED_WOLF) then
614  
615 <          dudx = dudx + dudr * drdxj
616 <          dudy = dudy + dudr * drdyj
617 <          dudz = dudz + dudr * drdzj
618 <      
619 <       endif
615 >             vterm = pre11 * q_i * q_j * (riji - rcuti)
616 >             vpair = vpair + vterm
617 >             epot = epot + sw*vterm
618 >            
619 >             dudr  = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti)
620 >            
621 >             dudx = dudx + dudr * d(1)
622 >             dudy = dudy + dudr * d(2)
623 >             dudz = dudz + dudr * d(3)
624  
449 –       if (j_is_Dipole) then
450 –
451 –          if (j_is_SplitDipole) then
452 –             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
453 –             ri = 1.0_dp / BigR
454 –             scale = rij * ri
625            else
456 –             ri = riji
457 –             scale = 1.0_dp
458 –          endif
626  
627 <          ri2 = ri * ri
628 <          ri3 = ri2 * ri
629 <          sc2 = scale * scale
627 >             vterm = pre11 * q_i * q_j * riji
628 >             vpair = vpair + vterm
629 >             epot = epot + sw*vterm
630              
631 <          pref = pre12 * q_i * mu_j
632 <          vterm = pref * ct_j * ri2 * scale
633 <          vpair = vpair + vterm
634 <          epot = epot + sw * vterm
631 >             dudr  = - sw * vterm * riji
632 >            
633 >             dudx = dudx + dudr * xhat
634 >             dudy = dudy + dudr * yhat
635 >             dudz = dudz + dudr * zhat
636  
637 <          !! 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.
637 >          endif
638  
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 –          
639         endif
640  
641 <    endif
484 <  
485 <    if (i_is_Dipole) then
486 <      
487 <       if (j_is_Charge) then
641 >       if (j_is_Dipole) then
642  
643 <          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
493 <          else
494 <             ri = riji
495 <             scale = 1.0_dp
496 <          endif
643 >          pref = pre12 * q_i * mu_j
644  
645 <          ri2 = ri * ri
646 <          ri3 = ri2 * ri
647 <          sc2 = scale * scale
645 >          if (summationMethod .eq. UNDAMPED_WOLF) then
646 >             ri2 = riji * riji
647 >             ri3 = ri2 * riji
648 >
649 >             pref = pre12 * q_i * mu_j
650 >             vterm = - pref * ct_j * (ri2 - rcuti2)
651 >             vpair = vpair + vterm
652 >             epot = epot + sw*vterm
653              
654 <          pref = pre12 * q_j * mu_i
655 <          vterm = pref * ct_i * ri2 * scale
656 <          vpair = vpair + vterm
657 <          epot = epot + sw * vterm
654 >             !! this has a + sign in the () because the rij vector is
655 >             !! r_j - r_i and the charge-dipole potential takes the origin
656 >             !! as the point dipole, which is atom j in this case.
657 >            
658 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
659 >                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
660 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
661 >                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
662 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
663 >                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
664 >            
665 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
666 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
667 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
668  
507 –          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)
510 –
511 –          duduix = duduix + pref * sw * ri2 * xhat * scale
512 –          duduiy = duduiy + pref * sw * ri2 * yhat * scale
513 –          duduiz = duduiz + pref * sw * ri2 * zhat * scale
514 –       endif
515 –
516 –       if (j_is_Dipole) then
517 –
518 –          if (i_is_SplitDipole) then
519 –             if (j_is_SplitDipole) then
520 –                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
521 –             else
522 –                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
523 –             endif
524 –             ri = 1.0_dp / BigR
525 –             scale = rij * ri                
669            else
670               if (j_is_SplitDipole) then
671                  BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
672                  ri = 1.0_dp / BigR
673 <                scale = rij * ri                            
674 <             else                
673 >                scale = rij * ri
674 >             else
675                  ri = riji
676                  scale = 1.0_dp
677               endif
678 <          endif
678 >            
679 >             ri2 = ri * ri
680 >             ri3 = ri2 * ri
681 >             sc2 = scale * scale
682  
683 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
683 >             pref = pre12 * q_i * mu_j
684 >             vterm = - pref * ct_j * ri2 * scale
685 >             vpair = vpair + vterm
686 >             epot = epot + sw*vterm
687 >            
688 >             !! this has a + sign in the () because the rij vector is
689 >             !! r_j - r_i and the charge-dipole potential takes the origin
690 >             !! as the point dipole, which is atom j in this case.
691 >            
692 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
693 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
694 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
695 >            
696 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
697 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
698 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
699  
700 <          ri2 = ri * ri
701 <          ri3 = ri2 * ri
700 >          endif
701 >       endif
702 >
703 >       if (j_is_Quadrupole) then
704 >          ri2 = riji * riji
705 >          ri3 = ri2 * riji
706            ri4 = ri2 * ri2
707 <          sc2 = scale * scale
707 >          cx2 = cx_j * cx_j
708 >          cy2 = cy_j * cy_j
709 >          cz2 = cz_j * cz_j
710  
711 <          pref = pre22 * mu_i * mu_j
712 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
713 <          vpair = vpair + vterm
714 <          epot = epot + sw * vterm
715 <          
716 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
717 <
718 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
719 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
720 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
721 <
722 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
723 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
724 <          duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
725 <
726 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
727 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
728 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
711 >          if (summationMethod .eq. UNDAMPED_WOLF) then
712 >             pref =  pre14 * q_i / 3.0_dp
713 >             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
714 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
715 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
716 >             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
717 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
718 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
719 >             vpair = vpair + ( vterm1 - vterm2 )
720 >             epot = epot + sw*( vterm1 - vterm2 )
721 >            
722 >             dudx = dudx - (5.0_dp * &
723 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
724 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
725 >                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
726 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
727 >                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
728 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
729 >                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
730 >             dudy = dudy - (5.0_dp * &
731 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
732 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
733 >                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
734 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
735 >                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
736 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
737 >                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
738 >             dudz = dudz - (5.0_dp * &
739 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
740 >                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
741 >                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
742 >                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
743 >                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
744 >                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
745 >                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
746 >            
747 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
748 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
749 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
750 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
751 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
752 >                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
753 >            
754 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
755 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
756 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
757 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
758 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
759 >                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
760 >            
761 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
762 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
763 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
764 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
765 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
766 >                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
767 >        
768 >          else
769 >             pref =  pre14 * q_i / 3.0_dp
770 >             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
771 >                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
772 >                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
773 >             vpair = vpair + vterm
774 >             epot = epot + sw*vterm
775 >            
776 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
777 >                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
778 >                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
779 >                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
780 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
781 >                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
782 >                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
783 >                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
784 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
785 >                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
786 >                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
787 >                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
788 >            
789 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
790 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
791 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
792 >            
793 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
794 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
795 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
796 >            
797 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
798 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
799 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
800 >          
801 >          endif
802 >       endif
803 >    endif
804 >
805 >    if (i_is_Dipole) then
806 >
807 >       if (j_is_Charge) then
808 >          
809 >          pref = pre12 * q_j * mu_i
810 >          
811 >          if (summationMethod .eq. UNDAMPED_WOLF) then
812 >             ri2 = riji * riji
813 >             ri3 = ri2 * riji
814 >
815 >             pref = pre12 * q_j * mu_i
816 >             vterm = pref * ct_i * (ri2 - rcuti2)
817 >             vpair = vpair + vterm
818 >             epot = epot + sw*vterm
819 >            
820 >             !! this has a + sign in the () because the rij vector is
821 >             !! r_j - r_i and the charge-dipole potential takes the origin
822 >             !! as the point dipole, which is atom j in this case.
823 >            
824 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
825 >                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
826 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
827 >                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
828 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
829 >                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
830 >            
831 >             duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
832 >             duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
833 >             duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
834 >
835 >          else
836 >             if (i_is_SplitDipole) then
837 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
838 >                ri = 1.0_dp / BigR
839 >                scale = rij * ri
840 >             else
841 >                ri = riji
842 >                scale = 1.0_dp
843 >             endif
844 >            
845 >             ri2 = ri * ri
846 >             ri3 = ri2 * ri
847 >             sc2 = scale * scale
848 >
849 >             pref = pre12 * q_j * mu_i
850 >             vterm = pref * ct_i * ri2 * scale
851 >             vpair = vpair + vterm
852 >             epot = epot + sw*vterm
853 >            
854 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
855 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
856 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
857 >            
858 >             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
859 >             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
860 >             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
861 >          endif
862 >       endif
863 >      
864 >       if (j_is_Dipole) then
865 >
866 >          if (summationMethod .eq. UNDAMPED_WOLF) then
867 >             ri2 = riji * riji
868 >             ri3 = ri2 * riji
869 >             ri4 = ri2 * ri2
870 >
871 >             pref = pre22 * mu_i * mu_j
872 >             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
873 >             vpair = vpair + vterm
874 >             epot = epot + sw*vterm
875 >            
876 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
877 >            
878 >             dudx = dudx + sw*pref*3.0d0*ri4 &
879 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
880 >                         - sw*pref*3.0d0*rcuti4 &
881 >                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
882 >             dudy = dudy + sw*pref*3.0d0*ri4 &
883 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
884 >                         - sw*pref*3.0d0*rcuti4 &
885 >                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
886 >             dudz = dudz + sw*pref*3.0d0*ri4 &
887 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
888 >                         - sw*pref*3.0d0*rcuti4 &
889 >                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
890 >            
891 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
892 >                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
893 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
894 >                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
895 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
896 >                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
897 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
898 >                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
899 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
900 >                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
901 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
902 >                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
903 >
904 >          else
905 >             if (i_is_SplitDipole) then
906 >                if (j_is_SplitDipole) then
907 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
908 >                else
909 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
910 >                endif
911 >                ri = 1.0_dp / BigR
912 >                scale = rij * ri                
913 >             else
914 >                if (j_is_SplitDipole) then
915 >                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
916 >                   ri = 1.0_dp / BigR
917 >                   scale = rij * ri                            
918 >                else                
919 >                   ri = riji
920 >                   scale = 1.0_dp
921 >                endif
922 >             endif
923 >            
924 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
925 >            
926 >             ri2 = ri * ri
927 >             ri3 = ri2 * ri
928 >             ri4 = ri2 * ri2
929 >             sc2 = scale * scale
930 >            
931 >             pref = pre22 * mu_i * mu_j
932 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
933 >             vpair = vpair + vterm
934 >             epot = epot + sw*vterm
935 >            
936 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
937 >            
938 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
939 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
940 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
941 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
942 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
943 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
944 >            
945 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
946 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
947 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
948 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
949 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
950 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
951 >            
952 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
953 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
954 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
955 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
956 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
957 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
958 >          endif
959         endif
960 +    endif
961  
962 +    if (i_is_Quadrupole) then
963 +       if (j_is_Charge) then
964 +
965 +          ri2 = riji * riji
966 +          ri3 = ri2 * riji
967 +          ri4 = ri2 * ri2
968 +          cx2 = cx_i * cx_i
969 +          cy2 = cy_i * cy_i
970 +          cz2 = cz_i * cz_i
971 +
972 +          if (summationMethod .eq. UNDAMPED_WOLF) then
973 +             pref = pre14 * q_j / 3.0_dp
974 +             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
975 +                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
976 +                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
977 +             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
978 +                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
979 +                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
980 +             vpair = vpair + ( vterm1 - vterm2 )
981 +             epot = epot + sw*( vterm1 - vterm2 )
982 +            
983 +             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
984 +                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
985 +                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
986 +                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
987 +                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
988 +                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
989 +                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
990 +             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
991 +                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
992 +                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
993 +                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
994 +                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
995 +                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
996 +                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
997 +             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
998 +                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
999 +                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1000 +                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1001 +                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1002 +                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1003 +                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1004 +            
1005 +             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1006 +                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1007 +             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1008 +                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1009 +             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1010 +                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1011 +            
1012 +             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1013 +                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1014 +             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1015 +                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1016 +             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1017 +                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1018 +            
1019 +             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1020 +                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1021 +             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1022 +                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1023 +             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1024 +                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1025 +
1026 +          else
1027 +             pref = pre14 * q_j / 3.0_dp
1028 +             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1029 +                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1030 +                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1031 +             vpair = vpair + vterm
1032 +             epot = epot + sw*vterm
1033 +            
1034 +             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1035 +                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1036 +                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1037 +                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1038 +             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1039 +                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1040 +                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1041 +                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1042 +             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1043 +                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1044 +                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1045 +                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1046 +            
1047 +             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1048 +             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1049 +             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1050 +            
1051 +             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1052 +             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1053 +             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1054 +            
1055 +             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1056 +             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1057 +             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1058 +          endif
1059 +       endif
1060      endif
1061 <    
1061 >
1062 >
1063      if (do_pot) then
1064   #ifdef IS_MPI
1065         pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
# Line 571 | Line 1068 | contains
1068         pot = pot + epot
1069   #endif
1070      endif
1071 <        
1071 >
1072   #ifdef IS_MPI
1073      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1074      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1075      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1076 <    
1076 >
1077      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1078      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1079      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1080 <    
1080 >
1081      if (i_is_Dipole .or. i_is_Quadrupole) then
1082 <       t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1083 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1084 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1082 >       t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1083 >       t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1084 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1085      endif
1086 +    if (i_is_Quadrupole) then
1087 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1088 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1089 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1090  
1091 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1092 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1093 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1094 +    endif
1095 +
1096      if (j_is_Dipole .or. j_is_Quadrupole) then
1097 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1098 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1099 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1097 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1098 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1099 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1100      endif
1101 +    if (j_is_Quadrupole) then
1102 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1103 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1104 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1105  
1106 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1107 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1108 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1109 +    endif
1110 +
1111   #else
1112      f(1,atom1) = f(1,atom1) + dudx
1113      f(2,atom1) = f(2,atom1) + dudy
1114      f(3,atom1) = f(3,atom1) + dudz
1115 <    
1115 >
1116      f(1,atom2) = f(1,atom2) - dudx
1117      f(2,atom2) = f(2,atom2) - dudy
1118      f(3,atom2) = f(3,atom2) - dudz
1119 <    
1119 >
1120      if (i_is_Dipole .or. i_is_Quadrupole) then
1121 <       t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1122 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1123 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1121 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1122 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1123 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1124      endif
1125 <      
1125 >    if (i_is_Quadrupole) then
1126 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1127 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1128 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1129 >
1130 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1131 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1132 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1133 >    endif
1134 >
1135      if (j_is_Dipole .or. j_is_Quadrupole) then
1136 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1137 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1138 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1136 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1137 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1138 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1139      endif
1140 +    if (j_is_Quadrupole) then
1141 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1142 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1143 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1144 +
1145 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1146 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1147 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1148 +    endif
1149 +
1150   #endif
1151 <    
1151 >
1152   #ifdef IS_MPI
1153      id1 = AtomRowToGlobal(atom1)
1154      id2 = AtomColToGlobal(atom2)
# Line 624 | Line 1158 | contains
1158   #endif
1159  
1160      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1161 <      
1161 >
1162         fpair(1) = fpair(1) + dudx
1163         fpair(2) = fpair(2) + dudy
1164         fpair(3) = fpair(3) + dudz
# Line 633 | Line 1167 | contains
1167  
1168      return
1169    end subroutine doElectrostaticPair
1170 <  
1170 >
1171 >  !! calculates the switching functions and their derivatives for a given
1172 >  subroutine calc_switch(r, mu, scale, dscale)
1173 >
1174 >    real (kind=dp), intent(in) :: r, mu
1175 >    real (kind=dp), intent(inout) :: scale, dscale
1176 >    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1177 >
1178 >    ! distances must be in angstroms
1179 >    rl = 2.75d0
1180 >    ru = 3.75d0
1181 >    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1182 >    minRatio = mulow / (mu*mu)
1183 >    scaleVal = 1.0d0 - minRatio
1184 >    
1185 >    if (r.lt.rl) then
1186 >       scale = minRatio
1187 >       dscale = 0.0d0
1188 >    elseif (r.gt.ru) then
1189 >       scale = 1.0d0
1190 >       dscale = 0.0d0
1191 >    else
1192 >       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1193 >                        / ((ru - rl)**3)
1194 >       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1195 >    endif
1196 >        
1197 >    return
1198 >  end subroutine calc_switch
1199 >
1200 >  subroutine destroyElectrostaticTypes()
1201 >
1202 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1203 >
1204 >  end subroutine destroyElectrostaticTypes
1205 >
1206   end module electrostatic_module

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