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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2162 by chrisfen, Mon Apr 11 20:19:22 2005 UTC vs.
Revision 2548 by chrisfen, Thu Jan 12 04:13:46 2006 UTC

# Line 40 | Line 40 | module electrostatic_module
40   !!
41  
42   module electrostatic_module
43 <  
43 >
44    use force_globals
45    use definitions
46    use atype_module
# Line 54 | Line 54 | module electrostatic_module
54  
55    PRIVATE
56  
57 +
58 + #define __FORTRAN90
59 + #include "UseTheForce/DarkSide/fInteractionMap.h"
60 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
62 +
63 +
64    !! these prefactors convert the multipole interactions into kcal / mol
65    !! all were computed assuming distances are measured in angstroms
66    !! Charge-Charge, assuming charges are measured in electrons
# Line 68 | Line 75 | module electrostatic_module
75    !! This unit is also known affectionately as an esu centi-barn.
76    real(kind=dp), parameter :: pre14 = 69.13373_dp
77  
78 +  !! variables to handle different summation methods for long-range
79 +  !! electrostatics:
80 +  integer, save :: summationMethod = NONE
81 +  integer, save :: screeningMethod = UNDAMPED
82 +  logical, save :: summationMethodChecked = .false.
83 +  real(kind=DP), save :: defaultCutoff = 0.0_DP
84 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85 +  logical, save :: haveDefaultCutoff = .false.
86 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
87 +  real(kind=DP), save :: alpha2 = 0.0_DP
88 +  logical, save :: haveDampingAlpha = .false.
89 +  real(kind=DP), save :: dielectric = 1.0_DP
90 +  logical, save :: haveDielectric = .false.
91 +  real(kind=DP), save :: constEXP = 0.0_DP
92 +  real(kind=dp), save :: rcuti = 0.0_DP
93 +  real(kind=dp), save :: rcuti2 = 0.0_DP
94 +  real(kind=dp), save :: rcuti3 = 0.0_DP
95 +  real(kind=dp), save :: rcuti4 = 0.0_DP
96 +  real(kind=dp), save :: alphaPi = 0.0_DP
97 +  real(kind=dp), save :: invRootPi = 0.0_DP
98 +  real(kind=dp), save :: rrf = 1.0_DP
99 +  real(kind=dp), save :: rt = 1.0_DP
100 +  real(kind=dp), save :: rrfsq = 1.0_DP
101 +  real(kind=dp), save :: preRF = 0.0_DP
102 +  real(kind=dp), save :: preRF2 = 0.0_DP
103 +  real(kind=dp), save :: f0 = 1.0_DP
104 +  real(kind=dp), save :: f1 = 1.0_DP
105 +  real(kind=dp), save :: f2 = 0.0_DP
106 +  real(kind=dp), save :: f3 = 0.0_DP
107 +  real(kind=dp), save :: f4 = 0.0_DP
108 +  real(kind=dp), save :: f0c = 1.0_DP
109 +  real(kind=dp), save :: f1c = 1.0_DP
110 +  real(kind=dp), save :: f2c = 0.0_DP
111 +  real(kind=dp), save :: f3c = 0.0_DP
112 +  real(kind=dp), save :: f4c = 0.0_DP
113 +
114 + #if defined(__IFC) || defined(__PGI)
115 + ! error function for ifc version > 7.
116 +  double precision, external :: derfc
117 + #endif
118 +  
119 +  public :: setElectrostaticSumMethod
120 +  public :: setScreeningMethod
121 +  public :: setElectrostaticCutoffRadius
122 +  public :: setDampingAlpha
123 +  public :: setReactionFieldDielectric
124    public :: newElectrostaticType
125    public :: setCharge
126    public :: setDipoleMoment
# Line 76 | Line 129 | module electrostatic_module
129    public :: doElectrostaticPair
130    public :: getCharge
131    public :: getDipoleMoment
132 <  public :: pre22
132 >  public :: destroyElectrostaticTypes
133 >  public :: self_self
134 >  public :: rf_self_excludes
135  
136    type :: Electrostatic
137       integer :: c_ident
# Line 84 | Line 139 | module electrostatic_module
139       logical :: is_Dipole = .false.
140       logical :: is_SplitDipole = .false.
141       logical :: is_Quadrupole = .false.
142 +     logical :: is_Tap = .false.
143       real(kind=DP) :: charge = 0.0_DP
144       real(kind=DP) :: dipole_moment = 0.0_DP
145       real(kind=DP) :: split_dipole_distance = 0.0_DP
# Line 94 | Line 150 | contains
150  
151   contains
152  
153 +  subroutine setElectrostaticSumMethod(the_ESM)
154 +    integer, intent(in) :: the_ESM    
155 +
156 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
157 +       call handleError("setElectrostaticSumMethod", "Unsupported Summation Method")
158 +    endif
159 +
160 +    summationMethod = the_ESM
161 +
162 +  end subroutine setElectrostaticSumMethod
163 +
164 +  subroutine setScreeningMethod(the_SM)
165 +    integer, intent(in) :: the_SM    
166 +    screeningMethod = the_SM
167 +  end subroutine setScreeningMethod
168 +
169 +  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
170 +    real(kind=dp), intent(in) :: thisRcut
171 +    real(kind=dp), intent(in) :: thisRsw
172 +    defaultCutoff = thisRcut
173 +    defaultCutoff2 = defaultCutoff*defaultCutoff
174 +    rrf = defaultCutoff
175 +    rt = thisRsw
176 +    haveDefaultCutoff = .true.
177 +  end subroutine setElectrostaticCutoffRadius
178 +
179 +  subroutine setDampingAlpha(thisAlpha)
180 +    real(kind=dp), intent(in) :: thisAlpha
181 +    dampingAlpha = thisAlpha
182 +    alpha2 = dampingAlpha*dampingAlpha
183 +    haveDampingAlpha = .true.
184 +  end subroutine setDampingAlpha
185 +  
186 +  subroutine setReactionFieldDielectric(thisDielectric)
187 +    real(kind=dp), intent(in) :: thisDielectric
188 +    dielectric = thisDielectric
189 +    haveDielectric = .true.
190 +  end subroutine setReactionFieldDielectric
191 +
192    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
193 <       is_SplitDipole, is_Quadrupole, status)
194 <    
193 >       is_SplitDipole, is_Quadrupole, is_Tap, status)
194 >
195      integer, intent(in) :: c_ident
196      logical, intent(in) :: is_Charge
197      logical, intent(in) :: is_Dipole
198      logical, intent(in) :: is_SplitDipole
199      logical, intent(in) :: is_Quadrupole
200 +    logical, intent(in) :: is_Tap
201      integer, intent(out) :: status
202      integer :: nAtypes, myATID, i, j
203  
204      status = 0
205      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
206 <    
206 >
207      !! Be simple-minded and assume that we need an ElectrostaticMap that
208      !! is the same size as the total number of atom types
209  
210      if (.not.allocated(ElectrostaticMap)) then
211 <      
211 >
212         nAtypes = getSize(atypes)
213 <    
213 >
214         if (nAtypes == 0) then
215            status = -1
216            return
217         end if
218 <      
218 >
219         if (.not. allocated(ElectrostaticMap)) then
220            allocate(ElectrostaticMap(nAtypes))
221         endif
222 <      
222 >
223      end if
224  
225      if (myATID .gt. size(ElectrostaticMap)) then
226         status = -1
227         return
228      endif
229 <    
229 >
230      ! set the values for ElectrostaticMap for this atom type:
231  
232      ElectrostaticMap(myATID)%c_ident = c_ident
# Line 138 | Line 234 | contains
234      ElectrostaticMap(myATID)%is_Dipole = is_Dipole
235      ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
236      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
237 <    
237 >    ElectrostaticMap(myATID)%is_Tap = is_Tap
238 >
239    end subroutine newElectrostaticType
240  
241    subroutine setCharge(c_ident, charge, status)
# Line 166 | Line 263 | contains
263         call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
264         status = -1
265         return
266 <    endif      
266 >    endif
267  
268      ElectrostaticMap(myATID)%charge = charge
269    end subroutine setCharge
# Line 257 | Line 354 | contains
354         status = -1
355         return
356      endif
357 <    
357 >
358      do i = 1, 3
359 <          ElectrostaticMap(myATID)%quadrupole_moments(i) = &
360 <               quadrupole_moments(i)
361 <       enddo
359 >       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
360 >            quadrupole_moments(i)
361 >    enddo
362  
363    end subroutine setQuadrupoleMoments
364  
365 <  
365 >
366    function getCharge(atid) result (c)
367      integer, intent(in) :: atid
368      integer :: localError
369      real(kind=dp) :: c
370 <    
370 >
371      if (.not.allocated(ElectrostaticMap)) then
372         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
373         return
374      end if
375 <    
375 >
376      if (.not.ElectrostaticMap(atid)%is_Charge) then
377         call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
378         return
379      endif
380 <    
380 >
381      c = ElectrostaticMap(atid)%charge
382    end function getCharge
383  
# Line 288 | Line 385 | contains
385      integer, intent(in) :: atid
386      integer :: localError
387      real(kind=dp) :: dm
388 <    
388 >
389      if (.not.allocated(ElectrostaticMap)) then
390         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
391         return
392      end if
393 <    
393 >
394      if (.not.ElectrostaticMap(atid)%is_Dipole) then
395         call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
396         return
397      endif
398 <    
398 >
399      dm = ElectrostaticMap(atid)%dipole_moment
400    end function getDipoleMoment
401  
402 <  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
402 >  subroutine checkSummationMethod()
403 >
404 >    if (.not.haveDefaultCutoff) then
405 >       call handleError("checkSummationMethod", "no Default Cutoff set!")
406 >    endif
407 >
408 >    rcuti = 1.0d0 / defaultCutoff
409 >    rcuti2 = rcuti*rcuti
410 >    rcuti3 = rcuti2*rcuti
411 >    rcuti4 = rcuti2*rcuti2
412 >
413 >    if (screeningMethod .eq. DAMPED) then
414 >       if (.not.haveDampingAlpha) then
415 >          call handleError("checkSummationMethod", "no Damping Alpha set!")
416 >       endif
417 >      
418 >       if (.not.haveDefaultCutoff) then
419 >          call handleError("checkSummationMethod", "no Default Cutoff set!")
420 >       endif
421 >
422 >       constEXP = exp(-alpha2*defaultCutoff2)
423 >       invRootPi = 0.56418958354775628695d0
424 >       alphaPi = 2.0d0*dampingAlpha*invRootPi
425 >       f0c = derfc(dampingAlpha*defaultCutoff)
426 >       f1c = alphaPi*defaultCutoff*constEXP + f0c
427 >       f2c = alphaPi*2.0d0*alpha2*constEXP
428 >       f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
429 >    endif
430 >
431 >    if (summationMethod .eq. REACTION_FIELD) then
432 >       if (haveDielectric) then
433 >          defaultCutoff2 = defaultCutoff*defaultCutoff
434 >          preRF = (dielectric-1.0d0) / &
435 >               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
436 >          preRF2 = 2.0d0*preRF
437 >       else
438 >          call handleError("checkSummationMethod", "Dielectric not set")
439 >       endif
440 >      
441 >    endif
442 >
443 >    summationMethodChecked = .true.
444 >  end subroutine checkSummationMethod
445 >
446 >
447 >  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
448         vpair, fpair, pot, eFrame, f, t, do_pot)
449 <    
449 >
450      logical, intent(in) :: do_pot
451 <    
451 >
452      integer, intent(in) :: atom1, atom2
453      integer :: localError
454  
455 <    real(kind=dp), intent(in) :: rij, r2, sw
455 >    real(kind=dp), intent(in) :: rij, r2, sw, rcut
456      real(kind=dp), intent(in), dimension(3) :: d
457      real(kind=dp), intent(inout) :: vpair
458 <    real(kind=dp), intent(inout), dimension(3) :: fpair
458 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
459  
460      real( kind = dp ) :: pot
461      real( kind = dp ), dimension(9,nLocal) :: eFrame
462      real( kind = dp ), dimension(3,nLocal) :: f
463 +    real( kind = dp ), dimension(3,nLocal) :: felec
464      real( kind = dp ), dimension(3,nLocal) :: t
465 <    
465 >
466      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
467      real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
468      real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
# Line 327 | Line 470 | contains
470  
471      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
472      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
473 +    logical :: i_is_Tap, j_is_Tap
474      integer :: me1, me2, id1, id2
475      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
476      real (kind=dp) :: qxx_i, qyy_i, qzz_i
# Line 334 | Line 478 | contains
478      real (kind=dp) :: cx_i, cy_i, cz_i
479      real (kind=dp) :: cx_j, cy_j, cz_j
480      real (kind=dp) :: cx2, cy2, cz2
481 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
481 >    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
482      real (kind=dp) :: riji, ri, ri2, ri3, ri4
483 <    real (kind=dp) :: pref, vterm, epot, dudr    
483 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
484      real (kind=dp) :: xhat, yhat, zhat
485      real (kind=dp) :: dudx, dudy, dudz
486      real (kind=dp) :: scale, sc2, bigR
487 +    real (kind=dp) :: varEXP
488 +    real (kind=dp) :: pot_term
489 +    real (kind=dp) :: preVal, rfVal
490 +    real (kind=dp) :: f13, f134
491  
492      if (.not.allocated(ElectrostaticMap)) then
493         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
494         return
495      end if
496  
497 +    if (.not.summationMethodChecked) then
498 +       call checkSummationMethod()
499 +    endif
500 +
501   #ifdef IS_MPI
502      me1 = atid_Row(atom1)
503      me2 = atid_Col(atom2)
# Line 357 | Line 509 | contains
509      !! some variables we'll need independent of electrostatic type:
510  
511      riji = 1.0d0 / rij
512 <
512 >  
513      xhat = d(1) * riji
514      yhat = d(2) * riji
515      zhat = d(3) * riji
516  
517      !! logicals
366 –
518      i_is_Charge = ElectrostaticMap(me1)%is_Charge
519      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
520      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
521      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
522 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
523  
524      j_is_Charge = ElectrostaticMap(me2)%is_Charge
525      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
526      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
527      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
528 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
529  
530      if (i_is_Charge) then
531         q_i = ElectrostaticMap(me1)%charge      
532      endif
533 <    
533 >
534      if (i_is_Dipole) then
535         mu_i = ElectrostaticMap(me1)%dipole_moment
536   #ifdef IS_MPI
# Line 394 | Line 547 | contains
547         if (i_is_SplitDipole) then
548            d_i = ElectrostaticMap(me1)%split_dipole_distance
549         endif
550 <      
550 >
551      endif
552  
553      if (i_is_Quadrupole) then
# Line 427 | Line 580 | contains
580         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
581      endif
582  
430 –
583      if (j_is_Charge) then
584         q_j = ElectrostaticMap(me2)%charge      
585      endif
586 <    
586 >
587      if (j_is_Dipole) then
588         mu_j = ElectrostaticMap(me2)%dipole_moment
589   #ifdef IS_MPI
# Line 479 | Line 631 | contains
631         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
632         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
633      endif
634 <
634 >  
635      epot = 0.0_dp
636      dudx = 0.0_dp
637      dudy = 0.0_dp
# Line 496 | Line 648 | contains
648      if (i_is_Charge) then
649  
650         if (j_is_Charge) then
651 <          
652 <          vterm = pre11 * q_i * q_j * riji
651 >          if (screeningMethod .eq. DAMPED) then
652 >             f0 = derfc(dampingAlpha*rij)
653 >             varEXP = exp(-alpha2*rij*rij)
654 >             f1 = alphaPi*rij*varEXP + f0
655 >          endif
656 >
657 >          preVal = pre11 * q_i * q_j
658 >
659 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
660 >             vterm = preVal * (riji*f0 - rcuti*f0c)
661 >            
662 >             dudr  = -sw * preVal * riji * riji * f1
663 >  
664 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
665 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
666 >                  f1c*rcuti2*(rij-defaultCutoff) )
667 >            
668 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
669 >  
670 >          elseif (summationMethod .eq. REACTION_FIELD) then
671 >             rfVal = preRF*rij*rij
672 >             vterm = preVal * ( riji + rfVal )
673 >            
674 >             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
675 >  
676 >          else
677 >             vterm = preVal * riji*f0
678 >            
679 >             dudr  = - sw * preVal * riji*riji*f1
680 >  
681 >          endif
682 >
683            vpair = vpair + vterm
684            epot = epot + sw*vterm
685  
504 –          dudr  = - sw * vterm * riji
505 –
686            dudx = dudx + dudr * xhat
687            dudy = dudy + dudr * yhat
688            dudz = dudz + dudr * zhat
689 <      
689 >
690         endif
691  
692         if (j_is_Dipole) then
693 <
694 <          if (j_is_SplitDipole) then
695 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
696 <             ri = 1.0_dp / BigR
697 <             scale = rij * ri
518 <          else
519 <             ri = riji
520 <             scale = 1.0_dp
693 >          if (screeningMethod .eq. DAMPED) then
694 >             f0 = derfc(dampingAlpha*rij)
695 >             varEXP = exp(-alpha2*rij*rij)
696 >             f1 = alphaPi*rij*varEXP + f0
697 >             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
698            endif
699  
523 –          ri2 = ri * ri
524 –          ri3 = ri2 * ri
525 –          sc2 = scale * scale
526 –            
700            pref = pre12 * q_i * mu_j
528 –          vterm = - pref * ct_j * ri2 * scale
529 –          vpair = vpair + vterm
530 –          epot = epot + sw * vterm
701  
702 <          !! this has a + sign in the () because the rij vector is
703 <          !! r_j - r_i and the charge-dipole potential takes the origin
704 <          !! as the point dipole, which is atom j in this case.
702 >          if (summationMethod .eq. REACTION_FIELD) then
703 >             ri2 = riji * riji
704 >             ri3 = ri2 * riji
705 >    
706 >             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
707 >             vpair = vpair + vterm
708 >             epot = epot + sw*vterm
709 >            
710 >             !! this has a + sign in the () because the rij vector is
711 >             !! r_j - r_i and the charge-dipole potential takes the origin
712 >             !! as the point dipole, which is atom j in this case.
713 >            
714 >             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
715 >                                     preRF2*uz_j(1) )
716 >             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
717 >                                     preRF2*uz_j(2) )
718 >             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
719 >                                     preRF2*uz_j(3) )        
720 >             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
721 >             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
722 >             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
723  
724 <          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
725 <          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
726 <          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
724 >          else
725 >             if (j_is_SplitDipole) then
726 >                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
727 >                ri = 1.0_dp / BigR
728 >                scale = rij * ri
729 >             else
730 >                ri = riji
731 >                scale = 1.0_dp
732 >             endif
733 >            
734 >             ri2 = ri * ri
735 >             ri3 = ri2 * ri
736 >             sc2 = scale * scale
737  
738 <          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
739 <          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
740 <          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
741 <          
738 >             pot_term =  ri2 * scale * f1
739 >             vterm = - pref * ct_j * pot_term
740 >             vpair = vpair + vterm
741 >             epot = epot + sw*vterm
742 >            
743 >             !! this has a + sign in the () because the rij vector is
744 >             !! r_j - r_i and the charge-dipole potential takes the origin
745 >             !! as the point dipole, which is atom j in this case.
746 >            
747 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
748 >                  ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
749 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
750 >                  ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
751 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
752 >                  ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
753 >                          
754 >             duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
755 >             duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
756 >             duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
757 >
758 >          endif
759         endif
760  
761         if (j_is_Quadrupole) then
762 +          if (screeningMethod .eq. DAMPED) then
763 +             f0 = derfc(dampingAlpha*rij)
764 +             varEXP = exp(-alpha2*rij*rij)
765 +             f1 = alphaPi*rij*varEXP + f0
766 +             f2 = alphaPi*2.0d0*alpha2*varEXP
767 +             f3 = f2*rij*rij*rij
768 +             f4 = 2.0d0*alpha2*f2*rij
769 +          endif
770 +
771            ri2 = riji * riji
772            ri3 = ri2 * riji
773            ri4 = ri2 * ri2
# Line 551 | Line 775 | contains
775            cy2 = cy_j * cy_j
776            cz2 = cz_j * cz_j
777  
554 –
778            pref =  pre14 * q_i / 3.0_dp
779 <          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
779 >          pot_term = ri3*(qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
780                 qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
781                 qzz_j * (3.0_dp*cz2 - 1.0_dp))
782 +          vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
783            vpair = vpair + vterm
784 <          epot = epot + sw * vterm
561 <
562 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
563 <               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
564 <               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
565 <               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
566 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
567 <               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
568 <               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
569 <               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
570 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
571 <               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
572 <               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
573 <               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
784 >          epot = epot + sw*vterm
785            
786 <          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
787 <          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
788 <          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
789 <
790 <          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
791 <          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
792 <          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
793 <
794 <          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
795 <          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
796 <          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
786 >          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
787 >               sw*pref*ri4 * ( &
788 >               qxx_j*(2.0_dp*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
789 >               qyy_j*(2.0_dp*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
790 >               qzz_j*(2.0_dp*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
791 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
792 >          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
793 >               sw*pref*ri4 * ( &
794 >               qxx_j*(2.0_dp*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
795 >               qyy_j*(2.0_dp*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
796 >               qzz_j*(2.0_dp*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
797 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
798 >          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
799 >               sw*pref*ri4 * ( &
800 >               qxx_j*(2.0_dp*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
801 >               qyy_j*(2.0_dp*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
802 >               qzz_j*(2.0_dp*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
803 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
804 >          
805 >          dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*xhat) &
806 >               * (3.0d0*f1 + f3) )
807 >          dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*yhat) &
808 >               * (3.0d0*f1 + f3) )
809 >          dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0_dp*cx_j*zhat) &
810 >               * (3.0d0*f1 + f3) )
811 >          
812 >          duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*xhat) &
813 >               * (3.0d0*f1 + f3) )
814 >          duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*yhat) &
815 >               * (3.0d0*f1 + f3) )
816 >          duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0_dp*cy_j*zhat) &
817 >               * (3.0d0*f1 + f3) )
818 >          
819 >          duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*xhat) &
820 >               * (3.0d0*f1 + f3) )
821 >          duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*yhat) &
822 >               * (3.0d0*f1 + f3) )
823 >          duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0_dp*cz_j*zhat) &
824 >               * (3.0d0*f1 + f3) )
825 >          
826         endif
587 –
827      endif
828 <  
828 >    
829      if (i_is_Dipole) then
591 –      
592 –       if (j_is_Charge) then
830  
831 <          if (i_is_SplitDipole) then
832 <             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
833 <             ri = 1.0_dp / BigR
834 <             scale = rij * ri
835 <          else
836 <             ri = riji
600 <             scale = 1.0_dp
831 >       if (j_is_Charge) then
832 >          if (screeningMethod .eq. DAMPED) then
833 >             f0 = derfc(dampingAlpha*rij)
834 >             varEXP = exp(-alpha2*rij*rij)
835 >             f1 = alphaPi*rij*varEXP + f0
836 >             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
837            endif
838 <
603 <          ri2 = ri * ri
604 <          ri3 = ri2 * ri
605 <          sc2 = scale * scale
606 <            
838 >          
839            pref = pre12 * q_j * mu_i
840 <          vterm = pref * ct_i * ri2 * scale
841 <          vpair = vpair + vterm
842 <          epot = epot + sw * vterm
840 >          
841 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
842 >             ri2 = riji * riji
843 >             ri3 = ri2 * riji
844 >            
845 >             pot_term = ri2*f1 - rcuti2*f1c
846 >             vterm = pref * ct_i * pot_term
847 >             vpair = vpair + vterm
848 >             epot = epot + sw*vterm
849 >            
850 >             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
851 >             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
852 >             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
853 >            
854 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
855 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
856 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
857  
858 <          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
859 <          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
860 <          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
858 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
859 >             ri2 = riji * riji
860 >             ri3 = ri2 * riji
861  
862 <          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
863 <          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
864 <          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
865 <       endif
862 >             !! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
863 >             pot_term = ri2*f1 - rcuti2*f1c + &
864 >                  (2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
865 >             vterm = pref * ct_i * pot_term
866 >             vpair = vpair + vterm
867 >             epot = epot + sw*vterm
868 >            
869 >             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
870 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
871 >             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
872 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
873 >             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
874 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
875 >            
876 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
877 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
878 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
879 >
880 >          elseif (summationMethod .eq. REACTION_FIELD) then
881 >             ri2 = riji * riji
882 >             ri3 = ri2 * riji
883  
884 <       if (j_is_Dipole) then
884 >             vterm = pref * ct_i * ( ri2 - preRF2*rij )
885 >             vpair = vpair + vterm
886 >             epot = epot + sw*vterm
887 >            
888 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
889 >                  preRF2*uz_i(1) )
890 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
891 >                  preRF2*uz_i(2) )
892 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
893 >                  preRF2*uz_i(3) )
894 >            
895 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
896 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
897 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
898  
623 –          if (i_is_SplitDipole) then
624 –             if (j_is_SplitDipole) then
625 –                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
626 –             else
627 –                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
628 –             endif
629 –             ri = 1.0_dp / BigR
630 –             scale = rij * ri                
899            else
900 <             if (j_is_SplitDipole) then
901 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
900 >             if (i_is_SplitDipole) then
901 >                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
902                  ri = 1.0_dp / BigR
903 <                scale = rij * ri                            
904 <             else                
903 >                scale = rij * ri
904 >             else
905                  ri = riji
906                  scale = 1.0_dp
907               endif
908 +            
909 +             ri2 = ri * ri
910 +             ri3 = ri2 * ri
911 +             sc2 = scale * scale
912 +
913 +             pot_term = ri2 * f1 * scale
914 +             vterm = pref * ct_i * pot_term
915 +             vpair = vpair + vterm
916 +             epot = epot + sw*vterm
917 +            
918 +             dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
919 +                  ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
920 +             dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
921 +                  ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
922 +             dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
923 +                  ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
924 +            
925 +             duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
926 +             duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
927 +             duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
928            endif
929 +       endif
930 +      
931 +       if (j_is_Dipole) then
932 +          if (screeningMethod .eq. DAMPED) then
933 +             f0 = derfc(dampingAlpha*rij)
934 +             varEXP = exp(-alpha2*rij*rij)
935 +             f1 = alphaPi*rij*varEXP + f0
936 +             f2 = alphaPi*2.0d0*alpha2*varEXP
937 +             f3 = f2*rij*rij*rij
938 +             f4 = 2.0d0*alpha2*f3*rij*rij
939 +          endif
940  
941            ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
942 <
943 <          ri2 = ri * ri
944 <          ri3 = ri2 * ri
942 >          
943 >          ri2 = riji * riji
944 >          ri3 = ri2 * riji
945            ri4 = ri2 * ri2
647 –          sc2 = scale * scale
648 –
649 –          pref = pre22 * mu_i * mu_j
650 –          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
651 –          vpair = vpair + vterm
652 –          epot = epot + sw * vterm
946            
947 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
947 >          pref = pre22 * mu_i * mu_j
948  
949 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
950 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
951 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
949 >          if (summationMethod .eq. REACTION_FIELD) then
950 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
951 >                  preRF2*ct_ij )
952 >             vpair = vpair + vterm
953 >             epot = epot + sw*vterm
954 >            
955 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
956 >            
957 >             dudx = dudx + sw*pref*3.0d0*ri4 &
958 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
959 >             dudy = dudy + sw*pref*3.0d0*ri4 &
960 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
961 >             dudz = dudz + sw*pref*3.0d0*ri4 &
962 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
963 >            
964 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
965 >                  - preRF2*uz_j(1))
966 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
967 >                  - preRF2*uz_j(2))
968 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
969 >                  - preRF2*uz_j(3))
970 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
971 >                  - preRF2*uz_i(1))
972 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
973 >                  - preRF2*uz_i(2))
974 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
975 >                  - preRF2*uz_i(3))
976  
977 <          duduz_i(1) = duduz_i(1) + pref*sw*ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
978 <          duduz_i(2) = duduz_i(2) + pref*sw*ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
979 <          duduz_i(3) = duduz_i(3) + pref*sw*ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
977 >          else
978 >             if (i_is_SplitDipole) then
979 >                if (j_is_SplitDipole) then
980 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
981 >                else
982 >                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
983 >                endif
984 >                ri = 1.0_dp / BigR
985 >                scale = rij * ri                
986 >             else
987 >                if (j_is_SplitDipole) then
988 >                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
989 >                   ri = 1.0_dp / BigR
990 >                   scale = rij * ri                            
991 >                else                
992 >                   ri = riji
993 >                   scale = 1.0_dp
994 >                endif
995 >             endif
996 >            
997 >             sc2 = scale * scale
998  
999 <          duduz_j(1) = duduz_j(1) + pref*sw*ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1000 <          duduz_j(2) = duduz_j(2) + pref*sw*ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1001 <          duduz_j(3) = duduz_j(3) + pref*sw*ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1002 <       endif
999 >             pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1000 >             vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1001 >             vpair = vpair + vterm
1002 >             epot = epot + sw*vterm
1003 >            
1004 >             f13 = f1+f3
1005 >             f134 = f13 + f4
1006 >            
1007 > !!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1008 > !!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1009 > !!$                  - pot_term*f3) &
1010 > !!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1011 > !!$                  + (ct_i * ct_j)*f4 )
1012 > !!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1013 > !!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1014 > !!$                  - pot_term*f3) &
1015 > !!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1016 > !!$                  + (ct_i * ct_j)*f4 )
1017 > !!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1018 > !!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1019 > !!$                  - pot_term*f3) &
1020 > !!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1021 > !!$                  + (ct_i * ct_j)*f4 )
1022  
1023 +             dudx = dudx + sw*pref * ( ri4*scale*( &
1024 +                  15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1025 +                  3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1026 +             dudy = dudy + sw*pref * ( ri4*scale*( &
1027 +                  15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1028 +                  3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1029 +             dudz = dudz + sw*pref * ( ri4*scale*( &
1030 +                  15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1031 +                  3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1032 +            
1033 +             duduz_i(1) = duduz_i(1) + sw*pref * &
1034 +                  ( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1035 +             duduz_i(2) = duduz_i(2) + sw*pref * &
1036 +                  ( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1037 +             duduz_i(3) = duduz_i(3) + sw*pref * &
1038 +                  ( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1039 +            
1040 +             duduz_j(1) = duduz_j(1) + sw*pref * &
1041 +                  ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1042 +             duduz_j(2) = duduz_j(2) + sw*pref * &
1043 +                  ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1044 +             duduz_j(3) = duduz_j(3) + sw*pref * &
1045 +                  ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1046 +          endif
1047 +       endif
1048      endif
1049  
1050      if (i_is_Quadrupole) then
1051         if (j_is_Charge) then
1052 <          
1052 >          if (screeningMethod .eq. DAMPED) then
1053 >             f0 = derfc(dampingAlpha*rij)
1054 >             varEXP = exp(-alpha2*rij*rij)
1055 >             f1 = alphaPi*rij*varEXP + f0
1056 >             f2 = alphaPi*2.0d0*alpha2*varEXP
1057 >             f3 = f2*rij*rij*rij
1058 >             f4 = 2.0d0*alpha2*f2*rij
1059 >          endif
1060 >
1061            ri2 = riji * riji
1062            ri3 = ri2 * riji
1063            ri4 = ri2 * ri2
1064            cx2 = cx_i * cx_i
1065            cy2 = cy_i * cy_i
1066            cz2 = cz_i * cz_i
1067 <          
1067 >
1068            pref = pre14 * q_j / 3.0_dp
1069 <          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1070 <               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1071 <               qzz_i * (3.0_dp*cz2 - 1.0_dp))
1069 >          pot_term = ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1070 >                            qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1071 >                            qzz_i * (3.0_dp*cz2 - 1.0_dp))
1072 >          vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1073            vpair = vpair + vterm
1074 <          epot = epot + sw * vterm
1074 >          epot = epot + sw*vterm
1075            
1076 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
1077 <               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1078 <               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1079 <               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1080 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
1081 <               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1082 <               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1083 <               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1084 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
1085 <               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1086 <               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1087 <               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1076 >          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1077 >               sw*pref*ri4 * ( &
1078 >               qxx_i*(2.0_dp*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1079 >               qyy_i*(2.0_dp*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) + &
1080 >               qzz_i*(2.0_dp*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0_dp*xhat*f1) ) &
1081 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1082 >          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1083 >               sw*pref*ri4 * ( &
1084 >               qxx_i*(2.0_dp*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1085 >               qyy_i*(2.0_dp*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) + &
1086 >               qzz_i*(2.0_dp*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0_dp*yhat*f1) ) &
1087 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1088 >          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1089 >               sw*pref*ri4 * ( &
1090 >               qxx_i*(2.0_dp*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1091 >               qyy_i*(2.0_dp*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) + &
1092 >               qzz_i*(2.0_dp*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0_dp*zhat*f1) ) &
1093 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1094            
1095 <          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1096 <          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1097 <          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1095 >          dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*xhat) &
1096 >               * (3.0d0*f1 + f3) )
1097 >          dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*yhat) &
1098 >               * (3.0d0*f1 + f3) )
1099 >          dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0_dp*cx_i*zhat) &
1100 >               * (3.0d0*f1 + f3) )
1101            
1102 <          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1103 <          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1104 <          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1102 >          duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*xhat) &
1103 >               * (3.0d0*f1 + f3) )
1104 >          duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*yhat) &
1105 >               * (3.0d0*f1 + f3) )
1106 >          duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0_dp*cy_i*zhat) &
1107 >               * (3.0d0*f1 + f3) )
1108            
1109 <          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
1110 <          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
1111 <          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
1109 >          duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*xhat) &
1110 >               * (3.0d0*f1 + f3) )
1111 >          duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*yhat) &
1112 >               * (3.0d0*f1 + f3) )
1113 >          duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0_dp*cz_i*zhat) &
1114 >               * (3.0d0*f1 + f3) )
1115 >
1116         endif
1117      endif
1118 <      
1119 <    
1118 >
1119 >
1120      if (do_pot) then
1121   #ifdef IS_MPI
1122 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1123 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1122 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1123 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1124   #else
1125         pot = pot + epot
1126   #endif
1127      endif
1128 <        
1128 >
1129   #ifdef IS_MPI
1130      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1131      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1132      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1133 <    
1133 >
1134      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1135      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1136      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1137 <    
1137 >
1138      if (i_is_Dipole .or. i_is_Quadrupole) then
1139         t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1140         t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 765 | Line 1169 | contains
1169      f(1,atom1) = f(1,atom1) + dudx
1170      f(2,atom1) = f(2,atom1) + dudy
1171      f(3,atom1) = f(3,atom1) + dudz
1172 <    
1172 >
1173      f(1,atom2) = f(1,atom2) - dudx
1174      f(2,atom2) = f(2,atom2) - dudy
1175      f(3,atom2) = f(3,atom2) - dudz
1176 <    
1176 >
1177      if (i_is_Dipole .or. i_is_Quadrupole) then
1178         t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1179         t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
# Line 801 | Line 1205 | contains
1205      endif
1206  
1207   #endif
1208 <    
1208 >
1209   #ifdef IS_MPI
1210      id1 = AtomRowToGlobal(atom1)
1211      id2 = AtomColToGlobal(atom2)
# Line 811 | Line 1215 | contains
1215   #endif
1216  
1217      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1218 <      
1218 >
1219         fpair(1) = fpair(1) + dudx
1220         fpair(2) = fpair(2) + dudy
1221         fpair(3) = fpair(3) + dudz
# Line 820 | Line 1224 | contains
1224  
1225      return
1226    end subroutine doElectrostaticPair
1227 <  
1227 >
1228 >  subroutine destroyElectrostaticTypes()
1229 >
1230 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1231 >
1232 >  end subroutine destroyElectrostaticTypes
1233 >
1234 >  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1235 >    logical, intent(in) :: do_pot
1236 >    integer, intent(in) :: atom1
1237 >    integer :: atid1
1238 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1239 >    real(kind=dp), dimension(3,nLocal) :: t
1240 >    real(kind=dp) :: mu1, c1
1241 >    real(kind=dp) :: preVal, epot, mypot
1242 >    real(kind=dp) :: eix, eiy, eiz
1243 >
1244 >    ! this is a local only array, so we use the local atom type id's:
1245 >    atid1 = atid(atom1)
1246 >
1247 >    if (.not.summationMethodChecked) then
1248 >       call checkSummationMethod()
1249 >    endif
1250 >    
1251 >    if (summationMethod .eq. REACTION_FIELD) then
1252 >       if (ElectrostaticMap(atid1)%is_Dipole) then
1253 >          mu1 = getDipoleMoment(atid1)
1254 >          
1255 >          preVal = pre22 * preRF2 * mu1*mu1
1256 >          mypot = mypot - 0.5d0*preVal
1257 >          
1258 >          ! The self-correction term adds into the reaction field vector
1259 >          
1260 >          eix = preVal * eFrame(3,atom1)
1261 >          eiy = preVal * eFrame(6,atom1)
1262 >          eiz = preVal * eFrame(9,atom1)
1263 >          
1264 >          ! once again, this is self-self, so only the local arrays are needed
1265 >          ! even for MPI jobs:
1266 >          
1267 >          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1268 >               eFrame(9,atom1)*eiy
1269 >          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1270 >               eFrame(3,atom1)*eiz
1271 >          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1272 >               eFrame(6,atom1)*eix
1273 >          
1274 >       endif
1275 >
1276 >    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1277 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1278 >       if (ElectrostaticMap(atid1)%is_Charge) then
1279 >          c1 = getCharge(atid1)
1280 >          
1281 >          if (screeningMethod .eq. DAMPED) then
1282 >             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1283 >                  dampingAlpha*invRootPi) * c1 * c1    
1284 >            
1285 >          else            
1286 >             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1287 >            
1288 >          endif
1289 >       endif
1290 >    endif
1291 >    
1292 >    return
1293 >  end subroutine self_self
1294 >
1295 >  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1296 >       f, t, do_pot)
1297 >    logical, intent(in) :: do_pot
1298 >    integer, intent(in) :: atom1
1299 >    integer, intent(in) :: atom2
1300 >    logical :: i_is_Charge, j_is_Charge
1301 >    logical :: i_is_Dipole, j_is_Dipole
1302 >    integer :: atid1
1303 >    integer :: atid2
1304 >    real(kind=dp), intent(in) :: rij
1305 >    real(kind=dp), intent(in) :: sw
1306 >    real(kind=dp), intent(in), dimension(3) :: d
1307 >    real(kind=dp), intent(inout) :: vpair
1308 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1309 >    real(kind=dp), dimension(3,nLocal) :: f
1310 >    real(kind=dp), dimension(3,nLocal) :: t
1311 >    real (kind = dp), dimension(3) :: duduz_i
1312 >    real (kind = dp), dimension(3) :: duduz_j
1313 >    real (kind = dp), dimension(3) :: uz_i
1314 >    real (kind = dp), dimension(3) :: uz_j
1315 >    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1316 >    real(kind=dp) :: xhat, yhat, zhat
1317 >    real(kind=dp) :: ct_i, ct_j
1318 >    real(kind=dp) :: ri2, ri3, riji, vterm
1319 >    real(kind=dp) :: pref, preVal, rfVal, myPot
1320 >    real(kind=dp) :: dudx, dudy, dudz, dudr
1321 >
1322 >    if (.not.summationMethodChecked) then
1323 >       call checkSummationMethod()
1324 >    endif
1325 >
1326 >    dudx = 0.0d0
1327 >    dudy = 0.0d0
1328 >    dudz = 0.0d0
1329 >
1330 >    riji = 1.0d0/rij
1331 >
1332 >    xhat = d(1) * riji
1333 >    yhat = d(2) * riji
1334 >    zhat = d(3) * riji
1335 >
1336 >    ! this is a local only array, so we use the local atom type id's:
1337 >    atid1 = atid(atom1)
1338 >    atid2 = atid(atom2)
1339 >    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1340 >    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1341 >    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1342 >    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1343 >
1344 >    if (i_is_Charge.and.j_is_Charge) then
1345 >       q_i = ElectrostaticMap(atid1)%charge
1346 >       q_j = ElectrostaticMap(atid2)%charge
1347 >      
1348 >       preVal = pre11 * q_i * q_j
1349 >       rfVal = preRF*rij*rij
1350 >       vterm = preVal * rfVal
1351 >      
1352 >       myPot = myPot + sw*vterm
1353 >      
1354 >       dudr  = sw*preVal * 2.0d0*rfVal*riji
1355 >      
1356 >       dudx = dudx + dudr * xhat
1357 >       dudy = dudy + dudr * yhat
1358 >       dudz = dudz + dudr * zhat
1359 >      
1360 >    elseif (i_is_Charge.and.j_is_Dipole) then
1361 >       q_i = ElectrostaticMap(atid1)%charge
1362 >       mu_j = ElectrostaticMap(atid2)%dipole_moment
1363 >       uz_j(1) = eFrame(3,atom2)
1364 >       uz_j(2) = eFrame(6,atom2)
1365 >       uz_j(3) = eFrame(9,atom2)
1366 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1367 >      
1368 >       ri2 = riji * riji
1369 >       ri3 = ri2 * riji
1370 >      
1371 >       pref = pre12 * q_i * mu_j
1372 >       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1373 >       myPot = myPot + sw*vterm
1374 >      
1375 >       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1376 >            - preRF2*uz_j(1) )
1377 >       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1378 >            - preRF2*uz_j(2) )
1379 >       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1380 >            - preRF2*uz_j(3) )
1381 >      
1382 >       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1383 >       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1384 >       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1385 >      
1386 >    elseif (i_is_Dipole.and.j_is_Charge) then
1387 >       mu_i = ElectrostaticMap(atid1)%dipole_moment
1388 >       q_j = ElectrostaticMap(atid2)%charge
1389 >       uz_i(1) = eFrame(3,atom1)
1390 >       uz_i(2) = eFrame(6,atom1)
1391 >       uz_i(3) = eFrame(9,atom1)
1392 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1393 >      
1394 >       ri2 = riji * riji
1395 >       ri3 = ri2 * riji
1396 >      
1397 >       pref = pre12 * q_j * mu_i
1398 >       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1399 >       myPot = myPot + sw*vterm
1400 >      
1401 >       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1402 >            - preRF2*uz_i(1) )
1403 >       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1404 >            - preRF2*uz_i(2) )
1405 >       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1406 >            - preRF2*uz_i(3) )
1407 >      
1408 >       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1409 >       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1410 >       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1411 >      
1412 >    endif
1413 >      
1414 >
1415 >    ! accumulate the forces and torques resulting from the self term
1416 >    f(1,atom1) = f(1,atom1) + dudx
1417 >    f(2,atom1) = f(2,atom1) + dudy
1418 >    f(3,atom1) = f(3,atom1) + dudz
1419 >    
1420 >    f(1,atom2) = f(1,atom2) - dudx
1421 >    f(2,atom2) = f(2,atom2) - dudy
1422 >    f(3,atom2) = f(3,atom2) - dudz
1423 >    
1424 >    if (i_is_Dipole) then
1425 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1426 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1427 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1428 >    elseif (j_is_Dipole) then
1429 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1430 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1431 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1432 >    endif
1433 >
1434 >    return
1435 >  end subroutine rf_self_excludes
1436 >
1437   end module electrostatic_module

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