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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2302 by chrisfen, Fri Sep 16 16:07:39 2005 UTC vs.
Revision 2756 by gezelter, Wed May 17 15:37:15 2006 UTC

# Line 47 | Line 47 | module electrostatic_module
47    use vector_class
48    use simulation
49    use status
50 +  use interpolation
51   #ifdef IS_MPI
52    use mpiSimulation
53   #endif
# Line 54 | Line 55 | module electrostatic_module
55  
56    PRIVATE
57  
58 +
59   #define __FORTRAN90
60 + #include "UseTheForce/DarkSide/fInteractionMap.h"
61   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
62 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
63  
64 +
65    !! these prefactors convert the multipole interactions into kcal / mol
66    !! all were computed assuming distances are measured in angstroms
67    !! Charge-Charge, assuming charges are measured in electrons
# Line 71 | Line 76 | module electrostatic_module
76    !! This unit is also known affectionately as an esu centi-barn.
77    real(kind=dp), parameter :: pre14 = 69.13373_dp
78  
79 <  !! variables to handle different summation methods for long-range electrostatics:
79 >  real(kind=dp), parameter :: zero = 0.0_dp
80 >  
81 >  !! number of points for electrostatic splines
82 >  integer, parameter :: np = 100
83 >
84 >  !! variables to handle different summation methods for long-range
85 >  !! electrostatics:
86    integer, save :: summationMethod = NONE
87 +  integer, save :: screeningMethod = UNDAMPED
88    logical, save :: summationMethodChecked = .false.
89    real(kind=DP), save :: defaultCutoff = 0.0_DP
90 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
91    logical, save :: haveDefaultCutoff = .false.
92    real(kind=DP), save :: dampingAlpha = 0.0_DP
93 +  real(kind=DP), save :: alpha2 = 0.0_DP
94    logical, save :: haveDampingAlpha = .false.
95 <  real(kind=DP), save :: dielectric = 0.0_DP
95 >  real(kind=DP), save :: dielectric = 1.0_DP
96    logical, save :: haveDielectric = .false.
83 –  real(kind=DP), save :: constERFC = 0.0_DP
97    real(kind=DP), save :: constEXP = 0.0_DP
98 <  logical, save :: haveDWAconstants = .false.
98 >  real(kind=dp), save :: rcuti = 0.0_DP
99 >  real(kind=dp), save :: rcuti2 = 0.0_DP
100 >  real(kind=dp), save :: rcuti3 = 0.0_DP
101 >  real(kind=dp), save :: rcuti4 = 0.0_DP
102 >  real(kind=dp), save :: alphaPi = 0.0_DP
103 >  real(kind=dp), save :: invRootPi = 0.0_DP
104 >  real(kind=dp), save :: rrf = 1.0_DP
105 >  real(kind=dp), save :: rt = 1.0_DP
106 >  real(kind=dp), save :: rrfsq = 1.0_DP
107 >  real(kind=dp), save :: preRF = 0.0_DP
108 >  real(kind=dp), save :: preRF2 = 0.0_DP
109 >  real(kind=dp), save :: f0 = 1.0_DP
110 >  real(kind=dp), save :: f1 = 1.0_DP
111 >  real(kind=dp), save :: f2 = 0.0_DP
112 >  real(kind=dp), save :: f3 = 0.0_DP
113 >  real(kind=dp), save :: f4 = 0.0_DP
114 >  real(kind=dp), save :: f0c = 1.0_DP
115 >  real(kind=dp), save :: f1c = 1.0_DP
116 >  real(kind=dp), save :: f2c = 0.0_DP
117 >  real(kind=dp), save :: f3c = 0.0_DP
118 >  real(kind=dp), save :: f4c = 0.0_DP
119 >  real(kind=dp), save :: df0 = 0.0_DP
120 >  type(cubicSpline), save :: f0spline
121 >  logical, save :: haveElectroSpline = .false.
122 >  real(kind=dp), save :: one_third = 1.0_DP / 3.0_DP
123  
124 <
124 > #if defined(__IFC) || defined(__PGI)
125 > ! error function for ifc version > 7.
126 >  real(kind=dp), external :: erfc
127 > #endif
128 >  
129    public :: setElectrostaticSummationMethod
130 +  public :: setScreeningMethod
131    public :: setElectrostaticCutoffRadius
132 <  public :: setDampedWolfAlpha
132 >  public :: setDampingAlpha
133    public :: setReactionFieldDielectric
134 +  public :: buildElectroSpline
135    public :: newElectrostaticType
136    public :: setCharge
137    public :: setDipoleMoment
# Line 97 | Line 140 | module electrostatic_module
140    public :: doElectrostaticPair
141    public :: getCharge
142    public :: getDipoleMoment
100 –  public :: pre22
143    public :: destroyElectrostaticTypes
144 +  public :: self_self
145 +  public :: rf_self_excludes
146  
147 +
148    type :: Electrostatic
149       integer :: c_ident
150       logical :: is_Charge = .false.
# Line 115 | Line 160 | contains
160  
161    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
162  
163 +  logical, save :: hasElectrostaticMap
164 +
165   contains
166  
167    subroutine setElectrostaticSummationMethod(the_ESM)
121 –
168      integer, intent(in) :: the_ESM    
169  
170      if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
171         call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
172      endif
173  
174 +    summationMethod = the_ESM
175 +
176    end subroutine setElectrostaticSummationMethod
177  
178 <  subroutine setElectrostaticCutoffRadius(thisRcut)
178 >  subroutine setScreeningMethod(the_SM)
179 >    integer, intent(in) :: the_SM    
180 >    screeningMethod = the_SM
181 >  end subroutine setScreeningMethod
182 >
183 >  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
184      real(kind=dp), intent(in) :: thisRcut
185 +    real(kind=dp), intent(in) :: thisRsw
186      defaultCutoff = thisRcut
187 +    defaultCutoff2 = defaultCutoff*defaultCutoff
188 +    rrf = defaultCutoff
189 +    rt = thisRsw
190      haveDefaultCutoff = .true.
191    end subroutine setElectrostaticCutoffRadius
192  
193 <  subroutine setDampedWolfAlpha(thisAlpha)
193 >  subroutine setDampingAlpha(thisAlpha)
194      real(kind=dp), intent(in) :: thisAlpha
195      dampingAlpha = thisAlpha
196 +    alpha2 = dampingAlpha*dampingAlpha
197      haveDampingAlpha = .true.
198 <  end subroutine setDampedWolfAlpha
198 >  end subroutine setDampingAlpha
199    
200    subroutine setReactionFieldDielectric(thisDielectric)
201      real(kind=dp), intent(in) :: thisDielectric
# Line 145 | Line 203 | contains
203      haveDielectric = .true.
204    end subroutine setReactionFieldDielectric
205  
206 +  subroutine buildElectroSpline()
207 +    real( kind = dp ), dimension(np) :: xvals, yvals
208 +    real( kind = dp ) :: dx, rmin, rval
209 +    integer :: i
210 +
211 +    rmin = 0.0_dp
212 +
213 +    dx = (defaultCutoff-rmin) / dble(np-1)
214 +    
215 +    do i = 1, np
216 +       rval = rmin + dble(i-1)*dx
217 +       xvals(i) = rval
218 +       yvals(i) = erfc(dampingAlpha*rval)
219 +    enddo
220 +
221 +    call newSpline(f0spline, xvals, yvals, .true.)
222 +
223 +    haveElectroSpline = .true.
224 +  end subroutine buildElectroSpline
225 +
226    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
227         is_SplitDipole, is_Quadrupole, is_Tap, status)
228  
# Line 172 | Line 250 | contains
250            return
251         end if
252  
253 <       if (.not. allocated(ElectrostaticMap)) then
176 <          allocate(ElectrostaticMap(nAtypes))
177 <       endif
253 >       allocate(ElectrostaticMap(nAtypes))
254  
255      end if
256  
# Line 192 | Line 268 | contains
268      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
269      ElectrostaticMap(myATID)%is_Tap = is_Tap
270  
271 +    hasElectrostaticMap = .true.
272 +
273    end subroutine newElectrostaticType
274  
275    subroutine setCharge(c_ident, charge, status)
# Line 203 | Line 281 | contains
281      status = 0
282      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
283  
284 <    if (.not.allocated(ElectrostaticMap)) then
284 >    if (.not.hasElectrostaticMap) then
285         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
286         status = -1
287         return
# Line 233 | Line 311 | contains
311      status = 0
312      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
313  
314 <    if (.not.allocated(ElectrostaticMap)) then
314 >    if (.not.hasElectrostaticMap) then
315         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
316         status = -1
317         return
# Line 263 | Line 341 | contains
341      status = 0
342      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
343  
344 <    if (.not.allocated(ElectrostaticMap)) then
344 >    if (.not.hasElectrostaticMap) then
345         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
346         status = -1
347         return
# Line 293 | Line 371 | contains
371      status = 0
372      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
373  
374 <    if (.not.allocated(ElectrostaticMap)) then
374 >    if (.not.hasElectrostaticMap) then
375         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
376         status = -1
377         return
# Line 324 | Line 402 | contains
402      integer :: localError
403      real(kind=dp) :: c
404  
405 <    if (.not.allocated(ElectrostaticMap)) then
405 >    if (.not.hasElectrostaticMap) then
406         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
407         return
408      end if
# Line 342 | Line 420 | contains
420      integer :: localError
421      real(kind=dp) :: dm
422  
423 <    if (.not.allocated(ElectrostaticMap)) then
423 >    if (.not.hasElectrostaticMap) then
424         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
425         return
426      end if
# Line 357 | Line 435 | contains
435  
436    subroutine checkSummationMethod()
437  
438 <    if (summationMethod .eq. DAMPED_WOLF) then
439 <       if (.not.haveDWAconstants) then
440 <          
363 <          if (.not.haveDampingAlpha) then
364 <             call handleError("checkSummationMethod", "no Damping Alpha set!")
365 <          endif
366 <          
367 <          if (.not.haveDefaultCutoff) then
368 <             call handleError("checkSummationMethod", "no Default Cutoff set!")
369 <          endif
438 >    if (.not.haveDefaultCutoff) then
439 >       call handleError("checkSummationMethod", "no Default Cutoff set!")
440 >    endif
441  
442 <          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
443 <          constERFC = erfc(dampingAlpha*defaultCutoff)
444 <          
445 <          haveDWAconstants = .true.
442 >    rcuti = 1.0_dp / defaultCutoff
443 >    rcuti2 = rcuti*rcuti
444 >    rcuti3 = rcuti2*rcuti
445 >    rcuti4 = rcuti2*rcuti2
446 >
447 >    if (screeningMethod .eq. DAMPED) then
448 >       if (.not.haveDampingAlpha) then
449 >          call handleError("checkSummationMethod", "no Damping Alpha set!")
450         endif
451 +      
452 +       if (.not.haveDefaultCutoff) then
453 +          call handleError("checkSummationMethod", "no Default Cutoff set!")
454 +       endif
455 +
456 +       constEXP = exp(-alpha2*defaultCutoff2)
457 +       invRootPi = 0.56418958354775628695_dp
458 +       alphaPi = 2.0_dp*dampingAlpha*invRootPi
459 +       f0c = erfc(dampingAlpha*defaultCutoff)
460 +       f1c = alphaPi*defaultCutoff*constEXP + f0c
461 +       f2c = alphaPi*2.0_dp*alpha2*constEXP
462 +       f3c = alphaPi*2.0_dp*alpha2*constEXP*defaultCutoff2*defaultCutoff
463      endif
464  
465      if (summationMethod .eq. REACTION_FIELD) then
466 <       if (.not.haveDielectric) then
467 <          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
466 >       if (haveDielectric) then
467 >          defaultCutoff2 = defaultCutoff*defaultCutoff
468 >          preRF = (dielectric-1.0_dp) / &
469 >               ((2.0_dp*dielectric+1.0_dp)*defaultCutoff2*defaultCutoff)
470 >          preRF2 = 2.0_dp*preRF
471 >       else
472 >          call handleError("checkSummationMethod", "Dielectric not set")
473         endif
474 +      
475      endif
476  
477 +    if (.not.haveElectroSpline) then
478 +       call buildElectroSpline()
479 +    end if
480 +
481      summationMethodChecked = .true.
482    end subroutine checkSummationMethod
483  
484  
485 +  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
486 +       vpair, fpair, pot, eFrame, f, t, do_pot)
487  
389 –  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
390 –       vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti)
391 –
488      logical, intent(in) :: do_pot
489  
490      integer, intent(in) :: atom1, atom2
491      integer :: localError
396 –    integer, intent(in) :: corrMethod
492  
493 <    real(kind=dp), intent(in) :: rij, r2, sw, rcuti
493 >    real(kind=dp), intent(in) :: rij, r2, sw, rcut
494      real(kind=dp), intent(in), dimension(3) :: d
495      real(kind=dp), intent(inout) :: vpair
496 <    real(kind=dp), intent(inout), dimension(3) :: fpair
496 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
497  
498 <    real( kind = dp ) :: pot, swi
498 >    real( kind = dp ) :: pot
499      real( kind = dp ), dimension(9,nLocal) :: eFrame
500      real( kind = dp ), dimension(3,nLocal) :: f
501 +    real( kind = dp ), dimension(3,nLocal) :: felec
502      real( kind = dp ), dimension(3,nLocal) :: t
503  
504      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
# Line 420 | Line 516 | contains
516      real (kind=dp) :: cx_i, cy_i, cz_i
517      real (kind=dp) :: cx_j, cy_j, cz_j
518      real (kind=dp) :: cx2, cy2, cz2
519 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
519 >    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
520      real (kind=dp) :: riji, ri, ri2, ri3, ri4
521      real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
522      real (kind=dp) :: xhat, yhat, zhat
523      real (kind=dp) :: dudx, dudy, dudz
524 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
525 <    real (kind=dp) :: rcuti2, rcuti3, rcuti4
524 >    real (kind=dp) :: scale, sc2, bigR
525 >    real (kind=dp) :: varEXP
526 >    real (kind=dp) :: pot_term
527 >    real (kind=dp) :: preVal, rfVal
528 >    real (kind=dp) :: cti3, ctj3, ctidotj
529 >    real (kind=dp) :: ri7damp, ri5damp, prei3, prei4
530 >    real (kind=dp) :: xhatdot2, yhatdot2, zhatdot2
531 >    real (kind=dp) :: xhatdot5, yhatdot5, zhatdot5
532  
431 –    if (.not.allocated(ElectrostaticMap)) then
432 –       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
433 –       return
434 –    end if
435 –
533      if (.not.summationMethodChecked) then
534         call checkSummationMethod()
535      endif
536  
440 –
537   #ifdef IS_MPI
538      me1 = atid_Row(atom1)
539      me2 = atid_Col(atom2)
# Line 448 | Line 544 | contains
544  
545      !! some variables we'll need independent of electrostatic type:
546  
547 <    riji = 1.0d0 / rij
548 <
547 >    riji = 1.0_dp / rij
548 >  
549      xhat = d(1) * riji
550      yhat = d(2) * riji
551      zhat = d(3) * riji
552  
457 –    rcuti2 = rcuti*rcuti
458 –    rcuti3 = rcuti2*rcuti
459 –    rcuti4 = rcuti2*rcuti2
460 –
461 –    swi = 1.0d0 / sw
462 –
553      !! logicals
554      i_is_Charge = ElectrostaticMap(me1)%is_Charge
555      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
# Line 493 | Line 583 | contains
583         if (i_is_SplitDipole) then
584            d_i = ElectrostaticMap(me1)%split_dipole_distance
585         endif
586 <
586 >       duduz_i = zero
587      endif
588  
589      if (i_is_Quadrupole) then
# Line 524 | Line 614 | contains
614         cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
615         cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
616         cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
617 +       dudux_i = zero
618 +       duduy_i = zero
619 +       duduz_i = zero
620      endif
621  
622      if (j_is_Charge) then
# Line 546 | Line 639 | contains
639         if (j_is_SplitDipole) then
640            d_j = ElectrostaticMap(me2)%split_dipole_distance
641         endif
642 +       duduz_j = zero
643      endif
644  
645      if (j_is_Quadrupole) then
# Line 576 | Line 670 | contains
670         cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
671         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
672         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
673 +       dudux_j = zero
674 +       duduy_j = zero
675 +       duduz_j = zero
676      endif
677    
678 < !!$    switcher = 1.0d0
679 < !!$    dswitcher = 0.0d0
680 < !!$    ebalance = 0.0d0
681 < !!$    ! weaken the dipole interaction at close range for TAP water
585 < !!$    if (j_is_Tap .and. i_is_Tap) then
586 < !!$      call calc_switch(rij, mu_i, switcher, dswitcher)
587 < !!$    endif
678 >    epot = zero
679 >    dudx = zero
680 >    dudy = zero
681 >    dudz = zero  
682  
589 –    epot = 0.0_dp
590 –    dudx = 0.0_dp
591 –    dudy = 0.0_dp
592 –    dudz = 0.0_dp
593 –
594 –    dudux_i = 0.0_dp
595 –    duduy_i = 0.0_dp
596 –    duduz_i = 0.0_dp
597 –
598 –    dudux_j = 0.0_dp
599 –    duduy_j = 0.0_dp
600 –    duduz_j = 0.0_dp
601 –
683      if (i_is_Charge) then
684  
685         if (j_is_Charge) then
686 +          if (screeningMethod .eq. DAMPED) then
687 +             ! assemble the damping variables
688 +             call lookupUniformSpline1d(f0spline, rij, f0, df0)
689 +             f1 = -rij * df0 + f0
690 +          endif
691  
692 <          if (corrMethod .eq. 1) then
607 <             vterm = pre11 * q_i * q_j * (riji - rcuti)
692 >          preVal = pre11 * q_i * q_j
693  
694 <             vpair = vpair + vterm
695 <             epot = epot + sw * vterm
694 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
695 >             vterm = preVal * (riji*f0 - rcuti*f0c)
696              
697 <             dudr  = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti)
697 >             dudr  = -sw * preVal * riji * riji * f1
698 >  
699 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
700 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
701 >                  f1c*rcuti2*(rij-defaultCutoff) )
702              
703 <             dudx = dudx + dudr * d(1)
704 <             dudy = dudy + dudr * d(2)
705 <             dudz = dudz + dudr * d(3)
706 <
703 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
704 >  
705 >          elseif (summationMethod .eq. REACTION_FIELD) then
706 >             rfVal = preRF*rij*rij
707 >             vterm = preVal * ( riji + rfVal )
708 >            
709 >             dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
710 >  
711            else
712 <             vterm = pre11 * q_i * q_j * riji
620 <
621 <             vpair = vpair + vterm
622 <             epot = epot + sw * vterm
712 >             vterm = preVal * riji*f0
713              
714 <             dudr  = - sw * vterm * riji
715 <            
626 <             dudx = dudx + dudr * xhat
627 <             dudy = dudy + dudr * yhat
628 <             dudz = dudz + dudr * zhat
629 <
714 >             dudr  = - sw * preVal * riji*riji*f1
715 >  
716            endif
717  
718 +          vpair = vpair + vterm
719 +          epot = epot + sw*vterm
720 +
721 +          dudx = dudx + dudr * xhat
722 +          dudy = dudy + dudr * yhat
723 +          dudz = dudz + dudr * zhat
724 +
725         endif
726  
727         if (j_is_Dipole) then
728 +          if (screeningMethod .eq. DAMPED) then
729 +             ! assemble the damping variables
730 +             call lookupUniformSpline1d(f0spline, rij, f0, df0)
731 +             f1 = -rij * df0 + f0
732 +             f3 = -2.0_dp*alpha2*df0*rij*rij*rij
733 +          endif
734  
735 <          pref = sw * pre12 * q_i * mu_j
735 >          pref = pre12 * q_i * mu_j
736  
737 <          if (corrMethod .eq. 1) then
737 >          if (summationMethod .eq. REACTION_FIELD) then
738               ri2 = riji * riji
739               ri3 = ri2 * riji
740 <
741 <             vterm = - pref * ct_j * (ri2 - rcuti2)
742 <             vpair = vpair + swi*vterm
743 <             epot = epot + vterm
740 >    
741 >             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
742 >             vpair = vpair + vterm
743 >             epot = epot + sw*vterm
744              
745 <             !! this has a + sign in the () because the rij vector is
746 <             !! r_j - r_i and the charge-dipole potential takes the origin
747 <             !! as the point dipole, which is atom j in this case.
748 <            
749 <             dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
750 <                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
751 <             dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
752 <                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
753 <             dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
655 <                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
656 <            
657 <             duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 )
658 <             duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 )
659 <             duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 )
745 >             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0_dp*ct_j*xhat) - &
746 >                                     preRF2*uz_j(1) )
747 >             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0_dp*ct_j*yhat) - &
748 >                                     preRF2*uz_j(2) )
749 >             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0_dp*ct_j*zhat) - &
750 >                                     preRF2*uz_j(3) )        
751 >             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
752 >             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
753 >             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
754  
755            else
756               if (j_is_SplitDipole) then
# Line 671 | Line 765 | contains
765               ri2 = ri * ri
766               ri3 = ri2 * ri
767               sc2 = scale * scale
768 +
769 +             pot_term =  ri2 * scale * f1
770 +             vterm = -pref * ct_j * pot_term
771 +             vpair = vpair + vterm
772 +             epot = epot + sw*vterm
773              
774 <             vterm = - pref * ct_j * ri2 * scale
775 <             vpair = vpair + swi * vterm
677 <             epot = epot + vterm
774 >             prei3 = sw*pref*ri3
775 >             ri5damp = 3.0_dp*f1 + f3
776              
777 <             !! this has a + sign in the () because the rij vector is
778 <             !! r_j - r_i and the charge-dipole potential takes the origin
779 <             !! as the point dipole, which is atom j in this case.
780 <            
781 <             dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
782 <             dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
783 <             dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
686 <            
687 <             duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale
688 <             duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale
689 <             duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale
777 >             dudx = dudx - prei3 * ( uz_j(1)*f1 - ct_j*xhat*sc2*ri5damp )
778 >             dudy = dudy - prei3 * ( uz_j(2)*f1 - ct_j*yhat*sc2*ri5damp )
779 >             dudz = dudz - prei3 * ( uz_j(3)*f1 - ct_j*zhat*sc2*ri5damp )
780 >                          
781 >             duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
782 >             duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
783 >             duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
784  
785            endif
786         endif
787  
788         if (j_is_Quadrupole) then
789 +          if (screeningMethod .eq. DAMPED) then
790 +             ! assemble the damping variables
791 +             call lookupUniformSpline1d(f0spline, rij, f0, df0)
792 +             f1 = -rij * df0 + f0
793 +             f2 = -2.0_dp*alpha2*df0
794 +             f3 = f2*r2*rij
795 +             f4 = 0.4_dp*alpha2*f3*r2
796 +          endif
797 +          ri5damp = f1 + f3*one_third
798 +          ri7damp = ri5damp + f4
799 +
800            ri2 = riji * riji
801            ri3 = ri2 * riji
697 –          ri4 = ri2 * ri2
802            cx2 = cx_j * cx_j
803            cy2 = cy_j * cy_j
804            cz2 = cz_j * cz_j
805  
806 +          pref =  pre14 * q_i * one_third
807  
808 <          pref =  sw * pre14 * q_i / 3.0_dp
808 >          pot_term = ri3*( qxx_j*(3.0_dp*cx2*ri5damp - f1) + &
809 >               qyy_j*(3.0_dp*cy2*ri5damp - f1) + &
810 >               qzz_j*(3.0_dp*cz2*ri5damp - f1) )
811 >          vterm = pref * pot_term
812 >          vpair = vpair + vterm
813 >          epot = epot + sw*vterm
814  
815 <          if (corrMethod .eq. 1) then
816 <             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
817 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
818 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
819 <             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
820 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
821 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
822 <             vpair = vpair + swi*( vterm1 - vterm2 )
823 <             epot = epot + ( vterm1 - vterm2 )
824 <            
825 <             dudx = dudx - (5.0_dp * &
826 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( &
827 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
828 <                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
829 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
830 <                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
831 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
832 <                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
833 <             dudy = dudy - (5.0_dp * &
834 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( &
835 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
836 <                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
727 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
728 <                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
729 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
730 <                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
731 <             dudz = dudz - (5.0_dp * &
732 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( &
733 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
734 <                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
735 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
736 <                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
737 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
738 <                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
739 <            
740 <             dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - &
741 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
742 <             dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - &
743 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
744 <             dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - &
745 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
746 <            
747 <             duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - &
748 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
749 <             duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - &
750 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
751 <             duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - &
752 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
753 <            
754 <             duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - &
755 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
756 <             duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - &
757 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
758 <             duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - &
759 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
760 <        
761 <          else
762 <             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
763 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
764 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
765 <             vpair = vpair + swi * vterm
766 <             epot = epot + vterm
767 <            
768 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
769 <                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
770 <                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
771 <                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
772 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
773 <                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
774 <                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
775 <                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
776 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
777 <                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
778 <                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
779 <                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
780 <            
781 <             dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
782 <             dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
783 <             dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
784 <            
785 <             duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
786 <             duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
787 <             duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
788 <            
789 <             duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
790 <             duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
791 <             duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
815 >          ! precompute variables for convenience (and obfuscation unfortunatly)
816 >          prei3 = 3.0_dp*sw*pref*ri3
817 >          prei4 = prei3*riji
818 >          xhatdot2 = xhat*2.0_dp * ri5damp
819 >          yhatdot2 = yhat*2.0_dp * ri5damp
820 >          zhatdot2 = zhat*2.0_dp * ri5damp
821 >          xhatdot5 = xhat*5.0_dp * ri7damp
822 >          yhatdot5 = yhat*5.0_dp * ri7damp
823 >          zhatdot5 = zhat*5.0_dp * ri7damp
824 >
825 >          dudx = dudx - prei4 * ( &
826 >               qxx_j*(cx2*xhatdot5 - (2.0_dp*cx_j*ux_j(1) + xhat)*ri5damp) + &
827 >               qyy_j*(cy2*xhatdot5 - (2.0_dp*cy_j*uy_j(1) + xhat)*ri5damp) + &
828 >               qzz_j*(cz2*xhatdot5 - (2.0_dp*cz_j*uz_j(1) + xhat)*ri5damp) )
829 >          dudy = dudy - prei4 * ( &
830 >               qxx_j*(cx2*yhatdot5 - (2.0_dp*cx_j*ux_j(2) + yhat)*ri5damp) + &
831 >               qyy_j*(cy2*yhatdot5 - (2.0_dp*cy_j*uy_j(2) + yhat)*ri5damp) + &
832 >               qzz_j*(cz2*yhatdot5 - (2.0_dp*cz_j*uz_j(2) + yhat)*ri5damp) )
833 >          dudz = dudz - prei4 * ( &
834 >               qxx_j*(cx2*zhatdot5 - (2.0_dp*cx_j*ux_j(3) + zhat)*ri5damp) + &
835 >               qyy_j*(cy2*zhatdot5 - (2.0_dp*cy_j*uy_j(3) + zhat)*ri5damp) + &
836 >               qzz_j*(cz2*zhatdot5 - (2.0_dp*cz_j*uz_j(3) + zhat)*ri5damp) )
837            
838 <          endif
838 >          dudux_j(1) = dudux_j(1) + prei3*(qxx_j*cx_j*xhatdot2)
839 >          dudux_j(2) = dudux_j(2) + prei3*(qxx_j*cx_j*yhatdot2)
840 >          dudux_j(3) = dudux_j(3) + prei3*(qxx_j*cx_j*zhatdot2)
841 >          
842 >          duduy_j(1) = duduy_j(1) + prei3*(qyy_j*cy_j*xhatdot2)
843 >          duduy_j(2) = duduy_j(2) + prei3*(qyy_j*cy_j*yhatdot2)
844 >          duduy_j(3) = duduy_j(3) + prei3*(qyy_j*cy_j*zhatdot2)
845 >          
846 >          duduz_j(1) = duduz_j(1) + prei3*(qzz_j*cz_j*xhatdot2)
847 >          duduz_j(2) = duduz_j(2) + prei3*(qzz_j*cz_j*yhatdot2)
848 >          duduz_j(3) = duduz_j(3) + prei3*(qzz_j*cz_j*zhatdot2)
849 >
850 >          
851         endif
852      endif
853 <
853 >    
854      if (i_is_Dipole) then
855  
856         if (j_is_Charge) then
857 +          if (screeningMethod .eq. DAMPED) then
858 +             ! assemble the damping variables
859 +             call lookupUniformSpline1d(f0spline, rij, f0, df0)
860 +             f1 = -rij * df0 + f0
861 +             f3 = -2.0_dp*alpha2*df0*r2*rij
862 +          endif
863 +          
864 +          pref = pre12 * q_j * mu_i
865 +          
866 +          if (summationMethod .eq. REACTION_FIELD) then
867  
801 –          pref = sw * pre12 * q_j * mu_i
802 –
803 –          if (corrMethod .eq. 1) then
868               ri2 = riji * riji
869               ri3 = ri2 * riji
870  
871 <             vterm = pref * ct_i * (ri2 - rcuti2)
872 <             vpair = vpair + swi * vterm
873 <             epot = epot + vterm
871 >             vterm = pref * ct_i * ( ri2 - preRF2*rij )
872 >             vpair = vpair + vterm
873 >             epot = epot + sw*vterm
874              
875 <             !! this has a + sign in the () because the rij vector is
876 <             !! r_j - r_i and the charge-dipole potential takes the origin
877 <             !! as the point dipole, which is atom j in this case.
875 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0_dp*ct_i*xhat) - &
876 >                  preRF2*uz_i(1) )
877 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0_dp*ct_i*yhat) - &
878 >                  preRF2*uz_i(2) )
879 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - &
880 >                  preRF2*uz_i(3) )
881              
882 <             dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
883 <                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
884 <             dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
818 <                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
819 <             dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
820 <                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
821 <            
822 <             duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 )
823 <             duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 )
824 <             duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 )
882 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
883 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
884 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
885  
886            else
887               if (i_is_SplitDipole) then
# Line 836 | Line 896 | contains
896               ri2 = ri * ri
897               ri3 = ri2 * ri
898               sc2 = scale * scale
899 <            
900 <             vterm = pref * ct_i * ri2 * scale
901 <             vpair = vpair + swi * vterm
902 <             epot = epot + vterm
899 >
900 >             pot_term = ri2 * f1 * scale
901 >             vterm = pref * ct_i * pot_term
902 >             vpair = vpair + vterm
903 >             epot = epot + sw*vterm
904              
905 <             dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
906 <             dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
846 <             dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
905 >             prei3 = sw*pref*ri3
906 >             ri5damp = 3.0_dp*f1 + f3
907              
908 <             duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale
909 <             duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale
910 <             duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale
908 >             dudx = dudx + prei3 * ( uz_i(1)*f1 - ct_i*xhat*sc2*ri5damp )
909 >             dudy = dudy + prei3 * ( uz_i(2)*f1 - ct_i*yhat*sc2*ri5damp )
910 >             dudz = dudz + prei3 * ( uz_i(3)*f1 - ct_i*zhat*sc2*ri5damp )
911 >
912 >             duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
913 >             duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
914 >             duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
915 >            
916            endif
917         endif
918 <
918 >      
919         if (j_is_Dipole) then
920 + !!$          if (screeningMethod .eq. DAMPED) then
921 + !!$             ! assemble the damping variables
922 + !!$             call lookupUniformSpline1d(f0spline, rij, f0, df0)
923 + !!$             f1 = -rij * df0 + f0
924 + !!$             f2 = -2.0_dp*alpha2*df0
925 + !!$             f3 = f2*r2*rij
926 + !!$             f4 = 0.4_dp*alpha2*f3*r2
927 + !!$          endif
928  
929 <          pref = sw * pre22 * mu_i * mu_j
929 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
930 >          
931 >          ri2 = riji * riji
932 >          ri3 = ri2 * riji
933 >          ri4 = ri2 * ri2
934 >          
935 >          pref = pre22 * mu_i * mu_j
936  
937 <          if (corrMethod .eq. 1) then
938 <             ri2 = riji * riji
939 <             ri3 = ri2 * riji
940 <             ri4 = ri2 * ri2
941 <
863 <             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
864 <             vpair = vpair + swi * vterm
865 <             epot = epot + vterm
937 >          if (summationMethod .eq. REACTION_FIELD) then
938 >             vterm = pref*( ri3*(ct_ij - 3.0_dp * ct_i * ct_j) - &
939 >                  preRF2*ct_ij )
940 >             vpair = vpair + vterm
941 >             epot = epot + sw*vterm
942              
943 <             a1 = 5.0d0 * ct_i * ct_j - ct_ij
943 >             a1 = 5.0_dp * ct_i * ct_j - ct_ij
944              
945 <             dudx = dudx + pref*3.0d0*ri4 &
946 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - &
947 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
948 <             dudy = dudy + pref*3.0d0*ri4 &
949 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - &
950 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
875 <             dudz = dudz + pref*3.0d0*ri4 &
876 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - &
877 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
945 >             dudx = dudx + sw*pref*3.0_dp*ri4 &
946 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
947 >             dudy = dudy + sw*pref*3.0_dp*ri4 &
948 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
949 >             dudz = dudz + sw*pref*3.0_dp*ri4 &
950 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
951              
952 <             duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) &
953 <                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
954 <             duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) &
955 <                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
956 <             duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) &
957 <                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
958 <             duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) &
959 <                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
960 <             duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) &
961 <                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
962 <             duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) &
963 <                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
952 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
953 >                  - preRF2*uz_j(1))
954 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
955 >                  - preRF2*uz_j(2))
956 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
957 >                  - preRF2*uz_j(3))
958 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
959 >                  - preRF2*uz_i(1))
960 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
961 >                  - preRF2*uz_i(2))
962 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
963 >                  - preRF2*uz_i(3))
964 >
965            else
892 –            
966               if (i_is_SplitDipole) then
967                  if (j_is_SplitDipole) then
968                     BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
# Line 909 | Line 982 | contains
982                  endif
983               endif
984              
912 –             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
913 –            
914 –             ri2 = ri * ri
915 –             ri3 = ri2 * ri
916 –             ri4 = ri2 * ri2
985               sc2 = scale * scale
986 +
987 +             pot_term = (ct_ij - 3.0_dp * ct_i * ct_j * sc2)
988 + !!$             vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j * sc2)*f2 )
989 +             vterm = pref * ri3 * pot_term
990 +             vpair = vpair + vterm
991 +             epot = epot + sw*vterm
992              
993 <             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
994 <             vpair = vpair + swi * vterm
995 <             epot = epot + vterm
993 >             ! precompute variables for convenience (and obfuscation
994 >             ! unfortunatly)
995 > !!$             ri5damp = f1 + f3*one_third
996 > !!$             ri7damp = 5.0_dp*(ri5damp + f4)
997 >             prei3 = sw*pref*ri3
998 >             prei4 = 3.0_dp*sw*pref*ri4*scale
999 > !!$             cti3 = 3.0_dp*ct_i*sc2*ri5damp
1000 > !!$             ctj3 = 3.0_dp*ct_j*sc2*ri5damp
1001 >             cti3 = 3.0_dp*ct_i*sc2
1002 >             ctj3 = 3.0_dp*ct_j*sc2
1003 >             ctidotj = ct_i * ct_j * sc2
1004 >
1005 >             dudx = dudx + prei4 * ( 5.0_dp*ctidotj*xhat - &
1006 >                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat) )
1007 >             dudy = dudy + prei4 * ( 5.0_dp*ctidotj*yhat - &
1008 >                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat) )
1009 >             dudz = dudz + prei4 * ( 5.0_dp*ctidotj*zhat - &
1010 >                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat) )
1011 >
1012 >             duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1) - ctj3*xhat )
1013 >             duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2) - ctj3*yhat )
1014 >             duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3) - ctj3*zhat )
1015              
1016 <             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1017 <            
1018 <             dudx = dudx + pref*3.0d0*ri4*scale &
1019 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1020 <             dudy = dudy + pref*3.0d0*ri4*scale &
1021 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1022 <             dudz = dudz + pref*3.0d0*ri4*scale &
1023 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1024 <            
1025 <             duduz_i(1) = duduz_i(1) + pref*ri3 &
1026 <                  *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1027 <             duduz_i(2) = duduz_i(2) + pref*ri3 &
1028 <                  *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1029 <             duduz_i(3) = duduz_i(3) + pref*ri3 &
1030 <                  *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1031 <            
1032 <             duduz_j(1) = duduz_j(1) + pref*ri3 &
1033 <                  *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1034 <             duduz_j(2) = duduz_j(2) + pref*ri3 &
942 <                  *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
943 <             duduz_j(3) = duduz_j(3) + pref*ri3 &
944 <                  *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1016 >             duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1) - cti3*xhat )
1017 >             duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2) - cti3*yhat )
1018 >             duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3) - cti3*zhat )
1019 >
1020 > !!$             dudx = dudx + prei4 * ( ctidotj*xhat*ri7damp - &
1021 > !!$                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*ri5damp )
1022 > !!$             dudy = dudy + prei4 * ( ctidotj*yhat*ri7damp - &
1023 > !!$                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*ri5damp )
1024 > !!$             dudz = dudz + prei4 * ( ctidotj*zhat*ri7damp - &
1025 > !!$                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*ri5damp )
1026 > !!$
1027 > !!$             duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1)*f1 - ctj3*xhat )
1028 > !!$             duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2)*f1 - ctj3*yhat )
1029 > !!$             duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3)*f1 - ctj3*zhat )
1030 > !!$            
1031 > !!$             duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1)*f1 - cti3*xhat )
1032 > !!$             duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2)*f1 - cti3*yhat )
1033 > !!$             duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3)*f1 - cti3*zhat )
1034 >
1035            endif
1036         endif
1037      endif
1038  
1039      if (i_is_Quadrupole) then
1040         if (j_is_Charge) then
1041 +          if (screeningMethod .eq. DAMPED) then
1042 +             ! assemble the damping variables
1043 +             call lookupUniformSpline1d(f0spline, rij, f0, df0)
1044 +             f1 = -rij * df0 + f0
1045 +             f2 = -2.0_dp*alpha2*df0
1046 +             f3 = f2*r2*rij
1047 +             f4 = 0.4_dp*alpha2*f3*r2
1048 +          endif
1049 +          ri5damp = f1 + f3*one_third
1050 +          ri7damp = ri5damp + f4
1051  
1052            ri2 = riji * riji
1053            ri3 = ri2 * riji
# Line 956 | Line 1056 | contains
1056            cy2 = cy_i * cy_i
1057            cz2 = cz_i * cz_i
1058  
1059 <          pref = sw * pre14 * q_j / 3.0_dp
1059 >          pref = pre14 * q_j * one_third
1060  
1061 <          if (corrMethod .eq. 1) then
1062 <             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1063 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
964 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
965 <             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
966 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
967 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
968 <             vpair = vpair + swi * ( vterm1 - vterm2 )
969 <             epot = epot + ( vterm1 - vterm2 )
970 <            
971 <             dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + &
972 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
973 <                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
974 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
975 <                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
976 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
977 <                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
978 <             dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + &
979 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
980 <                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
981 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
982 <                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
983 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
984 <                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
985 <             dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + &
986 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
987 <                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
988 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
989 <                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
990 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
991 <                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
992 <            
993 <             dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - &
994 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
995 <             dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - &
996 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
997 <             dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - &
998 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
999 <            
1000 <             duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - &
1001 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1002 <             duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - &
1003 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1004 <             duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - &
1005 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1006 <            
1007 <             duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - &
1008 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1009 <             duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - &
1010 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1011 <             duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - &
1012 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1061 >          pot_term = ri3 * ( qxx_i * (3.0_dp*cx2*ri5damp - f1) + &
1062 >                             qyy_i * (3.0_dp*cy2*ri5damp - f1) + &
1063 >                             qzz_i * (3.0_dp*cz2*ri5damp - f1) )
1064  
1065 <          else
1066 <             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1067 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1068 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1069 <             vpair = vpair + swi * vterm
1070 <             epot = epot + vterm
1071 <            
1072 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
1073 <                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1074 <                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1075 <                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1076 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
1077 <                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1078 <                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1079 <                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1080 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
1081 <                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1082 <                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1083 <                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1084 <            
1085 <             dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat)
1086 <             dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat)
1087 <             dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat)
1088 <            
1089 <             duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat)
1090 <             duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat)
1091 <             duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat)
1092 <            
1093 <             duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat)
1094 <             duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat)
1095 <             duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat)
1096 <          endif
1065 >          vterm = pref * pot_term
1066 >          vpair = vpair + vterm
1067 >          epot = epot + sw*vterm
1068 >
1069 >          ! precompute variables for convenience (and obfuscation unfortunatly)
1070 >          prei3 = 3.0_dp*sw*pref*ri3
1071 >          prei4 = prei3*riji
1072 >          xhatdot2 = xhat*2.0_dp * ri5damp
1073 >          yhatdot2 = yhat*2.0_dp * ri5damp
1074 >          zhatdot2 = zhat*2.0_dp * ri5damp
1075 >          xhatdot5 = xhat*5.0_dp * ri7damp
1076 >          yhatdot5 = yhat*5.0_dp * ri7damp
1077 >          zhatdot5 = zhat*5.0_dp * ri7damp
1078 >
1079 >          dudx = dudx - prei4 * ( &
1080 >               qxx_i*(cx2*xhatdot5 - (2.0_dp*cx_i*ux_i(1) + xhat)*ri5damp) + &
1081 >               qyy_i*(cy2*xhatdot5 - (2.0_dp*cy_i*uy_i(1) + xhat)*ri5damp) + &
1082 >               qzz_i*(cz2*xhatdot5 - (2.0_dp*cz_i*uz_i(1) + xhat)*ri5damp) )
1083 >          dudy = dudy - prei4 * ( &
1084 >               qxx_i*(cx2*yhatdot5 - (2.0_dp*cx_i*ux_i(2) + yhat)*ri5damp) + &
1085 >               qyy_i*(cy2*yhatdot5 - (2.0_dp*cy_i*uy_i(2) + yhat)*ri5damp) + &
1086 >               qzz_i*(cz2*yhatdot5 - (2.0_dp*cz_i*uz_i(2) + yhat)*ri5damp) )
1087 >          dudz = dudz - prei4 * ( &
1088 >               qxx_i*(cx2*zhatdot5 - (2.0_dp*cx_i*ux_i(3) + zhat)*ri5damp) + &
1089 >               qyy_i*(cy2*zhatdot5 - (2.0_dp*cy_i*uy_i(3) + zhat)*ri5damp) + &
1090 >               qzz_i*(cz2*zhatdot5 - (2.0_dp*cz_i*uz_i(3) + zhat)*ri5damp) )
1091 >          
1092 >          dudux_i(1) = dudux_i(1) + prei3*(qxx_i*cx_i*xhatdot2)
1093 >          dudux_i(2) = dudux_i(2) + prei3*(qxx_i*cx_i*yhatdot2)
1094 >          dudux_i(3) = dudux_i(3) + prei3*(qxx_i*cx_i*zhatdot2)
1095 >          
1096 >          duduy_i(1) = duduy_i(1) + prei3*(qyy_i*cy_i*xhatdot2)
1097 >          duduy_i(2) = duduy_i(2) + prei3*(qyy_i*cy_i*yhatdot2)
1098 >          duduy_i(3) = duduy_i(3) + prei3*(qyy_i*cy_i*zhatdot2)
1099 >          
1100 >          duduz_i(1) = duduz_i(1) + prei3*(qzz_i*cz_i*xhatdot2)
1101 >          duduz_i(2) = duduz_i(2) + prei3*(qzz_i*cz_i*yhatdot2)
1102 >          duduz_i(3) = duduz_i(3) + prei3*(qzz_i*cz_i*zhatdot2)
1103         endif
1104      endif
1105  
1106  
1107      if (do_pot) then
1108   #ifdef IS_MPI
1109 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1110 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1109 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot
1110 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot
1111   #else
1112         pot = pot + epot
1113   #endif
# Line 1155 | Line 1212 | contains
1212      return
1213    end subroutine doElectrostaticPair
1214  
1215 <  !! calculates the switching functions and their derivatives for a given
1159 <  subroutine calc_switch(r, mu, scale, dscale)
1215 >  subroutine destroyElectrostaticTypes()
1216  
1217 <    real (kind=dp), intent(in) :: r, mu
1162 <    real (kind=dp), intent(inout) :: scale, dscale
1163 <    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1217 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1218  
1219 <    ! distances must be in angstroms
1220 <    rl = 2.75d0
1221 <    ru = 3.75d0
1222 <    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1223 <    minRatio = mulow / (mu*mu)
1224 <    scaleVal = 1.0d0 - minRatio
1219 >  end subroutine destroyElectrostaticTypes
1220 >
1221 >  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1222 >    logical, intent(in) :: do_pot
1223 >    integer, intent(in) :: atom1
1224 >    integer :: atid1
1225 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1226 >    real(kind=dp), dimension(3,nLocal) :: t
1227 >    real(kind=dp) :: mu1, c1
1228 >    real(kind=dp) :: preVal, epot, mypot
1229 >    real(kind=dp) :: eix, eiy, eiz
1230 >
1231 >    ! this is a local only array, so we use the local atom type id's:
1232 >    atid1 = atid(atom1)
1233 >
1234 >    if (.not.summationMethodChecked) then
1235 >       call checkSummationMethod()
1236 >    endif
1237      
1238 <    if (r.lt.rl) then
1239 <       scale = minRatio
1240 <       dscale = 0.0d0
1241 <    elseif (r.gt.ru) then
1242 <       scale = 1.0d0
1243 <       dscale = 0.0d0
1244 <    else
1245 <       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1246 <                        / ((ru - rl)**3)
1247 <       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1238 >    if (summationMethod .eq. REACTION_FIELD) then
1239 >       if (ElectrostaticMap(atid1)%is_Dipole) then
1240 >          mu1 = getDipoleMoment(atid1)
1241 >          
1242 >          preVal = pre22 * preRF2 * mu1*mu1
1243 >          mypot = mypot - 0.5_dp*preVal
1244 >          
1245 >          ! The self-correction term adds into the reaction field vector
1246 >          
1247 >          eix = preVal * eFrame(3,atom1)
1248 >          eiy = preVal * eFrame(6,atom1)
1249 >          eiz = preVal * eFrame(9,atom1)
1250 >          
1251 >          ! once again, this is self-self, so only the local arrays are needed
1252 >          ! even for MPI jobs:
1253 >          
1254 >          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1255 >               eFrame(9,atom1)*eiy
1256 >          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1257 >               eFrame(3,atom1)*eiz
1258 >          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1259 >               eFrame(6,atom1)*eix
1260 >          
1261 >       endif
1262 >
1263 >    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1264 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1265 >       if (ElectrostaticMap(atid1)%is_Charge) then
1266 >          c1 = getCharge(atid1)
1267 >          
1268 >          if (screeningMethod .eq. DAMPED) then
1269 >             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1270 >                  dampingAlpha*invRootPi) * c1 * c1    
1271 >            
1272 >          else            
1273 >             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1274 >            
1275 >          endif
1276 >       endif
1277      endif
1278 <        
1278 >    
1279      return
1280 <  end subroutine calc_switch
1280 >  end subroutine self_self
1281  
1282 <  subroutine destroyElectrostaticTypes()
1282 >  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1283 >       f, t, do_pot)
1284 >    logical, intent(in) :: do_pot
1285 >    integer, intent(in) :: atom1
1286 >    integer, intent(in) :: atom2
1287 >    logical :: i_is_Charge, j_is_Charge
1288 >    logical :: i_is_Dipole, j_is_Dipole
1289 >    integer :: atid1
1290 >    integer :: atid2
1291 >    real(kind=dp), intent(in) :: rij
1292 >    real(kind=dp), intent(in) :: sw
1293 >    real(kind=dp), intent(in), dimension(3) :: d
1294 >    real(kind=dp), intent(inout) :: vpair
1295 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1296 >    real(kind=dp), dimension(3,nLocal) :: f
1297 >    real(kind=dp), dimension(3,nLocal) :: t
1298 >    real (kind = dp), dimension(3) :: duduz_i
1299 >    real (kind = dp), dimension(3) :: duduz_j
1300 >    real (kind = dp), dimension(3) :: uz_i
1301 >    real (kind = dp), dimension(3) :: uz_j
1302 >    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1303 >    real(kind=dp) :: xhat, yhat, zhat
1304 >    real(kind=dp) :: ct_i, ct_j
1305 >    real(kind=dp) :: ri2, ri3, riji, vterm
1306 >    real(kind=dp) :: pref, preVal, rfVal, myPot
1307 >    real(kind=dp) :: dudx, dudy, dudz, dudr
1308  
1309 <    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1309 >    if (.not.summationMethodChecked) then
1310 >       call checkSummationMethod()
1311 >    endif
1312  
1313 <  end subroutine destroyElectrostaticTypes
1313 >    dudx = zero
1314 >    dudy = zero
1315 >    dudz = zero
1316  
1317 +    riji = 1.0_dp/rij
1318 +
1319 +    xhat = d(1) * riji
1320 +    yhat = d(2) * riji
1321 +    zhat = d(3) * riji
1322 +
1323 +    ! this is a local only array, so we use the local atom type id's:
1324 +    atid1 = atid(atom1)
1325 +    atid2 = atid(atom2)
1326 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1327 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1328 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1329 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1330 +
1331 +    if (i_is_Charge.and.j_is_Charge) then
1332 +       q_i = ElectrostaticMap(atid1)%charge
1333 +       q_j = ElectrostaticMap(atid2)%charge
1334 +      
1335 +       preVal = pre11 * q_i * q_j
1336 +       rfVal = preRF*rij*rij
1337 +       vterm = preVal * rfVal
1338 +      
1339 +       myPot = myPot + sw*vterm
1340 +      
1341 +       dudr  = sw*preVal * 2.0_dp*rfVal*riji
1342 +      
1343 +       dudx = dudx + dudr * xhat
1344 +       dudy = dudy + dudr * yhat
1345 +       dudz = dudz + dudr * zhat
1346 +      
1347 +    elseif (i_is_Charge.and.j_is_Dipole) then
1348 +       q_i = ElectrostaticMap(atid1)%charge
1349 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1350 +       uz_j(1) = eFrame(3,atom2)
1351 +       uz_j(2) = eFrame(6,atom2)
1352 +       uz_j(3) = eFrame(9,atom2)
1353 +       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1354 +      
1355 +       ri2 = riji * riji
1356 +       ri3 = ri2 * riji
1357 +      
1358 +       pref = pre12 * q_i * mu_j
1359 +       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1360 +       myPot = myPot + sw*vterm
1361 +      
1362 +       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
1363 +            - preRF2*uz_j(1) )
1364 +       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
1365 +            - preRF2*uz_j(2) )
1366 +       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
1367 +            - preRF2*uz_j(3) )
1368 +      
1369 +       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1370 +       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1371 +       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1372 +      
1373 +    elseif (i_is_Dipole.and.j_is_Charge) then
1374 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1375 +       q_j = ElectrostaticMap(atid2)%charge
1376 +       uz_i(1) = eFrame(3,atom1)
1377 +       uz_i(2) = eFrame(6,atom1)
1378 +       uz_i(3) = eFrame(9,atom1)
1379 +       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1380 +      
1381 +       ri2 = riji * riji
1382 +       ri3 = ri2 * riji
1383 +      
1384 +       pref = pre12 * q_j * mu_i
1385 +       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1386 +       myPot = myPot + sw*vterm
1387 +      
1388 +       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
1389 +            - preRF2*uz_i(1) )
1390 +       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
1391 +            - preRF2*uz_i(2) )
1392 +       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
1393 +            - preRF2*uz_i(3) )
1394 +      
1395 +       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1396 +       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1397 +       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1398 +      
1399 +    endif
1400 +      
1401 +
1402 +    ! accumulate the forces and torques resulting from the self term
1403 +    f(1,atom1) = f(1,atom1) + dudx
1404 +    f(2,atom1) = f(2,atom1) + dudy
1405 +    f(3,atom1) = f(3,atom1) + dudz
1406 +    
1407 +    f(1,atom2) = f(1,atom2) - dudx
1408 +    f(2,atom2) = f(2,atom2) - dudy
1409 +    f(3,atom2) = f(3,atom2) - dudz
1410 +    
1411 +    if (i_is_Dipole) then
1412 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1413 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1414 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1415 +    elseif (j_is_Dipole) then
1416 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1417 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1418 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1419 +    endif
1420 +
1421 +    return
1422 +  end subroutine rf_self_excludes
1423 +
1424   end module electrostatic_module

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