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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2409 by chrisfen, Wed Nov 2 20:36:25 2005 UTC vs.
Revision 2820 by chrisfen, Wed Jun 7 22:49:26 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 58 | Line 59 | module electrostatic_module
59   #define __FORTRAN90
60   #include "UseTheForce/DarkSide/fInteractionMap.h"
61   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
62 < #include "UseTheForce/DarkSide/fScreeningMethod.h"
62 > #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
63  
64  
65    !! these prefactors convert the multipole interactions into kcal / mol
# Line 75 | 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.
# Line 83 | Line 90 | module electrostatic_module
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 = 1.0_DP
96    logical, save :: haveDielectric = .false.
89 –  real(kind=DP), save :: constERFC = 0.0_DP
97    real(kind=DP), save :: constEXP = 0.0_DP
98    real(kind=dp), save :: rcuti = 0.0_DP
99    real(kind=dp), save :: rcuti2 = 0.0_DP
# Line 99 | Line 106 | module electrostatic_module
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 <
110 < #ifdef __IFC
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 > #if defined(__IFC) || defined(__PGI)
125   ! error function for ifc version > 7.
126 <  double precision, external :: derfc
126 >  real(kind=dp), external :: erfc
127   #endif
128    
129    public :: setElectrostaticSummationMethod
# Line 110 | Line 131 | module electrostatic_module
131    public :: setElectrostaticCutoffRadius
132    public :: setDampingAlpha
133    public :: setReactionFieldDielectric
134 +  public :: buildElectroSpline
135    public :: newElectrostaticType
136    public :: setCharge
137    public :: setDipoleMoment
# Line 122 | Line 144 | module electrostatic_module
144    public :: self_self
145    public :: rf_self_excludes
146  
147 +
148    type :: Electrostatic
149       integer :: c_ident
150       logical :: is_Charge = .false.
# Line 137 | Line 160 | contains
160  
161    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
162  
163 +  logical, save :: hasElectrostaticMap
164 +
165   contains
166  
167    subroutine setElectrostaticSummationMethod(the_ESM)
# Line 159 | Line 184 | contains
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.
# Line 167 | Line 193 | contains
193    subroutine setDampingAlpha(thisAlpha)
194      real(kind=dp), intent(in) :: thisAlpha
195      dampingAlpha = thisAlpha
196 +    alpha2 = dampingAlpha*dampingAlpha
197      haveDampingAlpha = .true.
198    end subroutine setDampingAlpha
199    
# Line 176 | 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 203 | Line 250 | contains
250            return
251         end if
252  
253 <       if (.not. allocated(ElectrostaticMap)) then
207 <          allocate(ElectrostaticMap(nAtypes))
208 <       endif
253 >       allocate(ElectrostaticMap(nAtypes))
254  
255      end if
256  
# Line 223 | 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 234 | 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 264 | 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 294 | 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 324 | 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 355 | 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 373 | 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 392 | Line 439 | contains
439         call handleError("checkSummationMethod", "no Default Cutoff set!")
440      endif
441  
442 <    rcuti = 1.0d0 / defaultCutoff
442 >    rcuti = 1.0_dp / defaultCutoff
443      rcuti2 = rcuti*rcuti
444      rcuti3 = rcuti2*rcuti
445      rcuti4 = rcuti2*rcuti2
# Line 406 | Line 453 | contains
453            call handleError("checkSummationMethod", "no Default Cutoff set!")
454         endif
455  
456 <       constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
457 <       constERFC = derfc(dampingAlpha*defaultCutoff)
458 <       invRootPi = 0.56418958354775628695d0
459 <       alphaPi = 2*dampingAlpha*invRootPi
460 <      
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 (haveDielectric) then
467            defaultCutoff2 = defaultCutoff*defaultCutoff
468 <          preRF = (dielectric-1.0d0) / &
469 <               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
470 <          preRF2 = 2.0d0*preRF
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  
431 – !!$
432 – !!$  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
433 – !!$       vpair, fpair, pot, eFrame, f, t, do_pot)
434 –  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
435 –       vpair, fpair, pot, eFrame, f, t, do_pot, fstrs)
484  
485 +  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
486 +       vpair, fpair, pot, eFrame, f, t, do_pot)
487 +
488      logical, intent(in) :: do_pot
489  
490      integer, intent(in) :: atom1, atom2
491      integer :: localError
492  
493 <    real(kind=dp), intent(in) :: rij, r2, sw
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    
446 –    real(kind=dp), intent(inout), dimension(3) :: fstrs
497  
498      real( kind = dp ) :: pot
499      real( kind = dp ), dimension(9,nLocal) :: eFrame
# Line 466 | 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
525 <    real (kind=dp) :: varERFC, varEXP
526 <    real (kind=dp) :: limScale
525 >    real (kind=dp) :: varEXP
526 >    real (kind=dp) :: pot_term
527      real (kind=dp) :: preVal, rfVal
528 <
529 <    if (.not.allocated(ElectrostaticMap)) then
530 <       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
531 <       return
482 <    end if
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  
533      if (.not.summationMethodChecked) then
534         call checkSummationMethod()
# Line 493 | Line 542 | contains
542      me2 = atid(atom2)
543   #endif
544  
496 – !!$    if (rij .ge. defaultCutoff) then
497 – !!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
498 – !!$    endif
499 –
545      !! some variables we'll need independent of electrostatic type:
546  
547 <    riji = 1.0d0 / rij
547 >    riji = 1.0_dp / rij
548    
549      xhat = d(1) * riji
550      yhat = d(2) * riji
# Line 538 | 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 569 | 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 591 | 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 621 | 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 <    epot = 0.0_dp
679 <    dudx = 0.0_dp
680 <    dudy = 0.0_dp
681 <    dudz = 0.0_dp
678 >    epot = zero
679 >    dudx = zero
680 >    dudy = zero
681 >    dudz = zero  
682  
631 –    dudux_i = 0.0_dp
632 –    duduy_i = 0.0_dp
633 –    duduz_i = 0.0_dp
634 –
635 –    dudux_j = 0.0_dp
636 –    duduy_j = 0.0_dp
637 –    duduz_j = 0.0_dp
638 –
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 (summationMethod .eq. SHIFTED_POTENTIAL) then
692 >          preVal = pre11 * q_i * q_j
693  
694 <             vterm = pre11 * q_i * q_j * (riji - rcuti)
695 <             vpair = vpair + vterm
647 <             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)
698 <            
651 <             dudx = dudx + dudr * xhat
652 <             dudy = dudy + dudr * yhat
653 <             dudz = dudz + dudr * zhat
654 <
655 < !!$          elseif (summationMethod .eq. DAMPED_WOLF) then
656 < !!$             varERFC = derfc(dampingAlpha*rij)
657 < !!$             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
658 < !!$             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
659 < !!$             vpair = vpair + vterm
660 < !!$             epot = epot + sw*vterm
661 < !!$            
662 < !!$!             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
663 < !!$!                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
664 < !!$!                  + alphaPi*constEXP*rcuti)) )
665 < !!$             dudr  = -sw*pre11*q_i*q_j * (varERFC*riji*riji &
666 < !!$                  + alphaPi*varEXP*riji)
667 < !!$            
668 < !!$             dudx = dudx + dudr * xhat
669 < !!$             dudy = dudy + dudr * yhat
670 < !!$             dudz = dudz + dudr * zhat
671 <
697 >             dudr  = -sw * preVal * riji * riji * f1
698 >  
699            elseif (summationMethod .eq. SHIFTED_FORCE) then
700 <             vterm = pre11 * q_i * q_j * (riji + rij*rcuti2 - 2.0d0*rcuti)
701 <             vpair = vpair + vterm
675 <             epot = epot + sw*vterm
700 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
701 >                  f1c*rcuti2*(rij-defaultCutoff) )
702              
703 <             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
704 <                          
679 <             dudx = dudx + dudr * xhat
680 <             dudy = dudy + dudr * yhat
681 <             dudz = dudz + dudr * zhat
682 <
683 < !!$          elseif (summationMethod .eq. DAMPED_SHIFTED_FORCE) then
684 < !!$             varERFC = derfc(dampingAlpha*rij)
685 < !!$             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
686 < !!$             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
687 < !!$             vpair = vpair + vterm
688 < !!$             epot = epot + sw*vterm
689 < !!$            
690 < !!$!             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
691 < !!$!                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
692 < !!$!                  + alphaPi*constEXP*rcuti)) )
693 < !!$             dudr  = -sw*pre11*q_i*q_j * (varERFC*riji*riji &
694 < !!$                  + alphaPi*varEXP*riji)
695 < !!$            
696 < !!$             dudx = dudx + dudr * xhat
697 < !!$             dudy = dudy + dudr * yhat
698 < !!$             dudz = dudz + dudr * zhat
699 <
703 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
704 >  
705            elseif (summationMethod .eq. REACTION_FIELD) then
701 –             preVal = pre11 * q_i * q_j
706               rfVal = preRF*rij*rij
707               vterm = preVal * ( riji + rfVal )
708              
709 <             vpair = vpair + vterm
710 <             epot = epot + sw*vterm
709 >             dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
710 >  
711 >          else
712 >             vterm = preVal * riji*f0
713              
714 <             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
715 <            
716 <             dudx = dudx + dudr * xhat
711 <             dudy = dudy + dudr * yhat
712 <             dudz = dudz + dudr * zhat
714 >             dudr  = - sw * preVal * riji*riji*f1
715 >  
716 >          endif
717  
718 <          else
719 <             vterm = pre11 * q_i * q_j * riji
716 <             vpair = vpair + vterm
717 <             epot = epot + sw*vterm
718 <            
719 <             dudr  = - sw * vterm * riji
720 <            
721 <             dudx = dudx + dudr * xhat
722 <             dudy = dudy + dudr * yhat
723 <             dudz = dudz + dudr * zhat
718 >          vpair = vpair + vterm
719 >          epot = epot + sw*vterm
720  
721 <          endif
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 = pre12 * q_i * mu_j
736  
733 – !!$          if (summationMethod .eq. UNDAMPED_WOLF) then
734 – !!$             ri2 = riji * riji
735 – !!$             ri3 = ri2 * riji
736 – !!$
737 – !!$             pref = pre12 * q_i * mu_j
738 – !!$             vterm = - pref * ct_j * (ri2 - rcuti2)
739 – !!$             vpair = vpair + vterm
740 – !!$             epot = epot + sw*vterm
741 – !!$            
742 – !!$             !! this has a + sign in the () because the rij vector is
743 – !!$             !! r_j - r_i and the charge-dipole potential takes the origin
744 – !!$             !! as the point dipole, which is atom j in this case.
745 – !!$            
746 – !!$             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
747 – !!$                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
748 – !!$             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
749 – !!$                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
750 – !!$             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
751 – !!$                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
752 – !!$            
753 – !!$             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
754 – !!$             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
755 – !!$             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
756 – !!$
757 – !!$          elseif (summationMethod .eq. REACTION_FIELD) then
758 –
737            if (summationMethod .eq. REACTION_FIELD) then
738               ri2 = riji * riji
739               ri3 = ri2 * riji
740      
763 –             pref = pre12 * q_i * mu_j
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
769 <             !! r_j - r_i and the charge-dipole potential takes the origin
770 <             !! as the point dipole, which is atom j in this case.
771 <            
772 <             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
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) - 3.0d0*ct_j*yhat) - &
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) - 3.0d0*ct_j*zhat) - &
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 )
# Line 793 | Line 766 | contains
766               ri3 = ri2 * ri
767               sc2 = scale * scale
768  
769 <             pref = pre12 * q_i * mu_j
770 <             vterm = - pref * ct_j * ri2 * scale
769 >             pot_term =  ri2 * scale * f1
770 >             vterm = -pref * ct_j * pot_term
771               vpair = vpair + vterm
772               epot = epot + sw*vterm
773              
774 <             !! this has a + sign in the () because the rij vector is
775 <             !! r_j - r_i and the charge-dipole potential takes the origin
803 <             !! as the point dipole, which is atom j in this case.
774 >             prei3 = sw*pref*ri3
775 >             ri5damp = 3.0_dp*f1 + f3
776              
777 <             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
778 <             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
779 <             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
780 <            
781 <             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
782 <             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
783 <             duduz_j(3) = duduz_j(3) - sw*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*one_third
799 +
800            ri2 = riji * riji
801            ri3 = ri2 * riji
819 –          ri4 = ri2 * ri2
802            cx2 = cx_j * cx_j
803            cy2 = cy_j * cy_j
804            cz2 = cz_j * cz_j
805  
806 < !!$          if (summationMethod .eq. UNDAMPED_WOLF) then
807 < !!$             pref =  pre14 * q_i / 3.0_dp
808 < !!$             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
809 < !!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
810 < !!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
811 < !!$             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
812 < !!$                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
813 < !!$                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
814 < !!$             vpair = vpair + ( vterm1 - vterm2 )
815 < !!$             epot = epot + sw*( vterm1 - vterm2 )
816 < !!$            
817 < !!$             dudx = dudx - (5.0_dp * &
818 < !!$                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
819 < !!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
820 < !!$                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
821 < !!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
822 < !!$                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
823 < !!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
824 < !!$                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
825 < !!$             dudy = dudy - (5.0_dp * &
826 < !!$                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
827 < !!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
828 < !!$                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
829 < !!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
830 < !!$                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
831 < !!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
832 < !!$                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
833 < !!$             dudz = dudz - (5.0_dp * &
834 < !!$                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
835 < !!$                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
836 < !!$                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
855 < !!$                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
856 < !!$                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
857 < !!$                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
858 < !!$                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
859 < !!$            
860 < !!$             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
861 < !!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
862 < !!$             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
863 < !!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
864 < !!$             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
865 < !!$                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
866 < !!$            
867 < !!$             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
868 < !!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
869 < !!$             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
870 < !!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
871 < !!$             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
872 < !!$                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
873 < !!$            
874 < !!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
875 < !!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
876 < !!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
877 < !!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
878 < !!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
879 < !!$                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
880 < !!$        
881 < !!$          else
882 <             pref =  pre14 * q_i / 3.0_dp
883 <             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
884 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
885 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
886 <             vpair = vpair + vterm
887 <             epot = epot + sw*vterm
888 <            
889 <             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
890 <                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
891 <                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
892 <                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
893 <             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
894 <                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
895 <                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
896 <                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
897 <             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
898 <                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
899 <                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
900 <                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
901 <            
902 <             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
903 <             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
904 <             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
905 <            
906 <             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
907 <             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
908 <             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
909 <            
910 <             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
911 <             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
912 <             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
806 >          pref =  pre14 * q_i * one_third
807 >
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 >          ! 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            
924 – !!$          if (summationMethod .eq. UNDAMPED_WOLF) then
925 – !!$             ri2 = riji * riji
926 – !!$             ri3 = ri2 * riji
927 – !!$
928 – !!$             pref = pre12 * q_j * mu_i
929 – !!$             vterm = pref * ct_i * (ri2 - rcuti2)
930 – !!$             vpair = vpair + vterm
931 – !!$             epot = epot + sw*vterm
932 – !!$            
933 – !!$             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
934 – !!$                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
935 – !!$             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
936 – !!$                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
937 – !!$             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
938 – !!$                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
939 – !!$            
940 – !!$             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
941 – !!$             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
942 – !!$             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
943 – !!$
944 – !!$          elseif (summationMethod .eq. REACTION_FIELD) then
866            if (summationMethod .eq. REACTION_FIELD) then
867 +
868               ri2 = riji * riji
869               ri3 = ri2 * riji
870  
949 –             pref = pre12 * q_j * mu_i
871               vterm = pref * ct_i * ( ri2 - preRF2*rij )
872               vpair = vpair + vterm
873               epot = epot + sw*vterm
874              
875 <             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
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) - 3.0d0*ct_i*yhat) - &
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) - 3.0d0*ct_i*zhat) - &
879 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0_dp*ct_i*zhat) - &
880                    preRF2*uz_i(3) )
881              
882               duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
# Line 976 | Line 897 | contains
897               ri3 = ri2 * ri
898               sc2 = scale * scale
899  
900 <             pref = pre12 * q_j * mu_i
901 <             vterm = pref * ct_i * ri2 * scale
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 + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
906 <             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
986 <             dudz = dudz + sw*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) + sw*pref * ri2 * xhat * scale
909 <             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
910 <             duduz_i(3) = duduz_i(3) + sw*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        
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 < !!$          if (summationMethod .eq. UNDAMPED_WOLF) then
930 < !!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
931 < !!$
932 < !!$             ri2 = riji * riji
933 < !!$             ri3 = ri2 * riji
934 < !!$             ri4 = ri2 * ri2
935 < !!$
1003 < !!$             pref = pre22 * mu_i * mu_j
1004 < !!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
1005 < !!$             vpair = vpair + vterm
1006 < !!$             epot = epot + sw*vterm
1007 < !!$            
1008 < !!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
1009 < !!$            
1010 < !!$             dudx = dudx + sw*pref*3.0d0*( &
1011 < !!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
1012 < !!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
1013 < !!$             dudy = dudy + sw*pref*3.0d0*( &
1014 < !!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
1015 < !!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
1016 < !!$             dudz = dudz + sw*pref*3.0d0*( &
1017 < !!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
1018 < !!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
1019 < !!$            
1020 < !!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1021 < !!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
1022 < !!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1023 < !!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
1024 < !!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1025 < !!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
1026 < !!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1027 < !!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
1028 < !!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1029 < !!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
1030 < !!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1031 < !!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
1032 < !!$          
1033 < !!$          elseif (summationMethod .eq. DAMPED_WOLF) then
1034 < !!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1035 < !!$            
1036 < !!$             ri2 = riji * riji
1037 < !!$             ri3 = ri2 * riji
1038 < !!$             ri4 = ri2 * ri2
1039 < !!$             sc2 = scale * scale
1040 < !!$            
1041 < !!$             pref = pre22 * mu_i * mu_j
1042 < !!$             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
1043 < !!$             vpair = vpair + vterm
1044 < !!$             epot = epot + sw*vterm
1045 < !!$            
1046 < !!$             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1047 < !!$            
1048 < !!$             dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1049 < !!$             dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1050 < !!$             dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1051 < !!$            
1052 < !!$             duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1053 < !!$             duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1054 < !!$             duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1055 < !!$            
1056 < !!$             duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1057 < !!$             duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1058 < !!$             duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1059 < !!$            
1060 < !!$          elseif (summationMethod .eq. REACTION_FIELD) then
1061 <          if (summationMethod .eq. REACTION_FIELD) then
1062 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
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 <             ri2 = riji * riji
938 <             ri3 = ri2 * riji
1066 <             ri4 = ri2 * ri2
1067 <
1068 <             pref = pre22 * mu_i * mu_j
1069 <              
1070 <             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
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 + sw*pref*3.0d0*ri4 &
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*3.0d0*ri4 &
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*3.0d0*ri4 &
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) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
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)-3.0d0*ct_j*yhat) &
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)-3.0d0*ct_j*zhat) &
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)-3.0d0*ct_i*xhat) &
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)-3.0d0*ct_i*yhat) &
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)-3.0d0*ct_i*zhat) &
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
# Line 1113 | Line 981 | contains
981                     scale = 1.0_dp
982                  endif
983               endif
984 <            
985 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
986 <            
1119 <             ri2 = ri * ri
1120 <             ri3 = ri2 * ri
1121 <             ri4 = ri2 * ri2
984 >
985 >             ! precompute variables for convenience (and obfuscation
986 >             ! unfortunatly)
987               sc2 = scale * scale
988 <            
989 <             pref = pre22 * mu_i * mu_j
990 <             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
988 >             ri5damp = f1 + f3*one_third
989 >             ri7damp = 5.0_dp*(ri5damp + f4*one_third)    
990 >             prei3 = sw*pref*ri3
991 >             prei4 = 3.0_dp*sw*pref*ri4*scale
992 >             cti3 = 3.0_dp*ct_i*sc2*ri5damp
993 >             ctj3 = 3.0_dp*ct_j*sc2*ri5damp
994 >             ctidotj = ct_i * ct_j * sc2        
995 >
996 >             ! calculate the potential
997 >             pot_term = (ct_ij*f1 - 3.0_dp*ctidotj*ri5damp)
998 >             vterm = pref * ri3 * pot_term
999               vpair = vpair + vterm
1000               epot = epot + sw*vterm
1001 <            
1002 <             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1003 <            
1004 <             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1005 <                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1006 <             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1007 <                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1008 <             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1009 <                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1010 <            
1011 <             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1012 <                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1140 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1141 <                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1142 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1143 <                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1001 >
1002 >             ! calculate derivatives for the forces and torques
1003 >             dudx = dudx + prei4 * ( ctidotj*xhat*ri7damp - &
1004 >                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*ri5damp )
1005 >             dudy = dudy + prei4 * ( ctidotj*yhat*ri7damp - &
1006 >                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*ri5damp )
1007 >             dudz = dudz + prei4 * ( ctidotj*zhat*ri7damp - &
1008 >                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*ri5damp )
1009 >
1010 >             duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1)*f1 - ctj3*xhat )
1011 >             duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2)*f1 - ctj3*yhat )
1012 >             duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3)*f1 - ctj3*zhat )
1013              
1014 <             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1015 <                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1016 <             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1017 <                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1149 <             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1150 <                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1014 >             duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1)*f1 - cti3*xhat )
1015 >             duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2)*f1 - cti3*yhat )
1016 >             duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3)*f1 - cti3*zhat )
1017 >
1018            endif
1019         endif
1020      endif
1021  
1022      if (i_is_Quadrupole) then
1023         if (j_is_Charge) then
1024 +          if (screeningMethod .eq. DAMPED) then
1025 +             ! assemble the damping variables
1026 +             call lookupUniformSpline1d(f0spline, rij, f0, df0)
1027 +             f1 = -rij * df0 + f0
1028 +             f2 = -2.0_dp*alpha2*df0
1029 +             f3 = f2*r2*rij
1030 +             f4 = 0.4_dp*alpha2*f3*r2
1031 +          endif
1032 +          ri5damp = f1 + f3*one_third
1033 +          ri7damp = ri5damp + f4*one_third
1034  
1035            ri2 = riji * riji
1036            ri3 = ri2 * riji
# Line 1162 | Line 1039 | contains
1039            cy2 = cy_i * cy_i
1040            cz2 = cz_i * cz_i
1041  
1042 < !!$          if (summationMethod .eq. UNDAMPED_WOLF) then
1043 < !!$             pref = pre14 * q_j / 3.0_dp
1044 < !!$             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1045 < !!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1046 < !!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1047 < !!$             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1048 < !!$                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1049 < !!$                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1050 < !!$             vpair = vpair + ( vterm1 - vterm2 )
1051 < !!$             epot = epot + sw*( vterm1 - vterm2 )
1052 < !!$            
1053 < !!$             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1054 < !!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1055 < !!$                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1056 < !!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1057 < !!$                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1058 < !!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1059 < !!$                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1060 < !!$             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1061 < !!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1062 < !!$                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1063 < !!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1064 < !!$                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1065 < !!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1066 < !!$                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1067 < !!$             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1068 < !!$                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1069 < !!$                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1070 < !!$                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1071 < !!$                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1072 < !!$                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1073 < !!$                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1074 < !!$            
1075 < !!$             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1076 < !!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1077 < !!$             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1078 < !!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1079 < !!$             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1080 < !!$                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1081 < !!$            
1082 < !!$             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1083 < !!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1084 < !!$             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1085 < !!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1209 < !!$             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1210 < !!$                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1211 < !!$            
1212 < !!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1213 < !!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1214 < !!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1215 < !!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1216 < !!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1217 < !!$                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1218 < !!$
1219 < !!$          else
1220 <             pref = pre14 * q_j / 3.0_dp
1221 <             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1222 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1223 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1224 <             vpair = vpair + vterm
1225 <             epot = epot + sw*vterm
1226 <            
1227 <             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1228 <                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1229 <                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1230 <                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1231 <             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1232 <                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1233 <                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1234 <                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1235 <             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1236 <                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1237 <                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1238 <                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1239 <            
1240 <             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1241 <             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1242 <             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1243 <            
1244 <             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1245 <             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1246 <             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1247 <            
1248 <             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1249 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1250 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1251 < !!$          endif
1042 >          pref = pre14 * q_j * one_third
1043 >
1044 >          pot_term = ri3 * ( qxx_i * (3.0_dp*cx2*ri5damp - f1) + &
1045 >                             qyy_i * (3.0_dp*cy2*ri5damp - f1) + &
1046 >                             qzz_i * (3.0_dp*cz2*ri5damp - f1) )
1047 >
1048 >          vterm = pref * pot_term
1049 >          vpair = vpair + vterm
1050 >          epot = epot + sw*vterm
1051 >
1052 >          ! precompute variables for convenience (and obfuscation unfortunatly)
1053 >          prei3 = 3.0_dp*sw*pref*ri3
1054 >          prei4 = prei3*riji
1055 >          xhatdot2 = xhat*2.0_dp * ri5damp
1056 >          yhatdot2 = yhat*2.0_dp * ri5damp
1057 >          zhatdot2 = zhat*2.0_dp * ri5damp
1058 >          xhatdot5 = xhat*5.0_dp * ri7damp
1059 >          yhatdot5 = yhat*5.0_dp * ri7damp
1060 >          zhatdot5 = zhat*5.0_dp * ri7damp
1061 >
1062 >          dudx = dudx - prei4 * ( &
1063 >               qxx_i*(cx2*xhatdot5 - (2.0_dp*cx_i*ux_i(1) + xhat)*ri5damp) + &
1064 >               qyy_i*(cy2*xhatdot5 - (2.0_dp*cy_i*uy_i(1) + xhat)*ri5damp) + &
1065 >               qzz_i*(cz2*xhatdot5 - (2.0_dp*cz_i*uz_i(1) + xhat)*ri5damp) )
1066 >          dudy = dudy - prei4 * ( &
1067 >               qxx_i*(cx2*yhatdot5 - (2.0_dp*cx_i*ux_i(2) + yhat)*ri5damp) + &
1068 >               qyy_i*(cy2*yhatdot5 - (2.0_dp*cy_i*uy_i(2) + yhat)*ri5damp) + &
1069 >               qzz_i*(cz2*yhatdot5 - (2.0_dp*cz_i*uz_i(2) + yhat)*ri5damp) )
1070 >          dudz = dudz - prei4 * ( &
1071 >               qxx_i*(cx2*zhatdot5 - (2.0_dp*cx_i*ux_i(3) + zhat)*ri5damp) + &
1072 >               qyy_i*(cy2*zhatdot5 - (2.0_dp*cy_i*uy_i(3) + zhat)*ri5damp) + &
1073 >               qzz_i*(cz2*zhatdot5 - (2.0_dp*cz_i*uz_i(3) + zhat)*ri5damp) )
1074 >          
1075 >          dudux_i(1) = dudux_i(1) + prei3*(qxx_i*cx_i*xhatdot2)
1076 >          dudux_i(2) = dudux_i(2) + prei3*(qxx_i*cx_i*yhatdot2)
1077 >          dudux_i(3) = dudux_i(3) + prei3*(qxx_i*cx_i*zhatdot2)
1078 >          
1079 >          duduy_i(1) = duduy_i(1) + prei3*(qyy_i*cy_i*xhatdot2)
1080 >          duduy_i(2) = duduy_i(2) + prei3*(qyy_i*cy_i*yhatdot2)
1081 >          duduy_i(3) = duduy_i(3) + prei3*(qyy_i*cy_i*zhatdot2)
1082 >          
1083 >          duduz_i(1) = duduz_i(1) + prei3*(qzz_i*cz_i*xhatdot2)
1084 >          duduz_i(2) = duduz_i(2) + prei3*(qzz_i*cz_i*yhatdot2)
1085 >          duduz_i(3) = duduz_i(3) + prei3*(qzz_i*cz_i*zhatdot2)
1086         endif
1087      endif
1088  
1089  
1090      if (do_pot) then
1091   #ifdef IS_MPI
1092 <       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1093 <       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1092 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot
1093 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot
1094   #else
1095         pot = pot + epot
1096   #endif
# Line 1389 | Line 1223 | contains
1223            mu1 = getDipoleMoment(atid1)
1224            
1225            preVal = pre22 * preRF2 * mu1*mu1
1226 <          mypot = mypot - 0.5d0*preVal
1226 >          mypot = mypot - 0.5_dp*preVal
1227            
1228            ! The self-correction term adds into the reaction field vector
1229            
# Line 1409 | Line 1243 | contains
1243            
1244         endif
1245  
1246 < !!$    elseif (summationMethod .eq. UNDAMPED_WOLF) then
1247 < !!$       if (ElectrostaticMap(atid1)%is_Charge) then
1248 < !!$          c1 = getCharge(atid1)
1249 < !!$          
1250 < !!$          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1251 < !!$       endif
1252 < !!$      
1253 < !!$    elseif (summationMethod .eq. DAMPED_WOLF) then
1254 < !!$       if (ElectrostaticMap(atid1)%is_Charge) then
1255 < !!$          c1 = getCharge(atid1)
1256 < !!$          
1257 < !!$          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1258 < !!$               dampingAlpha*invRootPi) * c1 * c1      
1259 < !!$       endif
1246 >    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1247 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1248 >       if (ElectrostaticMap(atid1)%is_Charge) then
1249 >          c1 = getCharge(atid1)
1250 >          
1251 >          if (screeningMethod .eq. DAMPED) then
1252 >             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1253 >                  dampingAlpha*invRootPi) * c1 * c1    
1254 >            
1255 >          else            
1256 >             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1257 >            
1258 >          endif
1259 >       endif
1260      endif
1261      
1262      return
# Line 1459 | Line 1293 | contains
1293         call checkSummationMethod()
1294      endif
1295  
1296 <    dudx = 0.0d0
1297 <    dudy = 0.0d0
1298 <    dudz = 0.0d0
1296 >    dudx = zero
1297 >    dudy = zero
1298 >    dudz = zero
1299  
1300 <    riji = 1.0d0/rij
1300 >    riji = 1.0_dp/rij
1301  
1302      xhat = d(1) * riji
1303      yhat = d(2) * riji
# Line 1487 | Line 1321 | contains
1321        
1322         myPot = myPot + sw*vterm
1323        
1324 <       dudr  = sw*preVal * 2.0d0*rfVal*riji
1324 >       dudr  = sw*preVal * 2.0_dp*rfVal*riji
1325        
1326         dudx = dudx + dudr * xhat
1327         dudy = dudy + dudr * yhat
# Line 1508 | Line 1342 | contains
1342         vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1343         myPot = myPot + sw*vterm
1344        
1345 <       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1345 >       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
1346              - preRF2*uz_j(1) )
1347 <       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1347 >       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
1348              - preRF2*uz_j(2) )
1349 <       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1349 >       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
1350              - preRF2*uz_j(3) )
1351        
1352         duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
# Line 1534 | Line 1368 | contains
1368         vterm = pref * ct_i * ( ri2 - preRF2*rij )
1369         myPot = myPot + sw*vterm
1370        
1371 <       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1371 >       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
1372              - preRF2*uz_i(1) )
1373 <       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1373 >       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
1374              - preRF2*uz_i(2) )
1375 <       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1375 >       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
1376              - preRF2*uz_i(3) )
1377        
1378         duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )

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