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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2402 by chrisfen, Tue Nov 1 19:09:30 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/fElectrostaticScreeningMethod.h"
63  
64  
65    !! these prefactors convert the multipole interactions into kcal / mol
# Line 74 | 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 = 1.0_DP
96    logical, save :: haveDielectric = .false.
87 –  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 97 | 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
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 119 | 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 134 | 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 147 | Line 175 | contains
175  
176    end subroutine setElectrostaticSummationMethod
177  
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
202      dielectric = thisDielectric
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 195 | Line 250 | contains
250            return
251         end if
252  
253 <       if (.not. allocated(ElectrostaticMap)) then
199 <          allocate(ElectrostaticMap(nAtypes))
200 <       endif
253 >       allocate(ElectrostaticMap(nAtypes))
254  
255      end if
256  
# Line 215 | 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 226 | 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 256 | 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 286 | 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 316 | 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 347 | 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 365 | 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 384 | 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
446  
447 <    if (summationMethod .eq. DAMPED_WOLF) then
447 >    if (screeningMethod .eq. DAMPED) then
448         if (.not.haveDampingAlpha) then
449            call handleError("checkSummationMethod", "no Damping Alpha set!")
450         endif
# Line 398 | 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  
423 – !!$
424 – !!$  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
425 – !!$       vpair, fpair, pot, eFrame, f, t, do_pot)
426 –  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
427 –       vpair, fpair, pot, eFrame, f, t, do_pot, felec)
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    
438 –    real(kind=dp), intent(inout), dimension(3) :: felec
497  
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 457 | 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 +    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  
470 –    if (.not.allocated(ElectrostaticMap)) then
471 –       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
472 –       return
473 –    end if
474 –
533      if (.not.summationMethodChecked) then
534         call checkSummationMethod()
535      endif
# Line 486 | Line 544 | contains
544  
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 525 | 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 556 | 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 578 | 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 608 | 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  
618 –    dudux_i = 0.0_dp
619 –    duduy_i = 0.0_dp
620 –    duduz_i = 0.0_dp
621 –
622 –    dudux_j = 0.0_dp
623 –    duduy_j = 0.0_dp
624 –    duduz_j = 0.0_dp
625 –
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. UNDAMPED_WOLF) then
631 <             vterm = pre11 * q_i * q_j * (riji - rcuti)
632 <             vpair = vpair + vterm
633 <             epot = epot + sw*vterm
634 <            
635 <             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
636 <            
637 <             dudx = dudx + dudr * xhat
638 <             dudy = dudy + dudr * yhat
639 <             dudz = dudz + dudr * zhat
692 >          preVal = pre11 * q_i * q_j
693  
694 <          elseif (summationMethod .eq. DAMPED_WOLF) then
695 <             varERFC = derfc(dampingAlpha*rij)
643 <             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
644 <             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
645 <             vpair = vpair + vterm
646 <             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 * (((varERFC*riji*riji &
698 <                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
699 <                  + alphaPi*constEXP*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 * xhat
704 <             dudy = dudy + dudr * yhat
654 <             dudz = dudz + dudr * zhat
655 <
703 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
704 >  
705            elseif (summationMethod .eq. REACTION_FIELD) then
657 –             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
663 <            
664 <             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
665 <            
666 <             dudx = dudx + dudr * xhat
667 <             dudy = dudy + dudr * yhat
668 <             dudz = dudz + dudr * zhat
669 <
709 >             dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
710 >  
711            else
712 <             vterm = pre11 * q_i * q_j * riji
672 <             vpair = vpair + vterm
673 <             epot = epot + sw*vterm
712 >             vterm = preVal * riji*f0
713              
714 <             dudr  = - sw * vterm * riji
715 <            
677 <             dudx = dudx + dudr * xhat
678 <             dudy = dudy + dudr * yhat
679 <             dudz = dudz + dudr * zhat
680 <
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 = pre12 * q_i * mu_j
736  
737 <          if (summationMethod .eq. UNDAMPED_WOLF) then
737 >          if (summationMethod .eq. REACTION_FIELD) then
738               ri2 = riji * riji
739               ri3 = ri2 * riji
692 –
693 –             pref = pre12 * q_i * mu_j
694 –             vterm = - pref * ct_j * (ri2 - rcuti2)
695 –             vpair = vpair + vterm
696 –             epot = epot + sw*vterm
697 –            
698 –             !! this has a + sign in the () because the rij vector is
699 –             !! r_j - r_i and the charge-dipole potential takes the origin
700 –             !! as the point dipole, which is atom j in this case.
701 –            
702 –             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
703 –                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
704 –             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
705 –                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
706 –             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
707 –                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
708 –            
709 –             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
710 –             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
711 –             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
712 –
713 –          elseif (summationMethod .eq. REACTION_FIELD) then
714 –             ri2 = riji * riji
715 –             ri3 = ri2 * riji
740      
717 –             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
723 <             !! r_j - r_i and the charge-dipole potential takes the origin
724 <             !! as the point dipole, which is atom j in this case.
725 <            
726 <             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 747 | 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
757 <             !! 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
773 –          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))) + &
809 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
810 <                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
811 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
812 <                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
813 <            
814 <             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
815 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
816 <             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
817 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
818 <             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
819 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
820 <            
821 <             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
822 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
823 <             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
824 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
825 <             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
826 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
827 <            
828 <             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
829 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
830 <             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
831 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
832 <             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
833 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
834 <        
835 <          else
836 <             pref =  pre14 * q_i / 3.0_dp
837 <             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
838 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
839 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
840 <             vpair = vpair + vterm
841 <             epot = epot + sw*vterm
842 <            
843 <             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
844 <                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
845 <                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
846 <                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
847 <             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
848 <                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
849 <                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
850 <                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
851 <             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
852 <                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
853 <                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
854 <                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
855 <            
856 <             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
857 <             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
858 <             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
859 <            
860 <             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
861 <             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
862 <             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
863 <            
864 <             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
865 <             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
866 <             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            
866 <          if (summationMethod .eq. UNDAMPED_WOLF) then
879 <             ri2 = riji * riji
880 <             ri3 = ri2 * riji
866 >          if (summationMethod .eq. REACTION_FIELD) then
867  
882 –             pref = pre12 * q_j * mu_i
883 –             vterm = pref * ct_i * (ri2 - rcuti2)
884 –             vpair = vpair + vterm
885 –             epot = epot + sw*vterm
886 –            
887 –             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
888 –                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
889 –             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
890 –                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
891 –             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
892 –                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
893 –            
894 –             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
895 –             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
896 –             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
897 –
898 –          elseif (summationMethod .eq. REACTION_FIELD) then
868               ri2 = riji * riji
869               ri3 = ri2 * riji
870  
902 –             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 929 | 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)
939 <             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
950 < !!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
951 < !!$
952 < !!$             ri2 = riji * riji
953 < !!$             ri3 = ri2 * riji
954 < !!$             ri4 = ri2 * ri2
955 < !!$
956 < !!$             pref = pre22 * mu_i * mu_j
957 < !!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
958 < !!$             vpair = vpair + vterm
959 < !!$             epot = epot + sw*vterm
960 < !!$            
961 < !!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
962 < !!$            
963 < !!$             dudx = dudx + sw*pref*3.0d0*( &
964 < !!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
965 < !!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
966 < !!$             dudy = dudy + sw*pref*3.0d0*( &
967 < !!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
968 < !!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
969 < !!$             dudz = dudz + sw*pref*3.0d0*( &
970 < !!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
971 < !!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
972 < !!$            
973 < !!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
974 < !!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
975 < !!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
976 < !!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
977 < !!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
978 < !!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
979 < !!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
980 < !!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
981 < !!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
982 < !!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
983 < !!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
984 < !!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
929 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
930            
931 <          elseif (summationMethod .eq. DAMPED_WOLF) then
932 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
933 <            
934 <             ri2 = riji * riji
935 <             ri3 = ri2 * riji
991 <             ri4 = ri2 * ri2
992 <             sc2 = scale * scale
993 <            
994 <             pref = pre22 * mu_i * mu_j
995 <             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
996 <             vpair = vpair + vterm
997 <             epot = epot + sw*vterm
998 <            
999 <             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1000 <            
1001 <             dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1002 <             dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1003 <             dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1004 <            
1005 <             duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1006 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1007 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1008 <            
1009 <             duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1010 <             duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1011 <             duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1012 <            
1013 <          elseif (summationMethod .eq. REACTION_FIELD) then
1014 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
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
1018 <             ri4 = ri2 * ri2
1019 <
1020 <             pref = pre22 * mu_i * mu_j
1021 <              
1022 <             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 1065 | 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 <            
1071 <             ri2 = ri * ri
1072 <             ri3 = ri2 * ri
1073 <             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)
1092 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1093 <                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1094 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1095 <                                         *(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)
1101 <             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1102 <                                         *(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 1114 | Line 1039 | contains
1039            cy2 = cy_i * cy_i
1040            cz2 = cz_i * cz_i
1041  
1042 <          if (summationMethod .eq. UNDAMPED_WOLF) then
1118 <             pref = pre14 * q_j / 3.0_dp
1119 <             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1120 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1121 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1122 <             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1123 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1124 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1125 <             vpair = vpair + ( vterm1 - vterm2 )
1126 <             epot = epot + sw*( vterm1 - vterm2 )
1127 <            
1128 <             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1129 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1130 <                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1131 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1132 <                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1133 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1134 <                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1135 <             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1136 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1137 <                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1138 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1139 <                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1140 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1141 <                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1142 <             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1143 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1144 <                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1145 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1146 <                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1147 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1148 <                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1149 <            
1150 <             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1151 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1152 <             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1153 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1154 <             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1155 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1156 <            
1157 <             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1158 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1159 <             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1160 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1161 <             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1162 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1163 <            
1164 <             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1165 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1166 <             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1167 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1168 <             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1169 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1042 >          pref = pre14 * q_j * one_third
1043  
1044 <          else
1045 <             pref = pre14 * q_j / 3.0_dp
1046 <             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1047 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1048 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1049 <             vpair = vpair + vterm
1050 <             epot = epot + sw*vterm
1051 <            
1052 <             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1053 <                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1054 <                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1055 <                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1056 <             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1057 <                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1058 <                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1059 <                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1060 <             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1061 <                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1062 <                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1063 <                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1064 <            
1065 <             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1066 <             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1067 <             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1068 <            
1069 <             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1070 <             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1071 <             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1072 <            
1073 <             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1074 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1075 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1076 <          endif
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 1341 | 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 1361 | Line 1243 | contains
1243            
1244         endif
1245  
1246 <    elseif (summationMethod .eq. UNDAMPED_WOLF) then
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 <          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
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
1370 –      
1371 –    elseif (summationMethod .eq. DAMPED_WOLF) then
1372 –       if (ElectrostaticMap(atid1)%is_Charge) then
1373 –          c1 = getCharge(atid1)
1374 –          
1375 –          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1376 –               dampingAlpha*invRootPi) * c1 * c1      
1377 –       endif
1260      endif
1261      
1262      return
# Line 1411 | 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 1439 | 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 1460 | 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 1486 | 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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