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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2439 by chrisfen, Tue Nov 15 19:42:22 2005 UTC vs.
Revision 2756 by gezelter, Wed May 17 15:37:15 2006 UTC

# Line 47 | Line 47 | module electrostatic_module
47    use vector_class
48    use simulation
49    use status
50 +  use interpolation
51   #ifdef IS_MPI
52    use mpiSimulation
53   #endif
# Line 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 +  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
# Line 103 | Line 109 | module electrostatic_module
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 < #ifdef __IFC
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 117 | 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 129 | 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 144 | 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 166 | 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 183 | Line 202 | contains
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 211 | Line 250 | contains
250            return
251         end if
252  
253 <       if (.not. allocated(ElectrostaticMap)) then
215 <          allocate(ElectrostaticMap(nAtypes))
216 <       endif
253 >       allocate(ElectrostaticMap(nAtypes))
254  
255      end if
256  
# Line 231 | 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 242 | 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 272 | 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 302 | 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 332 | 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 363 | 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 381 | 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 400 | 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 414 | Line 453 | contains
453            call handleError("checkSummationMethod", "no Default Cutoff set!")
454         endif
455  
456 <       constEXP = exp(-alpha2*defaultCutoff*defaultCutoff)
457 <       invRootPi = 0.56418958354775628695d0
458 <       alphaPi = 2.0d0*dampingAlpha*invRootPi
459 <       f0c = derfc(dampingAlpha*defaultCutoff)
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*2.0d0*alpha2*constEXP*rcuti2
462 <
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  
484  
485 <  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
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
# Line 447 | Line 490 | contains
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    
# Line 482 | Line 525 | contains
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  
486 –    if (.not.allocated(ElectrostaticMap)) then
487 –       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
488 –       return
489 –    end if
490 –
533      if (.not.summationMethodChecked) then
534         call checkSummationMethod()
535      endif
# Line 500 | Line 542 | contains
542      me2 = atid(atom2)
543   #endif
544  
503 – !!$    if (rij .ge. defaultCutoff) then
504 – !!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
505 – !!$    endif
506 –
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 545 | 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 576 | 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 598 | 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 628 | 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  
638 –    dudux_i = 0.0_dp
639 –    duduy_i = 0.0_dp
640 –    duduz_i = 0.0_dp
641 –
642 –    dudux_j = 0.0_dp
643 –    duduy_j = 0.0_dp
644 –    duduz_j = 0.0_dp
645 –
683      if (i_is_Charge) then
684  
685         if (j_is_Charge) then
686            if (screeningMethod .eq. DAMPED) then
687 <             f0 = derfc(dampingAlpha*rij)
688 <             varEXP = exp(-alpha2*rij*rij)
689 <             f1 = alphaPi*rij*varEXP + f0
687 >             ! assemble the damping variables
688 >             call lookupUniformSpline1d(f0spline, rij, f0, df0)
689 >             f1 = -rij * df0 + f0
690            endif
691  
692            preVal = pre11 * q_i * q_j
# Line 669 | Line 706 | contains
706               rfVal = preRF*rij*rij
707               vterm = preVal * ( riji + rfVal )
708              
709 <             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
709 >             dudr  = sw * preVal * ( 2.0_dp*rfVal - riji )*riji
710    
711            else
712               vterm = preVal * riji*f0
# Line 688 | Line 725 | contains
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  
# Line 699 | Line 742 | contains
742               vpair = vpair + vterm
743               epot = epot + sw*vterm
744              
745 <             !! this has a + sign in the () because the rij vector is
703 <             !! r_j - r_i and the charge-dipole potential takes the origin
704 <             !! as the point dipole, which is atom j in this case.
705 <            
706 <             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 727 | Line 766 | contains
766               ri3 = ri2 * ri
767               sc2 = scale * scale
768  
769 <             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
736 <             !! 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
799 +
800            ri2 = riji * riji
801            ri3 = ri2 * riji
752 –          ri4 = ri2 * ri2
802            cx2 = cx_j * cx_j
803            cy2 = cy_j * cy_j
804            cz2 = cz_j * cz_j
805  
806 <          pref =  pre14 * q_i / 3.0_dp
807 <          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
808 <               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
809 <               qzz_j * (3.0_dp*cz2 - 1.0_dp))
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 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
839 <               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
840 <               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
767 <               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
768 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
769 <               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
770 <               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
771 <               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
772 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
773 <               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
774 <               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
775 <               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
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 <          dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
843 <          dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
844 <          dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
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 <          duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
847 <          duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
848 <          duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
849 <          
850 <          duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
786 <          duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
787 <          duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
788 <          
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      
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. SHIFTED_POTENTIAL) then
799 <             ri2 = riji * riji
800 <             ri3 = ri2 * riji
801 <            
802 <             pot_term = ri2 - rcuti2
803 <             vterm = pref * ct_i * pot_term
804 <             vpair = vpair + vterm
805 <             epot = epot + sw*vterm
806 <            
807 <             dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) )
808 <             dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) )
809 <             dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) )
810 <            
811 <             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
812 <             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
813 <             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
814 <
815 <          elseif (summationMethod .eq. SHIFTED_FORCE) then
816 <             ri2 = riji * riji
817 <             ri3 = ri2 * riji
818 <
819 <             pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff )
820 <             vterm = pref * ct_i * pot_term
821 <             vpair = vpair + vterm
822 <             epot = epot + sw*vterm
823 <            
824 <             dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) )
825 <             dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) )
826 <             dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) )
827 <            
828 <             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
829 <             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
830 <             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
866 >          if (summationMethod .eq. REACTION_FIELD) then
867  
832 –          elseif (summationMethod .eq. REACTION_FIELD) then
868               ri2 = riji * riji
869               ri3 = ri2 * riji
870  
# Line 837 | Line 872 | contains
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 862 | Line 897 | contains
897               ri3 = ri2 * ri
898               sc2 = scale * scale
899  
900 <             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)
871 <             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            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
# Line 886 | Line 935 | contains
935            pref = pre22 * mu_i * mu_j
936  
937            if (summationMethod .eq. REACTION_FIELD) then
938 <             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
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 935 | Line 984 | contains
984              
985               sc2 = scale * scale
986  
987 <             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
987 >             pot_term = (ct_ij - 3.0_dp * ct_i * ct_j * sc2)
988 > !!$             vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j * sc2)*f2 )
989 >             vterm = pref * ri3 * pot_term
990               vpair = vpair + vterm
991               epot = epot + sw*vterm
992              
993 <             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
993 >             ! precompute variables for convenience (and obfuscation
994 >             ! unfortunatly)
995 > !!$             ri5damp = f1 + f3*one_third
996 > !!$             ri7damp = 5.0_dp*(ri5damp + f4)
997 >             prei3 = sw*pref*ri3
998 >             prei4 = 3.0_dp*sw*pref*ri4*scale
999 > !!$             cti3 = 3.0_dp*ct_i*sc2*ri5damp
1000 > !!$             ctj3 = 3.0_dp*ct_j*sc2*ri5damp
1001 >             cti3 = 3.0_dp*ct_i*sc2
1002 >             ctj3 = 3.0_dp*ct_j*sc2
1003 >             ctidotj = ct_i * ct_j * sc2
1004 >
1005 >             dudx = dudx + prei4 * ( 5.0_dp*ctidotj*xhat - &
1006 >                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat) )
1007 >             dudy = dudy + prei4 * ( 5.0_dp*ctidotj*yhat - &
1008 >                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat) )
1009 >             dudz = dudz + prei4 * ( 5.0_dp*ctidotj*zhat - &
1010 >                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat) )
1011 >
1012 >             duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1) - ctj3*xhat )
1013 >             duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2) - ctj3*yhat )
1014 >             duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3) - ctj3*zhat )
1015              
1016 <             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1017 <                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1018 <             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1019 <                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1020 <             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1021 <                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1022 <            
1023 <             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1024 <                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1025 <             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1026 <                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1027 <             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1028 <                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1029 <            
1030 <             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1031 <                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1032 <             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1033 <                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1034 <             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
963 <                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1016 >             duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1) - cti3*xhat )
1017 >             duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2) - cti3*yhat )
1018 >             duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3) - cti3*zhat )
1019 >
1020 > !!$             dudx = dudx + prei4 * ( ctidotj*xhat*ri7damp - &
1021 > !!$                  (ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*ri5damp )
1022 > !!$             dudy = dudy + prei4 * ( ctidotj*yhat*ri7damp - &
1023 > !!$                  (ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*ri5damp )
1024 > !!$             dudz = dudz + prei4 * ( ctidotj*zhat*ri7damp - &
1025 > !!$                  (ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*ri5damp )
1026 > !!$
1027 > !!$             duduz_i(1) = duduz_i(1) + prei3 * ( uz_j(1)*f1 - ctj3*xhat )
1028 > !!$             duduz_i(2) = duduz_i(2) + prei3 * ( uz_j(2)*f1 - ctj3*yhat )
1029 > !!$             duduz_i(3) = duduz_i(3) + prei3 * ( uz_j(3)*f1 - ctj3*zhat )
1030 > !!$            
1031 > !!$             duduz_j(1) = duduz_j(1) + prei3 * ( uz_i(1)*f1 - cti3*xhat )
1032 > !!$             duduz_j(2) = duduz_j(2) + prei3 * ( uz_i(2)*f1 - cti3*yhat )
1033 > !!$             duduz_j(3) = duduz_j(3) + prei3 * ( uz_i(3)*f1 - cti3*zhat )
1034 >
1035            endif
1036         endif
1037      endif
1038  
1039      if (i_is_Quadrupole) then
1040         if (j_is_Charge) then
1041 +          if (screeningMethod .eq. DAMPED) then
1042 +             ! assemble the damping variables
1043 +             call lookupUniformSpline1d(f0spline, rij, f0, df0)
1044 +             f1 = -rij * df0 + f0
1045 +             f2 = -2.0_dp*alpha2*df0
1046 +             f3 = f2*r2*rij
1047 +             f4 = 0.4_dp*alpha2*f3*r2
1048 +          endif
1049 +          ri5damp = f1 + f3*one_third
1050 +          ri7damp = ri5damp + f4
1051 +
1052            ri2 = riji * riji
1053            ri3 = ri2 * riji
1054            ri4 = ri2 * ri2
# Line 974 | Line 1056 | contains
1056            cy2 = cy_i * cy_i
1057            cz2 = cz_i * cz_i
1058  
1059 <          pref = pre14 * q_j / 3.0_dp
1060 <          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1061 <               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1062 <               qzz_i * (3.0_dp*cz2 - 1.0_dp))
1059 >          pref = pre14 * q_j * one_third
1060 >
1061 >          pot_term = ri3 * ( qxx_i * (3.0_dp*cx2*ri5damp - f1) + &
1062 >                             qyy_i * (3.0_dp*cy2*ri5damp - f1) + &
1063 >                             qzz_i * (3.0_dp*cz2*ri5damp - f1) )
1064 >
1065 >          vterm = pref * pot_term
1066            vpair = vpair + vterm
1067            epot = epot + sw*vterm
1068 +
1069 +          ! precompute variables for convenience (and obfuscation unfortunatly)
1070 +          prei3 = 3.0_dp*sw*pref*ri3
1071 +          prei4 = prei3*riji
1072 +          xhatdot2 = xhat*2.0_dp * ri5damp
1073 +          yhatdot2 = yhat*2.0_dp * ri5damp
1074 +          zhatdot2 = zhat*2.0_dp * ri5damp
1075 +          xhatdot5 = xhat*5.0_dp * ri7damp
1076 +          yhatdot5 = yhat*5.0_dp * ri7damp
1077 +          zhatdot5 = zhat*5.0_dp * ri7damp
1078 +
1079 +          dudx = dudx - prei4 * ( &
1080 +               qxx_i*(cx2*xhatdot5 - (2.0_dp*cx_i*ux_i(1) + xhat)*ri5damp) + &
1081 +               qyy_i*(cy2*xhatdot5 - (2.0_dp*cy_i*uy_i(1) + xhat)*ri5damp) + &
1082 +               qzz_i*(cz2*xhatdot5 - (2.0_dp*cz_i*uz_i(1) + xhat)*ri5damp) )
1083 +          dudy = dudy - prei4 * ( &
1084 +               qxx_i*(cx2*yhatdot5 - (2.0_dp*cx_i*ux_i(2) + yhat)*ri5damp) + &
1085 +               qyy_i*(cy2*yhatdot5 - (2.0_dp*cy_i*uy_i(2) + yhat)*ri5damp) + &
1086 +               qzz_i*(cz2*yhatdot5 - (2.0_dp*cz_i*uz_i(2) + yhat)*ri5damp) )
1087 +          dudz = dudz - prei4 * ( &
1088 +               qxx_i*(cx2*zhatdot5 - (2.0_dp*cx_i*ux_i(3) + zhat)*ri5damp) + &
1089 +               qyy_i*(cy2*zhatdot5 - (2.0_dp*cy_i*uy_i(3) + zhat)*ri5damp) + &
1090 +               qzz_i*(cz2*zhatdot5 - (2.0_dp*cz_i*uz_i(3) + zhat)*ri5damp) )
1091            
1092 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1093 <               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1094 <               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
987 <               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
988 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
989 <               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
990 <               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
991 <               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
992 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
993 <               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
994 <               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
995 <               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1092 >          dudux_i(1) = dudux_i(1) + prei3*(qxx_i*cx_i*xhatdot2)
1093 >          dudux_i(2) = dudux_i(2) + prei3*(qxx_i*cx_i*yhatdot2)
1094 >          dudux_i(3) = dudux_i(3) + prei3*(qxx_i*cx_i*zhatdot2)
1095            
1096 <          dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1097 <          dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1098 <          dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1096 >          duduy_i(1) = duduy_i(1) + prei3*(qyy_i*cy_i*xhatdot2)
1097 >          duduy_i(2) = duduy_i(2) + prei3*(qyy_i*cy_i*yhatdot2)
1098 >          duduy_i(3) = duduy_i(3) + prei3*(qyy_i*cy_i*zhatdot2)
1099            
1100 <          duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1101 <          duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1102 <          duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1004 <          
1005 <          duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1006 <          duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1007 <          duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1008 <
1100 >          duduz_i(1) = duduz_i(1) + prei3*(qzz_i*cz_i*xhatdot2)
1101 >          duduz_i(2) = duduz_i(2) + prei3*(qzz_i*cz_i*yhatdot2)
1102 >          duduz_i(3) = duduz_i(3) + prei3*(qzz_i*cz_i*zhatdot2)
1103         endif
1104      endif
1105  
1106  
1107      if (do_pot) then
1108   #ifdef IS_MPI
1109 <       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1110 <       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1109 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5_dp*epot
1110 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5_dp*epot
1111   #else
1112         pot = pot + epot
1113   #endif
# Line 1146 | Line 1240 | contains
1240            mu1 = getDipoleMoment(atid1)
1241            
1242            preVal = pre22 * preRF2 * mu1*mu1
1243 <          mypot = mypot - 0.5d0*preVal
1243 >          mypot = mypot - 0.5_dp*preVal
1244            
1245            ! The self-correction term adds into the reaction field vector
1246            
# Line 1166 | Line 1260 | contains
1260            
1261         endif
1262  
1263 <    elseif (summationMethod .eq. SHIFTED_FORCE) then
1263 >    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1264 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1265         if (ElectrostaticMap(atid1)%is_Charge) then
1266            c1 = getCharge(atid1)
1267            
# Line 1215 | Line 1310 | contains
1310         call checkSummationMethod()
1311      endif
1312  
1313 <    dudx = 0.0d0
1314 <    dudy = 0.0d0
1315 <    dudz = 0.0d0
1313 >    dudx = zero
1314 >    dudy = zero
1315 >    dudz = zero
1316  
1317 <    riji = 1.0d0/rij
1317 >    riji = 1.0_dp/rij
1318  
1319      xhat = d(1) * riji
1320      yhat = d(2) * riji
# Line 1243 | Line 1338 | contains
1338        
1339         myPot = myPot + sw*vterm
1340        
1341 <       dudr  = sw*preVal * 2.0d0*rfVal*riji
1341 >       dudr  = sw*preVal * 2.0_dp*rfVal*riji
1342        
1343         dudx = dudx + dudr * xhat
1344         dudy = dudy + dudr * yhat
# Line 1264 | Line 1359 | contains
1359         vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1360         myPot = myPot + sw*vterm
1361        
1362 <       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1362 >       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0_dp*ct_j*xhat) &
1363              - preRF2*uz_j(1) )
1364 <       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1364 >       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0_dp*ct_j*yhat) &
1365              - preRF2*uz_j(2) )
1366 <       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1366 >       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0_dp*ct_j*zhat) &
1367              - preRF2*uz_j(3) )
1368        
1369         duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
# Line 1290 | Line 1385 | contains
1385         vterm = pref * ct_i * ( ri2 - preRF2*rij )
1386         myPot = myPot + sw*vterm
1387        
1388 <       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1388 >       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0_dp*ct_i*xhat) &
1389              - preRF2*uz_i(1) )
1390 <       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1390 >       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0_dp*ct_i*yhat) &
1391              - preRF2*uz_i(2) )
1392 <       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1392 >       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0_dp*ct_i*zhat) &
1393              - preRF2*uz_i(3) )
1394        
1395         duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )

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