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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 2461 by gezelter, Mon Nov 21 22:59:02 2005 UTC

# Line 58 | Line 58 | module electrostatic_module
58   #define __FORTRAN90
59   #include "UseTheForce/DarkSide/fInteractionMap.h"
60   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
62  
63  
64    !! these prefactors convert the multipole interactions into kcal / mol
# Line 74 | Line 75 | module electrostatic_module
75    !! This unit is also known affectionately as an esu centi-barn.
76    real(kind=dp), parameter :: pre14 = 69.13373_dp
77  
78 <  !! variables to handle different summation methods for long-range electrostatics:
78 >  !! variables to handle different summation methods for long-range
79 >  !! electrostatics:
80    integer, save :: summationMethod = NONE
81 +  integer, save :: screeningMethod = UNDAMPED
82    logical, save :: summationMethodChecked = .false.
83    real(kind=DP), save :: defaultCutoff = 0.0_DP
84    real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85    logical, save :: haveDefaultCutoff = .false.
86    real(kind=DP), save :: dampingAlpha = 0.0_DP
87 +  real(kind=DP), save :: alpha2 = 0.0_DP
88    logical, save :: haveDampingAlpha = .false.
89    real(kind=DP), save :: dielectric = 1.0_DP
90    logical, save :: haveDielectric = .false.
87 –  real(kind=DP), save :: constERFC = 0.0_DP
91    real(kind=DP), save :: constEXP = 0.0_DP
92    real(kind=dp), save :: rcuti = 0.0_DP
93    real(kind=dp), save :: rcuti2 = 0.0_DP
# Line 97 | Line 100 | module electrostatic_module
100    real(kind=dp), save :: rrfsq = 1.0_DP
101    real(kind=dp), save :: preRF = 0.0_DP
102    real(kind=dp), save :: preRF2 = 0.0_DP
103 <
103 >  real(kind=dp), save :: f0 = 1.0_DP
104 >  real(kind=dp), save :: f1 = 1.0_DP
105 >  real(kind=dp), save :: f2 = 0.0_DP
106 >  real(kind=dp), save :: f0c = 1.0_DP
107 >  real(kind=dp), save :: f1c = 1.0_DP
108 >  real(kind=dp), save :: f2c = 0.0_DP
109 >
110   #ifdef __IFC
111   ! error function for ifc version > 7.
112    double precision, external :: derfc
113   #endif
114    
115    public :: setElectrostaticSummationMethod
116 +  public :: setScreeningMethod
117    public :: setElectrostaticCutoffRadius
118 <  public :: setDampedWolfAlpha
118 >  public :: setDampingAlpha
119    public :: setReactionFieldDielectric
120    public :: newElectrostaticType
121    public :: setCharge
# Line 146 | Line 156 | contains
156      summationMethod = the_ESM
157  
158    end subroutine setElectrostaticSummationMethod
159 +
160 +  subroutine setScreeningMethod(the_SM)
161 +    integer, intent(in) :: the_SM    
162 +    screeningMethod = the_SM
163 +  end subroutine setScreeningMethod
164  
165    subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
166      real(kind=dp), intent(in) :: thisRcut
# Line 156 | Line 171 | contains
171      haveDefaultCutoff = .true.
172    end subroutine setElectrostaticCutoffRadius
173  
174 <  subroutine setDampedWolfAlpha(thisAlpha)
174 >  subroutine setDampingAlpha(thisAlpha)
175      real(kind=dp), intent(in) :: thisAlpha
176      dampingAlpha = thisAlpha
177 +    alpha2 = dampingAlpha*dampingAlpha
178      haveDampingAlpha = .true.
179 <  end subroutine setDampedWolfAlpha
179 >  end subroutine setDampingAlpha
180    
181    subroutine setReactionFieldDielectric(thisDielectric)
182      real(kind=dp), intent(in) :: thisDielectric
# Line 389 | Line 405 | contains
405      rcuti3 = rcuti2*rcuti
406      rcuti4 = rcuti2*rcuti2
407  
408 <    if (summationMethod .eq. DAMPED_WOLF) then
408 >    if (screeningMethod .eq. DAMPED) then
409         if (.not.haveDampingAlpha) then
410            call handleError("checkSummationMethod", "no Damping Alpha set!")
411         endif
# Line 398 | Line 414 | contains
414            call handleError("checkSummationMethod", "no Default Cutoff set!")
415         endif
416  
417 <       constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
402 <       constERFC = derfc(dampingAlpha*defaultCutoff)
417 >       constEXP = exp(-alpha2*defaultCutoff*defaultCutoff)
418         invRootPi = 0.56418958354775628695d0
419 <       alphaPi = 2*dampingAlpha*invRootPi
420 <      
419 >       alphaPi = 2.0d0*dampingAlpha*invRootPi
420 >       f0c = derfc(dampingAlpha*defaultCutoff)
421 >       f1c = alphaPi*defaultCutoff*constEXP + f0c
422 >       f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2
423 >
424      endif
425  
426      if (summationMethod .eq. REACTION_FIELD) then
# Line 420 | Line 438 | contains
438      summationMethodChecked = .true.
439    end subroutine checkSummationMethod
440  
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)
441  
442 +  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
443 +       vpair, fpair, pot, eFrame, f, t, do_pot)
444 +
445      logical, intent(in) :: do_pot
446  
447      integer, intent(in) :: atom1, atom2
448      integer :: localError
449  
450 <    real(kind=dp), intent(in) :: rij, r2, sw
450 >    real(kind=dp), intent(in) :: rij, r2, sw, rcut
451      real(kind=dp), intent(in), dimension(3) :: d
452      real(kind=dp), intent(inout) :: vpair
453      real(kind=dp), intent(inout), dimension(3) :: fpair    
438 –    real(kind=dp), intent(inout), dimension(3) :: felec
454  
455      real( kind = dp ) :: pot
456      real( kind = dp ), dimension(9,nLocal) :: eFrame
457      real( kind = dp ), dimension(3,nLocal) :: f
458 +    real( kind = dp ), dimension(3,nLocal) :: felec
459      real( kind = dp ), dimension(3,nLocal) :: t
460  
461      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
# Line 457 | Line 473 | contains
473      real (kind=dp) :: cx_i, cy_i, cz_i
474      real (kind=dp) :: cx_j, cy_j, cz_j
475      real (kind=dp) :: cx2, cy2, cz2
476 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
476 >    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
477      real (kind=dp) :: riji, ri, ri2, ri3, ri4
478      real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
479      real (kind=dp) :: xhat, yhat, zhat
480      real (kind=dp) :: dudx, dudy, dudz
481      real (kind=dp) :: scale, sc2, bigR
482 <    real (kind=dp) :: varERFC, varEXP
483 <    real (kind=dp) :: limScale
482 >    real (kind=dp) :: varEXP
483 >    real (kind=dp) :: pot_term
484      real (kind=dp) :: preVal, rfVal
485  
486      if (.not.allocated(ElectrostaticMap)) then
# Line 484 | Line 500 | contains
500      me2 = atid(atom2)
501   #endif
502  
503 + !!$    if (rij .ge. defaultCutoff) then
504 + !!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
505 + !!$    endif
506 +
507      !! some variables we'll need independent of electrostatic type:
508  
509      riji = 1.0d0 / rij
# Line 626 | Line 646 | contains
646      if (i_is_Charge) then
647  
648         if (j_is_Charge) then
649 +          if (screeningMethod .eq. DAMPED) then
650 +             f0 = derfc(dampingAlpha*rij)
651 +             varEXP = exp(-alpha2*rij*rij)
652 +             f1 = alphaPi*rij*varEXP + f0
653 +          endif
654  
655 <          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
655 >          preVal = pre11 * q_i * q_j
656  
657 <          elseif (summationMethod .eq. DAMPED_WOLF) then
658 <             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
657 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
658 >             vterm = preVal * (riji*f0 - rcuti*f0c)
659              
660 <             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
661 <                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
662 <                  + alphaPi*constEXP*rcuti)) )
660 >             dudr  = -sw * preVal * riji * riji * f1
661 >  
662 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
663 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
664 >                  f1c*rcuti2*(rij-defaultCutoff) )
665              
666 <             dudx = dudx + dudr * xhat
667 <             dudy = dudy + dudr * yhat
654 <             dudz = dudz + dudr * zhat
655 <
666 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
667 >  
668            elseif (summationMethod .eq. REACTION_FIELD) then
657 –             preVal = pre11 * q_i * q_j
669               rfVal = preRF*rij*rij
670               vterm = preVal * ( riji + rfVal )
671              
661 –             vpair = vpair + vterm
662 –             epot = epot + sw*vterm
663 –            
672               dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
673 <            
666 <             dudx = dudx + dudr * xhat
667 <             dudy = dudy + dudr * yhat
668 <             dudz = dudz + dudr * zhat
669 <
673 >  
674            else
675 <             vterm = pre11 * q_i * q_j * riji
672 <             vpair = vpair + vterm
673 <             epot = epot + sw*vterm
675 >             vterm = preVal * riji*f0
676              
677 <             dudr  = - sw * vterm * riji
678 <            
677 <             dudx = dudx + dudr * xhat
678 <             dudy = dudy + dudr * yhat
679 <             dudz = dudz + dudr * zhat
680 <
677 >             dudr  = - sw * preVal * riji*riji*f1
678 >  
679            endif
680  
681 +          vpair = vpair + vterm
682 +          epot = epot + sw*vterm
683 +
684 +          dudx = dudx + dudr * xhat
685 +          dudy = dudy + dudr * yhat
686 +          dudz = dudz + dudr * zhat
687 +
688         endif
689  
690         if (j_is_Dipole) then
691  
692            pref = pre12 * q_i * mu_j
693  
694 <          if (summationMethod .eq. UNDAMPED_WOLF) then
690 <             ri2 = riji * riji
691 <             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
694 >          if (summationMethod .eq. REACTION_FIELD) then
695               ri2 = riji * riji
696               ri3 = ri2 * riji
697      
717 –             pref = pre12 * q_i * mu_j
698               vterm = - pref * ct_j * ( ri2 - preRF2*rij )
699               vpair = vpair + vterm
700               epot = epot + sw*vterm
# Line 747 | Line 727 | contains
727               ri3 = ri2 * ri
728               sc2 = scale * scale
729  
750 –             pref = pre12 * q_i * mu_j
730               vterm = - pref * ct_j * ri2 * scale
731               vpair = vpair + vterm
732               epot = epot + sw*vterm
# Line 775 | Line 754 | contains
754            cy2 = cy_j * cy_j
755            cz2 = cz_j * cz_j
756  
757 <          if (summationMethod .eq. UNDAMPED_WOLF) then
758 <             pref =  pre14 * q_i / 3.0_dp
759 <             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
760 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
761 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
762 <             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
784 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
785 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
786 <             vpair = vpair + ( vterm1 - vterm2 )
787 <             epot = epot + sw*( vterm1 - vterm2 )
788 <            
789 <             dudx = dudx - (5.0_dp * &
790 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
791 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
792 <                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
793 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
794 <                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
795 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
796 <                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
797 <             dudy = dudy - (5.0_dp * &
798 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
799 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
800 <                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
801 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
802 <                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
803 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
804 <                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
805 <             dudz = dudz - (5.0_dp * &
806 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
807 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
808 <                  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)
757 >          pref =  pre14 * q_i / 3.0_dp
758 >          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
759 >               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
760 >               qzz_j * (3.0_dp*cz2 - 1.0_dp))
761 >          vpair = vpair + vterm
762 >          epot = epot + sw*vterm
763            
764 <          endif
764 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
765 >               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
766 >               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) )
776 >          
777 >          dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
778 >          dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
779 >          dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
780 >          
781 >          duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
782 >          duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
783 >          duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
784 >          
785 >          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 >          
789         endif
790      endif
791 <
791 >    
792      if (i_is_Dipole) then
793  
794         if (j_is_Charge) then
795            
796            pref = pre12 * q_j * mu_i
797            
798 <          if (summationMethod .eq. UNDAMPED_WOLF) then
798 >          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 <             pref = pre12 * q_j * mu_i
816 <             vterm = pref * ct_i * (ri2 - rcuti2)
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*( uz_i(1) - 3.0d0*ct_i*xhat) &
825 <                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
826 <             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 ) )
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*( ri2*xhat - d(1)*rcuti3 )
829 <             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
830 <             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
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
831  
832            elseif (summationMethod .eq. REACTION_FIELD) then
833               ri2 = riji * riji
834               ri3 = ri2 * riji
835  
902 –             pref = pre12 * q_j * mu_i
836               vterm = pref * ct_i * ( ri2 - preRF2*rij )
837               vpair = vpair + vterm
838               epot = epot + sw*vterm
# Line 929 | Line 862 | contains
862               ri3 = ri2 * ri
863               sc2 = scale * scale
864  
932 –             pref = pre12 * q_j * mu_i
865               vterm = pref * ct_i * ri2 * scale
866               vpair = vpair + vterm
867               epot = epot + sw*vterm
# Line 945 | Line 877 | contains
877         endif
878        
879         if (j_is_Dipole) then
880 <
949 <          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))
880 >          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
881            
882 <          elseif (summationMethod .eq. DAMPED_WOLF) then
883 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
884 <            
885 <             ri2 = riji * riji
886 <             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)
882 >          ri2 = riji * riji
883 >          ri3 = ri2 * riji
884 >          ri4 = ri2 * ri2
885 >          
886 >          pref = pre22 * mu_i * mu_j
887  
888 <             ri2 = riji * riji
1017 <             ri3 = ri2 * riji
1018 <             ri4 = ri2 * ri2
1019 <
1020 <             pref = pre22 * mu_i * mu_j
1021 <              
888 >          if (summationMethod .eq. REACTION_FIELD) then
889               vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
890                    preRF2*ct_ij )
891               vpair = vpair + vterm
# Line 1066 | Line 933 | contains
933                  endif
934               endif
935              
1069 –             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1070 –            
1071 –             ri2 = ri * ri
1072 –             ri3 = ri2 * ri
1073 –             ri4 = ri2 * ri2
936               sc2 = scale * scale
937 <            
1076 <             pref = pre22 * mu_i * mu_j
937 >
938               vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
939               vpair = vpair + vterm
940               epot = epot + sw*vterm
# Line 1106 | Line 967 | contains
967  
968      if (i_is_Quadrupole) then
969         if (j_is_Charge) then
1109 –
970            ri2 = riji * riji
971            ri3 = ri2 * riji
972            ri4 = ri2 * ri2
# Line 1114 | Line 974 | contains
974            cy2 = cy_i * cy_i
975            cz2 = cz_i * cz_i
976  
977 <          if (summationMethod .eq. UNDAMPED_WOLF) then
978 <             pref = pre14 * q_j / 3.0_dp
979 <             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
980 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
981 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
982 <             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
983 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
984 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
985 <             vpair = vpair + ( vterm1 - vterm2 )
986 <             epot = epot + sw*( vterm1 - vterm2 )
987 <            
988 <             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
989 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
990 <                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
991 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
992 <                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
993 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
994 <                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
995 <             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
996 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
997 <                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
998 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
999 <                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1000 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1001 <                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1002 <             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1003 <                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1004 <                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1005 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1006 <                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1007 <                  (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)))
977 >          pref = pre14 * q_j / 3.0_dp
978 >          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
979 >               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
980 >               qzz_i * (3.0_dp*cz2 - 1.0_dp))
981 >          vpair = vpair + vterm
982 >          epot = epot + sw*vterm
983 >          
984 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
985 >               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
986 >               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) )
996 >          
997 >          dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
998 >          dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
999 >          dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1000 >          
1001 >          duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1002 >          duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1003 >          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  
1171 –          else
1172 –             pref = pre14 * q_j / 3.0_dp
1173 –             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1174 –                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1175 –                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1176 –             vpair = vpair + vterm
1177 –             epot = epot + sw*vterm
1178 –            
1179 –             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1180 –                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1181 –                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1182 –                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1183 –             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1184 –                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1185 –                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1186 –                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1187 –             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1188 –                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1189 –                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1190 –                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1191 –            
1192 –             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1193 –             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1194 –             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1195 –            
1196 –             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1197 –             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1198 –             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1199 –            
1200 –             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1201 –             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1202 –             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1203 –          endif
1009         endif
1010      endif
1011  
# Line 1361 | Line 1166 | contains
1166            
1167         endif
1168  
1169 <    elseif (summationMethod .eq. UNDAMPED_WOLF) then
1170 <       if (ElectrostaticMap(atid1)%is_Charge) then
1366 <          c1 = getCharge(atid1)
1367 <          
1368 <          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1369 <       endif
1370 <      
1371 <    elseif (summationMethod .eq. DAMPED_WOLF) then
1169 >    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1170 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1171         if (ElectrostaticMap(atid1)%is_Charge) then
1172            c1 = getCharge(atid1)
1173            
1174 <          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1175 <               dampingAlpha*invRootPi) * c1 * c1      
1174 >          if (screeningMethod .eq. DAMPED) then
1175 >             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1176 >                  dampingAlpha*invRootPi) * c1 * c1    
1177 >            
1178 >          else            
1179 >             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1180 >            
1181 >          endif
1182         endif
1183      endif
1184      

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