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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2399 by chrisfen, Wed Oct 26 23:31:40 2005 UTC vs.
Revision 2439 by chrisfen, Tue Nov 15 19:42:22 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
89 –  logical, save :: haveDWAconstants = .false.
92    real(kind=dp), save :: rcuti = 0.0_DP
93    real(kind=dp), save :: rcuti2 = 0.0_DP
94    real(kind=dp), save :: rcuti3 = 0.0_DP
# Line 98 | 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 <  logical, save :: preRFCalculated = .false.
104 <
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
112 –  public :: setReactionFieldPrefactor
120    public :: newElectrostaticType
121    public :: setCharge
122    public :: setDipoleMoment
# Line 119 | Line 126 | module electrostatic_module
126    public :: getCharge
127    public :: getDipoleMoment
128    public :: destroyElectrostaticTypes
129 <  public :: rf_self_self
129 >  public :: self_self
130    public :: rf_self_excludes
131  
132    type :: Electrostatic
# Line 150 | Line 157 | contains
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
167      real(kind=dp), intent(in) :: thisRsw
# Line 159 | 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 171 | Line 184 | contains
184      haveDielectric = .true.
185    end subroutine setReactionFieldDielectric
186  
174 –  subroutine setReactionFieldPrefactor
175 –    if (haveDefaultCutoff .and. haveDielectric) then
176 –       defaultCutoff2 = defaultCutoff*defaultCutoff
177 –       preRF = (dielectric-1.0d0) / &
178 –            ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
179 –       preRF2 = 2.0d0*preRF
180 –       preRFCalculated = .true.
181 –    else if (.not.haveDefaultCutoff) then
182 –       call handleError("setReactionFieldPrefactor", "Default cutoff not set")
183 –    else
184 –       call handleError("setReactionFieldPrefactor", "Dielectric not set")
185 –    endif
186 –  end subroutine setReactionFieldPrefactor
187 –
187    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
188         is_SplitDipole, is_Quadrupole, is_Tap, status)
189  
# Line 406 | Line 405 | contains
405      rcuti3 = rcuti2*rcuti
406      rcuti4 = rcuti2*rcuti2
407  
408 <    if (summationMethod .eq. DAMPED_WOLF) then
409 <       if (.not.haveDWAconstants) then
410 <          
412 <          if (.not.haveDampingAlpha) then
413 <             call handleError("checkSummationMethod", "no Damping Alpha set!")
414 <          endif
415 <          
416 <          if (.not.haveDefaultCutoff) then
417 <             call handleError("checkSummationMethod", "no Default Cutoff set!")
418 <          endif
419 <
420 <          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
421 <          constERFC = derfc(dampingAlpha*defaultCutoff)
422 <          invRootPi = 0.56418958354775628695d0
423 <          alphaPi = 2*dampingAlpha*invRootPi
424 <  
425 <          haveDWAconstants = .true.
408 >    if (screeningMethod .eq. DAMPED) then
409 >       if (.not.haveDampingAlpha) then
410 >          call handleError("checkSummationMethod", "no Damping Alpha set!")
411         endif
412 +      
413 +       if (.not.haveDefaultCutoff) then
414 +          call handleError("checkSummationMethod", "no Default Cutoff set!")
415 +       endif
416 +
417 +       constEXP = exp(-alpha2*defaultCutoff*defaultCutoff)
418 +       invRootPi = 0.56418958354775628695d0
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
427 <       if (.not.haveDielectric) then
428 <          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
427 >       if (haveDielectric) then
428 >          defaultCutoff2 = defaultCutoff*defaultCutoff
429 >          preRF = (dielectric-1.0d0) / &
430 >               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
431 >          preRF2 = 2.0d0*preRF
432 >       else
433 >          call handleError("checkSummationMethod", "Dielectric not set")
434         endif
435 +      
436      endif
437  
438      summationMethodChecked = .true.
439    end subroutine checkSummationMethod
440  
441  
439 –
442    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
443 <       vpair, fpair, pot, eFrame, f, t, do_pot, indirect_only)
443 >       vpair, fpair, pot, eFrame, f, t, do_pot)
444  
445 <    logical, intent(in) :: do_pot, indirect_only
445 >    logical, intent(in) :: do_pot
446  
447      integer, intent(in) :: atom1, atom2
448      integer :: localError
# Line 448 | Line 450 | contains
450      real(kind=dp), intent(in) :: rij, r2, sw
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
453 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
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 470 | 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 489 | Line 492 | contains
492         call checkSummationMethod()
493      endif
494  
492 –    if (.not.preRFCalculated) then
493 –       call setReactionFieldPrefactor()
494 –    endif
495 –
495   #ifdef IS_MPI
496      me1 = atid_Row(atom1)
497      me2 = atid_Col(atom2)
# Line 501 | 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 643 | 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
648 <             vterm = pre11 * q_i * q_j * (riji - rcuti)
649 <             vpair = vpair + vterm
650 <             epot = epot + sw*vterm
651 <            
652 <             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji
653 <            
654 <             dudx = dudx + dudr * d(1)
655 <             dudy = dudy + dudr * d(2)
656 <             dudz = dudz + dudr * d(3)
655 >          preVal = pre11 * q_i * q_j
656  
657 <          elseif (summationMethod .eq. DAMPED_WOLF) then
658 <             varERFC = derfc(dampingAlpha*rij)
660 <             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
661 <             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
662 <             vpair = vpair + vterm
663 <             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 * ( riji*((varERFC*riji*riji &
661 <                                                  + alphaPi*varEXP) &
662 <                                                 - (constERFC*rcuti2 &
663 <                                                    + alphaPi*constEXP)) )
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 * d(1)
667 <             dudy = dudy + dudr * d(2)
672 <             dudz = dudz + dudr * d(3)
673 <
666 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
667 >  
668            elseif (summationMethod .eq. REACTION_FIELD) then
675 –             preVal = pre11 * q_i * q_j
669               rfVal = preRF*rij*rij
670               vterm = preVal * ( riji + rfVal )
671              
679 –             vpair = vpair + vterm
680 –             epot = epot + sw*vterm
681 –            
672               dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
673 <            
684 <             dudx = dudx + dudr * xhat
685 <             dudy = dudy + dudr * yhat
686 <             dudz = dudz + dudr * zhat
687 <
673 >  
674            else
675 <             vterm = pre11 * q_i * q_j * riji
690 <             vpair = vpair + vterm
691 <             epot = epot + sw*vterm
675 >             vterm = preVal * riji*f0
676              
677 <             dudr  = - sw * vterm * riji
678 <            
695 <             dudx = dudx + dudr * xhat
696 <             dudy = dudy + dudr * yhat
697 <             dudz = dudz + dudr * zhat
698 <
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
694 >          if (summationMethod .eq. REACTION_FIELD) then
695               ri2 = riji * riji
696               ri3 = ri2 * riji
710 –
711 –             pref = pre12 * q_i * mu_j
712 –             vterm = - pref * ct_j * (ri2 - rcuti2)
713 –             vpair = vpair + vterm
714 –             epot = epot + sw*vterm
715 –            
716 –             !! this has a + sign in the () because the rij vector is
717 –             !! r_j - r_i and the charge-dipole potential takes the origin
718 –             !! as the point dipole, which is atom j in this case.
719 –            
720 –             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
721 –                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
722 –             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
723 –                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
724 –             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
725 –                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
726 –            
727 –             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
728 –             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
729 –             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
730 –
731 –          elseif (summationMethod .eq. REACTION_FIELD) then
732 –             ri2 = riji * riji
733 –             ri3 = ri2 * riji
697      
735 –             pref = pre12 * q_i * mu_j
698               vterm = - pref * ct_j * ( ri2 - preRF2*rij )
699               vpair = vpair + vterm
700               epot = epot + sw*vterm
# Line 765 | Line 727 | contains
727               ri3 = ri2 * ri
728               sc2 = scale * scale
729  
768 –             pref = pre12 * q_i * mu_j
730               vterm = - pref * ct_j * ri2 * scale
731               vpair = vpair + vterm
732               epot = epot + sw*vterm
# Line 793 | 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) + &
802 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
803 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
804 <             vpair = vpair + ( vterm1 - vterm2 )
805 <             epot = epot + sw*( vterm1 - vterm2 )
806 <            
807 <             dudx = dudx - (5.0_dp * &
808 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
809 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
810 <                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
811 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
812 <                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
813 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
814 <                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
815 <             dudy = dudy - (5.0_dp * &
816 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
817 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
818 <                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
819 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
820 <                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
821 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
822 <                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
823 <             dudz = dudz - (5.0_dp * &
824 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
825 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
826 <                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
827 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
828 <                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
829 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
830 <                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
831 <            
832 <             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
833 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
834 <             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
835 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
836 <             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
837 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
838 <            
839 <             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
840 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
841 <             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
842 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
843 <             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
844 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
845 <            
846 <             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
847 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
848 <             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
849 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
850 <             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
851 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
852 <        
853 <          else
854 <             pref =  pre14 * q_i / 3.0_dp
855 <             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
856 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
857 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
858 <             vpair = vpair + vterm
859 <             epot = epot + sw*vterm
860 <            
861 <             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
862 <                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
863 <                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
864 <                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
865 <             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
866 <                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
867 <                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
868 <                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
869 <             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
870 <                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
871 <                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
872 <                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
873 <            
874 <             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
875 <             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
876 <             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
877 <            
878 <             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
879 <             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
880 <             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
881 <            
882 <             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
883 <             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
884 <             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 <             pref = pre12 * q_j * mu_i
803 <             vterm = pref * ct_i * (ri2 - rcuti2)
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 <                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
809 <             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
908 <                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
909 <             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
910 <                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
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*( ri2*xhat - d(1)*rcuti3 )
812 <             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
813 <             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
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
831 +
832            elseif (summationMethod .eq. REACTION_FIELD) then
833               ri2 = riji * riji
834               ri3 = ri2 * riji
835  
920 –             pref = pre12 * q_j * mu_i
836               vterm = pref * ct_i * ( ri2 - preRF2*rij )
837               vpair = vpair + vterm
838               epot = epot + sw*vterm
# Line 947 | Line 862 | contains
862               ri3 = ri2 * ri
863               sc2 = scale * scale
864  
950 –             pref = pre12 * q_j * mu_i
865               vterm = pref * ct_i * ri2 * scale
866               vpair = vpair + vterm
867               epot = epot + sw*vterm
# Line 963 | Line 877 | contains
877         endif
878        
879         if (j_is_Dipole) then
880 +          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
881 +          
882 +          ri2 = riji * riji
883 +          ri3 = ri2 * riji
884 +          ri4 = ri2 * ri2
885 +          
886 +          pref = pre22 * mu_i * mu_j
887  
888 <          if (summationMethod .eq. UNDAMPED_WOLF) then
968 <             ri2 = riji * riji
969 <             ri3 = ri2 * riji
970 <             ri4 = ri2 * ri2
971 <
972 <             pref = pre22 * mu_i * mu_j
973 <             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
974 <             vpair = vpair + vterm
975 <             epot = epot + sw*vterm
976 <            
977 <             a1 = 5.0d0 * ct_i * ct_j - ct_ij
978 <            
979 <             dudx = dudx + sw*pref*3.0d0*ri4 &
980 <                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
981 <                         - sw*pref*3.0d0*rcuti4 &
982 <                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
983 <             dudy = dudy + sw*pref*3.0d0*ri4 &
984 <                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
985 <                         - sw*pref*3.0d0*rcuti4 &
986 <                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
987 <             dudz = dudz + sw*pref*3.0d0*ri4 &
988 <                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
989 <                         - sw*pref*3.0d0*rcuti4 &
990 <                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
991 <            
992 <             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
993 <                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
994 <             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
995 <                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
996 <             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
997 <                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
998 <             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
999 <                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
1000 <             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1001 <                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
1002 <             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1003 <                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
1004 <
1005 <         elseif (summationMethod .eq. REACTION_FIELD) then
1006 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1007 <
1008 <             ri2 = riji * riji
1009 <             ri3 = ri2 * riji
1010 <             ri4 = ri2 * ri2
1011 <
1012 <             pref = pre22 * mu_i * mu_j
1013 <              
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 1058 | Line 933 | contains
933                  endif
934               endif
935              
1061 –             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1062 –            
1063 –             ri2 = ri * ri
1064 –             ri3 = ri2 * ri
1065 –             ri4 = ri2 * ri2
936               sc2 = scale * scale
937 <            
1068 <             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 1098 | Line 967 | contains
967  
968      if (i_is_Quadrupole) then
969         if (j_is_Charge) then
1101 –
970            ri2 = riji * riji
971            ri3 = ri2 * riji
972            ri4 = ri2 * ri2
# Line 1106 | 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)) - &
1140 <                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1141 <            
1142 <             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1143 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1144 <             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1145 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1146 <             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1147 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1148 <            
1149 <             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1150 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1151 <             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1152 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1153 <             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1154 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1155 <            
1156 <             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1157 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1158 <             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1159 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1160 <             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1161 <                  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  
1163 –          else
1164 –             pref = pre14 * q_j / 3.0_dp
1165 –             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1166 –                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1167 –                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1168 –             vpair = vpair + vterm
1169 –             epot = epot + sw*vterm
1170 –            
1171 –             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1172 –                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1173 –                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1174 –                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1175 –             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1176 –                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1177 –                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1178 –                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1179 –             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1180 –                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1181 –                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1182 –                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1183 –            
1184 –             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1185 –             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1186 –             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1187 –            
1188 –             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1189 –             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1190 –             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1191 –            
1192 –             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1193 –             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1194 –             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1195 –          endif
1009         endif
1010      endif
1011  
# Line 1311 | Line 1124 | contains
1124  
1125    end subroutine destroyElectrostaticTypes
1126  
1127 <  subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot)
1127 >  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1128      logical, intent(in) :: do_pot
1129      integer, intent(in) :: atom1
1130      integer :: atid1
1131      real(kind=dp), dimension(9,nLocal) :: eFrame
1132      real(kind=dp), dimension(3,nLocal) :: t
1133 <    real(kind=dp) :: mu1
1134 <    real(kind=dp) :: preVal, epot, rfpot
1133 >    real(kind=dp) :: mu1, c1
1134 >    real(kind=dp) :: preVal, epot, mypot
1135      real(kind=dp) :: eix, eiy, eiz
1136  
1324 –    if (.not.preRFCalculated) then
1325 –       call setReactionFieldPrefactor()
1326 –    endif
1327 –
1137      ! this is a local only array, so we use the local atom type id's:
1138      atid1 = atid(atom1)
1139 +
1140 +    if (.not.summationMethodChecked) then
1141 +       call checkSummationMethod()
1142 +    endif
1143      
1144 <    if (ElectrostaticMap(atid1)%is_Dipole) then
1145 <       mu1 = getDipoleMoment(atid1)
1146 <      
1147 <       preVal = pre22 * preRF2 * mu1*mu1
1148 <       rfpot = rfpot - 0.5d0*preVal
1149 <      
1150 <       ! The self-correction term adds into the reaction field vector
1151 <      
1152 <       eix = preVal * eFrame(3,atom1)
1153 <       eiy = preVal * eFrame(6,atom1)
1154 <       eiz = preVal * eFrame(9,atom1)
1155 <      
1156 <       ! once again, this is self-self, so only the local arrays are needed
1157 <       ! even for MPI jobs:
1158 <      
1159 <       t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1160 <            eFrame(9,atom1)*eiy
1161 <       t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1162 <            eFrame(3,atom1)*eiz
1163 <       t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1164 <            eFrame(6,atom1)*eix
1165 <      
1144 >    if (summationMethod .eq. REACTION_FIELD) then
1145 >       if (ElectrostaticMap(atid1)%is_Dipole) then
1146 >          mu1 = getDipoleMoment(atid1)
1147 >          
1148 >          preVal = pre22 * preRF2 * mu1*mu1
1149 >          mypot = mypot - 0.5d0*preVal
1150 >          
1151 >          ! The self-correction term adds into the reaction field vector
1152 >          
1153 >          eix = preVal * eFrame(3,atom1)
1154 >          eiy = preVal * eFrame(6,atom1)
1155 >          eiz = preVal * eFrame(9,atom1)
1156 >          
1157 >          ! once again, this is self-self, so only the local arrays are needed
1158 >          ! even for MPI jobs:
1159 >          
1160 >          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1161 >               eFrame(9,atom1)*eiy
1162 >          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1163 >               eFrame(3,atom1)*eiz
1164 >          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1165 >               eFrame(6,atom1)*eix
1166 >          
1167 >       endif
1168 >
1169 >    elseif (summationMethod .eq. SHIFTED_FORCE) then
1170 >       if (ElectrostaticMap(atid1)%is_Charge) then
1171 >          c1 = getCharge(atid1)
1172 >          
1173 >          if (screeningMethod .eq. DAMPED) then
1174 >             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1175 >                  dampingAlpha*invRootPi) * c1 * c1    
1176 >            
1177 >          else            
1178 >             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1179 >            
1180 >          endif
1181 >       endif
1182      endif
1183      
1184      return
1185 <  end subroutine rf_self_self
1185 >  end subroutine self_self
1186  
1187 <  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, rfpot, &
1187 >  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1188         f, t, do_pot)
1189      logical, intent(in) :: do_pot
1190      integer, intent(in) :: atom1
# Line 1379 | Line 1208 | contains
1208      real(kind=dp) :: xhat, yhat, zhat
1209      real(kind=dp) :: ct_i, ct_j
1210      real(kind=dp) :: ri2, ri3, riji, vterm
1211 <    real(kind=dp) :: pref, preVal, rfVal, rfpot
1211 >    real(kind=dp) :: pref, preVal, rfVal, myPot
1212      real(kind=dp) :: dudx, dudy, dudz, dudr
1213  
1214 <    if (.not.preRFCalculated) then
1215 <       call setReactionFieldPrefactor()
1214 >    if (.not.summationMethodChecked) then
1215 >       call checkSummationMethod()
1216      endif
1217  
1218      dudx = 0.0d0
# Line 1411 | Line 1240 | contains
1240         preVal = pre11 * q_i * q_j
1241         rfVal = preRF*rij*rij
1242         vterm = preVal * rfVal
1414 –
1415 –       rfpot = rfpot + sw*vterm
1243        
1244 +       myPot = myPot + sw*vterm
1245 +      
1246         dudr  = sw*preVal * 2.0d0*rfVal*riji
1247 <              
1247 >      
1248         dudx = dudx + dudr * xhat
1249         dudy = dudy + dudr * yhat
1250         dudz = dudz + dudr * zhat
1251 <
1251 >      
1252      elseif (i_is_Charge.and.j_is_Dipole) then
1253         q_i = ElectrostaticMap(atid1)%charge
1254         mu_j = ElectrostaticMap(atid2)%dipole_moment
# Line 1427 | Line 1256 | contains
1256         uz_j(2) = eFrame(6,atom2)
1257         uz_j(3) = eFrame(9,atom2)
1258         ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1259 <
1259 >      
1260         ri2 = riji * riji
1261         ri3 = ri2 * riji
1262        
1263         pref = pre12 * q_i * mu_j
1264         vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1265 <       rfpot = rfpot + sw*vterm
1266 <
1267 <       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) - preRF2*uz_j(1) )
1268 <       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) - preRF2*uz_j(2) )
1269 <       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) - preRF2*uz_j(3) )
1270 <
1265 >       myPot = myPot + sw*vterm
1266 >      
1267 >       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1268 >            - preRF2*uz_j(1) )
1269 >       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1270 >            - preRF2*uz_j(2) )
1271 >       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1272 >            - preRF2*uz_j(3) )
1273 >      
1274         duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1275         duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1276         duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1277 <              
1277 >      
1278      elseif (i_is_Dipole.and.j_is_Charge) then
1279         mu_i = ElectrostaticMap(atid1)%dipole_moment
1280         q_j = ElectrostaticMap(atid2)%charge
# Line 1450 | Line 1282 | contains
1282         uz_i(2) = eFrame(6,atom1)
1283         uz_i(3) = eFrame(9,atom1)
1284         ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1285 <
1285 >      
1286         ri2 = riji * riji
1287         ri3 = ri2 * riji
1288        
1289         pref = pre12 * q_j * mu_i
1290         vterm = pref * ct_i * ( ri2 - preRF2*rij )
1291 <       rfpot = rfpot + sw*vterm
1291 >       myPot = myPot + sw*vterm
1292        
1293 <       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) - preRF2*uz_i(1) )
1294 <       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) - preRF2*uz_i(2) )
1295 <       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) - preRF2*uz_i(3) )
1293 >       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1294 >            - preRF2*uz_i(1) )
1295 >       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1296 >            - preRF2*uz_i(2) )
1297 >       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1298 >            - preRF2*uz_i(3) )
1299        
1300         duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1301         duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1302         duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1303        
1304      endif
1305 <    
1306 <    ! accumulate the forces and torques resulting from the RF self term
1305 >      
1306 >
1307 >    ! accumulate the forces and torques resulting from the self term
1308      f(1,atom1) = f(1,atom1) + dudx
1309      f(2,atom1) = f(2,atom1) + dudy
1310      f(3,atom1) = f(3,atom1) + dudz

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