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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2395 by chrisfen, Mon Oct 24 14:06:36 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
133       integer :: c_ident
# Line 148 | 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 158 | 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 170 | Line 184 | contains
184      haveDielectric = .true.
185    end subroutine setReactionFieldDielectric
186  
173 –  subroutine setReactionFieldPrefactor
174 –    if (haveDefaultCutoff .and. haveDielectric) then
175 –       defaultCutoff2 = defaultCutoff*defaultCutoff
176 –       preRF = (dielectric-1.0d0) / &
177 –            ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
178 –       preRF2 = 2.0d0*preRF
179 –       preRFCalculated = .true.
180 –    else if (.not.haveDefaultCutoff) then
181 –       call handleError("setReactionFieldPrefactor", "Default cutoff not set")
182 –    else
183 –       call handleError("setReactionFieldPrefactor", "Dielectric not set")
184 –    endif
185 –  end subroutine setReactionFieldPrefactor
186 –
187    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
188         is_SplitDipole, is_Quadrupole, is_Tap, status)
189  
# Line 405 | 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 <          
411 <          if (.not.haveDampingAlpha) then
412 <             call handleError("checkSummationMethod", "no Damping Alpha set!")
413 <          endif
414 <          
415 <          if (.not.haveDefaultCutoff) then
416 <             call handleError("checkSummationMethod", "no Default Cutoff set!")
417 <          endif
418 <
419 <          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
420 <          constERFC = derfc(dampingAlpha*defaultCutoff)
421 <          invRootPi = 0.56418958354775628695d0
422 <          alphaPi = 2*dampingAlpha*invRootPi
423 <  
424 <          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  
438 –
442    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
443         vpair, fpair, pot, eFrame, f, t, do_pot)
444  
# Line 447 | 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 469 | 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 488 | Line 492 | contains
492         call checkSummationMethod()
493      endif
494  
491 –    if (.not.preRFCalculated) then
492 –       call setReactionFieldPrefactor()
493 –    endif
494 –
495   #ifdef IS_MPI
496      me1 = atid_Row(atom1)
497      me2 = atid_Col(atom2)
# Line 499 | Line 499 | contains
499      me1 = atid(atom1)
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  
# Line 642 | 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
647 <             vterm = pre11 * q_i * q_j * (riji - rcuti)
648 <             vpair = vpair + vterm
649 <             epot = epot + sw*vterm
650 <            
651 <             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)*riji
652 <            
653 <             dudx = dudx + dudr * d(1)
654 <             dudy = dudy + dudr * d(2)
655 <             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)
659 <             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
660 <             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
661 <             vpair = vpair + vterm
662 <             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)
671 <             dudz = dudz + dudr * d(3)
672 <
666 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
667 >  
668            elseif (summationMethod .eq. REACTION_FIELD) then
674 –             preVal = pre11 * q_i * q_j
669               rfVal = preRF*rij*rij
670               vterm = preVal * ( riji + rfVal )
677 –             vpair = vpair + vterm
678 –             epot = epot + sw*vterm
671              
672               dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
673 <            
682 <             dudx = dudx + dudr * xhat
683 <             dudy = dudy + dudr * yhat
684 <             dudz = dudz + dudr * zhat
685 <
673 >  
674            else
675 <             vterm = pre11 * q_i * q_j * riji
688 <             vpair = vpair + vterm
689 <             epot = epot + sw*vterm
675 >             vterm = preVal * riji*f0
676              
677 <             dudr  = - sw * vterm * riji
678 <            
693 <             dudx = dudx + dudr * xhat
694 <             dudy = dudy + dudr * yhat
695 <             dudz = dudz + dudr * zhat
696 <
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
708 –
709 –             pref = pre12 * q_i * mu_j
710 –             vterm = - pref * ct_j * (ri2 - rcuti2)
711 –             vpair = vpair + vterm
712 –             epot = epot + sw*vterm
713 –            
714 –             !! this has a + sign in the () because the rij vector is
715 –             !! r_j - r_i and the charge-dipole potential takes the origin
716 –             !! as the point dipole, which is atom j in this case.
717 –            
718 –             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
719 –                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
720 –             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
721 –                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
722 –             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
723 –                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
724 –            
725 –             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
726 –             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
727 –             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
728 –
729 –          elseif (summationMethod .eq. REACTION_FIELD) then
730 –             ri2 = ri * ri
731 –             ri3 = ri2 * ri
697      
733 –             pref = pre12 * q_i * mu_j
698               vterm = - pref * ct_j * ( ri2 - preRF2*rij )
699               vpair = vpair + vterm
700               epot = epot + sw*vterm
# Line 763 | Line 727 | contains
727               ri3 = ri2 * ri
728               sc2 = scale * scale
729  
766 –             pref = pre12 * q_i * mu_j
730               vterm = - pref * ct_j * ri2 * scale
731               vpair = vpair + vterm
732               epot = epot + sw*vterm
# Line 791 | 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) + &
800 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
801 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
802 <             vpair = vpair + ( vterm1 - vterm2 )
803 <             epot = epot + sw*( vterm1 - vterm2 )
804 <            
805 <             dudx = dudx - (5.0_dp * &
806 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
807 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
808 <                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
809 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
810 <                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
811 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
812 <                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
813 <             dudy = dudy - (5.0_dp * &
814 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
815 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
816 <                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
817 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
818 <                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
819 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
820 <                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
821 <             dudz = dudz - (5.0_dp * &
822 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
823 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
824 <                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
825 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
826 <                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
827 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
828 <                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
829 <            
830 <             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
831 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
832 <             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
833 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
834 <             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
835 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
836 <            
837 <             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
838 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
839 <             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
840 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
841 <             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
842 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
843 <            
844 <             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
845 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
846 <             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
847 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
848 <             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
849 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
850 <        
851 <          else
852 <             pref =  pre14 * q_i / 3.0_dp
853 <             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
854 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
855 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
856 <             vpair = vpair + vterm
857 <             epot = epot + sw*vterm
858 <            
859 <             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
860 <                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
861 <                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
862 <                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
863 <             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
864 <                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
865 <                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
866 <                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
867 <             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
868 <                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
869 <                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
870 <                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
871 <            
872 <             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
873 <             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
874 <             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
875 <            
876 <             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
877 <             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
878 <             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
879 <            
880 <             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
881 <             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
882 <             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 <             !! this has a + sign in the () because the rij vector is
808 <             !! r_j - r_i and the charge-dipole potential takes the origin
809 <             !! as the point dipole, which is atom j in this case.
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 <             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
812 <                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
813 <             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
814 <                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
815 <             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
816 <                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
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 <             duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
825 <             duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
826 <             duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
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 = ri * ri
834 <             ri3 = ri2 * ri
833 >             ri2 = riji * riji
834 >             ri3 = ri2 * riji
835  
836 <             pref = pre12 * q_j * mu_i
923 <             vterm = pref * ct_i * ( ri2 - preRF*rij )
836 >             vterm = pref * ct_i * ( ri2 - preRF2*rij )
837               vpair = vpair + vterm
838               epot = epot + sw*vterm
839              
840 <             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0*ct_i*xhat - &
841 <                                             preRF*uz_i(1) )
842 <             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0*ct_i*yhat - &
843 <                                             preRF*uz_i(2) )
844 <             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0*ct_i*zhat - &
845 <                                             preRF*uz_i(3) )
840 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
841 >                  preRF2*uz_i(1) )
842 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
843 >                  preRF2*uz_i(2) )
844 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
845 >                  preRF2*uz_i(3) )
846              
847 <             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF*rij )
848 <             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF*rij )
849 <             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF*rij )
847 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
848 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
849 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
850  
851            else
852               if (i_is_SplitDipole) then
# Line 949 | Line 862 | contains
862               ri3 = ri2 * ri
863               sc2 = scale * scale
864  
952 –             pref = pre12 * q_j * mu_i
865               vterm = pref * ct_i * ri2 * scale
866               vpair = vpair + vterm
867               epot = epot + sw*vterm
# Line 965 | 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
970 <             ri2 = riji * riji
971 <             ri3 = ri2 * riji
972 <             ri4 = ri2 * ri2
973 <
974 <             pref = pre22 * mu_i * mu_j
975 <             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
976 <             vpair = vpair + vterm
977 <             epot = epot + sw*vterm
978 <            
979 <             a1 = 5.0d0 * ct_i * ct_j - ct_ij
980 <            
981 <             dudx = dudx + sw*pref*3.0d0*ri4 &
982 <                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
983 <                         - sw*pref*3.0d0*rcuti4 &
984 <                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
985 <             dudy = dudy + sw*pref*3.0d0*ri4 &
986 <                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
987 <                         - sw*pref*3.0d0*rcuti4 &
988 <                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
989 <             dudz = dudz + sw*pref*3.0d0*ri4 &
990 <                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
991 <                         - sw*pref*3.0d0*rcuti4 &
992 <                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
993 <            
994 <             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
995 <                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
996 <             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
997 <                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
998 <             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
999 <                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
1000 <             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1001 <                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
1002 <             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1003 <                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
1004 <             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1005 <                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
1006 <
1007 <         elseif (summationMethod .eq. REACTION_FIELD) then
1008 <             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1009 <
1010 <             ri2 = riji * riji
1011 <             ri3 = ri2 * riji
1012 <             ri4 = ri2 * ri2
1013 <
1014 <             pref = pre22 * mu_i * mu_j
1015 <              
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 1060 | Line 933 | contains
933                  endif
934               endif
935              
1063 –             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1064 –            
1065 –             ri2 = ri * ri
1066 –             ri3 = ri2 * ri
1067 –             ri4 = ri2 * ri2
936               sc2 = scale * scale
937 <            
1070 <             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 1100 | Line 967 | contains
967  
968      if (i_is_Quadrupole) then
969         if (j_is_Charge) then
1103 –
970            ri2 = riji * riji
971            ri3 = ri2 * riji
972            ri4 = ri2 * ri2
# Line 1108 | 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)) - &
1142 <                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1143 <            
1144 <             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1145 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1146 <             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1147 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1148 <             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1149 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1150 <            
1151 <             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1152 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1153 <             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1154 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1155 <             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1156 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1157 <            
1158 <             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1159 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1160 <             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1161 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1162 <             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1163 <                  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  
1165 –          else
1166 –             pref = pre14 * q_j / 3.0_dp
1167 –             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1168 –                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1169 –                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1170 –             vpair = vpair + vterm
1171 –             epot = epot + sw*vterm
1172 –            
1173 –             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1174 –                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1175 –                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1176 –                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1177 –             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1178 –                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1179 –                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1180 –                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1181 –             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1182 –                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1183 –                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1184 –                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1185 –            
1186 –             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1187 –             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1188 –             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1189 –            
1190 –             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1191 –             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1192 –             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1193 –            
1194 –             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1195 –             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1196 –             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1197 –          endif
1009         endif
1010      endif
1011  
# Line 1313 | 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  
1137      ! this is a local only array, so we use the local atom type id's:
1138      atid1 = atid(atom1)
1328 –    
1329 –    if (ElectrostaticMap(atid1)%is_Dipole) then
1330 –       mu1 = getDipoleMoment(atid1)
1331 –      
1332 –       preVal = pre22 * preRF2 * mu1*mu1
1333 –       rfpot = rfpot - 0.5d0*preVal
1139  
1140 <       ! The self-correction term adds into the reaction field vector
1141 <      
1142 <       eix = preVal * eFrame(3,atom1)
1143 <       eiy = preVal * eFrame(6,atom1)
1144 <       eiz = preVal * eFrame(9,atom1)
1140 >    if (.not.summationMethodChecked) then
1141 >       call checkSummationMethod()
1142 >    endif
1143 >    
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 <       ! once again, this is self-self, so only the local arrays are needed
1170 <       ! even for MPI jobs:
1171 <      
1172 <       t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1173 <            eFrame(9,atom1)*eiy
1174 <       t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1175 <            eFrame(3,atom1)*eiz
1176 <       t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1177 <            eFrame(6,atom1)*eix
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 self_self
1186  
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
1191 +    integer, intent(in) :: atom2
1192 +    logical :: i_is_Charge, j_is_Charge
1193 +    logical :: i_is_Dipole, j_is_Dipole
1194 +    integer :: atid1
1195 +    integer :: atid2
1196 +    real(kind=dp), intent(in) :: rij
1197 +    real(kind=dp), intent(in) :: sw
1198 +    real(kind=dp), intent(in), dimension(3) :: d
1199 +    real(kind=dp), intent(inout) :: vpair
1200 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1201 +    real(kind=dp), dimension(3,nLocal) :: f
1202 +    real(kind=dp), dimension(3,nLocal) :: t
1203 +    real (kind = dp), dimension(3) :: duduz_i
1204 +    real (kind = dp), dimension(3) :: duduz_j
1205 +    real (kind = dp), dimension(3) :: uz_i
1206 +    real (kind = dp), dimension(3) :: uz_j
1207 +    real(kind=dp) :: q_i, q_j, mu_i, mu_j
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, myPot
1212 +    real(kind=dp) :: dudx, dudy, dudz, dudr
1213 +
1214 +    if (.not.summationMethodChecked) then
1215 +       call checkSummationMethod()
1216      endif
1217 +
1218 +    dudx = 0.0d0
1219 +    dudy = 0.0d0
1220 +    dudz = 0.0d0
1221 +
1222 +    riji = 1.0d0/rij
1223 +
1224 +    xhat = d(1) * riji
1225 +    yhat = d(2) * riji
1226 +    zhat = d(3) * riji
1227 +
1228 +    ! this is a local only array, so we use the local atom type id's:
1229 +    atid1 = atid(atom1)
1230 +    atid2 = atid(atom2)
1231 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1232 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1233 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1234 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1235 +
1236 +    if (i_is_Charge.and.j_is_Charge) then
1237 +       q_i = ElectrostaticMap(atid1)%charge
1238 +       q_j = ElectrostaticMap(atid2)%charge
1239 +      
1240 +       preVal = pre11 * q_i * q_j
1241 +       rfVal = preRF*rij*rij
1242 +       vterm = preVal * rfVal
1243 +      
1244 +       myPot = myPot + sw*vterm
1245 +      
1246 +       dudr  = sw*preVal * 2.0d0*rfVal*riji
1247 +      
1248 +       dudx = dudx + dudr * xhat
1249 +       dudy = dudy + dudr * yhat
1250 +       dudz = dudz + dudr * zhat
1251 +      
1252 +    elseif (i_is_Charge.and.j_is_Dipole) then
1253 +       q_i = ElectrostaticMap(atid1)%charge
1254 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1255 +       uz_j(1) = eFrame(3,atom2)
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 +      
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 +       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 +      
1278 +    elseif (i_is_Dipole.and.j_is_Charge) then
1279 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1280 +       q_j = ElectrostaticMap(atid2)%charge
1281 +       uz_i(1) = eFrame(3,atom1)
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 +      
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 +       myPot = myPot + sw*vterm
1292 +      
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 +
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
1311      
1312 +    f(1,atom2) = f(1,atom2) - dudx
1313 +    f(2,atom2) = f(2,atom2) - dudy
1314 +    f(3,atom2) = f(3,atom2) - dudz
1315 +    
1316 +    if (i_is_Dipole) then
1317 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1318 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1319 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1320 +    elseif (j_is_Dipole) then
1321 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1322 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1323 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1324 +    endif
1325 +
1326      return
1327 <  end subroutine rf_self_self
1327 >  end subroutine rf_self_excludes
1328  
1329   end module electrostatic_module

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