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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2302 by chrisfen, Fri Sep 16 16:07:39 2005 UTC vs.
Revision 2394 by chrisfen, Sun Oct 23 21:08:08 2005 UTC

# Line 54 | Line 54 | module electrostatic_module
54  
55    PRIVATE
56  
57 +
58   #define __FORTRAN90
59 + #include "UseTheForce/DarkSide/fInteractionMap.h"
60   #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
61  
62 +
63    !! these prefactors convert the multipole interactions into kcal / mol
64    !! all were computed assuming distances are measured in angstroms
65    !! Charge-Charge, assuming charges are measured in electrons
# Line 75 | Line 78 | module electrostatic_module
78    integer, save :: summationMethod = NONE
79    logical, save :: summationMethodChecked = .false.
80    real(kind=DP), save :: defaultCutoff = 0.0_DP
81 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
82    logical, save :: haveDefaultCutoff = .false.
83    real(kind=DP), save :: dampingAlpha = 0.0_DP
84    logical, save :: haveDampingAlpha = .false.
85 <  real(kind=DP), save :: dielectric = 0.0_DP
85 >  real(kind=DP), save :: dielectric = 1.0_DP
86    logical, save :: haveDielectric = .false.
87    real(kind=DP), save :: constERFC = 0.0_DP
88    real(kind=DP), save :: constEXP = 0.0_DP
89    logical, save :: haveDWAconstants = .false.
90 <
91 <
90 >  real(kind=dp), save :: rcuti = 0.0_DP
91 >  real(kind=dp), save :: rcuti2 = 0.0_DP
92 >  real(kind=dp), save :: rcuti3 = 0.0_DP
93 >  real(kind=dp), save :: rcuti4 = 0.0_DP
94 >  real(kind=dp), save :: alphaPi = 0.0_DP
95 >  real(kind=dp), save :: invRootPi = 0.0_DP
96 >  real(kind=dp), save :: rrf = 1.0_DP
97 >  real(kind=dp), save :: rt = 1.0_DP
98 >  real(kind=dp), save :: rrfsq = 1.0_DP
99 >  real(kind=dp), save :: preRF = 0.0_DP
100 >  real(kind=dp), save :: preRF2 = 0.0_DP
101 >  logical, save :: preRFCalculated = .false.
102 >
103 > #ifdef __IFC
104 > ! error function for ifc version > 7.
105 >  double precision, external :: derfc
106 > #endif
107 >  
108    public :: setElectrostaticSummationMethod
109    public :: setElectrostaticCutoffRadius
110    public :: setDampedWolfAlpha
111    public :: setReactionFieldDielectric
112 +  public :: setReactionFieldPrefactor
113    public :: newElectrostaticType
114    public :: setCharge
115    public :: setDipoleMoment
# Line 97 | Line 118 | module electrostatic_module
118    public :: doElectrostaticPair
119    public :: getCharge
120    public :: getDipoleMoment
100 –  public :: pre22
121    public :: destroyElectrostaticTypes
122 +  public :: rf_self_self
123  
124    type :: Electrostatic
125       integer :: c_ident
# Line 118 | Line 139 | contains
139   contains
140  
141    subroutine setElectrostaticSummationMethod(the_ESM)
121 –
142      integer, intent(in) :: the_ESM    
143  
144      if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
145         call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
146      endif
147  
148 +    summationMethod = the_ESM
149 +
150    end subroutine setElectrostaticSummationMethod
151  
152 <  subroutine setElectrostaticCutoffRadius(thisRcut)
152 >  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
153      real(kind=dp), intent(in) :: thisRcut
154 +    real(kind=dp), intent(in) :: thisRsw
155      defaultCutoff = thisRcut
156 +    rrf = defaultCutoff
157 +    rt = thisRsw
158      haveDefaultCutoff = .true.
159    end subroutine setElectrostaticCutoffRadius
160  
# Line 144 | Line 169 | contains
169      dielectric = thisDielectric
170      haveDielectric = .true.
171    end subroutine setReactionFieldDielectric
172 +
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)
# Line 357 | Line 396 | contains
396  
397    subroutine checkSummationMethod()
398  
399 +    if (.not.haveDefaultCutoff) then
400 +       call handleError("checkSummationMethod", "no Default Cutoff set!")
401 +    endif
402 +
403 +    rcuti = 1.0d0 / defaultCutoff
404 +    rcuti2 = rcuti*rcuti
405 +    rcuti3 = rcuti2*rcuti
406 +    rcuti4 = rcuti2*rcuti2
407 +
408      if (summationMethod .eq. DAMPED_WOLF) then
409         if (.not.haveDWAconstants) then
410            
# Line 369 | Line 417 | contains
417            endif
418  
419            constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
420 <          constERFC = erfc(dampingAlpha*defaultCutoff)
421 <          
420 >          constERFC = derfc(dampingAlpha*defaultCutoff)
421 >          invRootPi = 0.56418958354775628695d0
422 >          alphaPi = 2*dampingAlpha*invRootPi
423 >  
424            haveDWAconstants = .true.
425         endif
426      endif
# Line 387 | Line 437 | contains
437  
438  
439    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
440 <       vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti)
440 >       vpair, fpair, pot, eFrame, f, t, do_pot)
441  
442      logical, intent(in) :: do_pot
443  
444      integer, intent(in) :: atom1, atom2
445      integer :: localError
396 –    integer, intent(in) :: corrMethod
446  
447 <    real(kind=dp), intent(in) :: rij, r2, sw, rcuti
447 >    real(kind=dp), intent(in) :: rij, r2, sw
448      real(kind=dp), intent(in), dimension(3) :: d
449      real(kind=dp), intent(inout) :: vpair
450      real(kind=dp), intent(inout), dimension(3) :: fpair
451  
452 <    real( kind = dp ) :: pot, swi
452 >    real( kind = dp ) :: pot
453      real( kind = dp ), dimension(9,nLocal) :: eFrame
454      real( kind = dp ), dimension(3,nLocal) :: f
455      real( kind = dp ), dimension(3,nLocal) :: t
# Line 425 | Line 474 | contains
474      real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
475      real (kind=dp) :: xhat, yhat, zhat
476      real (kind=dp) :: dudx, dudy, dudz
477 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
478 <    real (kind=dp) :: rcuti2, rcuti3, rcuti4
477 >    real (kind=dp) :: scale, sc2, bigR
478 >    real (kind=dp) :: varERFC, varEXP
479 >    real (kind=dp) :: limScale
480 >    real (kind=dp) :: preVal, rfVal
481  
482      if (.not.allocated(ElectrostaticMap)) then
483         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
# Line 437 | Line 488 | contains
488         call checkSummationMethod()
489      endif
490  
491 +    if (.not.preRFCalculated) then
492 +       call setReactionFieldPrefactor()
493 +    endif
494  
495   #ifdef IS_MPI
496      me1 = atid_Row(atom1)
# Line 449 | Line 503 | contains
503      !! some variables we'll need independent of electrostatic type:
504  
505      riji = 1.0d0 / rij
506 <
506 >  
507      xhat = d(1) * riji
508      yhat = d(2) * riji
509      zhat = d(3) * riji
456 –
457 –    rcuti2 = rcuti*rcuti
458 –    rcuti3 = rcuti2*rcuti
459 –    rcuti4 = rcuti2*rcuti2
510  
461 –    swi = 1.0d0 / sw
462 –
511      !! logicals
512      i_is_Charge = ElectrostaticMap(me1)%is_Charge
513      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
# Line 578 | Line 626 | contains
626         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
627      endif
628    
581 – !!$    switcher = 1.0d0
582 – !!$    dswitcher = 0.0d0
583 – !!$    ebalance = 0.0d0
584 – !!$    ! weaken the dipole interaction at close range for TAP water
585 – !!$    if (j_is_Tap .and. i_is_Tap) then
586 – !!$      call calc_switch(rij, mu_i, switcher, dswitcher)
587 – !!$    endif
588 –
629      epot = 0.0_dp
630      dudx = 0.0_dp
631      dudy = 0.0_dp
# Line 603 | Line 643 | contains
643  
644         if (j_is_Charge) then
645  
646 <          if (corrMethod .eq. 1) then
646 >          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)
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
662 >             epot = epot + sw*vterm
663              
664 <             dudr  = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti)
664 >             dudr  = -sw*pre11*q_i*q_j * ( riji*((varERFC*riji*riji &
665 >                                                  + alphaPi*varEXP) &
666 >                                                 - (constERFC*rcuti2 &
667 >                                                    + alphaPi*constEXP)) )
668              
669               dudx = dudx + dudr * d(1)
670               dudy = dudy + dudr * d(2)
671               dudz = dudz + dudr * d(3)
672  
673 +          elseif (summationMethod .eq. REACTION_FIELD) then
674 +             preVal = pre11 * q_i * q_j
675 +             rfVal = preRF*rij*rij
676 +             vterm = preVal * ( riji + rfVal )
677 +             vpair = vpair + vterm
678 +             epot = epot + sw*vterm
679 +            
680 +             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
681 +            
682 +             dudx = dudx + dudr * xhat
683 +             dudy = dudy + dudr * yhat
684 +             dudz = dudz + dudr * zhat
685 +
686            else
687               vterm = pre11 * q_i * q_j * riji
620 –
688               vpair = vpair + vterm
689 <             epot = epot + sw * vterm
689 >             epot = epot + sw*vterm
690              
691               dudr  = - sw * vterm * riji
692              
# Line 633 | Line 700 | contains
700  
701         if (j_is_Dipole) then
702  
703 <          pref = sw * pre12 * q_i * mu_j
703 >          pref = pre12 * q_i * mu_j
704  
705 <          if (corrMethod .eq. 1) then
705 >          if (summationMethod .eq. UNDAMPED_WOLF) then
706               ri2 = riji * riji
707               ri3 = ri2 * riji
708  
709 +             pref = pre12 * q_i * mu_j
710               vterm = - pref * ct_j * (ri2 - rcuti2)
711 <             vpair = vpair + swi*vterm
712 <             epot = epot + vterm
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 - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
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 - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
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 - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
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) - pref*( ri2*xhat - d(1)*rcuti3 )
726 <             duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 )
727 <             duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 )
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            else
730               if (j_is_SplitDipole) then
# Line 671 | Line 739 | contains
739               ri2 = ri * ri
740               ri3 = ri2 * ri
741               sc2 = scale * scale
742 <            
742 >
743 >             pref = pre12 * q_i * mu_j
744               vterm = - pref * ct_j * ri2 * scale
745 <             vpair = vpair + swi * vterm
746 <             epot = epot + vterm
745 >             vpair = vpair + vterm
746 >             epot = epot + sw*vterm
747              
748               !! this has a + sign in the () because the rij vector is
749               !! r_j - r_i and the charge-dipole potential takes the origin
750               !! as the point dipole, which is atom j in this case.
751              
752 <             dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
753 <             dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
754 <             dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
752 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
753 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
754 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
755              
756 <             duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale
757 <             duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale
758 <             duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale
756 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
757 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
758 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
759  
760            endif
761         endif
# Line 699 | Line 768 | contains
768            cy2 = cy_j * cy_j
769            cz2 = cz_j * cz_j
770  
771 <
772 <          pref =  sw * pre14 * q_i / 3.0_dp
704 <
705 <          if (corrMethod .eq. 1) then
771 >          if (summationMethod .eq. UNDAMPED_WOLF) then
772 >             pref =  pre14 * q_i / 3.0_dp
773               vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
774                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
775                    qzz_j * (3.0_dp*cz2 - 1.0_dp) )
776               vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
777                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
778                    qzz_j * (3.0_dp*cz2 - 1.0_dp) )
779 <             vpair = vpair + swi*( vterm1 - vterm2 )
780 <             epot = epot + ( vterm1 - vterm2 )
779 >             vpair = vpair + ( vterm1 - vterm2 )
780 >             epot = epot + sw*( vterm1 - vterm2 )
781              
782               dudx = dudx - (5.0_dp * &
783 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( &
783 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
784                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
785                    qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
786                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
# Line 721 | Line 788 | contains
788                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
789                    qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
790               dudy = dudy - (5.0_dp * &
791 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( &
791 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
792                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
793                    qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
794                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
# Line 729 | Line 796 | contains
796                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
797                    qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
798               dudz = dudz - (5.0_dp * &
799 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( &
799 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
800                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
801                    qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
802                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
# Line 737 | Line 804 | contains
804                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
805                    qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
806              
807 <             dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - &
807 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
808                    rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
809 <             dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - &
809 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
810                    rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
811 <             dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - &
811 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
812                    rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
813              
814 <             duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - &
814 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
815                    rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
816 <             duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - &
816 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
817                    rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
818 <             duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - &
818 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
819                    rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
820              
821 <             duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - &
821 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
822                    rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
823 <             duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - &
823 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
824                    rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
825 <             duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - &
825 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
826                    rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
827          
828            else
829 +             pref =  pre14 * q_i / 3.0_dp
830               vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
831                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
832                    qzz_j * (3.0_dp*cz2 - 1.0_dp))
833 <             vpair = vpair + swi * vterm
834 <             epot = epot + vterm
833 >             vpair = vpair + vterm
834 >             epot = epot + sw*vterm
835              
836 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
836 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
837                    qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
838                    qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
839                    qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
840 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
840 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
841                    qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
842                    qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
843                    qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
844 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
844 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
845                    qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
846                    qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
847                    qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
848              
849 <             dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
850 <             dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
851 <             dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
849 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
850 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
851 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
852              
853 <             duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
854 <             duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
855 <             duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
853 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
854 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
855 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
856              
857 <             duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
858 <             duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
859 <             duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
857 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
858 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
859 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
860            
861            endif
862         endif
# Line 797 | Line 865 | contains
865      if (i_is_Dipole) then
866  
867         if (j_is_Charge) then
868 <
869 <          pref = sw * pre12 * q_j * mu_i
870 <
871 <          if (corrMethod .eq. 1) then
868 >          
869 >          pref = pre12 * q_j * mu_i
870 >          
871 >          if (summationMethod .eq. UNDAMPED_WOLF) then
872               ri2 = riji * riji
873               ri3 = ri2 * riji
874  
875 +             pref = pre12 * q_j * mu_i
876               vterm = pref * ct_i * (ri2 - rcuti2)
877 <             vpair = vpair + swi * vterm
878 <             epot = epot + vterm
877 >             vpair = vpair + vterm
878 >             epot = epot + sw*vterm
879              
880               !! this has a + sign in the () because the rij vector is
881               !! r_j - r_i and the charge-dipole potential takes the origin
882               !! as the point dipole, which is atom j in this case.
883              
884 <             dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
884 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
885                    - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
886 <             dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
886 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
887                    - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
888 <             dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
888 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
889                    - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
890              
891 <             duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 )
892 <             duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 )
893 <             duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 )
891 >             duduz_i(1) = duduz_i(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
892 >             duduz_i(2) = duduz_i(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
893 >             duduz_i(3) = duduz_i(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
894  
895            else
896               if (i_is_SplitDipole) then
# Line 836 | Line 905 | contains
905               ri2 = ri * ri
906               ri3 = ri2 * ri
907               sc2 = scale * scale
908 <            
908 >
909 >             pref = pre12 * q_j * mu_i
910               vterm = pref * ct_i * ri2 * scale
911 <             vpair = vpair + swi * vterm
912 <             epot = epot + vterm
911 >             vpair = vpair + vterm
912 >             epot = epot + sw*vterm
913              
914 <             dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
915 <             dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
916 <             dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
914 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
915 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
916 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
917              
918 <             duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale
919 <             duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale
920 <             duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale
918 >             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
919 >             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
920 >             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
921            endif
922         endif
923 <
923 >      
924         if (j_is_Dipole) then
925  
926 <          pref = sw * pre22 * mu_i * mu_j
857 <
858 <          if (corrMethod .eq. 1) then
926 >          if (summationMethod .eq. UNDAMPED_WOLF) then
927               ri2 = riji * riji
928               ri3 = ri2 * riji
929               ri4 = ri2 * ri2
930  
931 +             pref = pre22 * mu_i * mu_j
932               vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
933 <             vpair = vpair + swi * vterm
934 <             epot = epot + vterm
933 >             vpair = vpair + vterm
934 >             epot = epot + sw*vterm
935              
936               a1 = 5.0d0 * ct_i * ct_j - ct_ij
937              
938 <             dudx = dudx + pref*3.0d0*ri4 &
939 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - &
940 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
941 <             dudy = dudy + pref*3.0d0*ri4 &
942 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - &
943 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
944 <             dudz = dudz + pref*3.0d0*ri4 &
945 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - &
946 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
938 >             dudx = dudx + sw*pref*3.0d0*ri4 &
939 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
940 >                         - sw*pref*3.0d0*rcuti4 &
941 >                             * (a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
942 >             dudy = dudy + sw*pref*3.0d0*ri4 &
943 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
944 >                         - sw*pref*3.0d0*rcuti4 &
945 >                             * (a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
946 >             dudz = dudz + sw*pref*3.0d0*ri4 &
947 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
948 >                         - sw*pref*3.0d0*rcuti4 &
949 >                             * (a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
950              
951 <             duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) &
951 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
952                    - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
953 <             duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) &
953 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
954                    - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
955 <             duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) &
955 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
956                    - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
957 <             duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) &
957 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
958                    - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
959 <             duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) &
959 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
960                    - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
961 <             duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) &
961 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
962                    - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
963 <          else
963 >
964 >         elseif (summationMethod .eq. REACTION_FIELD) then
965 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
966 >
967 >             ri2 = riji * riji
968 >             ri3 = ri2 * riji
969 >             ri4 = ri2 * ri2
970 >
971 >             pref = pre22 * mu_i * mu_j
972 >              
973 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
974 >                  preRF2*ct_ij )
975 >             vpair = vpair + vterm
976 >             epot = epot + sw*vterm
977              
978 +             a1 = 5.0d0 * ct_i * ct_j - ct_ij
979 +            
980 +             dudx = dudx + sw*pref*3.0d0*ri4 &
981 +                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
982 +             dudy = dudy + sw*pref*3.0d0*ri4 &
983 +                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
984 +             dudz = dudz + sw*pref*3.0d0*ri4 &
985 +                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
986 +            
987 +             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
988 +                  - preRF2*uz_j(1))
989 +             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
990 +                  - preRF2*uz_j(2))
991 +             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
992 +                  - preRF2*uz_j(3))
993 +             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
994 +                  - preRF2*uz_i(1))
995 +             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
996 +                  - preRF2*uz_i(2))
997 +             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
998 +                  - preRF2*uz_i(3))
999 +
1000 +          else
1001               if (i_is_SplitDipole) then
1002                  if (j_is_SplitDipole) then
1003                     BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
# Line 916 | Line 1024 | contains
1024               ri4 = ri2 * ri2
1025               sc2 = scale * scale
1026              
1027 +             pref = pre22 * mu_i * mu_j
1028               vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1029 <             vpair = vpair + swi * vterm
1030 <             epot = epot + vterm
1029 >             vpair = vpair + vterm
1030 >             epot = epot + sw*vterm
1031              
1032               a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1033              
1034 <             dudx = dudx + pref*3.0d0*ri4*scale &
1035 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1036 <             dudy = dudy + pref*3.0d0*ri4*scale &
1037 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1038 <             dudz = dudz + pref*3.0d0*ri4*scale &
1039 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1034 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1035 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1036 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1037 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1038 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1039 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1040              
1041 <             duduz_i(1) = duduz_i(1) + pref*ri3 &
1042 <                  *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1043 <             duduz_i(2) = duduz_i(2) + pref*ri3 &
1044 <                  *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1045 <             duduz_i(3) = duduz_i(3) + pref*ri3 &
1046 <                  *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1041 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1042 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1043 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1044 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1045 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1046 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1047              
1048 <             duduz_j(1) = duduz_j(1) + pref*ri3 &
1049 <                  *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1050 <             duduz_j(2) = duduz_j(2) + pref*ri3 &
1051 <                  *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1052 <             duduz_j(3) = duduz_j(3) + pref*ri3 &
1053 <                  *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1048 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1049 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1050 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1051 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1052 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1053 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1054            endif
1055         endif
1056      endif
# Line 956 | Line 1065 | contains
1065            cy2 = cy_i * cy_i
1066            cz2 = cz_i * cz_i
1067  
1068 <          pref = sw * pre14 * q_j / 3.0_dp
1069 <
961 <          if (corrMethod .eq. 1) then
1068 >          if (summationMethod .eq. UNDAMPED_WOLF) then
1069 >             pref = pre14 * q_j / 3.0_dp
1070               vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1071                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1072                    qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1073               vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1074                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1075                    qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1076 <             vpair = vpair + swi * ( vterm1 - vterm2 )
1077 <             epot = epot + ( vterm1 - vterm2 )
1076 >             vpair = vpair + ( vterm1 - vterm2 )
1077 >             epot = epot + sw*( vterm1 - vterm2 )
1078              
1079 <             dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + &
1080 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1079 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1080 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1081                    qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1082                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1083                    qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1084                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1085                    qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1086 <             dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + &
1087 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1086 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1087 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1088                    qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1089                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1090                    qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1091                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1092                    qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1093 <             dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + &
1094 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1093 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1094 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1095                    qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1096                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1097                    qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1098                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1099                    qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1100              
1101 <             dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - &
1101 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1102                    rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1103 <             dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - &
1103 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1104                    rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1105 <             dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - &
1105 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1106                    rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1107              
1108 <             duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - &
1108 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1109                    rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1110 <             duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - &
1110 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1111                    rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1112 <             duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - &
1112 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1113                    rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1114              
1115 <             duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - &
1115 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1116                    rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1117 <             duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - &
1117 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1118                    rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1119 <             duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - &
1119 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1120                    rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1121  
1122            else
1123 +             pref = pre14 * q_j / 3.0_dp
1124               vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1125                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1126                    qzz_i * (3.0_dp*cz2 - 1.0_dp))
1127 <             vpair = vpair + swi * vterm
1128 <             epot = epot + vterm
1127 >             vpair = vpair + vterm
1128 >             epot = epot + sw*vterm
1129              
1130 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
1130 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1131                    qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1132                    qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1133                    qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1134 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
1134 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1135                    qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1136                    qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1137                    qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1138 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
1138 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1139                    qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1140                    qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1141                    qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1142              
1143 <             dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat)
1144 <             dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat)
1145 <             dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat)
1143 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1144 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1145 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1146              
1147 <             duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat)
1148 <             duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat)
1149 <             duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat)
1147 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1148 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1149 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1150              
1151 <             duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat)
1152 <             duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat)
1153 <             duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat)
1151 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1152 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1153 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1154            endif
1155         endif
1156      endif
# Line 1049 | Line 1158 | contains
1158  
1159      if (do_pot) then
1160   #ifdef IS_MPI
1161 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1162 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1161 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1162 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1163   #else
1164         pot = pot + epot
1165   #endif
# Line 1155 | Line 1264 | contains
1264      return
1265    end subroutine doElectrostaticPair
1266  
1267 <  !! calculates the switching functions and their derivatives for a given
1159 <  subroutine calc_switch(r, mu, scale, dscale)
1267 >  subroutine destroyElectrostaticTypes()
1268  
1269 <    real (kind=dp), intent(in) :: r, mu
1162 <    real (kind=dp), intent(inout) :: scale, dscale
1163 <    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1269 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1270  
1271 <    ! distances must be in angstroms
1272 <    rl = 2.75d0
1273 <    ru = 3.75d0
1274 <    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1275 <    minRatio = mulow / (mu*mu)
1276 <    scaleVal = 1.0d0 - minRatio
1271 >  end subroutine destroyElectrostaticTypes
1272 >
1273 >  subroutine rf_self_self(atom1, eFrame, rfpot, t, do_pot)
1274 >    logical, intent(in) :: do_pot
1275 >    integer, intent(in) :: atom1
1276 >    integer :: atid1
1277 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1278 >    real(kind=dp), dimension(3,nLocal) :: t
1279 >    real(kind=dp) :: mu1
1280 >    real(kind=dp) :: preVal, epot, rfpot
1281 >    real(kind=dp) :: eix, eiy, eiz
1282 >
1283 >    ! this is a local only array, so we use the local atom type id's:
1284 >    atid1 = atid(atom1)
1285      
1286 <    if (r.lt.rl) then
1287 <       scale = minRatio
1288 <       dscale = 0.0d0
1289 <    elseif (r.gt.ru) then
1290 <       scale = 1.0d0
1177 <       dscale = 0.0d0
1178 <    else
1179 <       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1180 <                        / ((ru - rl)**3)
1181 <       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1182 <    endif
1183 <        
1184 <    return
1185 <  end subroutine calc_switch
1286 >    if (ElectrostaticMap(atid1)%is_Dipole) then
1287 >       mu1 = getDipoleMoment(atid1)
1288 >      
1289 >       preVal = pre22 * preRF2 * mu1*mu1
1290 >       rfpot = rfpot - 0.5d0*preVal
1291  
1292 <  subroutine destroyElectrostaticTypes()
1292 >       ! The self-correction term adds into the reaction field vector
1293 >      
1294 >       eix = preVal * eFrame(3,atom1)
1295 >       eiy = preVal * eFrame(6,atom1)
1296 >       eiz = preVal * eFrame(9,atom1)
1297  
1298 <    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1298 >       ! once again, this is self-self, so only the local arrays are needed
1299 >       ! even for MPI jobs:
1300 >      
1301 >       t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1302 >            eFrame(9,atom1)*eiy
1303 >       t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1304 >            eFrame(3,atom1)*eiz
1305 >       t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1306 >            eFrame(6,atom1)*eix
1307  
1308 <  end subroutine destroyElectrostaticTypes
1308 >    endif
1309 >    
1310 >    return
1311 >  end subroutine rf_self_self
1312  
1313   end module electrostatic_module

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