ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90
(Generate patch)

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 2402 by chrisfen, Tue Nov 1 19:09:30 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 <
89 >  real(kind=dp), save :: rcuti = 0.0_DP
90 >  real(kind=dp), save :: rcuti2 = 0.0_DP
91 >  real(kind=dp), save :: rcuti3 = 0.0_DP
92 >  real(kind=dp), save :: rcuti4 = 0.0_DP
93 >  real(kind=dp), save :: alphaPi = 0.0_DP
94 >  real(kind=dp), save :: invRootPi = 0.0_DP
95 >  real(kind=dp), save :: rrf = 1.0_DP
96 >  real(kind=dp), save :: rt = 1.0_DP
97 >  real(kind=dp), save :: rrfsq = 1.0_DP
98 >  real(kind=dp), save :: preRF = 0.0_DP
99 >  real(kind=dp), save :: preRF2 = 0.0_DP
100 >
101 > #ifdef __IFC
102 > ! error function for ifc version > 7.
103 >  double precision, external :: derfc
104 > #endif
105 >  
106    public :: setElectrostaticSummationMethod
107    public :: setElectrostaticCutoffRadius
108    public :: setDampedWolfAlpha
# Line 97 | Line 115 | module electrostatic_module
115    public :: doElectrostaticPair
116    public :: getCharge
117    public :: getDipoleMoment
100 –  public :: pre22
118    public :: destroyElectrostaticTypes
119 +  public :: self_self
120 +  public :: rf_self_excludes
121  
122    type :: Electrostatic
123       integer :: c_ident
# Line 118 | Line 137 | contains
137   contains
138  
139    subroutine setElectrostaticSummationMethod(the_ESM)
121 –
140      integer, intent(in) :: the_ESM    
141  
142      if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
143         call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
144      endif
145  
146 +    summationMethod = the_ESM
147 +
148    end subroutine setElectrostaticSummationMethod
149  
150 <  subroutine setElectrostaticCutoffRadius(thisRcut)
150 >  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
151      real(kind=dp), intent(in) :: thisRcut
152 +    real(kind=dp), intent(in) :: thisRsw
153      defaultCutoff = thisRcut
154 +    rrf = defaultCutoff
155 +    rt = thisRsw
156      haveDefaultCutoff = .true.
157    end subroutine setElectrostaticCutoffRadius
158  
# Line 357 | Line 380 | contains
380  
381    subroutine checkSummationMethod()
382  
383 <    if (summationMethod .eq. DAMPED_WOLF) then
384 <       if (.not.haveDWAconstants) then
385 <          
363 <          if (.not.haveDampingAlpha) then
364 <             call handleError("checkSummationMethod", "no Damping Alpha set!")
365 <          endif
366 <          
367 <          if (.not.haveDefaultCutoff) then
368 <             call handleError("checkSummationMethod", "no Default Cutoff set!")
369 <          endif
383 >    if (.not.haveDefaultCutoff) then
384 >       call handleError("checkSummationMethod", "no Default Cutoff set!")
385 >    endif
386  
387 <          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
388 <          constERFC = erfc(dampingAlpha*defaultCutoff)
389 <          
390 <          haveDWAconstants = .true.
387 >    rcuti = 1.0d0 / defaultCutoff
388 >    rcuti2 = rcuti*rcuti
389 >    rcuti3 = rcuti2*rcuti
390 >    rcuti4 = rcuti2*rcuti2
391 >
392 >    if (summationMethod .eq. DAMPED_WOLF) then
393 >       if (.not.haveDampingAlpha) then
394 >          call handleError("checkSummationMethod", "no Damping Alpha set!")
395 >       endif
396 >      
397 >       if (.not.haveDefaultCutoff) then
398 >          call handleError("checkSummationMethod", "no Default Cutoff set!")
399         endif
400 +
401 +       constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
402 +       constERFC = derfc(dampingAlpha*defaultCutoff)
403 +       invRootPi = 0.56418958354775628695d0
404 +       alphaPi = 2*dampingAlpha*invRootPi
405 +      
406      endif
407  
408      if (summationMethod .eq. REACTION_FIELD) then
409 <       if (.not.haveDielectric) then
410 <          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
409 >       if (haveDielectric) then
410 >          defaultCutoff2 = defaultCutoff*defaultCutoff
411 >          preRF = (dielectric-1.0d0) / &
412 >               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
413 >          preRF2 = 2.0d0*preRF
414 >       else
415 >          call handleError("checkSummationMethod", "Dielectric not set")
416         endif
417 +      
418      endif
419  
420      summationMethodChecked = .true.
421    end subroutine checkSummationMethod
422  
423 <
424 <
423 > !!$
424 > !!$  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
425 > !!$       vpair, fpair, pot, eFrame, f, t, do_pot)
426    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
427 <       vpair, fpair, pot, eFrame, f, t, do_pot, corrMethod, rcuti)
427 >       vpair, fpair, pot, eFrame, f, t, do_pot, felec)
428  
429      logical, intent(in) :: do_pot
430  
431      integer, intent(in) :: atom1, atom2
432      integer :: localError
396 –    integer, intent(in) :: corrMethod
433  
434 <    real(kind=dp), intent(in) :: rij, r2, sw, rcuti
434 >    real(kind=dp), intent(in) :: rij, r2, sw
435      real(kind=dp), intent(in), dimension(3) :: d
436      real(kind=dp), intent(inout) :: vpair
437 <    real(kind=dp), intent(inout), dimension(3) :: fpair
437 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
438 >    real(kind=dp), intent(inout), dimension(3) :: felec
439  
440 <    real( kind = dp ) :: pot, swi
440 >    real( kind = dp ) :: pot
441      real( kind = dp ), dimension(9,nLocal) :: eFrame
442      real( kind = dp ), dimension(3,nLocal) :: f
443      real( kind = dp ), dimension(3,nLocal) :: t
# Line 425 | Line 462 | contains
462      real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
463      real (kind=dp) :: xhat, yhat, zhat
464      real (kind=dp) :: dudx, dudy, dudz
465 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
466 <    real (kind=dp) :: rcuti2, rcuti3, rcuti4
465 >    real (kind=dp) :: scale, sc2, bigR
466 >    real (kind=dp) :: varERFC, varEXP
467 >    real (kind=dp) :: limScale
468 >    real (kind=dp) :: preVal, rfVal
469  
470      if (.not.allocated(ElectrostaticMap)) then
471         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
# Line 437 | Line 476 | contains
476         call checkSummationMethod()
477      endif
478  
440 –
479   #ifdef IS_MPI
480      me1 = atid_Row(atom1)
481      me2 = atid_Col(atom2)
# Line 449 | Line 487 | contains
487      !! some variables we'll need independent of electrostatic type:
488  
489      riji = 1.0d0 / rij
490 <
490 >  
491      xhat = d(1) * riji
492      yhat = d(2) * riji
493      zhat = d(3) * riji
494  
457 –    rcuti2 = rcuti*rcuti
458 –    rcuti3 = rcuti2*rcuti
459 –    rcuti4 = rcuti2*rcuti2
460 –
461 –    swi = 1.0d0 / sw
462 –
495      !! logicals
496      i_is_Charge = ElectrostaticMap(me1)%is_Charge
497      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
# Line 578 | Line 610 | contains
610         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
611      endif
612    
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 –
613      epot = 0.0_dp
614      dudx = 0.0_dp
615      dudy = 0.0_dp
# Line 603 | Line 627 | contains
627  
628         if (j_is_Charge) then
629  
630 <          if (corrMethod .eq. 1) then
630 >          if (summationMethod .eq. UNDAMPED_WOLF) then
631               vterm = pre11 * q_i * q_j * (riji - rcuti)
632 +             vpair = vpair + vterm
633 +             epot = epot + sw*vterm
634 +            
635 +             dudr  = -sw*pre11*q_i*q_j * (riji*riji-rcuti2)
636 +            
637 +             dudx = dudx + dudr * xhat
638 +             dudy = dudy + dudr * yhat
639 +             dudz = dudz + dudr * zhat
640  
641 +          elseif (summationMethod .eq. DAMPED_WOLF) then
642 +             varERFC = derfc(dampingAlpha*rij)
643 +             varEXP = exp(-dampingAlpha*dampingAlpha*rij*rij)
644 +             vterm = pre11 * q_i * q_j * (varERFC*riji - constERFC*rcuti)
645               vpair = vpair + vterm
646 <             epot = epot + sw * vterm
646 >             epot = epot + sw*vterm
647              
648 <             dudr  = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti)
648 >             dudr  = -sw*pre11*q_i*q_j * (((varERFC*riji*riji &
649 >                  + alphaPi*varEXP*riji) - (constERFC*rcuti2 &
650 >                  + alphaPi*constEXP*rcuti)) )
651              
652 <             dudx = dudx + dudr * d(1)
653 <             dudy = dudy + dudr * d(2)
654 <             dudz = dudz + dudr * d(3)
652 >             dudx = dudx + dudr * xhat
653 >             dudy = dudy + dudr * yhat
654 >             dudz = dudz + dudr * zhat
655  
656 +          elseif (summationMethod .eq. REACTION_FIELD) then
657 +             preVal = pre11 * q_i * q_j
658 +             rfVal = preRF*rij*rij
659 +             vterm = preVal * ( riji + rfVal )
660 +            
661 +             vpair = vpair + vterm
662 +             epot = epot + sw*vterm
663 +            
664 +             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
665 +            
666 +             dudx = dudx + dudr * xhat
667 +             dudy = dudy + dudr * yhat
668 +             dudz = dudz + dudr * zhat
669 +
670            else
671               vterm = pre11 * q_i * q_j * riji
620 –
672               vpair = vpair + vterm
673 <             epot = epot + sw * vterm
673 >             epot = epot + sw*vterm
674              
675               dudr  = - sw * vterm * riji
676              
# Line 633 | Line 684 | contains
684  
685         if (j_is_Dipole) then
686  
687 <          pref = sw * pre12 * q_i * mu_j
687 >          pref = pre12 * q_i * mu_j
688  
689 <          if (corrMethod .eq. 1) then
689 >          if (summationMethod .eq. UNDAMPED_WOLF) then
690               ri2 = riji * riji
691               ri3 = ri2 * riji
692  
693 +             pref = pre12 * q_i * mu_j
694               vterm = - pref * ct_j * (ri2 - rcuti2)
695 <             vpair = vpair + swi*vterm
696 <             epot = epot + vterm
695 >             vpair = vpair + vterm
696 >             epot = epot + sw*vterm
697              
698               !! this has a + sign in the () because the rij vector is
699               !! r_j - r_i and the charge-dipole potential takes the origin
700               !! as the point dipole, which is atom j in this case.
701              
702 <             dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
702 >             dudx = dudx - sw*pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
703                    - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
704 <             dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
704 >             dudy = dudy - sw*pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
705                    - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
706 <             dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
706 >             dudz = dudz - sw*pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
707                    - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
708              
709 <             duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 )
710 <             duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 )
711 <             duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 )
709 >             duduz_j(1) = duduz_j(1) - sw*pref*( ri2*xhat - d(1)*rcuti3 )
710 >             duduz_j(2) = duduz_j(2) - sw*pref*( ri2*yhat - d(2)*rcuti3 )
711 >             duduz_j(3) = duduz_j(3) - sw*pref*( ri2*zhat - d(3)*rcuti3 )
712  
713 +          elseif (summationMethod .eq. REACTION_FIELD) then
714 +             ri2 = riji * riji
715 +             ri3 = ri2 * riji
716 +    
717 +             pref = pre12 * q_i * mu_j
718 +             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
719 +             vpair = vpair + vterm
720 +             epot = epot + sw*vterm
721 +            
722 +             !! this has a + sign in the () because the rij vector is
723 +             !! r_j - r_i and the charge-dipole potential takes the origin
724 +             !! as the point dipole, which is atom j in this case.
725 +            
726 +             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
727 +                                     preRF2*uz_j(1) )
728 +             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
729 +                                     preRF2*uz_j(2) )
730 +             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
731 +                                     preRF2*uz_j(3) )        
732 +             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
733 +             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
734 +             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
735 +
736            else
737               if (j_is_SplitDipole) then
738                  BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
# Line 671 | Line 746 | contains
746               ri2 = ri * ri
747               ri3 = ri2 * ri
748               sc2 = scale * scale
749 <            
749 >
750 >             pref = pre12 * q_i * mu_j
751               vterm = - pref * ct_j * ri2 * scale
752 <             vpair = vpair + swi * vterm
753 <             epot = epot + vterm
752 >             vpair = vpair + vterm
753 >             epot = epot + sw*vterm
754              
755               !! this has a + sign in the () because the rij vector is
756               !! r_j - r_i and the charge-dipole potential takes the origin
757               !! as the point dipole, which is atom j in this case.
758              
759 <             dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
760 <             dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
761 <             dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
759 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
760 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
761 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
762              
763 <             duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale
764 <             duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale
765 <             duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale
763 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
764 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
765 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
766  
767            endif
768         endif
# Line 699 | Line 775 | contains
775            cy2 = cy_j * cy_j
776            cz2 = cz_j * cz_j
777  
778 <
779 <          pref =  sw * pre14 * q_i / 3.0_dp
704 <
705 <          if (corrMethod .eq. 1) then
778 >          if (summationMethod .eq. UNDAMPED_WOLF) then
779 >             pref =  pre14 * q_i / 3.0_dp
780               vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
781                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
782                    qzz_j * (3.0_dp*cz2 - 1.0_dp) )
783               vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
784                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
785                    qzz_j * (3.0_dp*cz2 - 1.0_dp) )
786 <             vpair = vpair + swi*( vterm1 - vterm2 )
787 <             epot = epot + ( vterm1 - vterm2 )
786 >             vpair = vpair + ( vterm1 - vterm2 )
787 >             epot = epot + sw*( vterm1 - vterm2 )
788              
789               dudx = dudx - (5.0_dp * &
790 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( &
790 >                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + sw*pref * ( &
791                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
792                    qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
793                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
# Line 721 | Line 795 | contains
795                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
796                    qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
797               dudy = dudy - (5.0_dp * &
798 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( &
798 >                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + sw*pref * ( &
799                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
800                    qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
801                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
# Line 729 | Line 803 | contains
803                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
804                    qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
805               dudz = dudz - (5.0_dp * &
806 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( &
806 >                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + sw*pref * ( &
807                    (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
808                    qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
809                    (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
# Line 737 | Line 811 | contains
811                    (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
812                    qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
813              
814 <             dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - &
814 >             dudux_j(1) = dudux_j(1) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*xhat) -&
815                    rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
816 <             dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - &
816 >             dudux_j(2) = dudux_j(2) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*yhat) -&
817                    rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
818 <             dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - &
818 >             dudux_j(3) = dudux_j(3) + sw*pref*(ri3*(qxx_j*6.0_dp*cx_j*zhat) -&
819                    rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
820              
821 <             duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - &
821 >             duduy_j(1) = duduy_j(1) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*xhat) -&
822                    rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
823 <             duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - &
823 >             duduy_j(2) = duduy_j(2) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*yhat) -&
824                    rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
825 <             duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - &
825 >             duduy_j(3) = duduy_j(3) + sw*pref*(ri3*(qyy_j*6.0_dp*cy_j*zhat) -&
826                    rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
827              
828 <             duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - &
828 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*xhat) -&
829                    rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
830 <             duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - &
830 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*yhat) -&
831                    rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
832 <             duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - &
832 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(qzz_j*6.0_dp*cz_j*zhat) -&
833                    rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
834          
835            else
836 +             pref =  pre14 * q_i / 3.0_dp
837               vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
838                    qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
839                    qzz_j * (3.0_dp*cz2 - 1.0_dp))
840 <             vpair = vpair + swi * vterm
841 <             epot = epot + vterm
840 >             vpair = vpair + vterm
841 >             epot = epot + sw*vterm
842              
843 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
843 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
844                    qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
845                    qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
846                    qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
847 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
847 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
848                    qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
849                    qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
850                    qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
851 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
851 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
852                    qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
853                    qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
854                    qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
855              
856 <             dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
857 <             dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
858 <             dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
856 >             dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
857 >             dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
858 >             dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
859              
860 <             duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
861 <             duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
862 <             duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
860 >             duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
861 >             duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
862 >             duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
863              
864 <             duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
865 <             duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
866 <             duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
864 >             duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
865 >             duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
866 >             duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
867            
868            endif
869         endif
# Line 797 | Line 872 | contains
872      if (i_is_Dipole) then
873  
874         if (j_is_Charge) then
875 <
876 <          pref = sw * pre12 * q_j * mu_i
877 <
878 <          if (corrMethod .eq. 1) then
875 >          
876 >          pref = pre12 * q_j * mu_i
877 >          
878 >          if (summationMethod .eq. UNDAMPED_WOLF) then
879               ri2 = riji * riji
880               ri3 = ri2 * riji
881  
882 +             pref = pre12 * q_j * mu_i
883               vterm = pref * ct_i * (ri2 - rcuti2)
884 <             vpair = vpair + swi * vterm
885 <             epot = epot + vterm
884 >             vpair = vpair + vterm
885 >             epot = epot + sw*vterm
886              
887 <             !! this has a + sign in the () because the rij vector is
812 <             !! r_j - r_i and the charge-dipole potential takes the origin
813 <             !! as the point dipole, which is atom j in this case.
814 <            
815 <             dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
887 >             dudx = dudx + sw*pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
888                    - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
889 <             dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
889 >             dudy = dudy + sw*pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
890                    - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
891 <             dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
891 >             dudz = dudz + sw*pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
892                    - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
893              
894 <             duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 )
895 <             duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 )
896 <             duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 )
894 >             duduz_i(1) = duduz_i(1) + sw*pref*( ri2*xhat - d(1)*rcuti3 )
895 >             duduz_i(2) = duduz_i(2) + sw*pref*( ri2*yhat - d(2)*rcuti3 )
896 >             duduz_i(3) = duduz_i(3) + sw*pref*( ri2*zhat - d(3)*rcuti3 )
897  
898 +          elseif (summationMethod .eq. REACTION_FIELD) then
899 +             ri2 = riji * riji
900 +             ri3 = ri2 * riji
901 +
902 +             pref = pre12 * q_j * mu_i
903 +             vterm = pref * ct_i * ( ri2 - preRF2*rij )
904 +             vpair = vpair + vterm
905 +             epot = epot + sw*vterm
906 +            
907 +             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
908 +                  preRF2*uz_i(1) )
909 +             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
910 +                  preRF2*uz_i(2) )
911 +             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
912 +                  preRF2*uz_i(3) )
913 +            
914 +             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
915 +             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
916 +             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
917 +
918            else
919               if (i_is_SplitDipole) then
920                  BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
# Line 836 | Line 928 | contains
928               ri2 = ri * ri
929               ri3 = ri2 * ri
930               sc2 = scale * scale
931 <            
931 >
932 >             pref = pre12 * q_j * mu_i
933               vterm = pref * ct_i * ri2 * scale
934 <             vpair = vpair + swi * vterm
935 <             epot = epot + vterm
934 >             vpair = vpair + vterm
935 >             epot = epot + sw*vterm
936              
937 <             dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
938 <             dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
939 <             dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
937 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
938 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
939 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
940              
941 <             duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale
942 <             duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale
943 <             duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale
941 >             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
942 >             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
943 >             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
944            endif
945         endif
946 <
946 >      
947         if (j_is_Dipole) then
948  
949 <          pref = sw * pre22 * mu_i * mu_j
949 >          if (summationMethod .eq. UNDAMPED_WOLF) then
950 > !!$             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
951 > !!$
952 > !!$             ri2 = riji * riji
953 > !!$             ri3 = ri2 * riji
954 > !!$             ri4 = ri2 * ri2
955 > !!$
956 > !!$             pref = pre22 * mu_i * mu_j
957 > !!$             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
958 > !!$             vpair = vpair + vterm
959 > !!$             epot = epot + sw*vterm
960 > !!$            
961 > !!$             a1 = 5.0d0 * ct_i * ct_j - ct_ij
962 > !!$            
963 > !!$             dudx = dudx + sw*pref*3.0d0*( &
964 > !!$                  ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) &
965 > !!$                  - rcuti4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) )
966 > !!$             dudy = dudy + sw*pref*3.0d0*( &
967 > !!$                  ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) &
968 > !!$                  - rcuti4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) )
969 > !!$             dudz = dudz + sw*pref*3.0d0*( &
970 > !!$                  ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) &
971 > !!$                  - rcuti4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) )
972 > !!$            
973 > !!$             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
974 > !!$                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*xhat))
975 > !!$             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
976 > !!$                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*yhat))
977 > !!$             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
978 > !!$                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*zhat))
979 > !!$             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
980 > !!$                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*xhat))
981 > !!$             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
982 > !!$                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*yhat))
983 > !!$             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
984 > !!$                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*zhat))
985 >          
986 >          elseif (summationMethod .eq. DAMPED_WOLF) then
987 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
988 >            
989 >             ri2 = riji * riji
990 >             ri3 = ri2 * riji
991 >             ri4 = ri2 * ri2
992 >             sc2 = scale * scale
993 >            
994 >             pref = pre22 * mu_i * mu_j
995 >             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j)
996 >             vpair = vpair + vterm
997 >             epot = epot + sw*vterm
998 >            
999 >             a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1000 >            
1001 >             dudx = dudx + sw*pref*3.0d0*ri4*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1002 >             dudy = dudy + sw*pref*3.0d0*ri4*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1003 >             dudz = dudz + sw*pref*3.0d0*ri4*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1004 >            
1005 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 *(uz_j(1) - 3.0d0*ct_j*xhat)
1006 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 *(uz_j(2) - 3.0d0*ct_j*yhat)
1007 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 *(uz_j(3) - 3.0d0*ct_j*zhat)
1008 >            
1009 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 *(uz_i(1) - 3.0d0*ct_i*xhat)
1010 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 *(uz_i(2) - 3.0d0*ct_i*yhat)
1011 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 *(uz_i(3) - 3.0d0*ct_i*zhat)
1012 >            
1013 >          elseif (summationMethod .eq. REACTION_FIELD) then
1014 >             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
1015  
858 –          if (corrMethod .eq. 1) then
1016               ri2 = riji * riji
1017               ri3 = ri2 * riji
1018               ri4 = ri2 * ri2
1019  
1020 <             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
1021 <             vpair = vpair + swi * vterm
1022 <             epot = epot + vterm
1020 >             pref = pre22 * mu_i * mu_j
1021 >              
1022 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
1023 >                  preRF2*ct_ij )
1024 >             vpair = vpair + vterm
1025 >             epot = epot + sw*vterm
1026              
1027               a1 = 5.0d0 * ct_i * ct_j - ct_ij
1028              
1029 <             dudx = dudx + pref*3.0d0*ri4 &
1030 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - &
1031 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
1032 <             dudy = dudy + pref*3.0d0*ri4 &
1033 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - &
1034 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
875 <             dudz = dudz + pref*3.0d0*ri4 &
876 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - &
877 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
1029 >             dudx = dudx + sw*pref*3.0d0*ri4 &
1030 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1031 >             dudy = dudy + sw*pref*3.0d0*ri4 &
1032 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1033 >             dudz = dudz + sw*pref*3.0d0*ri4 &
1034 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1035              
1036 <             duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) &
1037 <                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
1038 <             duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) &
1039 <                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
1040 <             duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) &
1041 <                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
1042 <             duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) &
1043 <                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
1044 <             duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) &
1045 <                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
1046 <             duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) &
1047 <                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
1036 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1037 >                  - preRF2*uz_j(1))
1038 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1039 >                  - preRF2*uz_j(2))
1040 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1041 >                  - preRF2*uz_j(3))
1042 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1043 >                  - preRF2*uz_i(1))
1044 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1045 >                  - preRF2*uz_i(2))
1046 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1047 >                  - preRF2*uz_i(3))
1048 >
1049            else
892 –            
1050               if (i_is_SplitDipole) then
1051                  if (j_is_SplitDipole) then
1052                     BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
# Line 916 | Line 1073 | contains
1073               ri4 = ri2 * ri2
1074               sc2 = scale * scale
1075              
1076 +             pref = pre22 * mu_i * mu_j
1077               vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1078 <             vpair = vpair + swi * vterm
1079 <             epot = epot + vterm
1078 >             vpair = vpair + vterm
1079 >             epot = epot + sw*vterm
1080              
1081               a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
1082              
1083 <             dudx = dudx + pref*3.0d0*ri4*scale &
1084 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1085 <             dudy = dudy + pref*3.0d0*ri4*scale &
1086 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1087 <             dudz = dudz + pref*3.0d0*ri4*scale &
1088 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1083 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
1084 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
1085 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
1086 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
1087 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
1088 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
1089              
1090 <             duduz_i(1) = duduz_i(1) + pref*ri3 &
1091 <                  *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1092 <             duduz_i(2) = duduz_i(2) + pref*ri3 &
1093 <                  *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1094 <             duduz_i(3) = duduz_i(3) + pref*ri3 &
1095 <                  *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1090 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
1091 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1092 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
1093 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1094 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
1095 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1096              
1097 <             duduz_j(1) = duduz_j(1) + pref*ri3 &
1098 <                  *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1099 <             duduz_j(2) = duduz_j(2) + pref*ri3 &
1100 <                  *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1101 <             duduz_j(3) = duduz_j(3) + pref*ri3 &
1102 <                  *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1097 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
1098 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1099 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
1100 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1101 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
1102 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1103            endif
1104         endif
1105      endif
# Line 956 | Line 1114 | contains
1114            cy2 = cy_i * cy_i
1115            cz2 = cz_i * cz_i
1116  
1117 <          pref = sw * pre14 * q_j / 3.0_dp
1118 <
961 <          if (corrMethod .eq. 1) then
1117 >          if (summationMethod .eq. UNDAMPED_WOLF) then
1118 >             pref = pre14 * q_j / 3.0_dp
1119               vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1120                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1121                    qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1122               vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1123                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1124                    qzz_i * (3.0_dp*cz2 - 1.0_dp) )
1125 <             vpair = vpair + swi * ( vterm1 - vterm2 )
1126 <             epot = epot + ( vterm1 - vterm2 )
1125 >             vpair = vpair + ( vterm1 - vterm2 )
1126 >             epot = epot + sw*( vterm1 - vterm2 )
1127              
1128 <             dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + &
1129 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1128 >             dudx = dudx - sw*(5.0_dp*(vterm1*riji*xhat-vterm2*rcuti2*d(1))) +&
1129 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
1130                    qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
1131                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
1132                    qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
1133                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
1134                    qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
1135 <             dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + &
1136 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1135 >             dudy = dudy - sw*(5.0_dp*(vterm1*riji*yhat-vterm2*rcuti2*d(2))) +&
1136 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
1137                    qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
1138                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1139                    qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1140                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1141                    qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1142 <             dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + &
1143 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1142 >             dudz = dudz - sw*(5.0_dp*(vterm1*riji*zhat-vterm2*rcuti2*d(3))) +&
1143 >                  sw*pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1144                    qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1145                    (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1146                    qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
1147                    (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
1148                    qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
1149              
1150 <             dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - &
1150 >             dudux_i(1) = dudux_i(1) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*xhat) -&
1151                    rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1152 <             dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - &
1152 >             dudux_i(2) = dudux_i(2) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*yhat) -&
1153                    rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1154 <             dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - &
1154 >             dudux_i(3) = dudux_i(3) + sw*pref*(ri3*(qxx_i*6.0_dp*cx_i*zhat) -&
1155                    rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1156              
1157 <             duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - &
1157 >             duduy_i(1) = duduy_i(1) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*xhat) -&
1158                    rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1159 <             duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - &
1159 >             duduy_i(2) = duduy_i(2) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*yhat) -&
1160                    rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1161 <             duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - &
1161 >             duduy_i(3) = duduy_i(3) + sw*pref*(ri3*(qyy_i*6.0_dp*cy_i*zhat) -&
1162                    rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1163              
1164 <             duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - &
1164 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*xhat) -&
1165                    rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1166 <             duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - &
1166 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*yhat) -&
1167                    rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1168 <             duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - &
1168 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(qzz_i*6.0_dp*cz_i*zhat) -&
1169                    rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
1170  
1171            else
1172 +             pref = pre14 * q_j / 3.0_dp
1173               vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1174                    qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1175                    qzz_i * (3.0_dp*cz2 - 1.0_dp))
1176 <             vpair = vpair + swi * vterm
1177 <             epot = epot + vterm
1176 >             vpair = vpair + vterm
1177 >             epot = epot + sw*vterm
1178              
1179 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
1179 >             dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
1180                    qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1181                    qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1182                    qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1183 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
1183 >             dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
1184                    qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1185                    qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1186                    qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1187 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
1187 >             dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
1188                    qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1189                    qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1190                    qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1191              
1192 <             dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat)
1193 <             dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat)
1194 <             dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat)
1192 >             dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
1193 >             dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
1194 >             dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1195              
1196 <             duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat)
1197 <             duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat)
1198 <             duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat)
1196 >             duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1197 >             duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1198 >             duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1199              
1200 <             duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat)
1201 <             duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat)
1202 <             duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat)
1200 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1201 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1202 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1203            endif
1204         endif
1205      endif
# Line 1049 | Line 1207 | contains
1207  
1208      if (do_pot) then
1209   #ifdef IS_MPI
1210 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1211 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1210 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1211 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1212   #else
1213         pot = pot + epot
1214   #endif
# Line 1155 | Line 1313 | contains
1313      return
1314    end subroutine doElectrostaticPair
1315  
1158 –  !! calculates the switching functions and their derivatives for a given
1159 –  subroutine calc_switch(r, mu, scale, dscale)
1160 –
1161 –    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
1164 –
1165 –    ! distances must be in angstroms
1166 –    rl = 2.75d0
1167 –    ru = 3.75d0
1168 –    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1169 –    minRatio = mulow / (mu*mu)
1170 –    scaleVal = 1.0d0 - minRatio
1171 –    
1172 –    if (r.lt.rl) then
1173 –       scale = minRatio
1174 –       dscale = 0.0d0
1175 –    elseif (r.gt.ru) then
1176 –       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
1186 –
1316    subroutine destroyElectrostaticTypes()
1317  
1318      if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1319  
1320    end subroutine destroyElectrostaticTypes
1321  
1322 +  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1323 +    logical, intent(in) :: do_pot
1324 +    integer, intent(in) :: atom1
1325 +    integer :: atid1
1326 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1327 +    real(kind=dp), dimension(3,nLocal) :: t
1328 +    real(kind=dp) :: mu1, c1
1329 +    real(kind=dp) :: preVal, epot, mypot
1330 +    real(kind=dp) :: eix, eiy, eiz
1331 +
1332 +    ! this is a local only array, so we use the local atom type id's:
1333 +    atid1 = atid(atom1)
1334 +
1335 +    if (.not.summationMethodChecked) then
1336 +       call checkSummationMethod()
1337 +    endif
1338 +    
1339 +    if (summationMethod .eq. REACTION_FIELD) then
1340 +       if (ElectrostaticMap(atid1)%is_Dipole) then
1341 +          mu1 = getDipoleMoment(atid1)
1342 +          
1343 +          preVal = pre22 * preRF2 * mu1*mu1
1344 +          mypot = mypot - 0.5d0*preVal
1345 +          
1346 +          ! The self-correction term adds into the reaction field vector
1347 +          
1348 +          eix = preVal * eFrame(3,atom1)
1349 +          eiy = preVal * eFrame(6,atom1)
1350 +          eiz = preVal * eFrame(9,atom1)
1351 +          
1352 +          ! once again, this is self-self, so only the local arrays are needed
1353 +          ! even for MPI jobs:
1354 +          
1355 +          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1356 +               eFrame(9,atom1)*eiy
1357 +          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1358 +               eFrame(3,atom1)*eiz
1359 +          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1360 +               eFrame(6,atom1)*eix
1361 +          
1362 +       endif
1363 +
1364 +    elseif (summationMethod .eq. UNDAMPED_WOLF) then
1365 +       if (ElectrostaticMap(atid1)%is_Charge) then
1366 +          c1 = getCharge(atid1)
1367 +          
1368 +          mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1369 +       endif
1370 +      
1371 +    elseif (summationMethod .eq. DAMPED_WOLF) then
1372 +       if (ElectrostaticMap(atid1)%is_Charge) then
1373 +          c1 = getCharge(atid1)
1374 +          
1375 +          mypot = mypot - (constERFC * rcuti * 0.5_dp + &
1376 +               dampingAlpha*invRootPi) * c1 * c1      
1377 +       endif
1378 +    endif
1379 +    
1380 +    return
1381 +  end subroutine self_self
1382 +
1383 +  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1384 +       f, t, do_pot)
1385 +    logical, intent(in) :: do_pot
1386 +    integer, intent(in) :: atom1
1387 +    integer, intent(in) :: atom2
1388 +    logical :: i_is_Charge, j_is_Charge
1389 +    logical :: i_is_Dipole, j_is_Dipole
1390 +    integer :: atid1
1391 +    integer :: atid2
1392 +    real(kind=dp), intent(in) :: rij
1393 +    real(kind=dp), intent(in) :: sw
1394 +    real(kind=dp), intent(in), dimension(3) :: d
1395 +    real(kind=dp), intent(inout) :: vpair
1396 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1397 +    real(kind=dp), dimension(3,nLocal) :: f
1398 +    real(kind=dp), dimension(3,nLocal) :: t
1399 +    real (kind = dp), dimension(3) :: duduz_i
1400 +    real (kind = dp), dimension(3) :: duduz_j
1401 +    real (kind = dp), dimension(3) :: uz_i
1402 +    real (kind = dp), dimension(3) :: uz_j
1403 +    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1404 +    real(kind=dp) :: xhat, yhat, zhat
1405 +    real(kind=dp) :: ct_i, ct_j
1406 +    real(kind=dp) :: ri2, ri3, riji, vterm
1407 +    real(kind=dp) :: pref, preVal, rfVal, myPot
1408 +    real(kind=dp) :: dudx, dudy, dudz, dudr
1409 +
1410 +    if (.not.summationMethodChecked) then
1411 +       call checkSummationMethod()
1412 +    endif
1413 +
1414 +    dudx = 0.0d0
1415 +    dudy = 0.0d0
1416 +    dudz = 0.0d0
1417 +
1418 +    riji = 1.0d0/rij
1419 +
1420 +    xhat = d(1) * riji
1421 +    yhat = d(2) * riji
1422 +    zhat = d(3) * riji
1423 +
1424 +    ! this is a local only array, so we use the local atom type id's:
1425 +    atid1 = atid(atom1)
1426 +    atid2 = atid(atom2)
1427 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1428 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1429 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1430 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1431 +
1432 +    if (i_is_Charge.and.j_is_Charge) then
1433 +       q_i = ElectrostaticMap(atid1)%charge
1434 +       q_j = ElectrostaticMap(atid2)%charge
1435 +      
1436 +       preVal = pre11 * q_i * q_j
1437 +       rfVal = preRF*rij*rij
1438 +       vterm = preVal * rfVal
1439 +      
1440 +       myPot = myPot + sw*vterm
1441 +      
1442 +       dudr  = sw*preVal * 2.0d0*rfVal*riji
1443 +      
1444 +       dudx = dudx + dudr * xhat
1445 +       dudy = dudy + dudr * yhat
1446 +       dudz = dudz + dudr * zhat
1447 +      
1448 +    elseif (i_is_Charge.and.j_is_Dipole) then
1449 +       q_i = ElectrostaticMap(atid1)%charge
1450 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1451 +       uz_j(1) = eFrame(3,atom2)
1452 +       uz_j(2) = eFrame(6,atom2)
1453 +       uz_j(3) = eFrame(9,atom2)
1454 +       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1455 +      
1456 +       ri2 = riji * riji
1457 +       ri3 = ri2 * riji
1458 +      
1459 +       pref = pre12 * q_i * mu_j
1460 +       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1461 +       myPot = myPot + sw*vterm
1462 +      
1463 +       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1464 +            - preRF2*uz_j(1) )
1465 +       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1466 +            - preRF2*uz_j(2) )
1467 +       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1468 +            - preRF2*uz_j(3) )
1469 +      
1470 +       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1471 +       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1472 +       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1473 +      
1474 +    elseif (i_is_Dipole.and.j_is_Charge) then
1475 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1476 +       q_j = ElectrostaticMap(atid2)%charge
1477 +       uz_i(1) = eFrame(3,atom1)
1478 +       uz_i(2) = eFrame(6,atom1)
1479 +       uz_i(3) = eFrame(9,atom1)
1480 +       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1481 +      
1482 +       ri2 = riji * riji
1483 +       ri3 = ri2 * riji
1484 +      
1485 +       pref = pre12 * q_j * mu_i
1486 +       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1487 +       myPot = myPot + sw*vterm
1488 +      
1489 +       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1490 +            - preRF2*uz_i(1) )
1491 +       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1492 +            - preRF2*uz_i(2) )
1493 +       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1494 +            - preRF2*uz_i(3) )
1495 +      
1496 +       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1497 +       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1498 +       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1499 +      
1500 +    endif
1501 +      
1502 +
1503 +    ! accumulate the forces and torques resulting from the self term
1504 +    f(1,atom1) = f(1,atom1) + dudx
1505 +    f(2,atom1) = f(2,atom1) + dudy
1506 +    f(3,atom1) = f(3,atom1) + dudz
1507 +    
1508 +    f(1,atom2) = f(1,atom2) - dudx
1509 +    f(2,atom2) = f(2,atom2) - dudy
1510 +    f(3,atom2) = f(3,atom2) - dudz
1511 +    
1512 +    if (i_is_Dipole) then
1513 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1514 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1515 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1516 +    elseif (j_is_Dipole) then
1517 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1518 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1519 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1520 +    endif
1521 +
1522 +    return
1523 +  end subroutine rf_self_excludes
1524 +
1525   end module electrostatic_module

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines