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root/group/trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90
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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2309 by chrisfen, Sun Sep 18 20:45:38 2005 UTC vs.
Revision 2439 by chrisfen, Tue Nov 15 19:42:22 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 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
62  
63 +
64    !! these prefactors convert the multipole interactions into kcal / mol
65    !! all were computed assuming distances are measured in angstroms
66    !! Charge-Charge, assuming charges are measured in electrons
# Line 71 | Line 75 | module electrostatic_module
75    !! This unit is also known affectionately as an esu centi-barn.
76    real(kind=dp), parameter :: pre14 = 69.13373_dp
77  
78 <  !! variables to handle different summation methods for long-range electrostatics:
78 >  !! variables to handle different summation methods for long-range
79 >  !! electrostatics:
80    integer, save :: summationMethod = NONE
81 +  integer, save :: screeningMethod = UNDAMPED
82    logical, save :: summationMethodChecked = .false.
83    real(kind=DP), save :: defaultCutoff = 0.0_DP
84 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85    logical, save :: haveDefaultCutoff = .false.
86    real(kind=DP), save :: dampingAlpha = 0.0_DP
87 +  real(kind=DP), save :: alpha2 = 0.0_DP
88    logical, save :: haveDampingAlpha = .false.
89 <  real(kind=DP), save :: dielectric = 0.0_DP
89 >  real(kind=DP), save :: dielectric = 1.0_DP
90    logical, save :: haveDielectric = .false.
83 –  real(kind=DP), save :: constERFC = 0.0_DP
91    real(kind=DP), save :: constEXP = 0.0_DP
92 <  logical, save :: haveDWAconstants = .false.
93 <  real(kind=dp), save :: rcuti = 0.0_dp
94 <  real(kind=dp), save :: rcuti2 = 0.0_dp
95 <  real(kind=dp), save :: rcuti3 = 0.0_dp
96 <  real(kind=dp), save :: rcuti4 = 0.0_dp
97 <
92 >  real(kind=dp), save :: rcuti = 0.0_DP
93 >  real(kind=dp), save :: rcuti2 = 0.0_DP
94 >  real(kind=dp), save :: rcuti3 = 0.0_DP
95 >  real(kind=dp), save :: rcuti4 = 0.0_DP
96 >  real(kind=dp), save :: alphaPi = 0.0_DP
97 >  real(kind=dp), save :: invRootPi = 0.0_DP
98 >  real(kind=dp), save :: rrf = 1.0_DP
99 >  real(kind=dp), save :: rt = 1.0_DP
100 >  real(kind=dp), save :: rrfsq = 1.0_DP
101 >  real(kind=dp), save :: preRF = 0.0_DP
102 >  real(kind=dp), save :: preRF2 = 0.0_DP
103 >  real(kind=dp), save :: f0 = 1.0_DP
104 >  real(kind=dp), save :: f1 = 1.0_DP
105 >  real(kind=dp), save :: f2 = 0.0_DP
106 >  real(kind=dp), save :: f0c = 1.0_DP
107 >  real(kind=dp), save :: f1c = 1.0_DP
108 >  real(kind=dp), save :: f2c = 0.0_DP
109  
110 + #ifdef __IFC
111 + ! error function for ifc version > 7.
112 +  double precision, external :: derfc
113 + #endif
114 +  
115    public :: setElectrostaticSummationMethod
116 +  public :: setScreeningMethod
117    public :: setElectrostaticCutoffRadius
118 <  public :: setDampedWolfAlpha
118 >  public :: setDampingAlpha
119    public :: setReactionFieldDielectric
120    public :: newElectrostaticType
121    public :: setCharge
# Line 101 | Line 125 | module electrostatic_module
125    public :: doElectrostaticPair
126    public :: getCharge
127    public :: getDipoleMoment
104 –  public :: pre22
128    public :: destroyElectrostaticTypes
129 +  public :: self_self
130 +  public :: rf_self_excludes
131  
132    type :: Electrostatic
133       integer :: c_ident
# Line 129 | Line 154 | contains
154      endif
155  
156      summationMethod = the_ESM
157 +
158    end subroutine setElectrostaticSummationMethod
159  
160 <  subroutine setElectrostaticCutoffRadius(thisRcut)
160 >  subroutine setScreeningMethod(the_SM)
161 >    integer, intent(in) :: the_SM    
162 >    screeningMethod = the_SM
163 >  end subroutine setScreeningMethod
164 >
165 >  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
166      real(kind=dp), intent(in) :: thisRcut
167 +    real(kind=dp), intent(in) :: thisRsw
168      defaultCutoff = thisRcut
169 +    rrf = defaultCutoff
170 +    rt = thisRsw
171      haveDefaultCutoff = .true.
172    end subroutine setElectrostaticCutoffRadius
173  
174 <  subroutine setDampedWolfAlpha(thisAlpha)
174 >  subroutine setDampingAlpha(thisAlpha)
175      real(kind=dp), intent(in) :: thisAlpha
176      dampingAlpha = thisAlpha
177 +    alpha2 = dampingAlpha*dampingAlpha
178      haveDampingAlpha = .true.
179 <  end subroutine setDampedWolfAlpha
179 >  end subroutine setDampingAlpha
180    
181    subroutine setReactionFieldDielectric(thisDielectric)
182      real(kind=dp), intent(in) :: thisDielectric
# Line 370 | Line 405 | contains
405      rcuti3 = rcuti2*rcuti
406      rcuti4 = rcuti2*rcuti2
407  
408 <    if (summationMethod .eq. DAMPED_WOLF) then
409 <       if (.not.haveDWAconstants) then
410 <          
376 <          if (.not.haveDampingAlpha) then
377 <             call handleError("checkSummationMethod", "no Damping Alpha set!")
378 <          endif
379 <          
380 <          if (.not.haveDefaultCutoff) then
381 <             call handleError("checkSummationMethod", "no Default Cutoff set!")
382 <          endif
383 <
384 <          constEXP = exp(-dampingAlpha*dampingAlpha*defaultCutoff*defaultCutoff)
385 <          constERFC = erfc(dampingAlpha*defaultCutoff)
386 <          
387 <          haveDWAconstants = .true.
408 >    if (screeningMethod .eq. DAMPED) then
409 >       if (.not.haveDampingAlpha) then
410 >          call handleError("checkSummationMethod", "no Damping Alpha set!")
411         endif
412 +      
413 +       if (.not.haveDefaultCutoff) then
414 +          call handleError("checkSummationMethod", "no Default Cutoff set!")
415 +       endif
416 +
417 +       constEXP = exp(-alpha2*defaultCutoff*defaultCutoff)
418 +       invRootPi = 0.56418958354775628695d0
419 +       alphaPi = 2.0d0*dampingAlpha*invRootPi
420 +       f0c = derfc(dampingAlpha*defaultCutoff)
421 +       f1c = alphaPi*defaultCutoff*constEXP + f0c
422 +       f2c = alphaPi*2.0d0*alpha2*constEXP*rcuti2
423 +
424      endif
425  
426      if (summationMethod .eq. REACTION_FIELD) then
427 <       if (.not.haveDielectric) then
428 <          call handleError("checkSummationMethod", "no reaction field Dielectric set!")
427 >       if (haveDielectric) then
428 >          defaultCutoff2 = defaultCutoff*defaultCutoff
429 >          preRF = (dielectric-1.0d0) / &
430 >               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
431 >          preRF2 = 2.0d0*preRF
432 >       else
433 >          call handleError("checkSummationMethod", "Dielectric not set")
434         endif
435 +      
436      endif
437  
438      summationMethodChecked = .true.
439    end subroutine checkSummationMethod
440  
441  
401 –
442    subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
443         vpair, fpair, pot, eFrame, f, t, do_pot)
444  
# Line 410 | Line 450 | contains
450      real(kind=dp), intent(in) :: rij, r2, sw
451      real(kind=dp), intent(in), dimension(3) :: d
452      real(kind=dp), intent(inout) :: vpair
453 <    real(kind=dp), intent(inout), dimension(3) :: fpair
453 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
454  
455 <    real( kind = dp ) :: pot, swi
455 >    real( kind = dp ) :: pot
456      real( kind = dp ), dimension(9,nLocal) :: eFrame
457      real( kind = dp ), dimension(3,nLocal) :: f
458 +    real( kind = dp ), dimension(3,nLocal) :: felec
459      real( kind = dp ), dimension(3,nLocal) :: t
460  
461      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
# Line 432 | Line 473 | contains
473      real (kind=dp) :: cx_i, cy_i, cz_i
474      real (kind=dp) :: cx_j, cy_j, cz_j
475      real (kind=dp) :: cx2, cy2, cz2
476 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
476 >    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
477      real (kind=dp) :: riji, ri, ri2, ri3, ri4
478      real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
479      real (kind=dp) :: xhat, yhat, zhat
480      real (kind=dp) :: dudx, dudy, dudz
481 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
481 >    real (kind=dp) :: scale, sc2, bigR
482 >    real (kind=dp) :: varEXP
483 >    real (kind=dp) :: pot_term
484 >    real (kind=dp) :: preVal, rfVal
485  
486      if (.not.allocated(ElectrostaticMap)) then
487         call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
# Line 448 | Line 492 | contains
492         call checkSummationMethod()
493      endif
494  
451 –
495   #ifdef IS_MPI
496      me1 = atid_Row(atom1)
497      me2 = atid_Col(atom2)
# Line 457 | Line 500 | contains
500      me2 = atid(atom2)
501   #endif
502  
503 + !!$    if (rij .ge. defaultCutoff) then
504 + !!$       write(*,*) 'warning: rij = ', rij, ' rcut = ', defaultCutoff, ' sw = ', sw
505 + !!$    endif
506 +
507      !! some variables we'll need independent of electrostatic type:
508  
509      riji = 1.0d0 / rij
510 <
510 >  
511      xhat = d(1) * riji
512      yhat = d(2) * riji
513      zhat = d(3) * riji
514  
468 –    swi = 1.0d0 / sw
469 –
515      !! logicals
516      i_is_Charge = ElectrostaticMap(me1)%is_Charge
517      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
# Line 585 | Line 630 | contains
630         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
631      endif
632    
588 – !!$    switcher = 1.0d0
589 – !!$    dswitcher = 0.0d0
590 – !!$    ebalance = 0.0d0
591 – !!$    ! weaken the dipole interaction at close range for TAP water
592 – !!$    if (j_is_Tap .and. i_is_Tap) then
593 – !!$      call calc_switch(rij, mu_i, switcher, dswitcher)
594 – !!$    endif
595 –
633      epot = 0.0_dp
634      dudx = 0.0_dp
635      dudy = 0.0_dp
# Line 609 | Line 646 | contains
646      if (i_is_Charge) then
647  
648         if (j_is_Charge) then
649 +          if (screeningMethod .eq. DAMPED) then
650 +             f0 = derfc(dampingAlpha*rij)
651 +             varEXP = exp(-alpha2*rij*rij)
652 +             f1 = alphaPi*rij*varEXP + f0
653 +          endif
654  
655 <          if (summationMethod .eq. 1) then
614 <             vterm = pre11 * q_i * q_j * (riji - rcuti)
655 >          preVal = pre11 * q_i * q_j
656  
657 <             vpair = vpair + vterm
658 <             epot = epot + sw * vterm
657 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
658 >             vterm = preVal * (riji*f0 - rcuti*f0c)
659              
660 <             dudr  = - sw * pre11 * q_i * q_j * (riji*riji*riji - rcuti2*rcuti)
660 >             dudr  = -sw * preVal * riji * riji * f1
661 >  
662 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
663 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
664 >                  f1c*rcuti2*(rij-defaultCutoff) )
665              
666 <             dudx = dudx + dudr * d(1)
667 <             dudy = dudy + dudr * d(2)
668 <             dudz = dudz + dudr * d(3)
669 <
666 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
667 >  
668 >          elseif (summationMethod .eq. REACTION_FIELD) then
669 >             rfVal = preRF*rij*rij
670 >             vterm = preVal * ( riji + rfVal )
671 >            
672 >             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
673 >  
674            else
675 <             vterm = pre11 * q_i * q_j * riji
627 <
628 <             vpair = vpair + vterm
629 <             epot = epot + sw * vterm
675 >             vterm = preVal * riji*f0
676              
677 <             dudr  = - sw * vterm * riji
678 <            
633 <             dudx = dudx + dudr * xhat
634 <             dudy = dudy + dudr * yhat
635 <             dudz = dudz + dudr * zhat
636 <
677 >             dudr  = - sw * preVal * riji*riji*f1
678 >  
679            endif
680  
681 +          vpair = vpair + vterm
682 +          epot = epot + sw*vterm
683 +
684 +          dudx = dudx + dudr * xhat
685 +          dudy = dudy + dudr * yhat
686 +          dudz = dudz + dudr * zhat
687 +
688         endif
689  
690         if (j_is_Dipole) then
691  
692 <          pref = sw * pre12 * q_i * mu_j
692 >          pref = pre12 * q_i * mu_j
693  
694 <          if (summationMethod .eq. 1) then
694 >          if (summationMethod .eq. REACTION_FIELD) then
695               ri2 = riji * riji
696               ri3 = ri2 * riji
697 <
698 <             vterm = - pref * ct_j * (ri2 - rcuti2)
699 <             vpair = vpair + swi*vterm
700 <             epot = epot + vterm
697 >    
698 >             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
699 >             vpair = vpair + vterm
700 >             epot = epot + sw*vterm
701              
702               !! this has a + sign in the () because the rij vector is
703               !! r_j - r_i and the charge-dipole potential takes the origin
704               !! as the point dipole, which is atom j in this case.
705              
706 <             dudx = dudx - pref * ( ri3*( uz_j(1) - 3.0d0*ct_j*xhat) &
707 <                  - rcuti3*( uz_j(1) - 3.0d0*ct_j*d(1)*rcuti ) )
708 <             dudy = dudy - pref * ( ri3*( uz_j(2) - 3.0d0*ct_j*yhat) &
709 <                  - rcuti3*( uz_j(2) - 3.0d0*ct_j*d(2)*rcuti ) )
710 <             dudz = dudz - pref * ( ri3*( uz_j(3) - 3.0d0*ct_j*zhat) &
711 <                  - rcuti3*( uz_j(3) - 3.0d0*ct_j*d(3)*rcuti ) )
712 <            
713 <             duduz_j(1) = duduz_j(1) - pref*( ri2*xhat - d(1)*rcuti3 )
714 <             duduz_j(2) = duduz_j(2) - pref*( ri2*yhat - d(2)*rcuti3 )
666 <             duduz_j(3) = duduz_j(3) - pref*( ri2*zhat - d(3)*rcuti3 )
706 >             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
707 >                                     preRF2*uz_j(1) )
708 >             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
709 >                                     preRF2*uz_j(2) )
710 >             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
711 >                                     preRF2*uz_j(3) )        
712 >             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
713 >             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
714 >             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
715  
716            else
717               if (j_is_SplitDipole) then
# Line 678 | Line 726 | contains
726               ri2 = ri * ri
727               ri3 = ri2 * ri
728               sc2 = scale * scale
729 <            
729 >
730               vterm = - pref * ct_j * ri2 * scale
731 <             vpair = vpair + swi * vterm
732 <             epot = epot + vterm
731 >             vpair = vpair + vterm
732 >             epot = epot + sw*vterm
733              
734               !! this has a + sign in the () because the rij vector is
735               !! r_j - r_i and the charge-dipole potential takes the origin
736               !! as the point dipole, which is atom j in this case.
737              
738 <             dudx = dudx - pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
739 <             dudy = dudy - pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
740 <             dudz = dudz - pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
738 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
739 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
740 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
741              
742 <             duduz_j(1) = duduz_j(1) - pref * ri2 * xhat * scale
743 <             duduz_j(2) = duduz_j(2) - pref * ri2 * yhat * scale
744 <             duduz_j(3) = duduz_j(3) - pref * ri2 * zhat * scale
742 >             duduz_j(1) = duduz_j(1) - sw*pref * ri2 * xhat * scale
743 >             duduz_j(2) = duduz_j(2) - sw*pref * ri2 * yhat * scale
744 >             duduz_j(3) = duduz_j(3) - sw*pref * ri2 * zhat * scale
745  
746            endif
747         endif
# Line 706 | Line 754 | contains
754            cy2 = cy_j * cy_j
755            cz2 = cz_j * cz_j
756  
757 <
758 <          pref =  sw * pre14 * q_i / 3.0_dp
759 <
760 <          if (summationMethod .eq. 1) then
761 <             vterm1 = pref * ri3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
762 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
715 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
716 <             vterm2 = pref * rcuti3*( qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
717 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
718 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp) )
719 <             vpair = vpair + swi*( vterm1 - vterm2 )
720 <             epot = epot + ( vterm1 - vterm2 )
721 <            
722 <             dudx = dudx - (5.0_dp * &
723 <                  (vterm1*riji*xhat - vterm2*rcuti2*d(1))) + pref * ( &
724 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(1)) - &
725 <                  qxx_j*2.0_dp*(xhat - rcuti*d(1))) + &
726 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(1)) - &
727 <                  qyy_j*2.0_dp*(xhat - rcuti*d(1))) + &
728 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(1)) - &
729 <                  qzz_j*2.0_dp*(xhat - rcuti*d(1))) )
730 <             dudy = dudy - (5.0_dp * &
731 <                  (vterm1*riji*yhat - vterm2*rcuti2*d(2))) + pref * ( &
732 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(2)) - &
733 <                  qxx_j*2.0_dp*(yhat - rcuti*d(2))) + &
734 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(2)) - &
735 <                  qyy_j*2.0_dp*(yhat - rcuti*d(2))) + &
736 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(2)) - &
737 <                  qzz_j*2.0_dp*(yhat - rcuti*d(2))) )
738 <             dudz = dudz - (5.0_dp * &
739 <                  (vterm1*riji*zhat - vterm2*rcuti2*d(3))) + pref * ( &
740 <                  (ri4 - rcuti4)*(qxx_j*(6.0_dp*cx_j*ux_j(3)) - &
741 <                  qxx_j*2.0_dp*(zhat - rcuti*d(3))) + &
742 <                  (ri4 - rcuti4)*(qyy_j*(6.0_dp*cy_j*uy_j(3)) - &
743 <                  qyy_j*2.0_dp*(zhat - rcuti*d(3))) + &
744 <                  (ri4 - rcuti4)*(qzz_j*(6.0_dp*cz_j*uz_j(3)) - &
745 <                  qzz_j*2.0_dp*(zhat - rcuti*d(3))) )
746 <            
747 <             dudux_j(1) = dudux_j(1) + pref * (ri3*(qxx_j*6.0_dp*cx_j*xhat) - &
748 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(1)))
749 <             dudux_j(2) = dudux_j(2) + pref * (ri3*(qxx_j*6.0_dp*cx_j*yhat) - &
750 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(2)))
751 <             dudux_j(3) = dudux_j(3) + pref * (ri3*(qxx_j*6.0_dp*cx_j*zhat) - &
752 <                  rcuti4*(qxx_j*6.0_dp*cx_j*d(3)))
753 <            
754 <             duduy_j(1) = duduy_j(1) + pref * (ri3*(qyy_j*6.0_dp*cy_j*xhat) - &
755 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(1)))
756 <             duduy_j(2) = duduy_j(2) + pref * (ri3*(qyy_j*6.0_dp*cy_j*yhat) - &
757 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(2)))
758 <             duduy_j(3) = duduy_j(3) + pref * (ri3*(qyy_j*6.0_dp*cy_j*zhat) - &
759 <                  rcuti4*(qyy_j*6.0_dp*cx_j*d(3)))
760 <            
761 <             duduz_j(1) = duduz_j(1) + pref * (ri3*(qzz_j*6.0_dp*cz_j*xhat) - &
762 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(1)))
763 <             duduz_j(2) = duduz_j(2) + pref * (ri3*(qzz_j*6.0_dp*cz_j*yhat) - &
764 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(2)))
765 <             duduz_j(3) = duduz_j(3) + pref * (ri3*(qzz_j*6.0_dp*cz_j*zhat) - &
766 <                  rcuti4*(qzz_j*6.0_dp*cx_j*d(3)))
767 <        
768 <          else
769 <             vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
770 <                  qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
771 <                  qzz_j * (3.0_dp*cz2 - 1.0_dp))
772 <             vpair = vpair + swi * vterm
773 <             epot = epot + vterm
774 <            
775 <             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
776 <                  qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
777 <                  qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
778 <                  qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
779 <             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
780 <                  qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
781 <                  qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
782 <                  qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
783 <             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
784 <                  qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
785 <                  qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
786 <                  qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
787 <            
788 <             dudux_j(1) = dudux_j(1) + pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
789 <             dudux_j(2) = dudux_j(2) + pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
790 <             dudux_j(3) = dudux_j(3) + pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
791 <            
792 <             duduy_j(1) = duduy_j(1) + pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
793 <             duduy_j(2) = duduy_j(2) + pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
794 <             duduy_j(3) = duduy_j(3) + pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
795 <            
796 <             duduz_j(1) = duduz_j(1) + pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
797 <             duduz_j(2) = duduz_j(2) + pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
798 <             duduz_j(3) = duduz_j(3) + pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
757 >          pref =  pre14 * q_i / 3.0_dp
758 >          vterm = pref * ri3 * (qxx_j * (3.0_dp*cx2 - 1.0_dp) + &
759 >               qyy_j * (3.0_dp*cy2 - 1.0_dp) + &
760 >               qzz_j * (3.0_dp*cz2 - 1.0_dp))
761 >          vpair = vpair + vterm
762 >          epot = epot + sw*vterm
763            
764 <          endif
764 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref * ri4 * ( &
765 >               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
766 >               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
767 >               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
768 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref * ri4 * ( &
769 >               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
770 >               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
771 >               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
772 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref * ri4 * ( &
773 >               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
774 >               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
775 >               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
776 >          
777 >          dudux_j(1) = dudux_j(1) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*xhat)
778 >          dudux_j(2) = dudux_j(2) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*yhat)
779 >          dudux_j(3) = dudux_j(3) + sw*pref * ri3*(qxx_j*6.0_dp*cx_j*zhat)
780 >          
781 >          duduy_j(1) = duduy_j(1) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*xhat)
782 >          duduy_j(2) = duduy_j(2) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*yhat)
783 >          duduy_j(3) = duduy_j(3) + sw*pref * ri3*(qyy_j*6.0_dp*cy_j*zhat)
784 >          
785 >          duduz_j(1) = duduz_j(1) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*xhat)
786 >          duduz_j(2) = duduz_j(2) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*yhat)
787 >          duduz_j(3) = duduz_j(3) + sw*pref * ri3*(qzz_j*6.0_dp*cz_j*zhat)
788 >          
789         endif
790      endif
791 <
791 >    
792      if (i_is_Dipole) then
793  
794         if (j_is_Charge) then
795 +          
796 +          pref = pre12 * q_j * mu_i
797 +          
798 +          if (summationMethod .eq. SHIFTED_POTENTIAL) then
799 +             ri2 = riji * riji
800 +             ri3 = ri2 * riji
801 +            
802 +             pot_term = ri2 - rcuti2
803 +             vterm = pref * ct_i * pot_term
804 +             vpair = vpair + vterm
805 +             epot = epot + sw*vterm
806 +            
807 +             dudx = dudx + sw*pref * ( ri3*(uz_i(1)-3.0d0*ct_i*xhat) )
808 +             dudy = dudy + sw*pref * ( ri3*(uz_i(2)-3.0d0*ct_i*yhat) )
809 +             dudz = dudz + sw*pref * ( ri3*(uz_i(3)-3.0d0*ct_i*zhat) )
810 +            
811 +             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
812 +             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
813 +             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
814  
815 <          pref = sw * pre12 * q_j * mu_i
809 <
810 <          if (summationMethod .eq. 1) then
815 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
816               ri2 = riji * riji
817               ri3 = ri2 * riji
818  
819 <             vterm = pref * ct_i * (ri2 - rcuti2)
820 <             vpair = vpair + swi * vterm
821 <             epot = epot + vterm
819 >             pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff )
820 >             vterm = pref * ct_i * pot_term
821 >             vpair = vpair + vterm
822 >             epot = epot + sw*vterm
823              
824 <             !! this has a + sign in the () because the rij vector is
825 <             !! r_j - r_i and the charge-dipole potential takes the origin
826 <             !! as the point dipole, which is atom j in this case.
824 >             dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) )
825 >             dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) )
826 >             dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) )
827              
828 <             dudx = dudx + pref * ( ri3*( uz_i(1) - 3.0d0*ct_i*xhat) &
829 <                  - rcuti3*( uz_i(1) - 3.0d0*ct_i*d(1)*rcuti ) )
830 <             dudy = dudy + pref * ( ri3*( uz_i(2) - 3.0d0*ct_i*yhat) &
831 <                  - rcuti3*( uz_i(2) - 3.0d0*ct_i*d(2)*rcuti ) )
832 <             dudz = dudz + pref * ( ri3*( uz_i(3) - 3.0d0*ct_i*zhat) &
833 <                  - rcuti3*( uz_i(3) - 3.0d0*ct_i*d(3)*rcuti ) )
828 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
829 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
830 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
831 >
832 >          elseif (summationMethod .eq. REACTION_FIELD) then
833 >             ri2 = riji * riji
834 >             ri3 = ri2 * riji
835 >
836 >             vterm = pref * ct_i * ( ri2 - preRF2*rij )
837 >             vpair = vpair + vterm
838 >             epot = epot + sw*vterm
839              
840 <             duduz_i(1) = duduz_i(1) - pref*( ri2*xhat - d(1)*rcuti3 )
841 <             duduz_i(2) = duduz_i(2) - pref*( ri2*yhat - d(2)*rcuti3 )
842 <             duduz_i(3) = duduz_i(3) - pref*( ri2*zhat - d(3)*rcuti3 )
840 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
841 >                  preRF2*uz_i(1) )
842 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
843 >                  preRF2*uz_i(2) )
844 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
845 >                  preRF2*uz_i(3) )
846 >            
847 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
848 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
849 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
850  
851            else
852               if (i_is_SplitDipole) then
# Line 843 | Line 861 | contains
861               ri2 = ri * ri
862               ri3 = ri2 * ri
863               sc2 = scale * scale
864 <            
864 >
865               vterm = pref * ct_i * ri2 * scale
866 <             vpair = vpair + swi * vterm
867 <             epot = epot + vterm
866 >             vpair = vpair + vterm
867 >             epot = epot + sw*vterm
868              
869 <             dudx = dudx + pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
870 <             dudy = dudy + pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
871 <             dudz = dudz + pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
869 >             dudx = dudx + sw*pref * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
870 >             dudy = dudy + sw*pref * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
871 >             dudz = dudz + sw*pref * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
872              
873 <             duduz_i(1) = duduz_i(1) + pref * ri2 * xhat * scale
874 <             duduz_i(2) = duduz_i(2) + pref * ri2 * yhat * scale
875 <             duduz_i(3) = duduz_i(3) + pref * ri2 * zhat * scale
873 >             duduz_i(1) = duduz_i(1) + sw*pref * ri2 * xhat * scale
874 >             duduz_i(2) = duduz_i(2) + sw*pref * ri2 * yhat * scale
875 >             duduz_i(3) = duduz_i(3) + sw*pref * ri2 * zhat * scale
876            endif
877         endif
878 <
878 >      
879         if (j_is_Dipole) then
880 +          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
881 +          
882 +          ri2 = riji * riji
883 +          ri3 = ri2 * riji
884 +          ri4 = ri2 * ri2
885 +          
886 +          pref = pre22 * mu_i * mu_j
887  
888 <          pref = sw * pre22 * mu_i * mu_j
889 <
890 <          if (summationMethod .eq. 1) then
891 <             ri2 = riji * riji
892 <             ri3 = ri2 * riji
868 <             ri4 = ri2 * ri2
869 <
870 <             vterm = pref * (ri3 - rcuti3) * (ct_ij - 3.0d0 * ct_i * ct_j)
871 <             vpair = vpair + swi * vterm
872 <             epot = epot + vterm
888 >          if (summationMethod .eq. REACTION_FIELD) then
889 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
890 >                  preRF2*ct_ij )
891 >             vpair = vpair + vterm
892 >             epot = epot + sw*vterm
893              
894               a1 = 5.0d0 * ct_i * ct_j - ct_ij
895              
896 <             dudx = dudx + pref*3.0d0*ri4 &
897 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) - &
898 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(1)-ct_i*uz_j(1)-ct_j*uz_i(1))
899 <             dudy = dudy + pref*3.0d0*ri4 &
900 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) - &
901 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(2)-ct_i*uz_j(2)-ct_j*uz_i(2))
882 <             dudz = dudz + pref*3.0d0*ri4 &
883 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) - &
884 <                  pref*3.0d0*rcuti4*(a1*rcuti*d(3)-ct_i*uz_j(3)-ct_j*uz_i(3))
896 >             dudx = dudx + sw*pref*3.0d0*ri4 &
897 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
898 >             dudy = dudy + sw*pref*3.0d0*ri4 &
899 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
900 >             dudz = dudz + sw*pref*3.0d0*ri4 &
901 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
902              
903 <             duduz_i(1) = duduz_i(1) + pref*(ri3*(uz_j(1) - 3.0d0*ct_j*xhat) &
904 <                  - rcuti3*(uz_j(1) - 3.0d0*ct_j*d(1)*rcuti))
905 <             duduz_i(2) = duduz_i(2) + pref*(ri3*(uz_j(2) - 3.0d0*ct_j*yhat) &
906 <                  - rcuti3*(uz_j(2) - 3.0d0*ct_j*d(2)*rcuti))
907 <             duduz_i(3) = duduz_i(3) + pref*(ri3*(uz_j(3) - 3.0d0*ct_j*zhat) &
908 <                  - rcuti3*(uz_j(3) - 3.0d0*ct_j*d(3)*rcuti))
909 <             duduz_j(1) = duduz_j(1) + pref*(ri3*(uz_i(1) - 3.0d0*ct_i*xhat) &
910 <                  - rcuti3*(uz_i(1) - 3.0d0*ct_i*d(1)*rcuti))
911 <             duduz_j(2) = duduz_j(2) + pref*(ri3*(uz_i(2) - 3.0d0*ct_i*yhat) &
912 <                  - rcuti3*(uz_i(2) - 3.0d0*ct_i*d(2)*rcuti))
913 <             duduz_j(3) = duduz_j(3) + pref*(ri3*(uz_i(3) - 3.0d0*ct_i*zhat) &
914 <                  - rcuti3*(uz_i(3) - 3.0d0*ct_i*d(3)*rcuti))
903 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
904 >                  - preRF2*uz_j(1))
905 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
906 >                  - preRF2*uz_j(2))
907 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
908 >                  - preRF2*uz_j(3))
909 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
910 >                  - preRF2*uz_i(1))
911 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
912 >                  - preRF2*uz_i(2))
913 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
914 >                  - preRF2*uz_i(3))
915 >
916            else
899 –            
917               if (i_is_SplitDipole) then
918                  if (j_is_SplitDipole) then
919                     BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
# Line 916 | Line 933 | contains
933                  endif
934               endif
935              
919 –             ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
920 –            
921 –             ri2 = ri * ri
922 –             ri3 = ri2 * ri
923 –             ri4 = ri2 * ri2
936               sc2 = scale * scale
937 <            
937 >
938               vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
939 <             vpair = vpair + swi * vterm
940 <             epot = epot + vterm
939 >             vpair = vpair + vterm
940 >             epot = epot + sw*vterm
941              
942               a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
943              
944 <             dudx = dudx + pref*3.0d0*ri4*scale &
945 <                  *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
946 <             dudy = dudy + pref*3.0d0*ri4*scale &
947 <                  *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
948 <             dudz = dudz + pref*3.0d0*ri4*scale &
949 <                  *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
944 >             dudx = dudx + sw*pref*3.0d0*ri4*scale &
945 >                             *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
946 >             dudy = dudy + sw*pref*3.0d0*ri4*scale &
947 >                             *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
948 >             dudz = dudz + sw*pref*3.0d0*ri4*scale &
949 >                             *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
950              
951 <             duduz_i(1) = duduz_i(1) + pref*ri3 &
952 <                  *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
953 <             duduz_i(2) = duduz_i(2) + pref*ri3 &
954 <                  *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
955 <             duduz_i(3) = duduz_i(3) + pref*ri3 &
956 <                  *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
951 >             duduz_i(1) = duduz_i(1) + sw*pref*ri3 &
952 >                                         *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
953 >             duduz_i(2) = duduz_i(2) + sw*pref*ri3 &
954 >                                         *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
955 >             duduz_i(3) = duduz_i(3) + sw*pref*ri3 &
956 >                                         *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
957              
958 <             duduz_j(1) = duduz_j(1) + pref*ri3 &
959 <                  *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
960 <             duduz_j(2) = duduz_j(2) + pref*ri3 &
961 <                  *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
962 <             duduz_j(3) = duduz_j(3) + pref*ri3 &
963 <                  *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
958 >             duduz_j(1) = duduz_j(1) + sw*pref*ri3 &
959 >                                         *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
960 >             duduz_j(2) = duduz_j(2) + sw*pref*ri3 &
961 >                                         *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
962 >             duduz_j(3) = duduz_j(3) + sw*pref*ri3 &
963 >                                         *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
964            endif
965         endif
966      endif
967  
968      if (i_is_Quadrupole) then
969         if (j_is_Charge) then
958 –
970            ri2 = riji * riji
971            ri3 = ri2 * riji
972            ri4 = ri2 * ri2
# Line 963 | Line 974 | contains
974            cy2 = cy_i * cy_i
975            cz2 = cz_i * cz_i
976  
977 <          pref = sw * pre14 * q_j / 3.0_dp
978 <
979 <          if (summationMethod .eq. 1) then
980 <             vterm1 = pref * ri3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
981 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
982 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
983 <             vterm2 = pref * rcuti3*( qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
984 <                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
985 <                  qzz_i * (3.0_dp*cz2 - 1.0_dp) )
986 <             vpair = vpair + swi * ( vterm1 - vterm2 )
987 <             epot = epot + ( vterm1 - vterm2 )
988 <            
989 <             dudx = dudx - (5.0_dp*(vterm1*riji*xhat - vterm2*rcuti2*d(1))) + &
990 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(1)) - &
991 <                  qxx_i*2.0_dp*(xhat - rcuti*d(1))) + &
992 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(1)) - &
993 <                  qyy_i*2.0_dp*(xhat - rcuti*d(1))) + &
994 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(1)) - &
995 <                  qzz_i*2.0_dp*(xhat - rcuti*d(1))) )
996 <             dudy = dudy - (5.0_dp*(vterm1*riji*yhat - vterm2*rcuti2*d(2))) + &
997 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(2)) - &
998 <                  qxx_i*2.0_dp*(yhat - rcuti*d(2))) + &
999 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(2)) - &
1000 <                  qyy_i*2.0_dp*(yhat - rcuti*d(2))) + &
1001 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(2)) - &
1002 <                  qzz_i*2.0_dp*(yhat - rcuti*d(2))) )
1003 <             dudz = dudz - (5.0_dp*(vterm1*riji*zhat - vterm2*rcuti2*d(3))) + &
1004 <                  pref * ( (ri4 - rcuti4)*(qxx_i*(6.0_dp*cx_i*ux_i(3)) - &
1005 <                  qxx_i*2.0_dp*(zhat - rcuti*d(3))) + &
1006 <                  (ri4 - rcuti4)*(qyy_i*(6.0_dp*cy_i*uy_i(3)) - &
1007 <                  qyy_i*2.0_dp*(zhat - rcuti*d(3))) + &
997 <                  (ri4 - rcuti4)*(qzz_i*(6.0_dp*cz_i*uz_i(3)) - &
998 <                  qzz_i*2.0_dp*(zhat - rcuti*d(3))) )
999 <            
1000 <             dudux_i(1) = dudux_i(1) + pref * (ri3*(qxx_i*6.0_dp*cx_i*xhat) - &
1001 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(1)))
1002 <             dudux_i(2) = dudux_i(2) + pref * (ri3*(qxx_i*6.0_dp*cx_i*yhat) - &
1003 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(2)))
1004 <             dudux_i(3) = dudux_i(3) + pref * (ri3*(qxx_i*6.0_dp*cx_i*zhat) - &
1005 <                  rcuti4*(qxx_i*6.0_dp*cx_i*d(3)))
1006 <            
1007 <             duduy_i(1) = duduy_i(1) + pref * (ri3*(qyy_i*6.0_dp*cy_i*xhat) - &
1008 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(1)))
1009 <             duduy_i(2) = duduy_i(2) + pref * (ri3*(qyy_i*6.0_dp*cy_i*yhat) - &
1010 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(2)))
1011 <             duduy_i(3) = duduy_i(3) + pref * (ri3*(qyy_i*6.0_dp*cy_i*zhat) - &
1012 <                  rcuti4*(qyy_i*6.0_dp*cx_i*d(3)))
1013 <            
1014 <             duduz_i(1) = duduz_i(1) + pref * (ri3*(qzz_i*6.0_dp*cz_i*xhat) - &
1015 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(1)))
1016 <             duduz_i(2) = duduz_i(2) + pref * (ri3*(qzz_i*6.0_dp*cz_i*yhat) - &
1017 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(2)))
1018 <             duduz_i(3) = duduz_i(3) + pref * (ri3*(qzz_i*6.0_dp*cz_i*zhat) - &
1019 <                  rcuti4*(qzz_i*6.0_dp*cx_i*d(3)))
977 >          pref = pre14 * q_j / 3.0_dp
978 >          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
979 >               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
980 >               qzz_i * (3.0_dp*cz2 - 1.0_dp))
981 >          vpair = vpair + vterm
982 >          epot = epot + sw*vterm
983 >          
984 >          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + sw*pref*ri4 * ( &
985 >               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
986 >               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
987 >               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
988 >          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + sw*pref*ri4 * ( &
989 >               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
990 >               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
991 >               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
992 >          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + sw*pref*ri4 * ( &
993 >               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
994 >               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
995 >               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
996 >          
997 >          dudux_i(1) = dudux_i(1) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*xhat)
998 >          dudux_i(2) = dudux_i(2) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*yhat)
999 >          dudux_i(3) = dudux_i(3) + sw*pref*ri3*(qxx_i*6.0_dp*cx_i*zhat)
1000 >          
1001 >          duduy_i(1) = duduy_i(1) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*xhat)
1002 >          duduy_i(2) = duduy_i(2) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*yhat)
1003 >          duduy_i(3) = duduy_i(3) + sw*pref*ri3*(qyy_i*6.0_dp*cy_i*zhat)
1004 >          
1005 >          duduz_i(1) = duduz_i(1) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*xhat)
1006 >          duduz_i(2) = duduz_i(2) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*yhat)
1007 >          duduz_i(3) = duduz_i(3) + sw*pref*ri3*(qzz_i*6.0_dp*cz_i*zhat)
1008  
1021 –          else
1022 –             vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1023 –                  qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1024 –                  qzz_i * (3.0_dp*cz2 - 1.0_dp))
1025 –             vpair = vpair + swi * vterm
1026 –             epot = epot + vterm
1027 –            
1028 –             dudx = dudx - 5.0_dp*vterm*riji*xhat + pref * ri4 * ( &
1029 –                  qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1030 –                  qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1031 –                  qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1032 –             dudy = dudy - 5.0_dp*vterm*riji*yhat + pref * ri4 * ( &
1033 –                  qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1034 –                  qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1035 –                  qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1036 –             dudz = dudz - 5.0_dp*vterm*riji*zhat + pref * ri4 * ( &
1037 –                  qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1038 –                  qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1039 –                  qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1040 –            
1041 –             dudux_i(1) = dudux_i(1) + pref * ri3*(qxx_i*6.0_dp*cx_i*xhat)
1042 –             dudux_i(2) = dudux_i(2) + pref * ri3*(qxx_i*6.0_dp*cx_i*yhat)
1043 –             dudux_i(3) = dudux_i(3) + pref * ri3*(qxx_i*6.0_dp*cx_i*zhat)
1044 –            
1045 –             duduy_i(1) = duduy_i(1) + pref * ri3*(qyy_i*6.0_dp*cy_i*xhat)
1046 –             duduy_i(2) = duduy_i(2) + pref * ri3*(qyy_i*6.0_dp*cy_i*yhat)
1047 –             duduy_i(3) = duduy_i(3) + pref * ri3*(qyy_i*6.0_dp*cy_i*zhat)
1048 –            
1049 –             duduz_i(1) = duduz_i(1) + pref * ri3*(qzz_i*6.0_dp*cz_i*xhat)
1050 –             duduz_i(2) = duduz_i(2) + pref * ri3*(qzz_i*6.0_dp*cz_i*yhat)
1051 –             duduz_i(3) = duduz_i(3) + pref * ri3*(qzz_i*6.0_dp*cz_i*zhat)
1052 –          endif
1009         endif
1010      endif
1011  
1012  
1013      if (do_pot) then
1014   #ifdef IS_MPI
1015 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1016 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1015 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1016 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1017   #else
1018         pot = pot + epot
1019   #endif
# Line 1161 | Line 1117 | contains
1117  
1118      return
1119    end subroutine doElectrostaticPair
1164 –
1165 –  !! calculates the switching functions and their derivatives for a given
1166 –  subroutine calc_switch(r, mu, scale, dscale)
1167 –
1168 –    real (kind=dp), intent(in) :: r, mu
1169 –    real (kind=dp), intent(inout) :: scale, dscale
1170 –    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1171 –
1172 –    ! distances must be in angstroms
1173 –    rl = 2.75d0
1174 –    ru = 3.75d0
1175 –    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1176 –    minRatio = mulow / (mu*mu)
1177 –    scaleVal = 1.0d0 - minRatio
1178 –    
1179 –    if (r.lt.rl) then
1180 –       scale = minRatio
1181 –       dscale = 0.0d0
1182 –    elseif (r.gt.ru) then
1183 –       scale = 1.0d0
1184 –       dscale = 0.0d0
1185 –    else
1186 –       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1187 –                        / ((ru - rl)**3)
1188 –       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1189 –    endif
1190 –        
1191 –    return
1192 –  end subroutine calc_switch
1120  
1121    subroutine destroyElectrostaticTypes()
1122  
# Line 1197 | Line 1124 | end module electrostatic_module
1124  
1125    end subroutine destroyElectrostaticTypes
1126  
1127 +  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1128 +    logical, intent(in) :: do_pot
1129 +    integer, intent(in) :: atom1
1130 +    integer :: atid1
1131 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1132 +    real(kind=dp), dimension(3,nLocal) :: t
1133 +    real(kind=dp) :: mu1, c1
1134 +    real(kind=dp) :: preVal, epot, mypot
1135 +    real(kind=dp) :: eix, eiy, eiz
1136 +
1137 +    ! this is a local only array, so we use the local atom type id's:
1138 +    atid1 = atid(atom1)
1139 +
1140 +    if (.not.summationMethodChecked) then
1141 +       call checkSummationMethod()
1142 +    endif
1143 +    
1144 +    if (summationMethod .eq. REACTION_FIELD) then
1145 +       if (ElectrostaticMap(atid1)%is_Dipole) then
1146 +          mu1 = getDipoleMoment(atid1)
1147 +          
1148 +          preVal = pre22 * preRF2 * mu1*mu1
1149 +          mypot = mypot - 0.5d0*preVal
1150 +          
1151 +          ! The self-correction term adds into the reaction field vector
1152 +          
1153 +          eix = preVal * eFrame(3,atom1)
1154 +          eiy = preVal * eFrame(6,atom1)
1155 +          eiz = preVal * eFrame(9,atom1)
1156 +          
1157 +          ! once again, this is self-self, so only the local arrays are needed
1158 +          ! even for MPI jobs:
1159 +          
1160 +          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1161 +               eFrame(9,atom1)*eiy
1162 +          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1163 +               eFrame(3,atom1)*eiz
1164 +          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1165 +               eFrame(6,atom1)*eix
1166 +          
1167 +       endif
1168 +
1169 +    elseif (summationMethod .eq. SHIFTED_FORCE) then
1170 +       if (ElectrostaticMap(atid1)%is_Charge) then
1171 +          c1 = getCharge(atid1)
1172 +          
1173 +          if (screeningMethod .eq. DAMPED) then
1174 +             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1175 +                  dampingAlpha*invRootPi) * c1 * c1    
1176 +            
1177 +          else            
1178 +             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1179 +            
1180 +          endif
1181 +       endif
1182 +    endif
1183 +    
1184 +    return
1185 +  end subroutine self_self
1186 +
1187 +  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1188 +       f, t, do_pot)
1189 +    logical, intent(in) :: do_pot
1190 +    integer, intent(in) :: atom1
1191 +    integer, intent(in) :: atom2
1192 +    logical :: i_is_Charge, j_is_Charge
1193 +    logical :: i_is_Dipole, j_is_Dipole
1194 +    integer :: atid1
1195 +    integer :: atid2
1196 +    real(kind=dp), intent(in) :: rij
1197 +    real(kind=dp), intent(in) :: sw
1198 +    real(kind=dp), intent(in), dimension(3) :: d
1199 +    real(kind=dp), intent(inout) :: vpair
1200 +    real(kind=dp), dimension(9,nLocal) :: eFrame
1201 +    real(kind=dp), dimension(3,nLocal) :: f
1202 +    real(kind=dp), dimension(3,nLocal) :: t
1203 +    real (kind = dp), dimension(3) :: duduz_i
1204 +    real (kind = dp), dimension(3) :: duduz_j
1205 +    real (kind = dp), dimension(3) :: uz_i
1206 +    real (kind = dp), dimension(3) :: uz_j
1207 +    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1208 +    real(kind=dp) :: xhat, yhat, zhat
1209 +    real(kind=dp) :: ct_i, ct_j
1210 +    real(kind=dp) :: ri2, ri3, riji, vterm
1211 +    real(kind=dp) :: pref, preVal, rfVal, myPot
1212 +    real(kind=dp) :: dudx, dudy, dudz, dudr
1213 +
1214 +    if (.not.summationMethodChecked) then
1215 +       call checkSummationMethod()
1216 +    endif
1217 +
1218 +    dudx = 0.0d0
1219 +    dudy = 0.0d0
1220 +    dudz = 0.0d0
1221 +
1222 +    riji = 1.0d0/rij
1223 +
1224 +    xhat = d(1) * riji
1225 +    yhat = d(2) * riji
1226 +    zhat = d(3) * riji
1227 +
1228 +    ! this is a local only array, so we use the local atom type id's:
1229 +    atid1 = atid(atom1)
1230 +    atid2 = atid(atom2)
1231 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1232 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1233 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1234 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1235 +
1236 +    if (i_is_Charge.and.j_is_Charge) then
1237 +       q_i = ElectrostaticMap(atid1)%charge
1238 +       q_j = ElectrostaticMap(atid2)%charge
1239 +      
1240 +       preVal = pre11 * q_i * q_j
1241 +       rfVal = preRF*rij*rij
1242 +       vterm = preVal * rfVal
1243 +      
1244 +       myPot = myPot + sw*vterm
1245 +      
1246 +       dudr  = sw*preVal * 2.0d0*rfVal*riji
1247 +      
1248 +       dudx = dudx + dudr * xhat
1249 +       dudy = dudy + dudr * yhat
1250 +       dudz = dudz + dudr * zhat
1251 +      
1252 +    elseif (i_is_Charge.and.j_is_Dipole) then
1253 +       q_i = ElectrostaticMap(atid1)%charge
1254 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1255 +       uz_j(1) = eFrame(3,atom2)
1256 +       uz_j(2) = eFrame(6,atom2)
1257 +       uz_j(3) = eFrame(9,atom2)
1258 +       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1259 +      
1260 +       ri2 = riji * riji
1261 +       ri3 = ri2 * riji
1262 +      
1263 +       pref = pre12 * q_i * mu_j
1264 +       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1265 +       myPot = myPot + sw*vterm
1266 +      
1267 +       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1268 +            - preRF2*uz_j(1) )
1269 +       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1270 +            - preRF2*uz_j(2) )
1271 +       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1272 +            - preRF2*uz_j(3) )
1273 +      
1274 +       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1275 +       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1276 +       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1277 +      
1278 +    elseif (i_is_Dipole.and.j_is_Charge) then
1279 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1280 +       q_j = ElectrostaticMap(atid2)%charge
1281 +       uz_i(1) = eFrame(3,atom1)
1282 +       uz_i(2) = eFrame(6,atom1)
1283 +       uz_i(3) = eFrame(9,atom1)
1284 +       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1285 +      
1286 +       ri2 = riji * riji
1287 +       ri3 = ri2 * riji
1288 +      
1289 +       pref = pre12 * q_j * mu_i
1290 +       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1291 +       myPot = myPot + sw*vterm
1292 +      
1293 +       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1294 +            - preRF2*uz_i(1) )
1295 +       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1296 +            - preRF2*uz_i(2) )
1297 +       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1298 +            - preRF2*uz_i(3) )
1299 +      
1300 +       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1301 +       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1302 +       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1303 +      
1304 +    endif
1305 +      
1306 +
1307 +    ! accumulate the forces and torques resulting from the self term
1308 +    f(1,atom1) = f(1,atom1) + dudx
1309 +    f(2,atom1) = f(2,atom1) + dudy
1310 +    f(3,atom1) = f(3,atom1) + dudz
1311 +    
1312 +    f(1,atom2) = f(1,atom2) - dudx
1313 +    f(2,atom2) = f(2,atom2) - dudy
1314 +    f(3,atom2) = f(3,atom2) - dudz
1315 +    
1316 +    if (i_is_Dipole) then
1317 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1318 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1319 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1320 +    elseif (j_is_Dipole) then
1321 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1322 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1323 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1324 +    endif
1325 +
1326 +    return
1327 +  end subroutine rf_self_excludes
1328 +
1329   end module electrostatic_module

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