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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2231 by chrisfen, Wed May 18 18:31:40 2005 UTC vs.
Revision 2717 by gezelter, Mon Apr 17 21:49:12 2006 UTC

# Line 47 | Line 47 | module electrostatic_module
47    use vector_class
48    use simulation
49    use status
50 +  use interpolation
51   #ifdef IS_MPI
52    use mpiSimulation
53   #endif
# Line 54 | Line 55 | module electrostatic_module
55  
56    PRIVATE
57  
58 +
59 + #define __FORTRAN90
60 + #include "UseTheForce/DarkSide/fInteractionMap.h"
61 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
62 + #include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
63 +
64 +
65    !! these prefactors convert the multipole interactions into kcal / mol
66    !! all were computed assuming distances are measured in angstroms
67    !! Charge-Charge, assuming charges are measured in electrons
68 <  real(kind=dp), parameter :: pre11 = 332.0637778_dp
68 >  real(kind=dp), parameter :: pre11 = 332.0637778d0
69    !! Charge-Dipole, assuming charges are measured in electrons, and
70    !! dipoles are measured in debyes
71 <  real(kind=dp), parameter :: pre12 = 69.13373_dp
71 >  real(kind=dp), parameter :: pre12 = 69.13373d0
72    !! Dipole-Dipole, assuming dipoles are measured in debyes
73 <  real(kind=dp), parameter :: pre22 = 14.39325_dp
73 >  real(kind=dp), parameter :: pre22 = 14.39325d0
74    !! Charge-Quadrupole, assuming charges are measured in electrons, and
75    !! quadrupoles are measured in 10^-26 esu cm^2
76    !! This unit is also known affectionately as an esu centi-barn.
77 <  real(kind=dp), parameter :: pre14 = 69.13373_dp
77 >  real(kind=dp), parameter :: pre14 = 69.13373d0
78  
79 +  !! variables to handle different summation methods for long-range
80 +  !! electrostatics:
81 +  integer, save :: summationMethod = NONE
82 +  integer, save :: screeningMethod = UNDAMPED
83 +  logical, save :: summationMethodChecked = .false.
84 +  real(kind=DP), save :: defaultCutoff = 0.0_DP
85 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
86 +  logical, save :: haveDefaultCutoff = .false.
87 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
88 +  real(kind=DP), save :: alpha2 = 0.0_DP
89 +  logical, save :: haveDampingAlpha = .false.
90 +  real(kind=DP), save :: dielectric = 1.0_DP
91 +  logical, save :: haveDielectric = .false.
92 +  real(kind=DP), save :: constEXP = 0.0_DP
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 +  real(kind=dp), save :: alphaPi = 0.0_DP
98 +  real(kind=dp), save :: invRootPi = 0.0_DP
99 +  real(kind=dp), save :: rrf = 1.0_DP
100 +  real(kind=dp), save :: rt = 1.0_DP
101 +  real(kind=dp), save :: rrfsq = 1.0_DP
102 +  real(kind=dp), save :: preRF = 0.0_DP
103 +  real(kind=dp), save :: preRF2 = 0.0_DP
104 +  real(kind=dp), save :: f0 = 1.0_DP
105 +  real(kind=dp), save :: f1 = 1.0_DP
106 +  real(kind=dp), save :: f2 = 0.0_DP
107 +  real(kind=dp), save :: f3 = 0.0_DP
108 +  real(kind=dp), save :: f4 = 0.0_DP
109 +  real(kind=dp), save :: f0c = 1.0_DP
110 +  real(kind=dp), save :: f1c = 1.0_DP
111 +  real(kind=dp), save :: f2c = 0.0_DP
112 +  real(kind=dp), save :: f3c = 0.0_DP
113 +  real(kind=dp), save :: f4c = 0.0_DP
114 +
115 + #if defined(__IFC) || defined(__PGI)
116 + ! error function for ifc version > 7.
117 +  double precision, external :: derfc
118 + #endif
119 +  
120 +  public :: setElectrostaticSummationMethod
121 +  public :: setScreeningMethod
122 +  public :: setElectrostaticCutoffRadius
123 +  public :: setDampingAlpha
124 +  public :: setReactionFieldDielectric
125 +  public :: buildElectroSplines
126    public :: newElectrostaticType
127    public :: setCharge
128    public :: setDipoleMoment
# Line 76 | Line 131 | module electrostatic_module
131    public :: doElectrostaticPair
132    public :: getCharge
133    public :: getDipoleMoment
79 –  public :: pre22
134    public :: destroyElectrostaticTypes
135 +  public :: self_self
136 +  public :: rf_self_excludes
137  
138 +
139    type :: Electrostatic
140       integer :: c_ident
141       logical :: is_Charge = .false.
# Line 94 | Line 151 | contains
151  
152    type(Electrostatic), dimension(:), allocatable :: ElectrostaticMap
153  
154 +  logical, save :: hasElectrostaticMap
155 +
156   contains
157  
158 +  subroutine setElectrostaticSummationMethod(the_ESM)
159 +    integer, intent(in) :: the_ESM    
160 +
161 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
162 +       call handleError("setElectrostaticSummationMethod", "Unsupported Summation Method")
163 +    endif
164 +
165 +    summationMethod = the_ESM
166 +
167 +  end subroutine setElectrostaticSummationMethod
168 +
169 +  subroutine setScreeningMethod(the_SM)
170 +    integer, intent(in) :: the_SM    
171 +    screeningMethod = the_SM
172 +  end subroutine setScreeningMethod
173 +
174 +  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
175 +    real(kind=dp), intent(in) :: thisRcut
176 +    real(kind=dp), intent(in) :: thisRsw
177 +    defaultCutoff = thisRcut
178 +    defaultCutoff2 = defaultCutoff*defaultCutoff
179 +    rrf = defaultCutoff
180 +    rt = thisRsw
181 +    haveDefaultCutoff = .true.
182 +  end subroutine setElectrostaticCutoffRadius
183 +
184 +  subroutine setDampingAlpha(thisAlpha)
185 +    real(kind=dp), intent(in) :: thisAlpha
186 +    dampingAlpha = thisAlpha
187 +    alpha2 = dampingAlpha*dampingAlpha
188 +    haveDampingAlpha = .true.
189 +  end subroutine setDampingAlpha
190 +  
191 +  subroutine setReactionFieldDielectric(thisDielectric)
192 +    real(kind=dp), intent(in) :: thisDielectric
193 +    dielectric = thisDielectric
194 +    haveDielectric = .true.
195 +  end subroutine setReactionFieldDielectric
196 +
197 +  subroutine buildElectroSplines()
198 +  end subroutine buildElectroSplines
199 +
200    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
201         is_SplitDipole, is_Quadrupole, is_Tap, status)
202  
# Line 123 | Line 224 | contains
224            return
225         end if
226  
227 <       if (.not. allocated(ElectrostaticMap)) then
127 <          allocate(ElectrostaticMap(nAtypes))
128 <       endif
227 >       allocate(ElectrostaticMap(nAtypes))
228  
229      end if
230  
# Line 143 | Line 242 | contains
242      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
243      ElectrostaticMap(myATID)%is_Tap = is_Tap
244  
245 +    hasElectrostaticMap = .true.
246 +
247    end subroutine newElectrostaticType
248  
249    subroutine setCharge(c_ident, charge, status)
# Line 154 | Line 255 | contains
255      status = 0
256      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
257  
258 <    if (.not.allocated(ElectrostaticMap)) then
258 >    if (.not.hasElectrostaticMap) then
259         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setCharge!")
260         status = -1
261         return
# Line 184 | Line 285 | contains
285      status = 0
286      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
287  
288 <    if (.not.allocated(ElectrostaticMap)) then
288 >    if (.not.hasElectrostaticMap) then
289         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setDipoleMoment!")
290         status = -1
291         return
# Line 214 | Line 315 | contains
315      status = 0
316      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
317  
318 <    if (.not.allocated(ElectrostaticMap)) then
318 >    if (.not.hasElectrostaticMap) then
319         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setSplitDipoleDistance!")
320         status = -1
321         return
# Line 244 | Line 345 | contains
345      status = 0
346      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
347  
348 <    if (.not.allocated(ElectrostaticMap)) then
348 >    if (.not.hasElectrostaticMap) then
349         call handleError("electrostatic", "no ElectrostaticMap was present before first call of setQuadrupoleMoments!")
350         status = -1
351         return
# Line 275 | Line 376 | contains
376      integer :: localError
377      real(kind=dp) :: c
378  
379 <    if (.not.allocated(ElectrostaticMap)) then
379 >    if (.not.hasElectrostaticMap) then
380         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
381         return
382      end if
# Line 293 | Line 394 | contains
394      integer :: localError
395      real(kind=dp) :: dm
396  
397 <    if (.not.allocated(ElectrostaticMap)) then
397 >    if (.not.hasElectrostaticMap) then
398         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
399         return
400      end if
# Line 306 | Line 407 | contains
407      dm = ElectrostaticMap(atid)%dipole_moment
408    end function getDipoleMoment
409  
410 <  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
411 <       vpair, fpair, pot, eFrame, f, t, do_pot, ebalance)
410 >  subroutine checkSummationMethod()
411 >
412 >    if (.not.haveDefaultCutoff) then
413 >       call handleError("checkSummationMethod", "no Default Cutoff set!")
414 >    endif
415 >
416 >    rcuti = 1.0d0 / defaultCutoff
417 >    rcuti2 = rcuti*rcuti
418 >    rcuti3 = rcuti2*rcuti
419 >    rcuti4 = rcuti2*rcuti2
420  
421 +    if (screeningMethod .eq. DAMPED) then
422 +       if (.not.haveDampingAlpha) then
423 +          call handleError("checkSummationMethod", "no Damping Alpha set!")
424 +       endif
425 +      
426 +       if (.not.haveDefaultCutoff) then
427 +          call handleError("checkSummationMethod", "no Default Cutoff set!")
428 +       endif
429 +
430 +       constEXP = exp(-alpha2*defaultCutoff2)
431 +       invRootPi = 0.56418958354775628695d0
432 +       alphaPi = 2.0d0*dampingAlpha*invRootPi
433 +       f0c = derfc(dampingAlpha*defaultCutoff)
434 +       f1c = alphaPi*defaultCutoff*constEXP + f0c
435 +       f2c = alphaPi*2.0d0*alpha2*constEXP
436 +       f3c = alphaPi*2.0d0*alpha2*constEXP*defaultCutoff2*defaultCutoff
437 +    endif
438 +
439 +    if (summationMethod .eq. REACTION_FIELD) then
440 +       if (haveDielectric) then
441 +          defaultCutoff2 = defaultCutoff*defaultCutoff
442 +          preRF = (dielectric-1.0d0) / &
443 +               ((2.0d0*dielectric+1.0d0)*defaultCutoff2*defaultCutoff)
444 +          preRF2 = 2.0d0*preRF
445 +       else
446 +          call handleError("checkSummationMethod", "Dielectric not set")
447 +       endif
448 +      
449 +    endif
450 +
451 +    summationMethodChecked = .true.
452 +  end subroutine checkSummationMethod
453 +
454 +
455 +  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
456 +       vpair, fpair, pot, eFrame, f, t, do_pot)
457 +
458      logical, intent(in) :: do_pot
459  
460      integer, intent(in) :: atom1, atom2
461      integer :: localError
462  
463 <    real(kind=dp), intent(in) :: rij, r2, sw
463 >    real(kind=dp), intent(in) :: rij, r2, sw, rcut
464      real(kind=dp), intent(in), dimension(3) :: d
465      real(kind=dp), intent(inout) :: vpair
466 <    real(kind=dp), intent(inout), dimension(3) :: fpair
321 <    real(kind=dp), intent(inout) :: ebalance
466 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
467  
468      real( kind = dp ) :: pot
469      real( kind = dp ), dimension(9,nLocal) :: eFrame
470      real( kind = dp ), dimension(3,nLocal) :: f
471 +    real( kind = dp ), dimension(3,nLocal) :: felec
472      real( kind = dp ), dimension(3,nLocal) :: t
473  
474      real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
# Line 340 | Line 486 | contains
486      real (kind=dp) :: cx_i, cy_i, cz_i
487      real (kind=dp) :: cx_j, cy_j, cz_j
488      real (kind=dp) :: cx2, cy2, cz2
489 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
489 >    real (kind=dp) :: ct_i, ct_j, ct_ij, a0, a1
490      real (kind=dp) :: riji, ri, ri2, ri3, ri4
491 <    real (kind=dp) :: pref, vterm, epot, dudr    
491 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
492      real (kind=dp) :: xhat, yhat, zhat
493      real (kind=dp) :: dudx, dudy, dudz
494 <    real (kind=dp) :: scale, sc2, bigR, switcher, dswitcher
494 >    real (kind=dp) :: scale, sc2, bigR
495 >    real (kind=dp) :: varEXP
496 >    real (kind=dp) :: pot_term
497 >    real (kind=dp) :: preVal, rfVal
498 >    real (kind=dp) :: f13, f134
499  
500 <    if (.not.allocated(ElectrostaticMap)) then
501 <       call handleError("electrostatic", "no ElectrostaticMap was present before first call of do_electrostatic_pair!")
502 <       return
353 <    end if
500 >    if (.not.summationMethodChecked) then
501 >       call checkSummationMethod()
502 >    endif
503  
504   #ifdef IS_MPI
505      me1 = atid_Row(atom1)
# Line 363 | Line 512 | contains
512      !! some variables we'll need independent of electrostatic type:
513  
514      riji = 1.0d0 / rij
515 <
515 >  
516      xhat = d(1) * riji
517      yhat = d(2) * riji
518      zhat = d(3) * riji
# Line 485 | Line 634 | contains
634         cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
635         cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
636      endif
637 <    
638 <    switcher = 1.0d0
639 <    dswitcher = 0.0d0
640 <    ebalance = 0.0d0
641 <    ! weaken the dipole interaction at close range for TAP water
493 < !    if (j_is_Tap .and. i_is_Tap) then
494 < !      call calc_switch(rij, mu_i, switcher, dswitcher)
495 < !    endif
637 >  
638 >    epot = 0.0d0
639 >    dudx = 0.0d0
640 >    dudy = 0.0d0
641 >    dudz = 0.0d0
642  
643 <    epot = 0.0_dp
644 <    dudx = 0.0_dp
645 <    dudy = 0.0_dp
500 <    dudz = 0.0_dp
643 >    dudux_i = 0.0d0
644 >    duduy_i = 0.0d0
645 >    duduz_i = 0.0d0
646  
647 <    dudux_i = 0.0_dp
648 <    duduy_i = 0.0_dp
649 <    duduz_i = 0.0_dp
647 >    dudux_j = 0.0d0
648 >    duduy_j = 0.0d0
649 >    duduz_j = 0.0d0
650  
506 –    dudux_j = 0.0_dp
507 –    duduy_j = 0.0_dp
508 –    duduz_j = 0.0_dp
509 –
651      if (i_is_Charge) then
652  
653         if (j_is_Charge) then
654 +          if (screeningMethod .eq. DAMPED) then
655 +             f0 = derfc(dampingAlpha*rij)
656 +             varEXP = exp(-alpha2*rij*rij)
657 +             f1 = alphaPi*rij*varEXP + f0
658 +          endif
659  
660 <          vterm = pre11 * q_i * q_j * riji
660 >          preVal = pre11 * q_i * q_j
661 >
662 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
663 >             vterm = preVal * (riji*f0 - rcuti*f0c)
664 >            
665 >             dudr  = -sw * preVal * riji * riji * f1
666 >  
667 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
668 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
669 >                  f1c*rcuti2*(rij-defaultCutoff) )
670 >            
671 >             dudr  = -sw*preVal * (riji*riji*f1 - rcuti2*f1c)
672 >  
673 >          elseif (summationMethod .eq. REACTION_FIELD) then
674 >             rfVal = preRF*rij*rij
675 >             vterm = preVal * ( riji + rfVal )
676 >            
677 >             dudr  = sw * preVal * ( 2.0d0*rfVal - riji )*riji
678 >  
679 >          else
680 >             vterm = preVal * riji*f0
681 >            
682 >             dudr  = - sw * preVal * riji*riji*f1
683 >  
684 >          endif
685 >
686            vpair = vpair + vterm
687            epot = epot + sw*vterm
688  
518 –          dudr  = - sw * vterm * riji
519 –
689            dudx = dudx + dudr * xhat
690            dudy = dudy + dudr * yhat
691            dudz = dudz + dudr * zhat
# Line 524 | Line 693 | contains
693         endif
694  
695         if (j_is_Dipole) then
696 <
697 <          if (j_is_SplitDipole) then
698 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
699 <             ri = 1.0_dp / BigR
700 <             scale = rij * ri
532 <          else
533 <             ri = riji
534 <             scale = 1.0_dp
696 >          if (screeningMethod .eq. DAMPED) then
697 >             f0 = derfc(dampingAlpha*rij)
698 >             varEXP = exp(-alpha2*rij*rij)
699 >             f1 = alphaPi*rij*varEXP + f0
700 >             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
701            endif
702  
537 –          ri2 = ri * ri
538 –          ri3 = ri2 * ri
539 –          sc2 = scale * scale
540 –
703            pref = pre12 * q_i * mu_j
542 –          vterm = - pref * ct_j * ri2 * scale
543 –          vpair = vpair + vterm
544 –          epot = epot + sw * vterm
704  
705 <          !! this has a + sign in the () because the rij vector is
706 <          !! r_j - r_i and the charge-dipole potential takes the origin
707 <          !! as the point dipole, which is atom j in this case.
705 >          if (summationMethod .eq. REACTION_FIELD) then
706 >             ri2 = riji * riji
707 >             ri3 = ri2 * riji
708 >    
709 >             vterm = - pref * ct_j * ( ri2 - preRF2*rij )
710 >             vpair = vpair + vterm
711 >             epot = epot + sw*vterm
712 >            
713 >             !! this has a + sign in the () because the rij vector is
714 >             !! r_j - r_i and the charge-dipole potential takes the origin
715 >             !! as the point dipole, which is atom j in this case.
716 >            
717 >             dudx = dudx - sw*pref*( ri3*(uz_j(1) - 3.0d0*ct_j*xhat) - &
718 >                                     preRF2*uz_j(1) )
719 >             dudy = dudy - sw*pref*( ri3*(uz_j(2) - 3.0d0*ct_j*yhat) - &
720 >                                     preRF2*uz_j(2) )
721 >             dudz = dudz - sw*pref*( ri3*(uz_j(3) - 3.0d0*ct_j*zhat) - &
722 >                                     preRF2*uz_j(3) )        
723 >             duduz_j(1) = duduz_j(1) - sw*pref * xhat * ( ri2 - preRF2*rij )
724 >             duduz_j(2) = duduz_j(2) - sw*pref * yhat * ( ri2 - preRF2*rij )
725 >             duduz_j(3) = duduz_j(3) - sw*pref * zhat * ( ri2 - preRF2*rij )
726  
727 <          dudx = dudx - pref * sw * ri3 * ( uz_j(1) - 3.0d0*ct_j*xhat*sc2)
728 <          dudy = dudy - pref * sw * ri3 * ( uz_j(2) - 3.0d0*ct_j*yhat*sc2)
729 <          dudz = dudz - pref * sw * ri3 * ( uz_j(3) - 3.0d0*ct_j*zhat*sc2)
727 >          else
728 >             if (j_is_SplitDipole) then
729 >                BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
730 >                ri = 1.0d0 / BigR
731 >                scale = rij * ri
732 >             else
733 >                ri = riji
734 >                scale = 1.0d0
735 >             endif
736 >            
737 >             ri2 = ri * ri
738 >             ri3 = ri2 * ri
739 >             sc2 = scale * scale
740  
741 <          duduz_j(1) = duduz_j(1) - pref * sw * ri2 * xhat * scale
742 <          duduz_j(2) = duduz_j(2) - pref * sw * ri2 * yhat * scale
743 <          duduz_j(3) = duduz_j(3) - pref * sw * ri2 * zhat * scale
741 >             pot_term =  ri2 * scale * f1
742 >             vterm = - pref * ct_j * pot_term
743 >             vpair = vpair + vterm
744 >             epot = epot + sw*vterm
745 >            
746 >             !! this has a + sign in the () because the rij vector is
747 >             !! r_j - r_i and the charge-dipole potential takes the origin
748 >             !! as the point dipole, which is atom j in this case.
749 >            
750 >             dudx = dudx - sw*pref * ri3 * ( uz_j(1)*f1 - &
751 >                  ct_j*xhat*sc2*( 3.0d0*f1 + f3 ) )
752 >             dudy = dudy - sw*pref * ri3 * ( uz_j(2)*f1 - &
753 >                  ct_j*yhat*sc2*( 3.0d0*f1 + f3 ) )
754 >             dudz = dudz - sw*pref * ri3 * ( uz_j(3)*f1 - &
755 >                  ct_j*zhat*sc2*( 3.0d0*f1 + f3 ) )
756 >                          
757 >             duduz_j(1) = duduz_j(1) - sw*pref * pot_term * xhat
758 >             duduz_j(2) = duduz_j(2) - sw*pref * pot_term * yhat
759 >             duduz_j(3) = duduz_j(3) - sw*pref * pot_term * zhat
760  
761 +          endif
762         endif
763  
764         if (j_is_Quadrupole) then
765 +          if (screeningMethod .eq. DAMPED) then
766 +             f0 = derfc(dampingAlpha*rij)
767 +             varEXP = exp(-alpha2*rij*rij)
768 +             f1 = alphaPi*rij*varEXP + f0
769 +             f2 = alphaPi*2.0d0*alpha2*varEXP
770 +             f3 = f2*rij*rij*rij
771 +             f4 = 2.0d0*alpha2*f2*rij
772 +          endif
773 +
774            ri2 = riji * riji
775            ri3 = ri2 * riji
776            ri4 = ri2 * ri2
# Line 565 | Line 778 | contains
778            cy2 = cy_j * cy_j
779            cz2 = cz_j * cz_j
780  
781 <
782 <          pref =  pre14 * q_i / 3.0_dp
783 <          vterm = pref * ri3 * (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))
781 >          pref =  pre14 * q_i / 3.0d0
782 >          pot_term = ri3*(qxx_j * (3.0d0*cx2 - 1.0d0) + &
783 >               qyy_j * (3.0d0*cy2 - 1.0d0) + &
784 >               qzz_j * (3.0d0*cz2 - 1.0d0))
785 >          vterm = pref * (pot_term*f1 + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f2)
786            vpair = vpair + vterm
787 <          epot = epot + sw * vterm
788 <
789 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
790 <               qxx_j*(6.0_dp*cx_j*ux_j(1) - 2.0_dp*xhat) + &
791 <               qyy_j*(6.0_dp*cy_j*uy_j(1) - 2.0_dp*xhat) + &
792 <               qzz_j*(6.0_dp*cz_j*uz_j(1) - 2.0_dp*xhat) )
793 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
794 <               qxx_j*(6.0_dp*cx_j*ux_j(2) - 2.0_dp*yhat) + &
795 <               qyy_j*(6.0_dp*cy_j*uy_j(2) - 2.0_dp*yhat) + &
796 <               qzz_j*(6.0_dp*cz_j*uz_j(2) - 2.0_dp*yhat) )
797 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
798 <               qxx_j*(6.0_dp*cx_j*ux_j(3) - 2.0_dp*zhat) + &
799 <               qyy_j*(6.0_dp*cy_j*uy_j(3) - 2.0_dp*zhat) + &
800 <               qzz_j*(6.0_dp*cz_j*uz_j(3) - 2.0_dp*zhat) )
801 <
802 <          dudux_j(1) = dudux_j(1) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*xhat)
803 <          dudux_j(2) = dudux_j(2) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*yhat)
804 <          dudux_j(3) = dudux_j(3) + pref * sw * ri3 * (qxx_j*6.0_dp*cx_j*zhat)
805 <
806 <          duduy_j(1) = duduy_j(1) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*xhat)
807 <          duduy_j(2) = duduy_j(2) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*yhat)
808 <          duduy_j(3) = duduy_j(3) + pref * sw * ri3 * (qyy_j*6.0_dp*cy_j*zhat)
809 <
810 <          duduz_j(1) = duduz_j(1) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*xhat)
811 <          duduz_j(2) = duduz_j(2) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*yhat)
812 <          duduz_j(3) = duduz_j(3) + pref * sw * ri3 * (qzz_j*6.0_dp*cz_j*zhat)
787 >          epot = epot + sw*vterm
788 >          
789 >          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
790 >               sw*pref*ri4 * ( &
791 >               qxx_j*(2.0d0*cx_j*ux_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
792 >               qyy_j*(2.0d0*cy_j*uy_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
793 >               qzz_j*(2.0d0*cz_j*uz_j(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
794 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
795 >          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
796 >               sw*pref*ri4 * ( &
797 >               qxx_j*(2.0d0*cx_j*ux_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
798 >               qyy_j*(2.0d0*cy_j*uy_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
799 >               qzz_j*(2.0d0*cz_j*uz_j(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
800 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
801 >          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
802 >               sw*pref*ri4 * ( &
803 >               qxx_j*(2.0d0*cx_j*ux_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
804 >               qyy_j*(2.0d0*cy_j*uy_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
805 >               qzz_j*(2.0d0*cz_j*uz_j(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
806 >               + (qxx_j*cx2 + qyy_j*cy2 + qzz_j*cz2)*f4
807 >          
808 >          dudux_j(1) = dudux_j(1) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*xhat) &
809 >               * (3.0d0*f1 + f3) )
810 >          dudux_j(2) = dudux_j(2) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*yhat) &
811 >               * (3.0d0*f1 + f3) )
812 >          dudux_j(3) = dudux_j(3) + sw*pref*ri3*( (qxx_j*2.0d0*cx_j*zhat) &
813 >               * (3.0d0*f1 + f3) )
814 >          
815 >          duduy_j(1) = duduy_j(1) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*xhat) &
816 >               * (3.0d0*f1 + f3) )
817 >          duduy_j(2) = duduy_j(2) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*yhat) &
818 >               * (3.0d0*f1 + f3) )
819 >          duduy_j(3) = duduy_j(3) + sw*pref*ri3*( (qyy_j*2.0d0*cy_j*zhat) &
820 >               * (3.0d0*f1 + f3) )
821 >          
822 >          duduz_j(1) = duduz_j(1) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*xhat) &
823 >               * (3.0d0*f1 + f3) )
824 >          duduz_j(2) = duduz_j(2) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*yhat) &
825 >               * (3.0d0*f1 + f3) )
826 >          duduz_j(3) = duduz_j(3) + sw*pref*ri3*( (qzz_j*2.0d0*cz_j*zhat) &
827 >               * (3.0d0*f1 + f3) )
828 >          
829         endif
601 –
830      endif
831 <
831 >    
832      if (i_is_Dipole) then
833  
834         if (j_is_Charge) then
835 <
836 <          if (i_is_SplitDipole) then
837 <             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
838 <             ri = 1.0_dp / BigR
839 <             scale = rij * ri
612 <          else
613 <             ri = riji
614 <             scale = 1.0_dp
835 >          if (screeningMethod .eq. DAMPED) then
836 >             f0 = derfc(dampingAlpha*rij)
837 >             varEXP = exp(-alpha2*rij*rij)
838 >             f1 = alphaPi*rij*varEXP + f0
839 >             f3 = alphaPi*2.0d0*alpha2*varEXP*rij*rij*rij
840            endif
841 <
617 <          ri2 = ri * ri
618 <          ri3 = ri2 * ri
619 <          sc2 = scale * scale
620 <
841 >          
842            pref = pre12 * q_j * mu_i
843 <          vterm = pref * ct_i * ri2 * scale
844 <          vpair = vpair + vterm
845 <          epot = epot + sw * vterm
843 >          
844 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
845 >             ri2 = riji * riji
846 >             ri3 = ri2 * riji
847 >            
848 >             pot_term = ri2*f1 - rcuti2*f1c
849 >             vterm = pref * ct_i * pot_term
850 >             vpair = vpair + vterm
851 >             epot = epot + sw*vterm
852 >            
853 >             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) )
854 >             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) )
855 >             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) )
856 >            
857 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
858 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
859 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
860  
861 <          dudx = dudx + pref * sw * ri3 * ( uz_i(1) - 3.0d0 * ct_i * xhat*sc2)
862 <          dudy = dudy + pref * sw * ri3 * ( uz_i(2) - 3.0d0 * ct_i * yhat*sc2)
863 <          dudz = dudz + pref * sw * ri3 * ( uz_i(3) - 3.0d0 * ct_i * zhat*sc2)
861 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
862 >             ri2 = riji * riji
863 >             ri3 = ri2 * riji
864  
865 <          duduz_i(1) = duduz_i(1) + pref * sw * ri2 * xhat * scale
866 <          duduz_i(2) = duduz_i(2) + pref * sw * ri2 * yhat * scale
867 <          duduz_i(3) = duduz_i(3) + pref * sw * ri2 * zhat * scale
868 <       endif
865 >             !! might need a -(f1c-f0c) or dct_i/dr in the derivative term...
866 >             pot_term = ri2*f1 - rcuti2*f1c + &
867 >                  (2.0d0*rcuti3*f1c + f2c)*( rij - defaultCutoff )
868 >             vterm = pref * ct_i * pot_term
869 >             vpair = vpair + vterm
870 >             epot = epot + sw*vterm
871 >            
872 >             dudx = dudx + sw*pref*( ri3*(uz_i(1)*f1-ct_i*xhat*(3.0d0*f1+f3)) &
873 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
874 >             dudy = dudy + sw*pref*( ri3*(uz_i(2)*f1-ct_i*yhat*(3.0d0*f1+f3)) &
875 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
876 >             dudz = dudz + sw*pref*( ri3*(uz_i(3)*f1-ct_i*zhat*(3.0d0*f1+f3)) &
877 >                  - rcuti3*(uz_i(1)*f1c-ct_i*xhat*(3.0d0*f1c+f3c)) )
878 >            
879 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
880 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
881 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
882 >
883 >          elseif (summationMethod .eq. REACTION_FIELD) then
884 >             ri2 = riji * riji
885 >             ri3 = ri2 * riji
886  
887 <       if (j_is_Dipole) then
888 <
889 <          if (i_is_SplitDipole) then
890 <             if (j_is_SplitDipole) then
891 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
892 <             else
893 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
894 <             endif
895 <             ri = 1.0_dp / BigR
896 <             scale = rij * ri                
887 >             vterm = pref * ct_i * ( ri2 - preRF2*rij )
888 >             vpair = vpair + vterm
889 >             epot = epot + sw*vterm
890 >            
891 >             dudx = dudx + sw*pref * ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat) - &
892 >                  preRF2*uz_i(1) )
893 >             dudy = dudy + sw*pref * ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat) - &
894 >                  preRF2*uz_i(2) )
895 >             dudz = dudz + sw*pref * ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat) - &
896 >                  preRF2*uz_i(3) )
897 >            
898 >             duduz_i(1) = duduz_i(1) + sw*pref * xhat * ( ri2 - preRF2*rij )
899 >             duduz_i(2) = duduz_i(2) + sw*pref * yhat * ( ri2 - preRF2*rij )
900 >             duduz_i(3) = duduz_i(3) + sw*pref * zhat * ( ri2 - preRF2*rij )
901 >
902            else
903 <             if (j_is_SplitDipole) then
904 <                BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
905 <                ri = 1.0_dp / BigR
906 <                scale = rij * ri                            
907 <             else                
903 >             if (i_is_SplitDipole) then
904 >                BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
905 >                ri = 1.0d0 / BigR
906 >                scale = rij * ri
907 >             else
908                  ri = riji
909 <                scale = 1.0_dp
909 >                scale = 1.0d0
910               endif
911 +            
912 +             ri2 = ri * ri
913 +             ri3 = ri2 * ri
914 +             sc2 = scale * scale
915 +
916 +             pot_term = ri2 * f1 * scale
917 +             vterm = pref * ct_i * pot_term
918 +             vpair = vpair + vterm
919 +             epot = epot + sw*vterm
920 +            
921 +             dudx = dudx + sw*pref * ri3 * ( uz_i(1)*f1 - &
922 +                  ct_i*xhat*sc2*( 3.0d0*f1 + f3 ) )
923 +             dudy = dudy + sw*pref * ri3 * ( uz_i(2)*f1 - &
924 +                  ct_i*yhat*sc2*( 3.0d0*f1 + f3 ) )
925 +             dudz = dudz + sw*pref * ri3 * ( uz_i(3)*f1 - &
926 +                  ct_i*zhat*sc2*( 3.0d0*f1 + f3 ) )
927 +            
928 +             duduz_i(1) = duduz_i(1) + sw*pref * pot_term * xhat
929 +             duduz_i(2) = duduz_i(2) + sw*pref * pot_term * yhat
930 +             duduz_i(3) = duduz_i(3) + sw*pref * pot_term * zhat
931            endif
932 +       endif
933 +      
934 +       if (j_is_Dipole) then
935 +          if (screeningMethod .eq. DAMPED) then
936 +             f0 = derfc(dampingAlpha*rij)
937 +             varEXP = exp(-alpha2*rij*rij)
938 +             f1 = alphaPi*rij*varEXP + f0
939 +             f2 = alphaPi*2.0d0*alpha2*varEXP
940 +             f3 = f2*rij*rij*rij
941 +             f4 = 2.0d0*alpha2*f3*rij*rij
942 +          endif
943  
944            ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
945 <
946 <          ri2 = ri * ri
947 <          ri3 = ri2 * ri
945 >          
946 >          ri2 = riji * riji
947 >          ri3 = ri2 * riji
948            ri4 = ri2 * ri2
949 <          sc2 = scale * scale
662 <
949 >          
950            pref = pre22 * mu_i * mu_j
664 –          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
665 –          ebalance = vterm * (1.0d0 - switcher)
666 –          vpair = vpair + switcher * vterm
667 –          epot = epot + sw * switcher * vterm
951  
952 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
952 >          if (summationMethod .eq. REACTION_FIELD) then
953 >             vterm = pref*( ri3*(ct_ij - 3.0d0 * ct_i * ct_j) - &
954 >                  preRF2*ct_ij )
955 >             vpair = vpair + vterm
956 >             epot = epot + sw*vterm
957 >            
958 >             a1 = 5.0d0 * ct_i * ct_j - ct_ij
959 >            
960 >             dudx = dudx + sw*pref*3.0d0*ri4 &
961 >                             * (a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))
962 >             dudy = dudy + sw*pref*3.0d0*ri4 &
963 >                             * (a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))
964 >             dudz = dudz + sw*pref*3.0d0*ri4 &
965 >                             * (a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))
966 >            
967 >             duduz_i(1) = duduz_i(1) + sw*pref*(ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
968 >                  - preRF2*uz_j(1))
969 >             duduz_i(2) = duduz_i(2) + sw*pref*(ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
970 >                  - preRF2*uz_j(2))
971 >             duduz_i(3) = duduz_i(3) + sw*pref*(ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
972 >                  - preRF2*uz_j(3))
973 >             duduz_j(1) = duduz_j(1) + sw*pref*(ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
974 >                  - preRF2*uz_i(1))
975 >             duduz_j(2) = duduz_j(2) + sw*pref*(ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
976 >                  - preRF2*uz_i(2))
977 >             duduz_j(3) = duduz_j(3) + sw*pref*(ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
978 >                  - preRF2*uz_i(3))
979  
980 <          dudx = dudx + switcher*pref*sw*3.0d0*ri4*scale &
981 <                         *(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1)) + vterm*dswitcher
982 <          dudy = dudy + switcher*pref*sw*3.0d0*ri4*scale &
983 <                         *(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2)) + vterm*dswitcher
984 <          dudz = dudz + switcher*pref*sw*3.0d0*ri4*scale &
985 <                         *(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3)) + vterm*dswitcher
980 >          else
981 >             if (i_is_SplitDipole) then
982 >                if (j_is_SplitDipole) then
983 >                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i + 0.25d0 * d_j * d_j)
984 >                else
985 >                   BigR = sqrt(r2 + 0.25d0 * d_i * d_i)
986 >                endif
987 >                ri = 1.0d0 / BigR
988 >                scale = rij * ri                
989 >             else
990 >                if (j_is_SplitDipole) then
991 >                   BigR = sqrt(r2 + 0.25d0 * d_j * d_j)
992 >                   ri = 1.0d0 / BigR
993 >                   scale = rij * ri                            
994 >                else                
995 >                   ri = riji
996 >                   scale = 1.0d0
997 >                endif
998 >             endif
999 >            
1000 >             sc2 = scale * scale
1001  
1002 <          duduz_i(1) = duduz_i(1) + switcher*pref*sw*ri3 &
1003 <                                     *(uz_j(1) - 3.0d0*ct_j*xhat*sc2)
1004 <          duduz_i(2) = duduz_i(2) + switcher*pref*sw*ri3 &
1005 <                                     *(uz_j(2) - 3.0d0*ct_j*yhat*sc2)
1006 <          duduz_i(3) = duduz_i(3) + switcher*pref*sw*ri3 &
1007 <                                     *(uz_j(3) - 3.0d0*ct_j*zhat*sc2)
1002 >             pot_term = (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
1003 >             vterm = pref * ( ri3*pot_term*f1 + (ct_i * ct_j)*f2 )
1004 >             vpair = vpair + vterm
1005 >             epot = epot + sw*vterm
1006 >            
1007 >             f13 = f1+f3
1008 >             f134 = f13 + f4
1009 >            
1010 > !!$             dudx = dudx + sw*pref * ( ri4*scale*( &
1011 > !!$                  3.0d0*(a1*xhat-ct_i*uz_j(1)-ct_j*uz_i(1))*f1 &
1012 > !!$                  - pot_term*f3) &
1013 > !!$                  + 2.0d0*ct_i*ct_j*xhat*(ct_i*uz_j(1)+ct_j*uz_i(1))*f3 &
1014 > !!$                  + (ct_i * ct_j)*f4 )
1015 > !!$             dudy = dudy + sw*pref * ( ri4*scale*( &
1016 > !!$                  3.0d0*(a1*yhat-ct_i*uz_j(2)-ct_j*uz_i(2))*f1 &
1017 > !!$                  - pot_term*f3) &
1018 > !!$                  + 2.0d0*ct_i*ct_j*yhat*(ct_i*uz_j(2)+ct_j*uz_i(2))*f3 &
1019 > !!$                  + (ct_i * ct_j)*f4 )
1020 > !!$             dudz = dudz + sw*pref * ( ri4*scale*( &
1021 > !!$                  3.0d0*(a1*zhat-ct_i*uz_j(3)-ct_j*uz_i(3))*f1 &
1022 > !!$                  - pot_term*f3) &
1023 > !!$                  + 2.0d0*ct_i*ct_j*zhat*(ct_i*uz_j(3)+ct_j*uz_i(3))*f3 &
1024 > !!$                  + (ct_i * ct_j)*f4 )
1025  
1026 <          duduz_j(1) = duduz_j(1) + switcher*pref*sw*ri3 &
1027 <                                     *(uz_i(1) - 3.0d0*ct_i*xhat*sc2)
1028 <          duduz_j(2) = duduz_j(2) + switcher*pref*sw*ri3 &
1029 <                                     *(uz_i(2) - 3.0d0*ct_i*yhat*sc2)
1030 <          duduz_j(3) = duduz_j(3) + switcher*pref*sw*ri3 &
1031 <                                     *(uz_i(3) - 3.0d0*ct_i*zhat*sc2)
1026 >             dudx = dudx + sw*pref * ( ri4*scale*( &
1027 >                  15.0d0*(ct_i * ct_j * sc2)*xhat*f134 - &
1028 >                  3.0d0*(ct_i*uz_j(1) + ct_j*uz_i(1) + ct_ij*xhat)*f134) )
1029 >             dudy = dudy + sw*pref * ( ri4*scale*( &
1030 >                  15.0d0*(ct_i * ct_j * sc2)*yhat*f134 - &
1031 >                  3.0d0*(ct_i*uz_j(2) + ct_j*uz_i(2) + ct_ij*yhat)*f134) )
1032 >             dudz = dudz + sw*pref * ( ri4*scale*( &
1033 >                  15.0d0*(ct_i * ct_j * sc2)*zhat*f134 - &
1034 >                  3.0d0*(ct_i*uz_j(3) + ct_j*uz_i(3) + ct_ij*zhat)*f134) )
1035 >            
1036 >             duduz_i(1) = duduz_i(1) + sw*pref * &
1037 >                  ( ri3*(uz_j(1) - 3.0d0*ct_j*xhat*sc2)*f1 + (ct_j*xhat)*f2 )
1038 >             duduz_i(2) = duduz_i(2) + sw*pref * &
1039 >                  ( ri3*(uz_j(2) - 3.0d0*ct_j*yhat*sc2)*f1 + (ct_j*yhat)*f2 )
1040 >             duduz_i(3) = duduz_i(3) + sw*pref * &
1041 >                  ( ri3*(uz_j(3) - 3.0d0*ct_j*zhat*sc2)*f1 + (ct_j*zhat)*f2 )
1042 >            
1043 >             duduz_j(1) = duduz_j(1) + sw*pref * &
1044 >                  ( ri3*(uz_i(1) - 3.0d0*ct_i*xhat*sc2)*f1 + (ct_i*xhat)*f2 )
1045 >             duduz_j(2) = duduz_j(2) + sw*pref * &
1046 >                  ( ri3*(uz_i(2) - 3.0d0*ct_i*yhat*sc2)*f1 + (ct_i*yhat)*f2 )
1047 >             duduz_j(3) = duduz_j(3) + sw*pref * &
1048 >                  ( ri3*(uz_i(3) - 3.0d0*ct_i*zhat*sc2)*f1 + (ct_i*zhat)*f2 )
1049 >          endif
1050         endif
692 –
1051      endif
1052  
1053      if (i_is_Quadrupole) then
1054         if (j_is_Charge) then
1055 +          if (screeningMethod .eq. DAMPED) then
1056 +             f0 = derfc(dampingAlpha*rij)
1057 +             varEXP = exp(-alpha2*rij*rij)
1058 +             f1 = alphaPi*rij*varEXP + f0
1059 +             f2 = alphaPi*2.0d0*alpha2*varEXP
1060 +             f3 = f2*rij*rij*rij
1061 +             f4 = 2.0d0*alpha2*f2*rij
1062 +          endif
1063  
1064            ri2 = riji * riji
1065            ri3 = ri2 * riji
# Line 702 | Line 1068 | contains
1068            cy2 = cy_i * cy_i
1069            cz2 = cz_i * cz_i
1070  
1071 <          pref = pre14 * q_j / 3.0_dp
1072 <          vterm = pref * ri3 * (qxx_i * (3.0_dp*cx2 - 1.0_dp) + &
1073 <               qyy_i * (3.0_dp*cy2 - 1.0_dp) + &
1074 <               qzz_i * (3.0_dp*cz2 - 1.0_dp))
1071 >          pref = pre14 * q_j / 3.0d0
1072 >          pot_term = ri3 * (qxx_i * (3.0d0*cx2 - 1.0d0) + &
1073 >                            qyy_i * (3.0d0*cy2 - 1.0d0) + &
1074 >                            qzz_i * (3.0d0*cz2 - 1.0d0))
1075 >          vterm = pref * (pot_term*f1 + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f2)
1076            vpair = vpair + vterm
1077 <          epot = epot + sw * vterm
1078 <
1079 <          dudx = dudx - 5.0_dp*sw*vterm*riji*xhat + pref * sw * ri4 * ( &
1080 <               qxx_i*(6.0_dp*cx_i*ux_i(1) - 2.0_dp*xhat) + &
1081 <               qyy_i*(6.0_dp*cy_i*uy_i(1) - 2.0_dp*xhat) + &
1082 <               qzz_i*(6.0_dp*cz_i*uz_i(1) - 2.0_dp*xhat) )
1083 <          dudy = dudy - 5.0_dp*sw*vterm*riji*yhat + pref * sw * ri4 * ( &
1084 <               qxx_i*(6.0_dp*cx_i*ux_i(2) - 2.0_dp*yhat) + &
1085 <               qyy_i*(6.0_dp*cy_i*uy_i(2) - 2.0_dp*yhat) + &
1086 <               qzz_i*(6.0_dp*cz_i*uz_i(2) - 2.0_dp*yhat) )
1087 <          dudz = dudz - 5.0_dp*sw*vterm*riji*zhat + pref * sw * ri4 * ( &
1088 <               qxx_i*(6.0_dp*cx_i*ux_i(3) - 2.0_dp*zhat) + &
1089 <               qyy_i*(6.0_dp*cy_i*uy_i(3) - 2.0_dp*zhat) + &
1090 <               qzz_i*(6.0_dp*cz_i*uz_i(3) - 2.0_dp*zhat) )
1091 <
1092 <          dudux_i(1) = dudux_i(1) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*xhat)
1093 <          dudux_i(2) = dudux_i(2) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*yhat)
1094 <          dudux_i(3) = dudux_i(3) + pref * sw * ri3 * (qxx_i*6.0_dp*cx_i*zhat)
1095 <
1096 <          duduy_i(1) = duduy_i(1) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*xhat)
1097 <          duduy_i(2) = duduy_i(2) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*yhat)
1098 <          duduy_i(3) = duduy_i(3) + pref * sw * ri3 * (qyy_i*6.0_dp*cy_i*zhat)
1077 >          epot = epot + sw*vterm
1078 >          
1079 >          dudx = dudx - sw*pref*pot_term*riji*xhat*(5.0d0*f1 + f3) + &
1080 >               sw*pref*ri4 * ( &
1081 >               qxx_i*(2.0d0*cx_i*ux_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1082 >               qyy_i*(2.0d0*cy_i*uy_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) + &
1083 >               qzz_i*(2.0d0*cz_i*uz_i(1)*(3.0d0*f1 + f3) - 2.0d0*xhat*f1) ) &
1084 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1085 >          dudy = dudy - sw*pref*pot_term*riji*yhat*(5.0d0*f1 + f3) + &
1086 >               sw*pref*ri4 * ( &
1087 >               qxx_i*(2.0d0*cx_i*ux_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1088 >               qyy_i*(2.0d0*cy_i*uy_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) + &
1089 >               qzz_i*(2.0d0*cz_i*uz_i(2)*(3.0d0*f1 + f3) - 2.0d0*yhat*f1) ) &
1090 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1091 >          dudz = dudz - sw*pref*pot_term*riji*zhat*(5.0d0*f1 + f3) + &
1092 >               sw*pref*ri4 * ( &
1093 >               qxx_i*(2.0d0*cx_i*ux_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1094 >               qyy_i*(2.0d0*cy_i*uy_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) + &
1095 >               qzz_i*(2.0d0*cz_i*uz_i(3)*(3.0d0*f1 + f3) - 2.0d0*zhat*f1) ) &
1096 >               + (qxx_i*cx2 + qyy_i*cy2 + qzz_i*cz2)*f4
1097 >          
1098 >          dudux_i(1) = dudux_i(1) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*xhat) &
1099 >               * (3.0d0*f1 + f3) )
1100 >          dudux_i(2) = dudux_i(2) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*yhat) &
1101 >               * (3.0d0*f1 + f3) )
1102 >          dudux_i(3) = dudux_i(3) + sw*pref*( ri3*(qxx_i*2.0d0*cx_i*zhat) &
1103 >               * (3.0d0*f1 + f3) )
1104 >          
1105 >          duduy_i(1) = duduy_i(1) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*xhat) &
1106 >               * (3.0d0*f1 + f3) )
1107 >          duduy_i(2) = duduy_i(2) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*yhat) &
1108 >               * (3.0d0*f1 + f3) )
1109 >          duduy_i(3) = duduy_i(3) + sw*pref*( ri3*(qyy_i*2.0d0*cy_i*zhat) &
1110 >               * (3.0d0*f1 + f3) )
1111 >          
1112 >          duduz_i(1) = duduz_i(1) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*xhat) &
1113 >               * (3.0d0*f1 + f3) )
1114 >          duduz_i(2) = duduz_i(2) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*yhat) &
1115 >               * (3.0d0*f1 + f3) )
1116 >          duduz_i(3) = duduz_i(3) + sw*pref*( ri3*(qzz_i*2.0d0*cz_i*zhat) &
1117 >               * (3.0d0*f1 + f3) )
1118  
733 –          duduz_i(1) = duduz_i(1) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*xhat)
734 –          duduz_i(2) = duduz_i(2) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*yhat)
735 –          duduz_i(3) = duduz_i(3) + pref * sw * ri3 * (qzz_i*6.0_dp*cz_i*zhat)
1119         endif
1120      endif
1121  
1122  
1123      if (do_pot) then
1124   #ifdef IS_MPI
1125 <       pot_row(atom1) = pot_row(atom1) + 0.5d0*epot
1126 <       pot_col(atom2) = pot_col(atom2) + 0.5d0*epot
1125 >       pot_row(ELECTROSTATIC_POT,atom1) = pot_row(ELECTROSTATIC_POT,atom1) + 0.5d0*epot
1126 >       pot_col(ELECTROSTATIC_POT,atom2) = pot_col(ELECTROSTATIC_POT,atom2) + 0.5d0*epot
1127   #else
1128         pot = pot + epot
1129   #endif
# Line 845 | Line 1228 | contains
1228      return
1229    end subroutine doElectrostaticPair
1230  
1231 <  !! calculates the switching functions and their derivatives for a given
849 <  subroutine calc_switch(r, mu, scale, dscale)
1231 >  subroutine destroyElectrostaticTypes()
1232  
1233 <    real (kind=dp), intent(in) :: r, mu
852 <    real (kind=dp), intent(inout) :: scale, dscale
853 <    real (kind=dp) :: rl, ru, mulow, minRatio, temp, scaleVal
1233 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1234  
1235 <    ! distances must be in angstroms
1236 <    rl = 2.75d0
1237 <    ru = 3.75d0
1238 <    mulow = 0.0d0 !3.3856d0 ! 1.84 * 1.84
1239 <    minRatio = mulow / (mu*mu)
1240 <    scaleVal = 1.0d0 - minRatio
1235 >  end subroutine destroyElectrostaticTypes
1236 >
1237 >  subroutine self_self(atom1, eFrame, mypot, t, do_pot)
1238 >    logical, intent(in) :: do_pot
1239 >    integer, intent(in) :: atom1
1240 >    integer :: atid1
1241 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1242 >    real(kind=dp), dimension(3,nLocal) :: t
1243 >    real(kind=dp) :: mu1, c1
1244 >    real(kind=dp) :: preVal, epot, mypot
1245 >    real(kind=dp) :: eix, eiy, eiz
1246 >
1247 >    ! this is a local only array, so we use the local atom type id's:
1248 >    atid1 = atid(atom1)
1249 >
1250 >    if (.not.summationMethodChecked) then
1251 >       call checkSummationMethod()
1252 >    endif
1253      
1254 <    if (r.lt.rl) then
1255 <       scale = minRatio
1256 <       dscale = 0.0d0
1257 <    elseif (r.gt.ru) then
1258 <       scale = 1.0d0
1259 <       dscale = 0.0d0
1260 <    else
1261 <       scale = 1.0d0 - scaleVal*((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) &
1262 <                        / ((ru - rl)**3)
1263 <       dscale = -scaleVal * 6.0d0 * (r-ru)*(r-rl)/((ru - rl)**3)    
1254 >    if (summationMethod .eq. REACTION_FIELD) then
1255 >       if (ElectrostaticMap(atid1)%is_Dipole) then
1256 >          mu1 = getDipoleMoment(atid1)
1257 >          
1258 >          preVal = pre22 * preRF2 * mu1*mu1
1259 >          mypot = mypot - 0.5d0*preVal
1260 >          
1261 >          ! The self-correction term adds into the reaction field vector
1262 >          
1263 >          eix = preVal * eFrame(3,atom1)
1264 >          eiy = preVal * eFrame(6,atom1)
1265 >          eiz = preVal * eFrame(9,atom1)
1266 >          
1267 >          ! once again, this is self-self, so only the local arrays are needed
1268 >          ! even for MPI jobs:
1269 >          
1270 >          t(1,atom1)=t(1,atom1) - eFrame(6,atom1)*eiz + &
1271 >               eFrame(9,atom1)*eiy
1272 >          t(2,atom1)=t(2,atom1) - eFrame(9,atom1)*eix + &
1273 >               eFrame(3,atom1)*eiz
1274 >          t(3,atom1)=t(3,atom1) - eFrame(3,atom1)*eiy + &
1275 >               eFrame(6,atom1)*eix
1276 >          
1277 >       endif
1278 >
1279 >    elseif ( (summationMethod .eq. SHIFTED_FORCE) .or. &
1280 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1281 >       if (ElectrostaticMap(atid1)%is_Charge) then
1282 >          c1 = getCharge(atid1)
1283 >          
1284 >          if (screeningMethod .eq. DAMPED) then
1285 >             mypot = mypot - (f0c * rcuti * 0.5d0 + &
1286 >                  dampingAlpha*invRootPi) * c1 * c1    
1287 >            
1288 >          else            
1289 >             mypot = mypot - (rcuti * 0.5d0 * c1 * c1)
1290 >            
1291 >          endif
1292 >       endif
1293      endif
1294 <        
1294 >    
1295      return
1296 <  end subroutine calc_switch
1296 >  end subroutine self_self
1297  
1298 <  subroutine destroyElectrostaticTypes()
1298 >  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1299 >       f, t, do_pot)
1300 >    logical, intent(in) :: do_pot
1301 >    integer, intent(in) :: atom1
1302 >    integer, intent(in) :: atom2
1303 >    logical :: i_is_Charge, j_is_Charge
1304 >    logical :: i_is_Dipole, j_is_Dipole
1305 >    integer :: atid1
1306 >    integer :: atid2
1307 >    real(kind=dp), intent(in) :: rij
1308 >    real(kind=dp), intent(in) :: sw
1309 >    real(kind=dp), intent(in), dimension(3) :: d
1310 >    real(kind=dp), intent(inout) :: vpair
1311 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1312 >    real(kind=dp), dimension(3,nLocal) :: f
1313 >    real(kind=dp), dimension(3,nLocal) :: t
1314 >    real (kind = dp), dimension(3) :: duduz_i
1315 >    real (kind = dp), dimension(3) :: duduz_j
1316 >    real (kind = dp), dimension(3) :: uz_i
1317 >    real (kind = dp), dimension(3) :: uz_j
1318 >    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1319 >    real(kind=dp) :: xhat, yhat, zhat
1320 >    real(kind=dp) :: ct_i, ct_j
1321 >    real(kind=dp) :: ri2, ri3, riji, vterm
1322 >    real(kind=dp) :: pref, preVal, rfVal, myPot
1323 >    real(kind=dp) :: dudx, dudy, dudz, dudr
1324  
1325 <    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
1325 >    if (.not.summationMethodChecked) then
1326 >       call checkSummationMethod()
1327 >    endif
1328  
1329 <  end subroutine destroyElectrostaticTypes
1329 >    dudx = 0.0d0
1330 >    dudy = 0.0d0
1331 >    dudz = 0.0d0
1332  
1333 +    riji = 1.0d0/rij
1334 +
1335 +    xhat = d(1) * riji
1336 +    yhat = d(2) * riji
1337 +    zhat = d(3) * riji
1338 +
1339 +    ! this is a local only array, so we use the local atom type id's:
1340 +    atid1 = atid(atom1)
1341 +    atid2 = atid(atom2)
1342 +    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1343 +    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1344 +    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1345 +    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1346 +
1347 +    if (i_is_Charge.and.j_is_Charge) then
1348 +       q_i = ElectrostaticMap(atid1)%charge
1349 +       q_j = ElectrostaticMap(atid2)%charge
1350 +      
1351 +       preVal = pre11 * q_i * q_j
1352 +       rfVal = preRF*rij*rij
1353 +       vterm = preVal * rfVal
1354 +      
1355 +       myPot = myPot + sw*vterm
1356 +      
1357 +       dudr  = sw*preVal * 2.0d0*rfVal*riji
1358 +      
1359 +       dudx = dudx + dudr * xhat
1360 +       dudy = dudy + dudr * yhat
1361 +       dudz = dudz + dudr * zhat
1362 +      
1363 +    elseif (i_is_Charge.and.j_is_Dipole) then
1364 +       q_i = ElectrostaticMap(atid1)%charge
1365 +       mu_j = ElectrostaticMap(atid2)%dipole_moment
1366 +       uz_j(1) = eFrame(3,atom2)
1367 +       uz_j(2) = eFrame(6,atom2)
1368 +       uz_j(3) = eFrame(9,atom2)
1369 +       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1370 +      
1371 +       ri2 = riji * riji
1372 +       ri3 = ri2 * riji
1373 +      
1374 +       pref = pre12 * q_i * mu_j
1375 +       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1376 +       myPot = myPot + sw*vterm
1377 +      
1378 +       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1379 +            - preRF2*uz_j(1) )
1380 +       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1381 +            - preRF2*uz_j(2) )
1382 +       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1383 +            - preRF2*uz_j(3) )
1384 +      
1385 +       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1386 +       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1387 +       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1388 +      
1389 +    elseif (i_is_Dipole.and.j_is_Charge) then
1390 +       mu_i = ElectrostaticMap(atid1)%dipole_moment
1391 +       q_j = ElectrostaticMap(atid2)%charge
1392 +       uz_i(1) = eFrame(3,atom1)
1393 +       uz_i(2) = eFrame(6,atom1)
1394 +       uz_i(3) = eFrame(9,atom1)
1395 +       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1396 +      
1397 +       ri2 = riji * riji
1398 +       ri3 = ri2 * riji
1399 +      
1400 +       pref = pre12 * q_j * mu_i
1401 +       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1402 +       myPot = myPot + sw*vterm
1403 +      
1404 +       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1405 +            - preRF2*uz_i(1) )
1406 +       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1407 +            - preRF2*uz_i(2) )
1408 +       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1409 +            - preRF2*uz_i(3) )
1410 +      
1411 +       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1412 +       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1413 +       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1414 +      
1415 +    endif
1416 +      
1417 +
1418 +    ! accumulate the forces and torques resulting from the self term
1419 +    f(1,atom1) = f(1,atom1) + dudx
1420 +    f(2,atom1) = f(2,atom1) + dudy
1421 +    f(3,atom1) = f(3,atom1) + dudz
1422 +    
1423 +    f(1,atom2) = f(1,atom2) - dudx
1424 +    f(2,atom2) = f(2,atom2) - dudy
1425 +    f(3,atom2) = f(3,atom2) - dudz
1426 +    
1427 +    if (i_is_Dipole) then
1428 +       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1429 +       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1430 +       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1431 +    elseif (j_is_Dipole) then
1432 +       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1433 +       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1434 +       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1435 +    endif
1436 +
1437 +    return
1438 +  end subroutine rf_self_excludes
1439 +
1440   end module electrostatic_module

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