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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/electrostatic.F90 (file contents):
Revision 2118 by gezelter, Fri Mar 11 15:53:18 2005 UTC vs.
Revision 2508 by gezelter, Mon Dec 12 19:32:50 2005 UTC

# Line 40 | Line 40 | module electrostatic_module
40   !!
41  
42   module electrostatic_module
43 <  
43 >
44    use force_globals
45    use definitions
46    use atype_module
# 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 68 | 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
79 +  !! electrostatics:
80 +  integer, save :: summationMethod = NONE
81 +  integer, save :: screeningMethod = UNDAMPED
82 +  logical, save :: summationMethodChecked = .false.
83 +  real(kind=DP), save :: defaultCutoff = 0.0_DP
84 +  real(kind=DP), save :: defaultCutoff2 = 0.0_DP
85 +  logical, save :: haveDefaultCutoff = .false.
86 +  real(kind=DP), save :: dampingAlpha = 0.0_DP
87 +  real(kind=DP), save :: alpha2 = 0.0_DP
88 +  logical, save :: haveDampingAlpha = .false.
89 +  real(kind=DP), save :: dielectric = 1.0_DP
90 +  logical, save :: haveDielectric = .false.
91 +  real(kind=DP), save :: constEXP = 0.0_DP
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 + #if defined(__IFC) || defined(__PGI)
111 + ! error function for ifc version > 7.
112 +  double precision, external :: derfc
113 + #endif
114 +  
115 +  public :: setElectrostaticSumMethod
116 +  public :: setScreeningMethod
117 +  public :: setElectrostaticCutoffRadius
118 +  public :: setDampingAlpha
119 +  public :: setReactionFieldDielectric
120    public :: newElectrostaticType
121    public :: setCharge
122    public :: setDipoleMoment
# Line 76 | Line 125 | module electrostatic_module
125    public :: doElectrostaticPair
126    public :: getCharge
127    public :: getDipoleMoment
128 +  public :: destroyElectrostaticTypes
129 +  public :: self_self
130 +  public :: rf_self_excludes
131  
132    type :: Electrostatic
133       integer :: c_ident
# Line 83 | Line 135 | module electrostatic_module
135       logical :: is_Dipole = .false.
136       logical :: is_SplitDipole = .false.
137       logical :: is_Quadrupole = .false.
138 +     logical :: is_Tap = .false.
139       real(kind=DP) :: charge = 0.0_DP
140       real(kind=DP) :: dipole_moment = 0.0_DP
141       real(kind=DP) :: split_dipole_distance = 0.0_DP
# Line 93 | Line 146 | contains
146  
147   contains
148  
149 +  subroutine setElectrostaticSumMethod(the_ESM)
150 +    integer, intent(in) :: the_ESM    
151 +
152 +    if ((the_ESM .le. 0) .or. (the_ESM .gt. REACTION_FIELD)) then
153 +       call handleError("setElectrostaticSumMethod", "Unsupported Summation Method")
154 +    endif
155 +
156 +    summationMethod = the_ESM
157 +
158 +  end subroutine setElectrostaticSumMethod
159 +
160 +  subroutine setScreeningMethod(the_SM)
161 +    integer, intent(in) :: the_SM    
162 +    screeningMethod = the_SM
163 +  end subroutine setScreeningMethod
164 +
165 +  subroutine setElectrostaticCutoffRadius(thisRcut, thisRsw)
166 +    real(kind=dp), intent(in) :: thisRcut
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 setDampingAlpha(thisAlpha)
175 +    real(kind=dp), intent(in) :: thisAlpha
176 +    dampingAlpha = thisAlpha
177 +    alpha2 = dampingAlpha*dampingAlpha
178 +    haveDampingAlpha = .true.
179 +  end subroutine setDampingAlpha
180 +  
181 +  subroutine setReactionFieldDielectric(thisDielectric)
182 +    real(kind=dp), intent(in) :: thisDielectric
183 +    dielectric = thisDielectric
184 +    haveDielectric = .true.
185 +  end subroutine setReactionFieldDielectric
186 +
187    subroutine newElectrostaticType(c_ident, is_Charge, is_Dipole, &
188 <       is_SplitDipole, is_Quadrupole, status)
189 <    
188 >       is_SplitDipole, is_Quadrupole, is_Tap, status)
189 >
190      integer, intent(in) :: c_ident
191      logical, intent(in) :: is_Charge
192      logical, intent(in) :: is_Dipole
193      logical, intent(in) :: is_SplitDipole
194      logical, intent(in) :: is_Quadrupole
195 +    logical, intent(in) :: is_Tap
196      integer, intent(out) :: status
197      integer :: nAtypes, myATID, i, j
198  
199      status = 0
200      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
201 <    
201 >
202      !! Be simple-minded and assume that we need an ElectrostaticMap that
203      !! is the same size as the total number of atom types
204  
205      if (.not.allocated(ElectrostaticMap)) then
206 <      
206 >
207         nAtypes = getSize(atypes)
208 <    
208 >
209         if (nAtypes == 0) then
210            status = -1
211            return
212         end if
213 <      
213 >
214         if (.not. allocated(ElectrostaticMap)) then
215            allocate(ElectrostaticMap(nAtypes))
216         endif
217 <      
217 >
218      end if
219  
220      if (myATID .gt. size(ElectrostaticMap)) then
221         status = -1
222         return
223      endif
224 <    
224 >
225      ! set the values for ElectrostaticMap for this atom type:
226  
227      ElectrostaticMap(myATID)%c_ident = c_ident
# Line 137 | Line 229 | contains
229      ElectrostaticMap(myATID)%is_Dipole = is_Dipole
230      ElectrostaticMap(myATID)%is_SplitDipole = is_SplitDipole
231      ElectrostaticMap(myATID)%is_Quadrupole = is_Quadrupole
232 <    
232 >    ElectrostaticMap(myATID)%is_Tap = is_Tap
233 >
234    end subroutine newElectrostaticType
235  
236    subroutine setCharge(c_ident, charge, status)
# Line 165 | Line 258 | contains
258         call handleError("electrostatic", "Attempt to setCharge of an atom type that is not a charge!")
259         status = -1
260         return
261 <    endif      
261 >    endif
262  
263      ElectrostaticMap(myATID)%charge = charge
264    end subroutine setCharge
# Line 256 | Line 349 | contains
349         status = -1
350         return
351      endif
352 <    
352 >
353      do i = 1, 3
354 <          ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355 <               quadrupole_moments(i)
356 <       enddo
354 >       ElectrostaticMap(myATID)%quadrupole_moments(i) = &
355 >            quadrupole_moments(i)
356 >    enddo
357  
358    end subroutine setQuadrupoleMoments
359  
360 <  
360 >
361    function getCharge(atid) result (c)
362      integer, intent(in) :: atid
363      integer :: localError
364      real(kind=dp) :: c
365 <    
365 >
366      if (.not.allocated(ElectrostaticMap)) then
367         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getCharge!")
368         return
369      end if
370 <    
370 >
371      if (.not.ElectrostaticMap(atid)%is_Charge) then
372         call handleError("electrostatic", "getCharge was called for an atom type that isn't a charge!")
373         return
374      endif
375 <    
375 >
376      c = ElectrostaticMap(atid)%charge
377    end function getCharge
378  
# Line 287 | Line 380 | contains
380      integer, intent(in) :: atid
381      integer :: localError
382      real(kind=dp) :: dm
383 <    
383 >
384      if (.not.allocated(ElectrostaticMap)) then
385         call handleError("electrostatic", "no ElectrostaticMap was present before first call of getDipoleMoment!")
386         return
387      end if
388 <    
388 >
389      if (.not.ElectrostaticMap(atid)%is_Dipole) then
390         call handleError("electrostatic", "getDipoleMoment was called for an atom type that isn't a dipole!")
391         return
392      endif
393 <    
393 >
394      dm = ElectrostaticMap(atid)%dipole_moment
395    end function getDipoleMoment
396  
397 <  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, sw, &
398 <       vpair, fpair, pot, eFrame, f, t, do_pot)
399 <    
397 >  subroutine checkSummationMethod()
398 >
399 >    if (.not.haveDefaultCutoff) then
400 >       call handleError("checkSummationMethod", "no Default Cutoff set!")
401 >    endif
402 >
403 >    rcuti = 1.0d0 / defaultCutoff
404 >    rcuti2 = rcuti*rcuti
405 >    rcuti3 = rcuti2*rcuti
406 >    rcuti4 = rcuti2*rcuti2
407 >
408 >    if (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 (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 >
442 >  subroutine doElectrostaticPair(atom1, atom2, d, rij, r2, rcut, sw, &
443 >       vpair, fpair, pot, eFrame, f, t, do_pot)
444 >
445      logical, intent(in) :: do_pot
446 <    
446 >
447      integer, intent(in) :: atom1, atom2
448      integer :: localError
449  
450 <    real(kind=dp), intent(in) :: rij, r2, sw
450 >    real(kind=dp), intent(in) :: rij, r2, sw, rcut
451      real(kind=dp), intent(in), dimension(3) :: d
452      real(kind=dp), intent(inout) :: vpair
453 <    real(kind=dp), intent(inout), dimension(3) :: fpair
453 >    real(kind=dp), intent(inout), dimension(3) :: fpair    
454  
455      real( kind = dp ) :: pot
456      real( kind = dp ), dimension(9,nLocal) :: eFrame
457      real( kind = dp ), dimension(3,nLocal) :: f
458 +    real( kind = dp ), dimension(3,nLocal) :: felec
459      real( kind = dp ), dimension(3,nLocal) :: t
321 –    
322 –    real (kind = dp), dimension(3) :: ul_i
323 –    real (kind = dp), dimension(3) :: ul_j
460  
461 +    real (kind = dp), dimension(3) :: ux_i, uy_i, uz_i
462 +    real (kind = dp), dimension(3) :: ux_j, uy_j, uz_j
463 +    real (kind = dp), dimension(3) :: dudux_i, duduy_i, duduz_i
464 +    real (kind = dp), dimension(3) :: dudux_j, duduy_j, duduz_j
465 +
466      logical :: i_is_Charge, i_is_Dipole, i_is_SplitDipole, i_is_Quadrupole
467      logical :: j_is_Charge, j_is_Dipole, j_is_SplitDipole, j_is_Quadrupole
468 +    logical :: i_is_Tap, j_is_Tap
469      integer :: me1, me2, id1, id2
470      real (kind=dp) :: q_i, q_j, mu_i, mu_j, d_i, d_j
471 <    real (kind=dp) :: ct_i, ct_j, ct_ij, a1
471 >    real (kind=dp) :: qxx_i, qyy_i, qzz_i
472 >    real (kind=dp) :: qxx_j, qyy_j, qzz_j
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, a0, a1
477      real (kind=dp) :: riji, ri, ri2, ri3, ri4
478 <    real (kind=dp) :: pref, vterm, epot, dudr    
478 >    real (kind=dp) :: pref, vterm, epot, dudr, vterm1, vterm2
479      real (kind=dp) :: xhat, yhat, zhat
480      real (kind=dp) :: dudx, dudy, dudz
334 –    real (kind=dp) :: drdxj, drdyj, drdzj
335 –    real (kind=dp) :: duduix, duduiy, duduiz, dudujx, dudujy, dudujz
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!")
488         return
489      end if
490  
491 +    if (.not.summationMethodChecked) then
492 +       call checkSummationMethod()
493 +    endif
494 +
495   #ifdef IS_MPI
496      me1 = atid_Row(atom1)
497      me2 = atid_Col(atom2)
# Line 348 | 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  
359 –    drdxj = xhat
360 –    drdyj = yhat
361 –    drdzj = zhat
362 –
515      !! logicals
364 –
516      i_is_Charge = ElectrostaticMap(me1)%is_Charge
517      i_is_Dipole = ElectrostaticMap(me1)%is_Dipole
518      i_is_SplitDipole = ElectrostaticMap(me1)%is_SplitDipole
519      i_is_Quadrupole = ElectrostaticMap(me1)%is_Quadrupole
520 +    i_is_Tap = ElectrostaticMap(me1)%is_Tap
521  
522      j_is_Charge = ElectrostaticMap(me2)%is_Charge
523      j_is_Dipole = ElectrostaticMap(me2)%is_Dipole
524      j_is_SplitDipole = ElectrostaticMap(me2)%is_SplitDipole
525      j_is_Quadrupole = ElectrostaticMap(me2)%is_Quadrupole
526 +    j_is_Tap = ElectrostaticMap(me2)%is_Tap
527  
528      if (i_is_Charge) then
529         q_i = ElectrostaticMap(me1)%charge      
530      endif
531 <    
531 >
532      if (i_is_Dipole) then
533         mu_i = ElectrostaticMap(me1)%dipole_moment
534   #ifdef IS_MPI
535 <       ul_i(1) = eFrame_Row(3,atom1)
536 <       ul_i(2) = eFrame_Row(6,atom1)
537 <       ul_i(3) = eFrame_Row(9,atom1)
535 >       uz_i(1) = eFrame_Row(3,atom1)
536 >       uz_i(2) = eFrame_Row(6,atom1)
537 >       uz_i(3) = eFrame_Row(9,atom1)
538   #else
539 <       ul_i(1) = eFrame(3,atom1)
540 <       ul_i(2) = eFrame(6,atom1)
541 <       ul_i(3) = eFrame(9,atom1)
539 >       uz_i(1) = eFrame(3,atom1)
540 >       uz_i(2) = eFrame(6,atom1)
541 >       uz_i(3) = eFrame(9,atom1)
542   #endif
543 <       ct_i = ul_i(1)*drdxj + ul_i(2)*drdyj + ul_i(3)*drdzj
543 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
544  
545         if (i_is_SplitDipole) then
546            d_i = ElectrostaticMap(me1)%split_dipole_distance
547         endif
548 <      
548 >
549      endif
550  
551 +    if (i_is_Quadrupole) then
552 +       qxx_i = ElectrostaticMap(me1)%quadrupole_moments(1)
553 +       qyy_i = ElectrostaticMap(me1)%quadrupole_moments(2)
554 +       qzz_i = ElectrostaticMap(me1)%quadrupole_moments(3)
555 + #ifdef IS_MPI
556 +       ux_i(1) = eFrame_Row(1,atom1)
557 +       ux_i(2) = eFrame_Row(4,atom1)
558 +       ux_i(3) = eFrame_Row(7,atom1)
559 +       uy_i(1) = eFrame_Row(2,atom1)
560 +       uy_i(2) = eFrame_Row(5,atom1)
561 +       uy_i(3) = eFrame_Row(8,atom1)
562 +       uz_i(1) = eFrame_Row(3,atom1)
563 +       uz_i(2) = eFrame_Row(6,atom1)
564 +       uz_i(3) = eFrame_Row(9,atom1)
565 + #else
566 +       ux_i(1) = eFrame(1,atom1)
567 +       ux_i(2) = eFrame(4,atom1)
568 +       ux_i(3) = eFrame(7,atom1)
569 +       uy_i(1) = eFrame(2,atom1)
570 +       uy_i(2) = eFrame(5,atom1)
571 +       uy_i(3) = eFrame(8,atom1)
572 +       uz_i(1) = eFrame(3,atom1)
573 +       uz_i(2) = eFrame(6,atom1)
574 +       uz_i(3) = eFrame(9,atom1)
575 + #endif
576 +       cx_i = ux_i(1)*xhat + ux_i(2)*yhat + ux_i(3)*zhat
577 +       cy_i = uy_i(1)*xhat + uy_i(2)*yhat + uy_i(3)*zhat
578 +       cz_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
579 +    endif
580 +
581      if (j_is_Charge) then
582         q_j = ElectrostaticMap(me2)%charge      
583      endif
584 <    
584 >
585      if (j_is_Dipole) then
586         mu_j = ElectrostaticMap(me2)%dipole_moment
587   #ifdef IS_MPI
588 <       ul_j(1) = eFrame_Col(3,atom2)
589 <       ul_j(2) = eFrame_Col(6,atom2)
590 <       ul_j(3) = eFrame_Col(9,atom2)
588 >       uz_j(1) = eFrame_Col(3,atom2)
589 >       uz_j(2) = eFrame_Col(6,atom2)
590 >       uz_j(3) = eFrame_Col(9,atom2)
591   #else
592 <       ul_j(1) = eFrame(3,atom2)
593 <       ul_j(2) = eFrame(6,atom2)
594 <       ul_j(3) = eFrame(9,atom2)
592 >       uz_j(1) = eFrame(3,atom2)
593 >       uz_j(2) = eFrame(6,atom2)
594 >       uz_j(3) = eFrame(9,atom2)
595   #endif
596 <       ct_j = ul_j(1)*drdxj + ul_j(2)*drdyj + ul_j(3)*drdzj
596 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
597  
598         if (j_is_SplitDipole) then
599            d_j = ElectrostaticMap(me2)%split_dipole_distance
600         endif
601      endif
602  
603 +    if (j_is_Quadrupole) then
604 +       qxx_j = ElectrostaticMap(me2)%quadrupole_moments(1)
605 +       qyy_j = ElectrostaticMap(me2)%quadrupole_moments(2)
606 +       qzz_j = ElectrostaticMap(me2)%quadrupole_moments(3)
607 + #ifdef IS_MPI
608 +       ux_j(1) = eFrame_Col(1,atom2)
609 +       ux_j(2) = eFrame_Col(4,atom2)
610 +       ux_j(3) = eFrame_Col(7,atom2)
611 +       uy_j(1) = eFrame_Col(2,atom2)
612 +       uy_j(2) = eFrame_Col(5,atom2)
613 +       uy_j(3) = eFrame_Col(8,atom2)
614 +       uz_j(1) = eFrame_Col(3,atom2)
615 +       uz_j(2) = eFrame_Col(6,atom2)
616 +       uz_j(3) = eFrame_Col(9,atom2)
617 + #else
618 +       ux_j(1) = eFrame(1,atom2)
619 +       ux_j(2) = eFrame(4,atom2)
620 +       ux_j(3) = eFrame(7,atom2)
621 +       uy_j(1) = eFrame(2,atom2)
622 +       uy_j(2) = eFrame(5,atom2)
623 +       uy_j(3) = eFrame(8,atom2)
624 +       uz_j(1) = eFrame(3,atom2)
625 +       uz_j(2) = eFrame(6,atom2)
626 +       uz_j(3) = eFrame(9,atom2)
627 + #endif
628 +       cx_j = ux_j(1)*xhat + ux_j(2)*yhat + ux_j(3)*zhat
629 +       cy_j = uy_j(1)*xhat + uy_j(2)*yhat + uy_j(3)*zhat
630 +       cz_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
631 +    endif
632 +  
633      epot = 0.0_dp
634      dudx = 0.0_dp
635      dudy = 0.0_dp
636      dudz = 0.0_dp
637  
638 <    duduix = 0.0_dp
639 <    duduiy = 0.0_dp
640 <    duduiz = 0.0_dp
638 >    dudux_i = 0.0_dp
639 >    duduy_i = 0.0_dp
640 >    duduz_i = 0.0_dp
641  
642 <    dudujx = 0.0_dp
643 <    dudujy = 0.0_dp
644 <    dudujz = 0.0_dp
642 >    dudux_j = 0.0_dp
643 >    duduy_j = 0.0_dp
644 >    duduz_j = 0.0_dp
645  
646      if (i_is_Charge) then
647  
648         if (j_is_Charge) then
649 <          
650 <          vterm = pre11 * q_i * q_j * riji
651 <          vpair = vpair + vterm
652 <          epot = epot + sw*vterm
440 <
441 <          dudr  = - sw * vterm * riji
442 <
443 <          dudx = dudx + dudr * drdxj
444 <          dudy = dudy + dudr * drdyj
445 <          dudz = dudz + dudr * drdzj
446 <      
447 <       endif
448 <
449 <       if (j_is_Dipole) then
450 <
451 <          if (j_is_SplitDipole) then
452 <             BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
453 <             ri = 1.0_dp / BigR
454 <             scale = rij * ri
455 <          else
456 <             ri = riji
457 <             scale = 1.0_dp
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 <          ri2 = ri * ri
461 <          ri3 = ri2 * ri
462 <          sc2 = scale * scale
463 <            
464 <          pref = pre12 * q_i * mu_j
465 <          vterm = pref * ct_j * ri2 * scale
466 <          vpair = vpair + vterm
467 <          epot = epot + sw * vterm
655 >          preVal = pre11 * q_i * q_j
656  
657 <          !! this has a + sign in the () because the rij vector is
658 <          !! r_j - r_i and the charge-dipole potential takes the origin
659 <          !! as the point dipole, which is atom j in this case.
660 <
473 <          dudx = dudx + pref * sw * ri3 * ( ul_j(1) + 3.0d0*ct_j*xhat*sc2)
474 <          dudy = dudy + pref * sw * ri3 * ( ul_j(2) + 3.0d0*ct_j*yhat*sc2)
475 <          dudz = dudz + pref * sw * ri3 * ( ul_j(3) + 3.0d0*ct_j*zhat*sc2)
476 <
477 <          dudujx = dudujx - pref * sw * ri2 * xhat * scale
478 <          dudujy = dudujy - pref * sw * ri2 * yhat * scale
479 <          dudujz = dudujz - pref * sw * ri2 * zhat * scale
480 <          
481 <       endif
482 <
483 <    endif
657 >          if (summationMethod .eq. SHIFTED_POTENTIAL) then
658 >             vterm = preVal * (riji*f0 - rcuti*f0c)
659 >            
660 >             dudr  = -sw * preVal * riji * riji * f1
661    
662 <    if (i_is_Dipole) then
663 <      
664 <       if (j_is_Charge) then
665 <
666 <          if (i_is_SplitDipole) then
667 <             BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
668 <             ri = 1.0_dp / BigR
669 <             scale = rij * ri
662 >          elseif (summationMethod .eq. SHIFTED_FORCE) then
663 >             vterm = preVal * ( riji*f0 - rcuti*f0c + &
664 >                  f1c*rcuti2*(rij-defaultCutoff) )
665 >            
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 <             ri = riji
676 <             scale = 1.0_dp
675 >             vterm = preVal * riji*f0
676 >            
677 >             dudr  = - sw * preVal * riji*riji*f1
678 >  
679            endif
680  
498 –          ri2 = ri * ri
499 –          ri3 = ri2 * ri
500 –          sc2 = scale * scale
501 –            
502 –          pref = pre12 * q_j * mu_i
503 –          vterm = pref * ct_i * ri2 * scale
681            vpair = vpair + vterm
682 <          epot = epot + sw * vterm
682 >          epot = epot + sw*vterm
683  
684 <          dudx = dudx + pref * sw * ri3 * ( ul_i(1) - 3.0d0 * ct_i * xhat*sc2)
685 <          dudy = dudy + pref * sw * ri3 * ( ul_i(2) - 3.0d0 * ct_i * yhat*sc2)
686 <          dudz = dudz + pref * sw * ri3 * ( ul_i(3) - 3.0d0 * ct_i * zhat*sc2)
684 >          dudx = dudx + dudr * xhat
685 >          dudy = dudy + dudr * yhat
686 >          dudz = dudz + dudr * zhat
687  
511 –          duduix = duduix + pref * sw * ri2 * xhat * scale
512 –          duduiy = duduiy + pref * sw * ri2 * yhat * scale
513 –          duduiz = duduiz + pref * sw * ri2 * zhat * scale
688         endif
689  
690         if (j_is_Dipole) then
691  
692 <          if (i_is_SplitDipole) then
693 <             if (j_is_SplitDipole) then
694 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i + 0.25_dp * d_j * d_j)
695 <             else
696 <                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
697 <             endif
698 <             ri = 1.0_dp / BigR
699 <             scale = rij * ri                
692 >          pref = pre12 * q_i * mu_j
693 >
694 >          if (summationMethod .eq. REACTION_FIELD) then
695 >             ri2 = riji * riji
696 >             ri3 = ri2 * riji
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 - 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
718                  BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
719                  ri = 1.0_dp / BigR
720 <                scale = rij * ri                            
721 <             else                
720 >                scale = rij * ri
721 >             else
722                  ri = riji
723                  scale = 1.0_dp
724               endif
725 <          endif
725 >            
726 >             ri2 = ri * ri
727 >             ri3 = ri2 * ri
728 >             sc2 = scale * scale
729  
730 <          ct_ij = ul_i(1)*ul_j(1) + ul_i(2)*ul_j(2) + ul_i(3)*ul_j(3)
730 >             vterm = - pref * ct_j * ri2 * scale
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 - 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) - 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 <          ri2 = ri * ri
747 <          ri3 = ri2 * ri
746 >          endif
747 >       endif
748 >
749 >       if (j_is_Quadrupole) then
750 >          ri2 = riji * riji
751 >          ri3 = ri2 * riji
752            ri4 = ri2 * ri2
753 <          sc2 = scale * scale
753 >          cx2 = cx_j * cx_j
754 >          cy2 = cy_j * cy_j
755 >          cz2 = cz_j * cz_j
756  
757 <          pref = pre22 * mu_i * mu_j
758 <          vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
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
762 >          epot = epot + sw*vterm
763            
764 <          a1 = 5.0d0 * ct_i * ct_j * sc2 - ct_ij
765 <
766 <          dudx=dudx+pref*sw*3.0d0*ri4*scale*(a1*xhat-ct_i*ul_j(1)-ct_j*ul_i(1))
767 <          dudy=dudy+pref*sw*3.0d0*ri4*scale*(a1*yhat-ct_i*ul_j(2)-ct_j*ul_i(2))
768 <          dudz=dudz+pref*sw*3.0d0*ri4*scale*(a1*zhat-ct_i*ul_j(3)-ct_j*ul_i(3))
769 <
770 <          duduix = duduix + pref*sw*ri3*(ul_j(1) - 3.0d0*ct_j*xhat*sc2)
771 <          duduiy = duduiy + pref*sw*ri3*(ul_j(2) - 3.0d0*ct_j*yhat*sc2)
772 <          duduiz = duduiz + pref*sw*ri3*(ul_j(3) - 3.0d0*ct_j*zhat*sc2)
773 <
774 <          dudujx = dudujx + pref*sw*ri3*(ul_i(1) - 3.0d0*ct_i*xhat*sc2)
775 <          dudujy = dudujy + pref*sw*ri3*(ul_i(2) - 3.0d0*ct_i*yhat*sc2)
776 <          dudujz = dudujz + pref*sw*ri3*(ul_i(3) - 3.0d0*ct_i*zhat*sc2)
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
563 –
790      endif
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 +          elseif (summationMethod .eq. SHIFTED_FORCE) then
816 +             ri2 = riji * riji
817 +             ri3 = ri2 * riji
818 +
819 +             pot_term = ri2 - rcuti2 + 2.0d0*rcuti3*( rij - defaultCutoff )
820 +             vterm = pref * ct_i * pot_term
821 +             vpair = vpair + vterm
822 +             epot = epot + sw*vterm
823 +            
824 +             dudx = dudx + sw*pref * ( (ri3-rcuti3)*(uz_i(1)-3.0d0*ct_i*xhat) )
825 +             dudy = dudy + sw*pref * ( (ri3-rcuti3)*(uz_i(2)-3.0d0*ct_i*yhat) )
826 +             dudz = dudz + sw*pref * ( (ri3-rcuti3)*(uz_i(3)-3.0d0*ct_i*zhat) )
827 +            
828 +             duduz_i(1) = duduz_i(1) + sw*pref * xhat * pot_term
829 +             duduz_i(2) = duduz_i(2) + sw*pref * yhat * pot_term
830 +             duduz_i(3) = duduz_i(3) + sw*pref * zhat * pot_term
831 +
832 +          elseif (summationMethod .eq. REACTION_FIELD) then
833 +             ri2 = 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 +             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
853 +                BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
854 +                ri = 1.0_dp / BigR
855 +                scale = rij * ri
856 +             else
857 +                ri = riji
858 +                scale = 1.0_dp
859 +             endif
860 +            
861 +             ri2 = ri * ri
862 +             ri3 = ri2 * ri
863 +             sc2 = scale * scale
864 +
865 +             vterm = pref * ct_i * ri2 * scale
866 +             vpair = vpair + vterm
867 +             epot = epot + sw*vterm
868 +            
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) + 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 +      
879 +       if (j_is_Dipole) then
880 +          ct_ij = uz_i(1)*uz_j(1) + uz_i(2)*uz_j(2) + uz_i(3)*uz_j(3)
881 +          
882 +          ri2 = riji * riji
883 +          ri3 = ri2 * riji
884 +          ri4 = ri2 * ri2
885 +          
886 +          pref = pre22 * mu_i * mu_j
887 +
888 +          if (summationMethod .eq. 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 + 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) + 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
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)
920 +                else
921 +                   BigR = sqrt(r2 + 0.25_dp * d_i * d_i)
922 +                endif
923 +                ri = 1.0_dp / BigR
924 +                scale = rij * ri                
925 +             else
926 +                if (j_is_SplitDipole) then
927 +                   BigR = sqrt(r2 + 0.25_dp * d_j * d_j)
928 +                   ri = 1.0_dp / BigR
929 +                   scale = rij * ri                            
930 +                else                
931 +                   ri = riji
932 +                   scale = 1.0_dp
933 +                endif
934 +             endif
935 +            
936 +             sc2 = scale * scale
937 +
938 +             vterm = pref * ri3 * (ct_ij - 3.0d0 * ct_i * ct_j * sc2)
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 + 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) + 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) + 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
970 +          ri2 = riji * riji
971 +          ri3 = ri2 * riji
972 +          ri4 = ri2 * ri2
973 +          cx2 = cx_i * cx_i
974 +          cy2 = cy_i * cy_i
975 +          cz2 = cz_i * cz_i
976 +
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 +
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
1020      endif
1021 <        
1021 >
1022   #ifdef IS_MPI
1023      f_Row(1,atom1) = f_Row(1,atom1) + dudx
1024      f_Row(2,atom1) = f_Row(2,atom1) + dudy
1025      f_Row(3,atom1) = f_Row(3,atom1) + dudz
1026 <    
1026 >
1027      f_Col(1,atom2) = f_Col(1,atom2) - dudx
1028      f_Col(2,atom2) = f_Col(2,atom2) - dudy
1029      f_Col(3,atom2) = f_Col(3,atom2) - dudz
1030 <    
1030 >
1031      if (i_is_Dipole .or. i_is_Quadrupole) then
1032 <       t_Row(1,atom1) = t_Row(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1033 <       t_Row(2,atom1) = t_Row(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1034 <       t_Row(3,atom1) = t_Row(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1032 >       t_Row(1,atom1)=t_Row(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1033 >       t_Row(2,atom1)=t_Row(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1034 >       t_Row(3,atom1)=t_Row(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1035      endif
1036 +    if (i_is_Quadrupole) then
1037 +       t_Row(1,atom1)=t_Row(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1038 +       t_Row(2,atom1)=t_Row(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1039 +       t_Row(3,atom1)=t_Row(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1040  
1041 +       t_Row(1,atom1)=t_Row(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1042 +       t_Row(2,atom1)=t_Row(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1043 +       t_Row(3,atom1)=t_Row(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1044 +    endif
1045 +
1046      if (j_is_Dipole .or. j_is_Quadrupole) then
1047 <       t_Col(1,atom2) = t_Col(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1048 <       t_Col(2,atom2) = t_Col(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1049 <       t_Col(3,atom2) = t_Col(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1047 >       t_Col(1,atom2)=t_Col(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1048 >       t_Col(2,atom2)=t_Col(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1049 >       t_Col(3,atom2)=t_Col(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1050      endif
1051 +    if (j_is_Quadrupole) then
1052 +       t_Col(1,atom2)=t_Col(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1053 +       t_Col(2,atom2)=t_Col(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1054 +       t_Col(3,atom2)=t_Col(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1055  
1056 +       t_Col(1,atom2)=t_Col(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1057 +       t_Col(2,atom2)=t_Col(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1058 +       t_Col(3,atom2)=t_Col(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1059 +    endif
1060 +
1061   #else
1062      f(1,atom1) = f(1,atom1) + dudx
1063      f(2,atom1) = f(2,atom1) + dudy
1064      f(3,atom1) = f(3,atom1) + dudz
1065 <    
1065 >
1066      f(1,atom2) = f(1,atom2) - dudx
1067      f(2,atom2) = f(2,atom2) - dudy
1068      f(3,atom2) = f(3,atom2) - dudz
1069 <    
1069 >
1070      if (i_is_Dipole .or. i_is_Quadrupole) then
1071 <       t(1,atom1) = t(1,atom1) - ul_i(2)*duduiz + ul_i(3)*duduiy
1072 <       t(2,atom1) = t(2,atom1) - ul_i(3)*duduix + ul_i(1)*duduiz
1073 <       t(3,atom1) = t(3,atom1) - ul_i(1)*duduiy + ul_i(2)*duduix
1071 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1072 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1073 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1074      endif
1075 <      
1075 >    if (i_is_Quadrupole) then
1076 >       t(1,atom1)=t(1,atom1) - ux_i(2)*dudux_i(3) + ux_i(3)*dudux_i(2)
1077 >       t(2,atom1)=t(2,atom1) - ux_i(3)*dudux_i(1) + ux_i(1)*dudux_i(3)
1078 >       t(3,atom1)=t(3,atom1) - ux_i(1)*dudux_i(2) + ux_i(2)*dudux_i(1)
1079 >
1080 >       t(1,atom1)=t(1,atom1) - uy_i(2)*duduy_i(3) + uy_i(3)*duduy_i(2)
1081 >       t(2,atom1)=t(2,atom1) - uy_i(3)*duduy_i(1) + uy_i(1)*duduy_i(3)
1082 >       t(3,atom1)=t(3,atom1) - uy_i(1)*duduy_i(2) + uy_i(2)*duduy_i(1)
1083 >    endif
1084 >
1085      if (j_is_Dipole .or. j_is_Quadrupole) then
1086 <       t(1,atom2) = t(1,atom2) - ul_j(2)*dudujz + ul_j(3)*dudujy
1087 <       t(2,atom2) = t(2,atom2) - ul_j(3)*dudujx + ul_j(1)*dudujz
1088 <       t(3,atom2) = t(3,atom2) - ul_j(1)*dudujy + ul_j(2)*dudujx
1086 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1087 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1088 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1089      endif
1090 +    if (j_is_Quadrupole) then
1091 +       t(1,atom2)=t(1,atom2) - ux_j(2)*dudux_j(3) + ux_j(3)*dudux_j(2)
1092 +       t(2,atom2)=t(2,atom2) - ux_j(3)*dudux_j(1) + ux_j(1)*dudux_j(3)
1093 +       t(3,atom2)=t(3,atom2) - ux_j(1)*dudux_j(2) + ux_j(2)*dudux_j(1)
1094 +
1095 +       t(1,atom2)=t(1,atom2) - uy_j(2)*duduy_j(3) + uy_j(3)*duduy_j(2)
1096 +       t(2,atom2)=t(2,atom2) - uy_j(3)*duduy_j(1) + uy_j(1)*duduy_j(3)
1097 +       t(3,atom2)=t(3,atom2) - uy_j(1)*duduy_j(2) + uy_j(2)*duduy_j(1)
1098 +    endif
1099 +
1100   #endif
1101 <    
1101 >
1102   #ifdef IS_MPI
1103      id1 = AtomRowToGlobal(atom1)
1104      id2 = AtomColToGlobal(atom2)
# Line 624 | Line 1108 | contains
1108   #endif
1109  
1110      if (molMembershipList(id1) .ne. molMembershipList(id2)) then
1111 <      
1111 >
1112         fpair(1) = fpair(1) + dudx
1113         fpair(2) = fpair(2) + dudy
1114         fpair(3) = fpair(3) + dudz
# Line 633 | Line 1117 | contains
1117  
1118      return
1119    end subroutine doElectrostaticPair
1120 <  
1120 >
1121 >  subroutine destroyElectrostaticTypes()
1122 >
1123 >    if(allocated(ElectrostaticMap)) deallocate(ElectrostaticMap)
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) .or. &
1170 >         (summationMethod .eq. SHIFTED_POTENTIAL) ) then
1171 >       if (ElectrostaticMap(atid1)%is_Charge) then
1172 >          c1 = getCharge(atid1)
1173 >          
1174 >          if (screeningMethod .eq. DAMPED) then
1175 >             mypot = mypot - (f0c * rcuti * 0.5_dp + &
1176 >                  dampingAlpha*invRootPi) * c1 * c1    
1177 >            
1178 >          else            
1179 >             mypot = mypot - (rcuti * 0.5_dp * c1 * c1)
1180 >            
1181 >          endif
1182 >       endif
1183 >    endif
1184 >    
1185 >    return
1186 >  end subroutine self_self
1187 >
1188 >  subroutine rf_self_excludes(atom1, atom2, sw, eFrame, d, rij, vpair, myPot, &
1189 >       f, t, do_pot)
1190 >    logical, intent(in) :: do_pot
1191 >    integer, intent(in) :: atom1
1192 >    integer, intent(in) :: atom2
1193 >    logical :: i_is_Charge, j_is_Charge
1194 >    logical :: i_is_Dipole, j_is_Dipole
1195 >    integer :: atid1
1196 >    integer :: atid2
1197 >    real(kind=dp), intent(in) :: rij
1198 >    real(kind=dp), intent(in) :: sw
1199 >    real(kind=dp), intent(in), dimension(3) :: d
1200 >    real(kind=dp), intent(inout) :: vpair
1201 >    real(kind=dp), dimension(9,nLocal) :: eFrame
1202 >    real(kind=dp), dimension(3,nLocal) :: f
1203 >    real(kind=dp), dimension(3,nLocal) :: t
1204 >    real (kind = dp), dimension(3) :: duduz_i
1205 >    real (kind = dp), dimension(3) :: duduz_j
1206 >    real (kind = dp), dimension(3) :: uz_i
1207 >    real (kind = dp), dimension(3) :: uz_j
1208 >    real(kind=dp) :: q_i, q_j, mu_i, mu_j
1209 >    real(kind=dp) :: xhat, yhat, zhat
1210 >    real(kind=dp) :: ct_i, ct_j
1211 >    real(kind=dp) :: ri2, ri3, riji, vterm
1212 >    real(kind=dp) :: pref, preVal, rfVal, myPot
1213 >    real(kind=dp) :: dudx, dudy, dudz, dudr
1214 >
1215 >    if (.not.summationMethodChecked) then
1216 >       call checkSummationMethod()
1217 >    endif
1218 >
1219 >    dudx = 0.0d0
1220 >    dudy = 0.0d0
1221 >    dudz = 0.0d0
1222 >
1223 >    riji = 1.0d0/rij
1224 >
1225 >    xhat = d(1) * riji
1226 >    yhat = d(2) * riji
1227 >    zhat = d(3) * riji
1228 >
1229 >    ! this is a local only array, so we use the local atom type id's:
1230 >    atid1 = atid(atom1)
1231 >    atid2 = atid(atom2)
1232 >    i_is_Charge = ElectrostaticMap(atid1)%is_Charge
1233 >    j_is_Charge = ElectrostaticMap(atid2)%is_Charge
1234 >    i_is_Dipole = ElectrostaticMap(atid1)%is_Dipole
1235 >    j_is_Dipole = ElectrostaticMap(atid2)%is_Dipole
1236 >
1237 >    if (i_is_Charge.and.j_is_Charge) then
1238 >       q_i = ElectrostaticMap(atid1)%charge
1239 >       q_j = ElectrostaticMap(atid2)%charge
1240 >      
1241 >       preVal = pre11 * q_i * q_j
1242 >       rfVal = preRF*rij*rij
1243 >       vterm = preVal * rfVal
1244 >      
1245 >       myPot = myPot + sw*vterm
1246 >      
1247 >       dudr  = sw*preVal * 2.0d0*rfVal*riji
1248 >      
1249 >       dudx = dudx + dudr * xhat
1250 >       dudy = dudy + dudr * yhat
1251 >       dudz = dudz + dudr * zhat
1252 >      
1253 >    elseif (i_is_Charge.and.j_is_Dipole) then
1254 >       q_i = ElectrostaticMap(atid1)%charge
1255 >       mu_j = ElectrostaticMap(atid2)%dipole_moment
1256 >       uz_j(1) = eFrame(3,atom2)
1257 >       uz_j(2) = eFrame(6,atom2)
1258 >       uz_j(3) = eFrame(9,atom2)
1259 >       ct_j = uz_j(1)*xhat + uz_j(2)*yhat + uz_j(3)*zhat
1260 >      
1261 >       ri2 = riji * riji
1262 >       ri3 = ri2 * riji
1263 >      
1264 >       pref = pre12 * q_i * mu_j
1265 >       vterm = - pref * ct_j * ( ri2 - preRF2*rij )
1266 >       myPot = myPot + sw*vterm
1267 >      
1268 >       dudx = dudx - sw*pref*( ri3*(uz_j(1)-3.0d0*ct_j*xhat) &
1269 >            - preRF2*uz_j(1) )
1270 >       dudy = dudy - sw*pref*( ri3*(uz_j(2)-3.0d0*ct_j*yhat) &
1271 >            - preRF2*uz_j(2) )
1272 >       dudz = dudz - sw*pref*( ri3*(uz_j(3)-3.0d0*ct_j*zhat) &
1273 >            - preRF2*uz_j(3) )
1274 >      
1275 >       duduz_j(1) = duduz_j(1) - sw * pref * xhat * ( ri2 - preRF2*rij )
1276 >       duduz_j(2) = duduz_j(2) - sw * pref * yhat * ( ri2 - preRF2*rij )
1277 >       duduz_j(3) = duduz_j(3) - sw * pref * zhat * ( ri2 - preRF2*rij )
1278 >      
1279 >    elseif (i_is_Dipole.and.j_is_Charge) then
1280 >       mu_i = ElectrostaticMap(atid1)%dipole_moment
1281 >       q_j = ElectrostaticMap(atid2)%charge
1282 >       uz_i(1) = eFrame(3,atom1)
1283 >       uz_i(2) = eFrame(6,atom1)
1284 >       uz_i(3) = eFrame(9,atom1)
1285 >       ct_i = uz_i(1)*xhat + uz_i(2)*yhat + uz_i(3)*zhat
1286 >      
1287 >       ri2 = riji * riji
1288 >       ri3 = ri2 * riji
1289 >      
1290 >       pref = pre12 * q_j * mu_i
1291 >       vterm = pref * ct_i * ( ri2 - preRF2*rij )
1292 >       myPot = myPot + sw*vterm
1293 >      
1294 >       dudx = dudx + sw*pref*( ri3*(uz_i(1)-3.0d0*ct_i*xhat) &
1295 >            - preRF2*uz_i(1) )
1296 >       dudy = dudy + sw*pref*( ri3*(uz_i(2)-3.0d0*ct_i*yhat) &
1297 >            - preRF2*uz_i(2) )
1298 >       dudz = dudz + sw*pref*( ri3*(uz_i(3)-3.0d0*ct_i*zhat) &
1299 >            - preRF2*uz_i(3) )
1300 >      
1301 >       duduz_i(1) = duduz_i(1) + sw * pref * xhat * ( ri2 - preRF2*rij )
1302 >       duduz_i(2) = duduz_i(2) + sw * pref * yhat * ( ri2 - preRF2*rij )
1303 >       duduz_i(3) = duduz_i(3) + sw * pref * zhat * ( ri2 - preRF2*rij )
1304 >      
1305 >    endif
1306 >      
1307 >
1308 >    ! accumulate the forces and torques resulting from the self term
1309 >    f(1,atom1) = f(1,atom1) + dudx
1310 >    f(2,atom1) = f(2,atom1) + dudy
1311 >    f(3,atom1) = f(3,atom1) + dudz
1312 >    
1313 >    f(1,atom2) = f(1,atom2) - dudx
1314 >    f(2,atom2) = f(2,atom2) - dudy
1315 >    f(3,atom2) = f(3,atom2) - dudz
1316 >    
1317 >    if (i_is_Dipole) then
1318 >       t(1,atom1)=t(1,atom1) - uz_i(2)*duduz_i(3) + uz_i(3)*duduz_i(2)
1319 >       t(2,atom1)=t(2,atom1) - uz_i(3)*duduz_i(1) + uz_i(1)*duduz_i(3)
1320 >       t(3,atom1)=t(3,atom1) - uz_i(1)*duduz_i(2) + uz_i(2)*duduz_i(1)
1321 >    elseif (j_is_Dipole) then
1322 >       t(1,atom2)=t(1,atom2) - uz_j(2)*duduz_j(3) + uz_j(3)*duduz_j(2)
1323 >       t(2,atom2)=t(2,atom2) - uz_j(3)*duduz_j(1) + uz_j(1)*duduz_j(3)
1324 >       t(3,atom2)=t(3,atom2) - uz_j(1)*duduz_j(2) + uz_j(2)*duduz_j(1)
1325 >    endif
1326 >
1327 >    return
1328 >  end subroutine rf_self_excludes
1329 >
1330   end module electrostatic_module

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