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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90 (file contents):
Revision 2189 by chuckv, Wed Apr 13 20:36:45 2005 UTC vs.
Revision 2756 by gezelter, Wed May 17 15:37:15 2006 UTC

# Line 50 | Line 50
50   !! @author Matthew Meineke
51   !! @author Christopher Fennell
52   !! @author J. Daniel Gezelter
53 < !! @version $Id: sticky.F90,v 1.6 2005-04-13 20:36:45 chuckv Exp $, $Date: 2005-04-13 20:36:45 $, $Name: not supported by cvs2svn $, $Revision: 1.6 $
53 > !! @version $Id: sticky.F90,v 1.20 2006-05-17 15:37:15 gezelter Exp $, $Date: 2006-05-17 15:37:15 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $
54  
55   module sticky
56  
# Line 60 | Line 60 | module sticky
60    use vector_class
61    use simulation
62    use status
63 +  use interpolation
64   #ifdef IS_MPI
65    use mpiSimulation
66   #endif
67    implicit none
68  
69    PRIVATE
70 + #define __FORTRAN90
71 + #include "UseTheForce/DarkSide/fInteractionMap.h"
72  
73    public :: newStickyType
74    public :: do_sticky_pair
75    public :: destroyStickyTypes
76 +  public :: do_sticky_power_pair
77 +  public :: getStickyCut
78 +  public :: getStickyPowerCut
79  
74 –
80    type :: StickyList
81       integer :: c_ident
82       real( kind = dp ) :: w0 = 0.0_dp
# Line 82 | Line 87 | module sticky
87       real( kind = dp ) :: rlp = 0.0_dp
88       real( kind = dp ) :: rup = 0.0_dp
89       real( kind = dp ) :: rbig = 0.0_dp
90 +     type(cubicSpline) :: stickySpline
91 +     type(cubicSpline) :: stickySplineP
92    end type StickyList
93 <  
93 >
94    type(StickyList), dimension(:),allocatable :: StickyMap
95 +  logical, save :: hasStickyMap = .false.
96  
97   contains
98  
# Line 95 | Line 103 | contains
103      real( kind = dp ), intent(in) :: w0, v0, v0p
104      real( kind = dp ), intent(in) :: rl, ru
105      real( kind = dp ), intent(in) :: rlp, rup
106 +    real( kind = dp ), dimension(2) :: rCubVals, sCubVals, rpCubVals, spCubVals
107      integer :: nATypes, myATID
108  
109 <    
109 >
110      isError = 0
111      myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
112 <    
112 >
113      !! Be simple-minded and assume that we need a StickyMap that
114      !! is the same size as the total number of atom types
115  
# Line 129 | Line 138 | contains
138      StickyMap(myATID)%c_ident = c_ident
139  
140      ! we could pass all 5 parameters if we felt like it...
141 <    
141 >
142      StickyMap(myATID)%w0 = w0
143      StickyMap(myATID)%v0 = v0
144      StickyMap(myATID)%v0p = v0p
# Line 143 | Line 152 | contains
152      else
153         StickyMap(myATID)%rbig = StickyMap(myATID)%rup
154      endif
155 <  
155 >
156 >    ! build the 2 cubic splines for the sticky switching functions
157 >
158 >    rCubVals(1) = rl
159 >    rCubVals(2) = ru
160 >    sCubVals(1) = 1.0_dp
161 >    sCubVals(2) = 0.0_dp      
162 >    call newSpline(StickyMap(myATID)%stickySpline, rCubVals, sCubVals, .true.)
163 >    rpCubVals(1) = rlp
164 >    rpCubVals(2) = rup
165 >    spCubVals(1) = 1.0_dp
166 >    spCubVals(2) = 0.0_dp      
167 >    call newSpline(StickyMap(myATID)%stickySplineP,rpCubVals,spCubVals,.true.)
168 >
169 >    hasStickyMap = .true.
170 >
171      return
172    end subroutine newStickyType
173 +
174 +  function getStickyCut(atomID) result(cutValue)
175 +    integer, intent(in) :: atomID
176 +    real(kind=dp) :: cutValue
177  
178 +    cutValue = StickyMap(atomID)%rbig
179 +  end function getStickyCut
180 +
181 +  function getStickyPowerCut(atomID) result(cutValue)
182 +    integer, intent(in) :: atomID
183 +    real(kind=dp) :: cutValue
184 +
185 +    cutValue = StickyMap(atomID)%rbig
186 +  end function getStickyPowerCut
187 +
188    subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
189         pot, A, f, t, do_pot)
190 <    
190 >
191      !! This routine does only the sticky portion of the SSD potential
192      !! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)].
193      !! The Lennard-Jones and dipolar interaction must be handled separately.
194 <    
194 >
195      !! We assume that the rotation matrices have already been calculated
196      !! and placed in the A array.
197  
# Line 187 | Line 225 | contains
225      real (kind=dp) :: radcomxj, radcomyj, radcomzj
226      integer :: id1, id2
227      integer :: me1, me2
228 <   real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
228 >    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig, dx
229  
192 – if (.not.allocated(StickyMap)) then
193 –       call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!")
194 –       return
195 –    end if
196 –    
230   #ifdef IS_MPI
231      me1 = atid_Row(atom1)
232      me2 = atid_Col(atom2)
# Line 271 | Line 304 | if (.not.allocated(StickyMap)) then
304         yj2 = yj*yj
305         zj2 = zj*zj
306  
274 –       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
307  
308 <       wi = 2.0d0*(xi2-yi2)*zi / r3
309 <       wj = 2.0d0*(xj2-yj2)*zj / r3
308 >       ! calculate the switching info. from the splines
309 >       if (me1.eq.me2) then
310 >          s = 0.0_dp
311 >          dsdr = 0.0_dp
312 >          sp = 0.0_dp
313 >          dspdr = 0.0_dp
314 >          
315 >          if (rij.lt.ru) then
316 >             if (rij.lt.rl) then
317 >                s = 1.0_dp
318 >                dsdr = 0.0_dp
319 >             else        
320 >                ! we are in the switching region
321 >                dx = rij - rl
322 >                s = StickyMap(me1)%stickySpline%y(1) + &
323 >                     dx*(dx*(StickyMap(me1)%stickySpline%c(1) + &
324 >                     dx*StickyMap(me1)%stickySpline%d(1)))
325 >                dsdr = dx*(2.0_dp * StickyMap(me1)%stickySpline%c(1) + &
326 >                     3.0_dp * dx * StickyMap(me1)%stickySpline%d(1))
327 >             endif
328 >          endif
329 >          if (rij.lt.rup) then
330 >             if (rij.lt.rlp) then
331 >                sp = 1.0_dp
332 >                dspdr = 0.0_dp
333 >             else
334 >                ! we are in the switching region
335 >                dx = rij - rlp
336 >                sp = StickyMap(me1)%stickySplineP%y(1) + &
337 >                     dx*(dx*(StickyMap(me1)%stickySplineP%c(1) + &
338 >                     dx*StickyMap(me1)%stickySplineP%d(1)))
339 >                dspdr = dx*(2.0_dp * StickyMap(me1)%stickySplineP%c(1) + &
340 >                     3.0_dp * dx * StickyMap(me1)%stickySplineP%d(1))
341 >             endif
342 >          endif
343 >       else
344 >          ! calculate the switching function explicitly rather than from
345 >          ! the splines with mixed sticky maps
346 >          call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
347 >       endif
348 >
349 >       wi = 2.0_dp*(xi2-yi2)*zi / r3
350 >       wj = 2.0_dp*(xj2-yj2)*zj / r3
351         w = wi+wj
352  
353 <       zif = zi/rij - 0.6d0
354 <       zis = zi/rij + 0.8d0
353 >       zif = zi/rij - 0.6_dp
354 >       zis = zi/rij + 0.8_dp
355  
356 <       zjf = zj/rij - 0.6d0
357 <       zjs = zj/rij + 0.8d0
356 >       zjf = zj/rij - 0.6_dp
357 >       zjs = zj/rij + 0.8_dp
358  
359         wip = zif*zif*zis*zis - w0
360         wjp = zjf*zjf*zjs*zjs - w0
361         wp = wip + wjp
362  
363 <       vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp)
363 >       vpair = vpair + 0.5_dp*(v0*s*w + v0p*sp*wp)
364         if (do_pot) then
365   #ifdef IS_MPI
366 <          pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
367 <          pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
366 >          pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25_dp*(v0*s*w + v0p*sp*wp)*sw
367 >          pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25_dp*(v0*s*w + v0p*sp*wp)*sw
368   #else
369 <          pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw
369 >          pot = pot + 0.5_dp*(v0*s*w + v0p*sp*wp)*sw
370   #endif  
371         endif
372  
373 <       dwidx =   4.0d0*xi*zi/r3  - 6.0d0*xi*zi*(xi2-yi2)/r5
374 <       dwidy = - 4.0d0*yi*zi/r3  - 6.0d0*yi*zi*(xi2-yi2)/r5
375 <       dwidz =   2.0d0*(xi2-yi2)/r3  - 6.0d0*zi2*(xi2-yi2)/r5
373 >       dwidx =   4.0_dp*xi*zi/r3  - 6.0_dp*xi*zi*(xi2-yi2)/r5
374 >       dwidy = - 4.0_dp*yi*zi/r3  - 6.0_dp*yi*zi*(xi2-yi2)/r5
375 >       dwidz =   2.0_dp*(xi2-yi2)/r3  - 6.0_dp*zi2*(xi2-yi2)/r5
376  
377 <       dwjdx =   4.0d0*xj*zj/r3  - 6.0d0*xj*zj*(xj2-yj2)/r5
378 <       dwjdy = - 4.0d0*yj*zj/r3  - 6.0d0*yj*zj*(xj2-yj2)/r5
379 <       dwjdz =   2.0d0*(xj2-yj2)/r3  - 6.0d0*zj2*(xj2-yj2)/r5
377 >       dwjdx =   4.0_dp*xj*zj/r3  - 6.0_dp*xj*zj*(xj2-yj2)/r5
378 >       dwjdy = - 4.0_dp*yj*zj/r3  - 6.0_dp*yj*zj*(xj2-yj2)/r5
379 >       dwjdz =   2.0_dp*(xj2-yj2)/r3  - 6.0_dp*zj2*(xj2-yj2)/r5
380  
381         uglyi = zif*zif*zis + zif*zis*zis
382         uglyj = zjf*zjf*zjs + zjf*zjs*zjs
383  
384 <       dwipdx = -2.0d0*xi*zi*uglyi/r3
385 <       dwipdy = -2.0d0*yi*zi*uglyi/r3
386 <       dwipdz = 2.0d0*(1.0d0/rij - zi2/r3)*uglyi
384 >       dwipdx = -2.0_dp*xi*zi*uglyi/r3
385 >       dwipdy = -2.0_dp*yi*zi*uglyi/r3
386 >       dwipdz = 2.0_dp*(1.0_dp/rij - zi2/r3)*uglyi
387  
388 <       dwjpdx = -2.0d0*xj*zj*uglyj/r3
389 <       dwjpdy = -2.0d0*yj*zj*uglyj/r3
390 <       dwjpdz = 2.0d0*(1.0d0/rij - zj2/r3)*uglyj
318 <
319 <       dwidux = 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))/r3
320 <       dwiduy = 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))/r3
321 <       dwiduz = - 8.0d0*xi*yi*zi/r3
388 >       dwjpdx = -2.0_dp*xj*zj*uglyj/r3
389 >       dwjpdy = -2.0_dp*yj*zj*uglyj/r3
390 >       dwjpdz = 2.0_dp*(1.0_dp/rij - zj2/r3)*uglyj
391  
392 <       dwjdux = 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))/r3
393 <       dwjduy = 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))/r3
394 <       dwjduz = - 8.0d0*xj*yj*zj/r3
392 >       dwidux = 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))/r3
393 >       dwiduy = 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))/r3
394 >       dwiduz = - 8.0_dp*xi*yi*zi/r3
395  
396 <       dwipdux =  2.0d0*yi*uglyi/rij
397 <       dwipduy = -2.0d0*xi*uglyi/rij
398 <       dwipduz =  0.0d0
396 >       dwjdux = 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))/r3
397 >       dwjduy = 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))/r3
398 >       dwjduz = - 8.0_dp*xj*yj*zj/r3
399  
400 <       dwjpdux =  2.0d0*yj*uglyj/rij
401 <       dwjpduy = -2.0d0*xj*uglyj/rij
402 <       dwjpduz =  0.0d0
400 >       dwipdux =  2.0_dp*yi*uglyi/rij
401 >       dwipduy = -2.0_dp*xi*uglyi/rij
402 >       dwipduz =  0.0_dp
403  
404 +       dwjpdux =  2.0_dp*yj*uglyj/rij
405 +       dwjpduy = -2.0_dp*xj*uglyj/rij
406 +       dwjpduz =  0.0_dp
407 +
408         ! do the torques first since they are easy:
409         ! remember that these are still in the body fixed axes
410  
411 <       txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw
412 <       tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
413 <       tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
411 >       txi = 0.5_dp*(v0*s*dwidux + v0p*sp*dwipdux)*sw
412 >       tyi = 0.5_dp*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
413 >       tzi = 0.5_dp*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
414  
415 <       txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
416 <       tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
417 <       tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
415 >       txj = 0.5_dp*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
416 >       tyj = 0.5_dp*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
417 >       tzj = 0.5_dp*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
418  
419         ! go back to lab frame using transpose of rotation matrix:
420  
# Line 432 | Line 505 | if (.not.allocated(StickyMap)) then
505  
506         ! now assemble these with the radial-only terms:
507  
508 <       fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
509 <       fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
510 <       fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
508 >       fxradial = 0.5_dp*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
509 >       fyradial = 0.5_dp*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
510 >       fzradial = 0.5_dp*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
511  
512   #ifdef IS_MPI
513         f_Row(1,atom1) = f_Row(1,atom1) + fxradial
# Line 461 | Line 534 | if (.not.allocated(StickyMap)) then
534         id1 = atom1
535         id2 = atom2
536   #endif
537 <      
537 >
538         if (molMembershipList(id1) .ne. molMembershipList(id2)) then
539 <          
539 >
540            fpair(1) = fpair(1) + fxradial
541            fpair(2) = fpair(2) + fyradial
542            fpair(3) = fpair(3) + fzradial
543 <          
543 >
544         endif
545      endif
546    end subroutine do_sticky_pair
547  
548    !! calculates the switching functions and their derivatives for a given
549    subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
550 <    
550 >
551      real (kind=dp), intent(in) :: r, rl, ru, rlp, rup
552      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
553 <    
553 >
554      ! distances must be in angstroms
555 +    s = 0.0_dp
556 +    dsdr = 0.0_dp
557 +    sp = 0.0_dp
558 +    dspdr = 0.0_dp
559      
560 <    if (r.lt.rl) then
561 <       s = 1.0d0
562 <       dsdr = 0.0d0
563 <    elseif (r.gt.ru) then
564 <       s = 0.0d0
565 <       dsdr = 0.0d0
566 <    else
567 <       s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / &
568 <            ((ru - rl)**3)
492 <       dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3)
560 >    if (r.lt.ru) then
561 >       if (r.lt.rl) then
562 >          s = 1.0_dp
563 >          dsdr = 0.0_dp
564 >       else
565 >          s = ((ru + 2.0_dp*r - 3.0_dp*rl) * (ru-r)**2) / &
566 >               ((ru - rl)**3)
567 >          dsdr = 6.0_dp*(r-ru)*(r-rl)/((ru - rl)**3)
568 >       endif
569      endif
570  
571 <    if (r.lt.rlp) then
572 <       sp = 1.0d0      
573 <       dspdr = 0.0d0
574 <    elseif (r.gt.rup) then
575 <       sp = 0.0d0
576 <       dspdr = 0.0d0
577 <    else
578 <       sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / &
579 <            ((rup - rlp)**3)
504 <       dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3)      
571 >    if (r.lt.rup) then
572 >       if (r.lt.rlp) then
573 >          sp = 1.0_dp      
574 >          dspdr = 0.0_dp
575 >       else
576 >          sp = ((rup + 2.0_dp*r - 3.0_dp*rlp) * (rup-r)**2) / &
577 >               ((rup - rlp)**3)
578 >          dspdr = 6.0_dp*(r-rup)*(r-rlp)/((rup - rlp)**3)      
579 >       endif
580      endif
581 <    
581 >
582      return
583    end subroutine calc_sw_fnc
584  
585    subroutine destroyStickyTypes()  
586      if(allocated(StickyMap)) deallocate(StickyMap)
587    end subroutine destroyStickyTypes
588 +  
589 +  subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
590 +       pot, A, f, t, do_pot)
591 +    !! We assume that the rotation matrices have already been calculated
592 +    !! and placed in the A array.
593 +    
594 +    !! i and j are pointers to the two SSD atoms
595 +    
596 +    integer, intent(in) :: atom1, atom2
597 +    real (kind=dp), intent(inout) :: rij, r2
598 +    real (kind=dp), dimension(3), intent(in) :: d
599 +    real (kind=dp), dimension(3), intent(inout) :: fpair
600 +    real (kind=dp) :: pot, vpair, sw
601 +    real (kind=dp), dimension(9,nLocal) :: A
602 +    real (kind=dp), dimension(3,nLocal) :: f
603 +    real (kind=dp), dimension(3,nLocal) :: t
604 +    logical, intent(in) :: do_pot
605 +
606 +    real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
607 +    real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat
608 +    real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr
609 +    real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale
610 +    real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz
611 +    real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz
612 +    real (kind=dp) :: drdx, drdy, drdz
613 +    real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj
614 +    real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
615 +    real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji      
616 +    real (kind=dp) :: fxradial, fyradial, fzradial
617 +    real (kind=dp) :: rijtest, rjitest
618 +    real (kind=dp) :: radcomxi, radcomyi, radcomzi
619 +    real (kind=dp) :: radcomxj, radcomyj, radcomzj
620 +    integer :: id1, id2
621 +    integer :: me1, me2
622 +    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
623 +    real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5
624 +    real (kind=dp) :: frac1, frac2
625 +          
626 +    if (.not.allocated(StickyMap)) then
627 +       call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!")
628 +       return
629 +    end if
630 +
631 + #ifdef IS_MPI
632 +    me1 = atid_Row(atom1)
633 +    me2 = atid_Col(atom2)
634 + #else
635 +    me1 = atid(atom1)
636 +    me2 = atid(atom2)
637 + #endif
638 +
639 +    if (me1.eq.me2) then
640 +       w0  = StickyMap(me1)%w0
641 +       v0  = StickyMap(me1)%v0
642 +       v0p = StickyMap(me1)%v0p
643 +       rl  = StickyMap(me1)%rl
644 +       ru  = StickyMap(me1)%ru
645 +       rlp = StickyMap(me1)%rlp
646 +       rup = StickyMap(me1)%rup
647 +       rbig = StickyMap(me1)%rbig
648 +    else
649 +       ! This is silly, but if you want 2 sticky types in your
650 +       ! simulation, we'll let you do it with the Lorentz-
651 +       ! Berthelot mixing rules.
652 +       ! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW)
653 +       rl   = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl )
654 +       ru   = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru )
655 +       rlp  = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp )
656 +       rup  = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup )
657 +       rbig = max(ru, rup)
658 +       w0  = sqrt( StickyMap(me1)%w0   * StickyMap(me2)%w0  )
659 +       v0  = sqrt( StickyMap(me1)%v0   * StickyMap(me2)%v0  )
660 +       v0p = sqrt( StickyMap(me1)%v0p  * StickyMap(me2)%v0p )
661 +    endif
662 +
663 +    if ( rij .LE. rbig ) then
664 +
665 +       rI = 1.0_dp/rij
666 +       rI2 = rI*rI
667 +       rI3 = rI2*rI
668 +       rI4 = rI2*rI2
669 +       rI5 = rI3*rI2
670 +       rI6 = rI3*rI3
671 +       rI7 = rI4*rI3
672 +              
673 +       drdx = d(1) * rI
674 +       drdy = d(2) * rI
675 +       drdz = d(3) * rI
676 +
677 + #ifdef IS_MPI
678 +       ! rotate the inter-particle separation into the two different
679 +       ! body-fixed coordinate systems:
680 +
681 +       xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3)
682 +       yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3)
683 +       zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3)
684 +
685 +       ! negative sign because this is the vector from j to i:
686 +
687 +       xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3))
688 +       yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3))
689 +       zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3))
690 + #else
691 +       ! rotate the inter-particle separation into the two different
692 +       ! body-fixed coordinate systems:
693 +
694 +       xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3)
695 +       yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3)
696 +       zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3)
697 +
698 +       ! negative sign because this is the vector from j to i:
699 +
700 +       xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3))
701 +       yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3))
702 +       zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3))
703 + #endif
704 +
705 +       xi2 = xi*xi
706 +       yi2 = yi*yi
707 +       zi2 = zi*zi
708 +       zi3 = zi2*zi
709 +       zi4 = zi2*zi2
710 +       zi5 = zi3*zi2
711 +       xihat = xi*rI
712 +       yihat = yi*rI
713 +       zihat = zi*rI
714 +      
715 +       xj2 = xj*xj
716 +       yj2 = yj*yj
717 +       zj2 = zj*zj
718 +       zj3 = zj2*zj
719 +       zj4 = zj2*zj2
720 +       zj5 = zj3*zj2
721 +       xjhat = xj*rI
722 +       yjhat = yj*rI
723 +       zjhat = zj*rI
724 +      
725 +       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
726 +          
727 +       frac1 = 0.25_dp
728 +       frac2 = 0.75_dp
729 +      
730 +       wi = 2.0_dp*(xi2-yi2)*zi*rI3
731 +       wj = 2.0_dp*(xj2-yj2)*zj*rI3
732 +      
733 +       wi2 = wi*wi
734 +       wj2 = wj*wj
735 +
736 +       w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p
737 +
738 +       vpair = vpair + 0.5_dp*(v0*s*w)
739 +      
740 +       if (do_pot) then
741 + #ifdef IS_MPI
742 +         pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25_dp*(v0*s*w)*sw
743 +         pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25_dp*(v0*s*w)*sw
744 + #else
745 +         pot = pot + 0.5_dp*(v0*s*w)*sw
746 + #endif  
747 +       endif
748 +
749 +       dwidx = ( 4.0_dp*xi*zi*rI3 - 6.0_dp*xi*zi*(xi2-yi2)*rI5 )
750 +       dwidy = ( -4.0_dp*yi*zi*rI3 - 6.0_dp*yi*zi*(xi2-yi2)*rI5 )
751 +       dwidz = ( 2.0_dp*(xi2-yi2)*rI3 - 6.0_dp*zi2*(xi2-yi2)*rI5 )
752 +      
753 +       dwidx = frac1*3.0_dp*wi2*dwidx + frac2*dwidx
754 +       dwidy = frac1*3.0_dp*wi2*dwidy + frac2*dwidy
755 +       dwidz = frac1*3.0_dp*wi2*dwidz + frac2*dwidz
756 +
757 +       dwjdx = ( 4.0_dp*xj*zj*rI3  - 6.0_dp*xj*zj*(xj2-yj2)*rI5 )
758 +       dwjdy = ( -4.0_dp*yj*zj*rI3  - 6.0_dp*yj*zj*(xj2-yj2)*rI5 )
759 +       dwjdz = ( 2.0_dp*(xj2-yj2)*rI3  - 6.0_dp*zj2*(xj2-yj2)*rI5 )
760 +
761 +       dwjdx = frac1*3.0_dp*wj2*dwjdx + frac2*dwjdx
762 +       dwjdy = frac1*3.0_dp*wj2*dwjdy + frac2*dwjdy
763 +       dwjdz = frac1*3.0_dp*wj2*dwjdz + frac2*dwjdz
764 +      
765 +       dwidux = ( 4.0_dp*(yi*zi2 + 0.5_dp*yi*(xi2-yi2))*rI3 )
766 +       dwiduy = ( 4.0_dp*(xi*zi2 - 0.5_dp*xi*(xi2-yi2))*rI3 )
767 +       dwiduz = ( -8.0_dp*xi*yi*zi*rI3 )
768 +
769 +       dwidux = frac1*3.0_dp*wi2*dwidux + frac2*dwidux
770 +       dwiduy = frac1*3.0_dp*wi2*dwiduy + frac2*dwiduy
771 +       dwiduz = frac1*3.0_dp*wi2*dwiduz + frac2*dwiduz
772 +
773 +       dwjdux = ( 4.0_dp*(yj*zj2 + 0.5_dp*yj*(xj2-yj2))*rI3 )
774 +       dwjduy = ( 4.0_dp*(xj*zj2 - 0.5_dp*xj*(xj2-yj2))*rI3 )
775 +       dwjduz = ( -8.0_dp*xj*yj*zj*rI3 )
776 +
777 +       dwjdux = frac1*3.0_dp*wj2*dwjdux + frac2*dwjdux
778 +       dwjduy = frac1*3.0_dp*wj2*dwjduy + frac2*dwjduy
779 +       dwjduz = frac1*3.0_dp*wj2*dwjduz + frac2*dwjduz
780 +
781 +       ! do the torques first since they are easy:
782 +       ! remember that these are still in the body fixed axes
783 +
784 +       txi = 0.5_dp*(v0*s*dwidux)*sw
785 +       tyi = 0.5_dp*(v0*s*dwiduy)*sw
786 +       tzi = 0.5_dp*(v0*s*dwiduz)*sw
787 +
788 +       txj = 0.5_dp*(v0*s*dwjdux)*sw
789 +       tyj = 0.5_dp*(v0*s*dwjduy)*sw
790 +       tzj = 0.5_dp*(v0*s*dwjduz)*sw
791 +
792 +       ! go back to lab frame using transpose of rotation matrix:
793 +
794 + #ifdef IS_MPI
795 +       t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + &
796 +            a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi
797 +       t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + &
798 +            a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi
799 +       t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + &
800 +            a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi
801 +
802 +       t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + &
803 +            a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj
804 +       t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + &
805 +            a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj
806 +       t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + &
807 +            a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj
808 + #else
809 +       t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi
810 +       t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi
811 +       t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi
812 +
813 +       t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj
814 +       t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj
815 +       t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj
816 + #endif    
817 +       ! Now, on to the forces:
818 +
819 +       ! first rotate the i terms back into the lab frame:
820 +
821 +       radcomxi = (v0*s*dwidx)*sw
822 +       radcomyi = (v0*s*dwidy)*sw
823 +       radcomzi = (v0*s*dwidz)*sw
824 +
825 +       radcomxj = (v0*s*dwjdx)*sw
826 +       radcomyj = (v0*s*dwjdy)*sw
827 +       radcomzj = (v0*s*dwjdz)*sw
828 +
829 + #ifdef IS_MPI    
830 +       fxii = a_Row(1,atom1)*(radcomxi) + &
831 +            a_Row(4,atom1)*(radcomyi) + &
832 +            a_Row(7,atom1)*(radcomzi)
833 +       fyii = a_Row(2,atom1)*(radcomxi) + &
834 +            a_Row(5,atom1)*(radcomyi) + &
835 +            a_Row(8,atom1)*(radcomzi)
836 +       fzii = a_Row(3,atom1)*(radcomxi) + &
837 +            a_Row(6,atom1)*(radcomyi) + &
838 +            a_Row(9,atom1)*(radcomzi)
839 +
840 +       fxjj = a_Col(1,atom2)*(radcomxj) + &
841 +            a_Col(4,atom2)*(radcomyj) + &
842 +            a_Col(7,atom2)*(radcomzj)
843 +       fyjj = a_Col(2,atom2)*(radcomxj) + &
844 +            a_Col(5,atom2)*(radcomyj) + &
845 +            a_Col(8,atom2)*(radcomzj)
846 +       fzjj = a_Col(3,atom2)*(radcomxj)+ &
847 +            a_Col(6,atom2)*(radcomyj) + &
848 +            a_Col(9,atom2)*(radcomzj)
849 + #else
850 +       fxii = a(1,atom1)*(radcomxi) + &
851 +            a(4,atom1)*(radcomyi) + &
852 +            a(7,atom1)*(radcomzi)
853 +       fyii = a(2,atom1)*(radcomxi) + &
854 +            a(5,atom1)*(radcomyi) + &
855 +            a(8,atom1)*(radcomzi)
856 +       fzii = a(3,atom1)*(radcomxi) + &
857 +            a(6,atom1)*(radcomyi) + &
858 +            a(9,atom1)*(radcomzi)
859 +
860 +       fxjj = a(1,atom2)*(radcomxj) + &
861 +            a(4,atom2)*(radcomyj) + &
862 +            a(7,atom2)*(radcomzj)
863 +       fyjj = a(2,atom2)*(radcomxj) + &
864 +            a(5,atom2)*(radcomyj) + &
865 +            a(8,atom2)*(radcomzj)
866 +       fzjj = a(3,atom2)*(radcomxj)+ &
867 +            a(6,atom2)*(radcomyj) + &
868 +            a(9,atom2)*(radcomzj)
869 + #endif
870 +
871 +       fxij = -fxii
872 +       fyij = -fyii
873 +       fzij = -fzii
874 +
875 +       fxji = -fxjj
876 +       fyji = -fyjj
877 +       fzji = -fzjj
878 +
879 +       ! now assemble these with the radial-only terms:
880 +
881 +       fxradial = 0.5_dp*(v0*dsdr*w*drdx + fxii + fxji)
882 +       fyradial = 0.5_dp*(v0*dsdr*w*drdy + fyii + fyji)
883 +       fzradial = 0.5_dp*(v0*dsdr*w*drdz + fzii + fzji)
884 +
885 + #ifdef IS_MPI
886 +       f_Row(1,atom1) = f_Row(1,atom1) + fxradial
887 +       f_Row(2,atom1) = f_Row(2,atom1) + fyradial
888 +       f_Row(3,atom1) = f_Row(3,atom1) + fzradial
889 +
890 +       f_Col(1,atom2) = f_Col(1,atom2) - fxradial
891 +       f_Col(2,atom2) = f_Col(2,atom2) - fyradial
892 +       f_Col(3,atom2) = f_Col(3,atom2) - fzradial
893 + #else
894 +       f(1,atom1) = f(1,atom1) + fxradial
895 +       f(2,atom1) = f(2,atom1) + fyradial
896 +       f(3,atom1) = f(3,atom1) + fzradial
897 +
898 +       f(1,atom2) = f(1,atom2) - fxradial
899 +       f(2,atom2) = f(2,atom2) - fyradial
900 +       f(3,atom2) = f(3,atom2) - fzradial
901 + #endif
902 +
903 + #ifdef IS_MPI
904 +       id1 = AtomRowToGlobal(atom1)
905 +       id2 = AtomColToGlobal(atom2)
906 + #else
907 +       id1 = atom1
908 +       id2 = atom2
909 + #endif
910 +
911 +       if (molMembershipList(id1) .ne. molMembershipList(id2)) then
912 +
913 +          fpair(1) = fpair(1) + fxradial
914 +          fpair(2) = fpair(2) + fyradial
915 +          fpair(3) = fpair(3) + fzradial
916 +
917 +       endif
918 +    endif
919 +  end subroutine do_sticky_power_pair
920 +
921   end module sticky

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