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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90 (file contents):
Revision 1608 by gezelter, Wed Oct 20 04:02:48 2004 UTC vs.
Revision 2355 by chuckv, Wed Oct 12 18:59:16 2005 UTC

# Line 1 | Line 1
1 + !!
2 + !! Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 + !!
4 + !! The University of Notre Dame grants you ("Licensee") a
5 + !! non-exclusive, royalty free, license to use, modify and
6 + !! redistribute this software in source and binary code form, provided
7 + !! that the following conditions are met:
8 + !!
9 + !! 1. Acknowledgement of the program authors must be made in any
10 + !!    publication of scientific results based in part on use of the
11 + !!    program.  An acceptable form of acknowledgement is citation of
12 + !!    the article in which the program was described (Matthew
13 + !!    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + !!    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + !!    Parallel Simulation Engine for Molecular Dynamics,"
16 + !!    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + !!
18 + !! 2. Redistributions of source code must retain the above copyright
19 + !!    notice, this list of conditions and the following disclaimer.
20 + !!
21 + !! 3. Redistributions in binary form must reproduce the above copyright
22 + !!    notice, this list of conditions and the following disclaimer in the
23 + !!    documentation and/or other materials provided with the
24 + !!    distribution.
25 + !!
26 + !! This software is provided "AS IS," without a warranty of any
27 + !! kind. All express or implied conditions, representations and
28 + !! warranties, including any implied warranty of merchantability,
29 + !! fitness for a particular purpose or non-infringement, are hereby
30 + !! excluded.  The University of Notre Dame and its licensors shall not
31 + !! be liable for any damages suffered by licensee as a result of
32 + !! using, modifying or distributing the software or its
33 + !! derivatives. In no event will the University of Notre Dame or its
34 + !! licensors be liable for any lost revenue, profit or data, or for
35 + !! direct, indirect, special, consequential, incidental or punitive
36 + !! damages, however caused and regardless of the theory of liability,
37 + !! arising out of the use of or inability to use software, even if the
38 + !! University of Notre Dame has been advised of the possibility of
39 + !! such damages.
40 + !!
41 +
42   !! This Module Calculates forces due to SSD potential and VDW interactions
43   !! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)].
44  
# Line 7 | Line 48
48   !! Corresponds to the force field defined in ssd_FF.cpp
49   !! @author Charles F. Vardeman II
50   !! @author Matthew Meineke
51 < !! @author Christopher Fennel
51 > !! @author Christopher Fennell
52   !! @author J. Daniel Gezelter
53 < !! @version $Id: sticky.F90,v 1.1 2004-10-20 04:02:48 gezelter Exp $, $Date: 2004-10-20 04:02:48 $, $Name: not supported by cvs2svn $, $Revision: 1.1 $
53 > !! @version $Id: sticky.F90,v 1.15 2005-10-12 18:59:16 chuckv Exp $, $Date: 2005-10-12 18:59:16 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $
54  
55 < module sticky_pair
55 > module sticky
56  
57    use force_globals
58    use definitions
59 +  use atype_module
60 +  use vector_class
61    use simulation
62 +  use status
63   #ifdef IS_MPI
64    use mpiSimulation
65   #endif
22 –
66    implicit none
67  
68    PRIVATE
69 + #define __FORTRAN90
70 + #include "UseTheForce/DarkSide/fInteractionMap.h"
71  
72 <  logical, save :: sticky_initialized = .false.
28 <  real( kind = dp ), save :: SSD_w0 = 0.0_dp
29 <  real( kind = dp ), save :: SSD_v0 = 0.0_dp
30 <  real( kind = dp ), save :: SSD_v0p = 0.0_dp
31 <  real( kind = dp ), save :: SSD_rl = 0.0_dp
32 <  real( kind = dp ), save :: SSD_ru = 0.0_dp
33 <  real( kind = dp ), save :: SSD_rlp = 0.0_dp
34 <  real( kind = dp ), save :: SSD_rup = 0.0_dp
35 <  real( kind = dp ), save :: SSD_rbig = 0.0_dp
36 <
37 <  public :: check_sticky_FF
38 <  public :: set_sticky_params
72 >  public :: newStickyType
73    public :: do_sticky_pair
74 +  public :: destroyStickyTypes
75 +  public :: do_sticky_power_pair
76 +  public :: getStickyCut
77 +  public :: getStickyPowerCut
78  
79 +  type :: StickyList
80 +     integer :: c_ident
81 +     real( kind = dp ) :: w0 = 0.0_dp
82 +     real( kind = dp ) :: v0 = 0.0_dp
83 +     real( kind = dp ) :: v0p = 0.0_dp
84 +     real( kind = dp ) :: rl = 0.0_dp
85 +     real( kind = dp ) :: ru = 0.0_dp
86 +     real( kind = dp ) :: rlp = 0.0_dp
87 +     real( kind = dp ) :: rup = 0.0_dp
88 +     real( kind = dp ) :: rbig = 0.0_dp
89 +  end type StickyList
90 +
91 +  type(StickyList), dimension(:),allocatable :: StickyMap
92 +
93   contains
94  
95 <  subroutine check_sticky_FF(status)
44 <    integer :: status
45 <    status = -1
46 <    if (sticky_initialized) status = 0
47 <    return
48 <  end subroutine check_sticky_FF
95 >  subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError)
96  
97 <  subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, &
98 <       sticky_rl, sticky_ru, sticky_rlp, sticky_rup)
97 >    integer, intent(in) :: c_ident
98 >    integer, intent(inout) :: isError
99 >    real( kind = dp ), intent(in) :: w0, v0, v0p
100 >    real( kind = dp ), intent(in) :: rl, ru
101 >    real( kind = dp ), intent(in) :: rlp, rup
102 >    integer :: nATypes, myATID
103  
104 <    real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p
105 <    real( kind = dp ), intent(in) :: sticky_rl, sticky_ru
106 <    real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup
107 <    
104 >
105 >    isError = 0
106 >    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
107 >
108 >    !! Be simple-minded and assume that we need a StickyMap that
109 >    !! is the same size as the total number of atom types
110 >
111 >    if (.not.allocated(StickyMap)) then
112 >
113 >       nAtypes = getSize(atypes)
114 >
115 >       if (nAtypes == 0) then
116 >          isError = -1
117 >          return
118 >       end if
119 >
120 >       if (.not. allocated(StickyMap)) then
121 >          allocate(StickyMap(nAtypes))
122 >       endif
123 >
124 >    end if
125 >
126 >    if (myATID .gt. size(StickyMap)) then
127 >       isError = -1
128 >       return
129 >    endif
130 >
131 >    ! set the values for StickyMap for this atom type:
132 >
133 >    StickyMap(myATID)%c_ident = c_ident
134 >
135      ! we could pass all 5 parameters if we felt like it...
58 –    
59 –    SSD_w0 = sticky_w0
60 –    SSD_v0 = sticky_v0
61 –    SSD_v0p = sticky_v0p
62 –    SSD_rl = sticky_rl
63 –    SSD_ru = sticky_ru
64 –    SSD_rlp = sticky_rlp
65 –    SSD_rup = sticky_rup
136  
137 <    if (SSD_ru .gt. SSD_rup) then
138 <       SSD_rbig = SSD_ru
137 >    StickyMap(myATID)%w0 = w0
138 >    StickyMap(myATID)%v0 = v0
139 >    StickyMap(myATID)%v0p = v0p
140 >    StickyMap(myATID)%rl = rl
141 >    StickyMap(myATID)%ru = ru
142 >    StickyMap(myATID)%rlp = rlp
143 >    StickyMap(myATID)%rup = rup
144 >
145 >    if (StickyMap(myATID)%ru .gt. StickyMap(myATID)%rup) then
146 >       StickyMap(myATID)%rbig = StickyMap(myATID)%ru
147      else
148 <       SSD_rbig = SSD_rup
148 >       StickyMap(myATID)%rbig = StickyMap(myATID)%rup
149      endif
150 <  
73 <    sticky_initialized = .true.
150 >
151      return
152 <  end subroutine set_sticky_params
152 >  end subroutine newStickyType
153 >
154 >  function getStickyCut(atomID) result(cutValue)
155 >    integer, intent(in) :: atomID
156 >    real(kind=dp) :: cutValue
157 >
158 >    cutValue = StickyMap(atomID)%rbig
159 >  end function getStickyCut
160 >
161 >  function getStickyPowerCut(atomID) result(cutValue)
162 >    integer, intent(in) :: atomID
163 >    real(kind=dp) :: cutValue
164  
165 +    cutValue = StickyMap(atomID)%rbig
166 +  end function getStickyPowerCut
167 +
168    subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
169         pot, A, f, t, do_pot)
170 <    
170 >
171      !! This routine does only the sticky portion of the SSD potential
172      !! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)].
173      !! The Lennard-Jones and dipolar interaction must be handled separately.
174 <    
174 >
175      !! We assume that the rotation matrices have already been calculated
176      !! and placed in the A array.
177  
# Line 113 | Line 204 | contains
204      real (kind=dp) :: radcomxi, radcomyi, radcomzi
205      real (kind=dp) :: radcomxj, radcomyj, radcomzj
206      integer :: id1, id2
207 +    integer :: me1, me2
208 +    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
209  
210 <    if (.not.sticky_initialized) then
211 <       write(*,*) 'Sticky forces not initialized!'
210 >    if (.not.allocated(StickyMap)) then
211 >       call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!")
212         return
213 <    endif
213 >    end if
214  
215 + #ifdef IS_MPI
216 +    me1 = atid_Row(atom1)
217 +    me2 = atid_Col(atom2)
218 + #else
219 +    me1 = atid(atom1)
220 +    me2 = atid(atom2)
221 + #endif
222  
223 <    if ( rij .LE. SSD_rbig ) then
223 >    if (me1.eq.me2) then
224 >       w0  = StickyMap(me1)%w0
225 >       v0  = StickyMap(me1)%v0
226 >       v0p = StickyMap(me1)%v0p
227 >       rl  = StickyMap(me1)%rl
228 >       ru  = StickyMap(me1)%ru
229 >       rlp = StickyMap(me1)%rlp
230 >       rup = StickyMap(me1)%rup
231 >       rbig = StickyMap(me1)%rbig
232 >    else
233 >       ! This is silly, but if you want 2 sticky types in your
234 >       ! simulation, we'll let you do it with the Lorentz-
235 >       ! Berthelot mixing rules.
236 >       ! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW)
237 >       rl   = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl )
238 >       ru   = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru )
239 >       rlp  = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp )
240 >       rup  = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup )
241 >       rbig = max(ru, rup)
242 >       w0  = sqrt( StickyMap(me1)%w0   * StickyMap(me2)%w0  )
243 >       v0  = sqrt( StickyMap(me1)%v0   * StickyMap(me2)%v0  )
244 >       v0p = sqrt( StickyMap(me1)%v0p  * StickyMap(me2)%v0p )
245 >    endif
246  
247 +    if ( rij .LE. rbig ) then
248 +
249         r3 = r2*rij
250         r5 = r3*r2
251  
# Line 165 | Line 289 | contains
289         yj2 = yj*yj
290         zj2 = zj*zj
291  
292 <       call calc_sw_fnc(rij, s, sp, dsdr, dspdr)
292 >       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
293  
294         wi = 2.0d0*(xi2-yi2)*zi / r3
295         wj = 2.0d0*(xj2-yj2)*zj / r3
# Line 177 | Line 301 | contains
301         zjf = zj/rij - 0.6d0
302         zjs = zj/rij + 0.8d0
303  
304 <       wip = zif*zif*zis*zis - SSD_w0
305 <       wjp = zjf*zjf*zjs*zjs - SSD_w0
304 >       wip = zif*zif*zis*zis - w0
305 >       wjp = zjf*zjf*zjs*zjs - w0
306         wp = wip + wjp
307  
308 <       vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
308 >       vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp)
309         if (do_pot) then
310   #ifdef IS_MPI
311 <          pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
312 <          pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
311 >          pot_row(STICKY_POT,atom1) = pot_row(STICKY_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
312 >          pot_col(STICKY_POT,atom2) = pot_col(STICKY_POT,atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
313   #else
314 <          pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
314 >          pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw
315   #endif  
316         endif
317  
# Line 229 | Line 353 | contains
353         ! do the torques first since they are easy:
354         ! remember that these are still in the body fixed axes
355  
356 <       txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw
357 <       tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw
358 <       tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw
356 >       txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw
357 >       tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
358 >       tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
359  
360 <       txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw
361 <       tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw
362 <       tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw
360 >       txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
361 >       tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
362 >       tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
363  
364         ! go back to lab frame using transpose of rotation matrix:
365  
# Line 266 | Line 390 | contains
390  
391         ! first rotate the i terms back into the lab frame:
392  
393 <       radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw
394 <       radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw
395 <       radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw
393 >       radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw
394 >       radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw
395 >       radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw
396  
397 <       radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw
398 <       radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw
399 <       radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw
397 >       radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw
398 >       radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw
399 >       radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw
400  
401   #ifdef IS_MPI    
402         fxii = a_Row(1,atom1)*(radcomxi) + &
# Line 326 | Line 450 | contains
450  
451         ! now assemble these with the radial-only terms:
452  
453 <       fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji)
454 <       fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji)
455 <       fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji)
453 >       fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
454 >       fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
455 >       fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
456  
457   #ifdef IS_MPI
458         f_Row(1,atom1) = f_Row(1,atom1) + fxradial
# Line 355 | Line 479 | contains
479         id1 = atom1
480         id2 = atom2
481   #endif
482 <      
482 >
483         if (molMembershipList(id1) .ne. molMembershipList(id2)) then
484 <          
484 >
485            fpair(1) = fpair(1) + fxradial
486            fpair(2) = fpair(2) + fyradial
487            fpair(3) = fpair(3) + fzradial
488 <          
488 >
489         endif
490      endif
491    end subroutine do_sticky_pair
492  
493    !! calculates the switching functions and their derivatives for a given
494 <  subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr)
495 <    
496 <    real (kind=dp), intent(in) :: r
494 >  subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
495 >
496 >    real (kind=dp), intent(in) :: r, rl, ru, rlp, rup
497      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
498 <    
498 >
499      ! distances must be in angstroms
500 <    
501 <    if (r.lt.SSD_rl) then
500 >
501 >    if (r.lt.rl) then
502         s = 1.0d0
503         dsdr = 0.0d0
504 <    elseif (r.gt.SSD_ru) then
504 >    elseif (r.gt.ru) then
505         s = 0.0d0
506         dsdr = 0.0d0
507      else
508 <       s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / &
509 <            ((SSD_ru - SSD_rl)**3)
510 <       dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3)
508 >       s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / &
509 >            ((ru - rl)**3)
510 >       dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3)
511      endif
512  
513 <    if (r.lt.SSD_rlp) then
513 >    if (r.lt.rlp) then
514         sp = 1.0d0      
515         dspdr = 0.0d0
516 <    elseif (r.gt.SSD_rup) then
516 >    elseif (r.gt.rup) then
517         sp = 0.0d0
518         dspdr = 0.0d0
519      else
520 <       sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / &
521 <            ((SSD_rup - SSD_rlp)**3)
522 <       dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3)      
520 >       sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / &
521 >            ((rup - rlp)**3)
522 >       dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3)      
523      endif
524 <    
524 >
525      return
526    end subroutine calc_sw_fnc
403 – end module sticky_pair
527  
528 <  subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, &
529 <       sticky_rl, sticky_ru, sticky_rlp, sticky_rup)
530 <    use definitions, ONLY : dp  
531 <    use sticky_pair, ONLY : module_set_sticky_params => set_sticky_params
532 <    real( kind = dp ), intent(inout) :: sticky_w0, sticky_v0, sticky_v0p
533 <    real( kind = dp ), intent(inout) :: sticky_rl, sticky_ru
534 <    real( kind = dp ), intent(inout) :: sticky_rlp, sticky_rup
528 >  subroutine destroyStickyTypes()  
529 >    if(allocated(StickyMap)) deallocate(StickyMap)
530 >  end subroutine destroyStickyTypes
531 >  
532 >  subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
533 >       pot, A, f, t, do_pot)
534 >    !! We assume that the rotation matrices have already been calculated
535 >    !! and placed in the A array.
536      
537 <    call module_set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, &
538 <       sticky_rl, sticky_ru, sticky_rlp, sticky_rup)
537 >    !! i and j are pointers to the two SSD atoms
538 >    
539 >    integer, intent(in) :: atom1, atom2
540 >    real (kind=dp), intent(inout) :: rij, r2
541 >    real (kind=dp), dimension(3), intent(in) :: d
542 >    real (kind=dp), dimension(3), intent(inout) :: fpair
543 >    real (kind=dp) :: pot, vpair, sw
544 >    real (kind=dp), dimension(9,nLocal) :: A
545 >    real (kind=dp), dimension(3,nLocal) :: f
546 >    real (kind=dp), dimension(3,nLocal) :: t
547 >    logical, intent(in) :: do_pot
548 >
549 >    real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
550 >    real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat
551 >    real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr
552 >    real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale
553 >    real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz
554 >    real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz
555 >    real (kind=dp) :: drdx, drdy, drdz
556 >    real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj
557 >    real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
558 >    real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji      
559 >    real (kind=dp) :: fxradial, fyradial, fzradial
560 >    real (kind=dp) :: rijtest, rjitest
561 >    real (kind=dp) :: radcomxi, radcomyi, radcomzi
562 >    real (kind=dp) :: radcomxj, radcomyj, radcomzj
563 >    integer :: id1, id2
564 >    integer :: me1, me2
565 >    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
566 >    real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5
567 >    real (kind=dp) :: frac1, frac2
568 >          
569 >    if (.not.allocated(StickyMap)) then
570 >       call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!")
571 >       return
572 >    end if
573 >
574 > #ifdef IS_MPI
575 >    me1 = atid_Row(atom1)
576 >    me2 = atid_Col(atom2)
577 > #else
578 >    me1 = atid(atom1)
579 >    me2 = atid(atom2)
580 > #endif
581 >
582 >    if (me1.eq.me2) then
583 >       w0  = StickyMap(me1)%w0
584 >       v0  = StickyMap(me1)%v0
585 >       v0p = StickyMap(me1)%v0p
586 >       rl  = StickyMap(me1)%rl
587 >       ru  = StickyMap(me1)%ru
588 >       rlp = StickyMap(me1)%rlp
589 >       rup = StickyMap(me1)%rup
590 >       rbig = StickyMap(me1)%rbig
591 >    else
592 >       ! This is silly, but if you want 2 sticky types in your
593 >       ! simulation, we'll let you do it with the Lorentz-
594 >       ! Berthelot mixing rules.
595 >       ! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW)
596 >       rl   = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl )
597 >       ru   = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru )
598 >       rlp  = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp )
599 >       rup  = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup )
600 >       rbig = max(ru, rup)
601 >       w0  = sqrt( StickyMap(me1)%w0   * StickyMap(me2)%w0  )
602 >       v0  = sqrt( StickyMap(me1)%v0   * StickyMap(me2)%v0  )
603 >       v0p = sqrt( StickyMap(me1)%v0p  * StickyMap(me2)%v0p )
604 >    endif
605 >
606 >    if ( rij .LE. rbig ) then
607 >
608 >       rI = 1.0d0/rij
609 >       rI2 = rI*rI
610 >       rI3 = rI2*rI
611 >       rI4 = rI2*rI2
612 >       rI5 = rI3*rI2
613 >       rI6 = rI3*rI3
614 >       rI7 = rI4*rI3
615 >              
616 >       drdx = d(1) * rI
617 >       drdy = d(2) * rI
618 >       drdz = d(3) * rI
619 >
620 > #ifdef IS_MPI
621 >       ! rotate the inter-particle separation into the two different
622 >       ! body-fixed coordinate systems:
623 >
624 >       xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3)
625 >       yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3)
626 >       zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3)
627 >
628 >       ! negative sign because this is the vector from j to i:
629 >
630 >       xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3))
631 >       yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3))
632 >       zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3))
633 > #else
634 >       ! rotate the inter-particle separation into the two different
635 >       ! body-fixed coordinate systems:
636 >
637 >       xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3)
638 >       yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3)
639 >       zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3)
640 >
641 >       ! negative sign because this is the vector from j to i:
642 >
643 >       xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3))
644 >       yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3))
645 >       zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3))
646 > #endif
647 >
648 >       xi2 = xi*xi
649 >       yi2 = yi*yi
650 >       zi2 = zi*zi
651 >       zi3 = zi2*zi
652 >       zi4 = zi2*zi2
653 >       zi5 = zi3*zi2
654 >       xihat = xi*rI
655 >       yihat = yi*rI
656 >       zihat = zi*rI
657        
658 <  end subroutine set_sticky_params
658 >       xj2 = xj*xj
659 >       yj2 = yj*yj
660 >       zj2 = zj*zj
661 >       zj3 = zj2*zj
662 >       zj4 = zj2*zj2
663 >       zj5 = zj3*zj2
664 >       xjhat = xj*rI
665 >       yjhat = yj*rI
666 >       zjhat = zj*rI
667 >      
668 >       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
669 >          
670 >       frac1 = 0.25d0
671 >       frac2 = 0.75d0
672 >      
673 >       wi = 2.0d0*(xi2-yi2)*zi*rI3
674 >       wj = 2.0d0*(xj2-yj2)*zj*rI3
675 >      
676 >       wi2 = wi*wi
677 >       wj2 = wj*wj
678 >
679 >       w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p
680 >
681 >       vpair = vpair + 0.5d0*(v0*s*w)
682 >      
683 >       if (do_pot) then
684 > #ifdef IS_MPI
685 >         pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw
686 >         pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw
687 > #else
688 >         pot = pot + 0.5d0*(v0*s*w)*sw
689 > #endif  
690 >       endif
691 >
692 >       dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 )
693 >       dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 )
694 >       dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 )
695 >      
696 >       dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx
697 >       dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy
698 >       dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz
699 >
700 >       dwjdx = ( 4.0d0*xj*zj*rI3  - 6.0d0*xj*zj*(xj2-yj2)*rI5 )
701 >       dwjdy = ( -4.0d0*yj*zj*rI3  - 6.0d0*yj*zj*(xj2-yj2)*rI5 )
702 >       dwjdz = ( 2.0d0*(xj2-yj2)*rI3  - 6.0d0*zj2*(xj2-yj2)*rI5 )
703 >
704 >       dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx
705 >       dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy
706 >       dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz
707 >      
708 >       dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 )
709 >       dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 )
710 >       dwiduz = ( -8.0d0*xi*yi*zi*rI3 )
711 >
712 >       dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux
713 >       dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy
714 >       dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz
715 >
716 >       dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 )
717 >       dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 )
718 >       dwjduz = ( -8.0d0*xj*yj*zj*rI3 )
719 >
720 >       dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux
721 >       dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy
722 >       dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz
723 >
724 >       ! do the torques first since they are easy:
725 >       ! remember that these are still in the body fixed axes
726 >
727 >       txi = 0.5d0*(v0*s*dwidux)*sw
728 >       tyi = 0.5d0*(v0*s*dwiduy)*sw
729 >       tzi = 0.5d0*(v0*s*dwiduz)*sw
730 >
731 >       txj = 0.5d0*(v0*s*dwjdux)*sw
732 >       tyj = 0.5d0*(v0*s*dwjduy)*sw
733 >       tzj = 0.5d0*(v0*s*dwjduz)*sw
734 >
735 >       ! go back to lab frame using transpose of rotation matrix:
736 >
737 > #ifdef IS_MPI
738 >       t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + &
739 >            a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi
740 >       t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + &
741 >            a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi
742 >       t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + &
743 >            a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi
744 >
745 >       t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + &
746 >            a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj
747 >       t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + &
748 >            a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj
749 >       t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + &
750 >            a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj
751 > #else
752 >       t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi
753 >       t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi
754 >       t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi
755 >
756 >       t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj
757 >       t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj
758 >       t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj
759 > #endif    
760 >       ! Now, on to the forces:
761 >
762 >       ! first rotate the i terms back into the lab frame:
763 >
764 >       radcomxi = (v0*s*dwidx)*sw
765 >       radcomyi = (v0*s*dwidy)*sw
766 >       radcomzi = (v0*s*dwidz)*sw
767 >
768 >       radcomxj = (v0*s*dwjdx)*sw
769 >       radcomyj = (v0*s*dwjdy)*sw
770 >       radcomzj = (v0*s*dwjdz)*sw
771 >
772 > #ifdef IS_MPI    
773 >       fxii = a_Row(1,atom1)*(radcomxi) + &
774 >            a_Row(4,atom1)*(radcomyi) + &
775 >            a_Row(7,atom1)*(radcomzi)
776 >       fyii = a_Row(2,atom1)*(radcomxi) + &
777 >            a_Row(5,atom1)*(radcomyi) + &
778 >            a_Row(8,atom1)*(radcomzi)
779 >       fzii = a_Row(3,atom1)*(radcomxi) + &
780 >            a_Row(6,atom1)*(radcomyi) + &
781 >            a_Row(9,atom1)*(radcomzi)
782 >
783 >       fxjj = a_Col(1,atom2)*(radcomxj) + &
784 >            a_Col(4,atom2)*(radcomyj) + &
785 >            a_Col(7,atom2)*(radcomzj)
786 >       fyjj = a_Col(2,atom2)*(radcomxj) + &
787 >            a_Col(5,atom2)*(radcomyj) + &
788 >            a_Col(8,atom2)*(radcomzj)
789 >       fzjj = a_Col(3,atom2)*(radcomxj)+ &
790 >            a_Col(6,atom2)*(radcomyj) + &
791 >            a_Col(9,atom2)*(radcomzj)
792 > #else
793 >       fxii = a(1,atom1)*(radcomxi) + &
794 >            a(4,atom1)*(radcomyi) + &
795 >            a(7,atom1)*(radcomzi)
796 >       fyii = a(2,atom1)*(radcomxi) + &
797 >            a(5,atom1)*(radcomyi) + &
798 >            a(8,atom1)*(radcomzi)
799 >       fzii = a(3,atom1)*(radcomxi) + &
800 >            a(6,atom1)*(radcomyi) + &
801 >            a(9,atom1)*(radcomzi)
802 >
803 >       fxjj = a(1,atom2)*(radcomxj) + &
804 >            a(4,atom2)*(radcomyj) + &
805 >            a(7,atom2)*(radcomzj)
806 >       fyjj = a(2,atom2)*(radcomxj) + &
807 >            a(5,atom2)*(radcomyj) + &
808 >            a(8,atom2)*(radcomzj)
809 >       fzjj = a(3,atom2)*(radcomxj)+ &
810 >            a(6,atom2)*(radcomyj) + &
811 >            a(9,atom2)*(radcomzj)
812 > #endif
813 >
814 >       fxij = -fxii
815 >       fyij = -fyii
816 >       fzij = -fzii
817 >
818 >       fxji = -fxjj
819 >       fyji = -fyjj
820 >       fzji = -fzjj
821 >
822 >       ! now assemble these with the radial-only terms:
823 >
824 >       fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji)
825 >       fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji)
826 >       fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji)
827 >
828 > #ifdef IS_MPI
829 >       f_Row(1,atom1) = f_Row(1,atom1) + fxradial
830 >       f_Row(2,atom1) = f_Row(2,atom1) + fyradial
831 >       f_Row(3,atom1) = f_Row(3,atom1) + fzradial
832 >
833 >       f_Col(1,atom2) = f_Col(1,atom2) - fxradial
834 >       f_Col(2,atom2) = f_Col(2,atom2) - fyradial
835 >       f_Col(3,atom2) = f_Col(3,atom2) - fzradial
836 > #else
837 >       f(1,atom1) = f(1,atom1) + fxradial
838 >       f(2,atom1) = f(2,atom1) + fyradial
839 >       f(3,atom1) = f(3,atom1) + fzradial
840 >
841 >       f(1,atom2) = f(1,atom2) - fxradial
842 >       f(2,atom2) = f(2,atom2) - fyradial
843 >       f(3,atom2) = f(3,atom2) - fzradial
844 > #endif
845 >
846 > #ifdef IS_MPI
847 >       id1 = AtomRowToGlobal(atom1)
848 >       id2 = AtomColToGlobal(atom2)
849 > #else
850 >       id1 = atom1
851 >       id2 = atom2
852 > #endif
853 >
854 >       if (molMembershipList(id1) .ne. molMembershipList(id2)) then
855 >
856 >          fpair(1) = fpair(1) + fxradial
857 >          fpair(2) = fpair(2) + fyradial
858 >          fpair(3) = fpair(3) + fzradial
859 >
860 >       endif
861 >    endif
862 >  end subroutine do_sticky_power_pair
863 >
864 > end module sticky

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