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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 2277 by chrisfen, Fri Aug 26 21:30:41 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 1.14 2005-08-26 21:30:41 chrisfen Exp $, $Date: 2005-08-26 21:30:41 $, $Name: not supported by cvs2svn $, $Revision: 1.14 $
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  
70 <  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
70 >  public :: newStickyType
71    public :: do_sticky_pair
72 +  public :: destroyStickyTypes
73 +  public :: do_sticky_power_pair
74 +  public :: getStickyCut
75 +  public :: getStickyPowerCut
76  
77 +  type :: StickyList
78 +     integer :: c_ident
79 +     real( kind = dp ) :: w0 = 0.0_dp
80 +     real( kind = dp ) :: v0 = 0.0_dp
81 +     real( kind = dp ) :: v0p = 0.0_dp
82 +     real( kind = dp ) :: rl = 0.0_dp
83 +     real( kind = dp ) :: ru = 0.0_dp
84 +     real( kind = dp ) :: rlp = 0.0_dp
85 +     real( kind = dp ) :: rup = 0.0_dp
86 +     real( kind = dp ) :: rbig = 0.0_dp
87 +  end type StickyList
88 +
89 +  type(StickyList), dimension(:),allocatable :: StickyMap
90 +
91   contains
92  
93 <  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
93 >  subroutine newStickyType(c_ident, w0, v0, v0p, rl, ru, rlp, rup, isError)
94  
95 <  subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, &
96 <       sticky_rl, sticky_ru, sticky_rlp, sticky_rup)
95 >    integer, intent(in) :: c_ident
96 >    integer, intent(inout) :: isError
97 >    real( kind = dp ), intent(in) :: w0, v0, v0p
98 >    real( kind = dp ), intent(in) :: rl, ru
99 >    real( kind = dp ), intent(in) :: rlp, rup
100 >    integer :: nATypes, myATID
101  
102 <    real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p
103 <    real( kind = dp ), intent(in) :: sticky_rl, sticky_ru
104 <    real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup
105 <    
102 >
103 >    isError = 0
104 >    myATID = getFirstMatchingElement(atypes, "c_ident", c_ident)
105 >
106 >    !! Be simple-minded and assume that we need a StickyMap that
107 >    !! is the same size as the total number of atom types
108 >
109 >    if (.not.allocated(StickyMap)) then
110 >
111 >       nAtypes = getSize(atypes)
112 >
113 >       if (nAtypes == 0) then
114 >          isError = -1
115 >          return
116 >       end if
117 >
118 >       if (.not. allocated(StickyMap)) then
119 >          allocate(StickyMap(nAtypes))
120 >       endif
121 >
122 >    end if
123 >
124 >    if (myATID .gt. size(StickyMap)) then
125 >       isError = -1
126 >       return
127 >    endif
128 >
129 >    ! set the values for StickyMap for this atom type:
130 >
131 >    StickyMap(myATID)%c_ident = c_ident
132 >
133      ! 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
134  
135 <    if (SSD_ru .gt. SSD_rup) then
136 <       SSD_rbig = SSD_ru
135 >    StickyMap(myATID)%w0 = w0
136 >    StickyMap(myATID)%v0 = v0
137 >    StickyMap(myATID)%v0p = v0p
138 >    StickyMap(myATID)%rl = rl
139 >    StickyMap(myATID)%ru = ru
140 >    StickyMap(myATID)%rlp = rlp
141 >    StickyMap(myATID)%rup = rup
142 >
143 >    if (StickyMap(myATID)%ru .gt. StickyMap(myATID)%rup) then
144 >       StickyMap(myATID)%rbig = StickyMap(myATID)%ru
145      else
146 <       SSD_rbig = SSD_rup
146 >       StickyMap(myATID)%rbig = StickyMap(myATID)%rup
147      endif
148 <  
73 <    sticky_initialized = .true.
148 >
149      return
150 <  end subroutine set_sticky_params
150 >  end subroutine newStickyType
151  
152 +  function getStickyCut(atomID) result(cutValue)
153 +    integer, intent(in) :: atomID
154 +    real(kind=dp) :: cutValue
155 +
156 +    cutValue = StickyMap(atomID)%rbig
157 +  end function getStickyCut
158 +
159 +  function getStickyPowerCut(atomID) result(cutValue)
160 +    integer, intent(in) :: atomID
161 +    real(kind=dp) :: cutValue
162 +
163 +    cutValue = StickyMap(atomID)%rbig
164 +  end function getStickyPowerCut
165 +
166    subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
167         pot, A, f, t, do_pot)
168 <    
168 >
169      !! This routine does only the sticky portion of the SSD potential
170      !! [Chandra and Ichiye, J. Chem. Phys. 111, 2701 (1999)].
171      !! The Lennard-Jones and dipolar interaction must be handled separately.
172 <    
172 >
173      !! We assume that the rotation matrices have already been calculated
174      !! and placed in the A array.
175  
# Line 113 | Line 202 | contains
202      real (kind=dp) :: radcomxi, radcomyi, radcomzi
203      real (kind=dp) :: radcomxj, radcomyj, radcomzj
204      integer :: id1, id2
205 +    integer :: me1, me2
206 +    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
207  
208 <    if (.not.sticky_initialized) then
209 <       write(*,*) 'Sticky forces not initialized!'
208 >    if (.not.allocated(StickyMap)) then
209 >       call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!")
210         return
211 <    endif
211 >    end if
212  
213 + #ifdef IS_MPI
214 +    me1 = atid_Row(atom1)
215 +    me2 = atid_Col(atom2)
216 + #else
217 +    me1 = atid(atom1)
218 +    me2 = atid(atom2)
219 + #endif
220  
221 <    if ( rij .LE. SSD_rbig ) then
221 >    if (me1.eq.me2) then
222 >       w0  = StickyMap(me1)%w0
223 >       v0  = StickyMap(me1)%v0
224 >       v0p = StickyMap(me1)%v0p
225 >       rl  = StickyMap(me1)%rl
226 >       ru  = StickyMap(me1)%ru
227 >       rlp = StickyMap(me1)%rlp
228 >       rup = StickyMap(me1)%rup
229 >       rbig = StickyMap(me1)%rbig
230 >    else
231 >       ! This is silly, but if you want 2 sticky types in your
232 >       ! simulation, we'll let you do it with the Lorentz-
233 >       ! Berthelot mixing rules.
234 >       ! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW)
235 >       rl   = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl )
236 >       ru   = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru )
237 >       rlp  = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp )
238 >       rup  = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup )
239 >       rbig = max(ru, rup)
240 >       w0  = sqrt( StickyMap(me1)%w0   * StickyMap(me2)%w0  )
241 >       v0  = sqrt( StickyMap(me1)%v0   * StickyMap(me2)%v0  )
242 >       v0p = sqrt( StickyMap(me1)%v0p  * StickyMap(me2)%v0p )
243 >    endif
244  
245 +    if ( rij .LE. rbig ) then
246 +
247         r3 = r2*rij
248         r5 = r3*r2
249  
# Line 165 | Line 287 | contains
287         yj2 = yj*yj
288         zj2 = zj*zj
289  
290 <       call calc_sw_fnc(rij, s, sp, dsdr, dspdr)
290 >       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
291  
292         wi = 2.0d0*(xi2-yi2)*zi / r3
293         wj = 2.0d0*(xj2-yj2)*zj / r3
# Line 177 | Line 299 | contains
299         zjf = zj/rij - 0.6d0
300         zjs = zj/rij + 0.8d0
301  
302 <       wip = zif*zif*zis*zis - SSD_w0
303 <       wjp = zjf*zjf*zjs*zjs - SSD_w0
302 >       wip = zif*zif*zis*zis - w0
303 >       wjp = zjf*zjf*zjs*zjs - w0
304         wp = wip + wjp
305  
306 <       vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
306 >       vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp)
307         if (do_pot) then
308   #ifdef IS_MPI
309 <          pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
310 <          pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
309 >          pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
310 >          pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
311   #else
312 <          pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
312 >          pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw
313   #endif  
314         endif
315  
# Line 229 | Line 351 | contains
351         ! do the torques first since they are easy:
352         ! remember that these are still in the body fixed axes
353  
354 <       txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw
355 <       tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw
356 <       tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw
354 >       txi = 0.5d0*(v0*s*dwidux + v0p*sp*dwipdux)*sw
355 >       tyi = 0.5d0*(v0*s*dwiduy + v0p*sp*dwipduy)*sw
356 >       tzi = 0.5d0*(v0*s*dwiduz + v0p*sp*dwipduz)*sw
357  
358 <       txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw
359 <       tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw
360 <       tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw
358 >       txj = 0.5d0*(v0*s*dwjdux + v0p*sp*dwjpdux)*sw
359 >       tyj = 0.5d0*(v0*s*dwjduy + v0p*sp*dwjpduy)*sw
360 >       tzj = 0.5d0*(v0*s*dwjduz + v0p*sp*dwjpduz)*sw
361  
362         ! go back to lab frame using transpose of rotation matrix:
363  
# Line 266 | Line 388 | contains
388  
389         ! first rotate the i terms back into the lab frame:
390  
391 <       radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw
392 <       radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw
393 <       radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw
391 >       radcomxi = (v0*s*dwidx+v0p*sp*dwipdx)*sw
392 >       radcomyi = (v0*s*dwidy+v0p*sp*dwipdy)*sw
393 >       radcomzi = (v0*s*dwidz+v0p*sp*dwipdz)*sw
394  
395 <       radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw
396 <       radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw
397 <       radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw
395 >       radcomxj = (v0*s*dwjdx+v0p*sp*dwjpdx)*sw
396 >       radcomyj = (v0*s*dwjdy+v0p*sp*dwjpdy)*sw
397 >       radcomzj = (v0*s*dwjdz+v0p*sp*dwjpdz)*sw
398  
399   #ifdef IS_MPI    
400         fxii = a_Row(1,atom1)*(radcomxi) + &
# Line 326 | Line 448 | contains
448  
449         ! now assemble these with the radial-only terms:
450  
451 <       fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji)
452 <       fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji)
453 <       fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji)
451 >       fxradial = 0.5d0*(v0*dsdr*drdx*w + v0p*dspdr*drdx*wp + fxii + fxji)
452 >       fyradial = 0.5d0*(v0*dsdr*drdy*w + v0p*dspdr*drdy*wp + fyii + fyji)
453 >       fzradial = 0.5d0*(v0*dsdr*drdz*w + v0p*dspdr*drdz*wp + fzii + fzji)
454  
455   #ifdef IS_MPI
456         f_Row(1,atom1) = f_Row(1,atom1) + fxradial
# Line 355 | Line 477 | contains
477         id1 = atom1
478         id2 = atom2
479   #endif
480 <      
480 >
481         if (molMembershipList(id1) .ne. molMembershipList(id2)) then
482 <          
482 >
483            fpair(1) = fpair(1) + fxradial
484            fpair(2) = fpair(2) + fyradial
485            fpair(3) = fpair(3) + fzradial
486 <          
486 >
487         endif
488      endif
489    end subroutine do_sticky_pair
490  
491    !! calculates the switching functions and their derivatives for a given
492 <  subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr)
493 <    
494 <    real (kind=dp), intent(in) :: r
492 >  subroutine calc_sw_fnc(r, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
493 >
494 >    real (kind=dp), intent(in) :: r, rl, ru, rlp, rup
495      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
496 <    
496 >
497      ! distances must be in angstroms
498 <    
499 <    if (r.lt.SSD_rl) then
498 >
499 >    if (r.lt.rl) then
500         s = 1.0d0
501         dsdr = 0.0d0
502 <    elseif (r.gt.SSD_ru) then
502 >    elseif (r.gt.ru) then
503         s = 0.0d0
504         dsdr = 0.0d0
505      else
506 <       s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / &
507 <            ((SSD_ru - SSD_rl)**3)
508 <       dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3)
506 >       s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / &
507 >            ((ru - rl)**3)
508 >       dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3)
509      endif
510  
511 <    if (r.lt.SSD_rlp) then
511 >    if (r.lt.rlp) then
512         sp = 1.0d0      
513         dspdr = 0.0d0
514 <    elseif (r.gt.SSD_rup) then
514 >    elseif (r.gt.rup) then
515         sp = 0.0d0
516         dspdr = 0.0d0
517      else
518 <       sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / &
519 <            ((SSD_rup - SSD_rlp)**3)
520 <       dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3)      
518 >       sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / &
519 >            ((rup - rlp)**3)
520 >       dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3)      
521      endif
522 <    
522 >
523      return
524    end subroutine calc_sw_fnc
403 – end module sticky_pair
525  
526 <  subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, &
527 <       sticky_rl, sticky_ru, sticky_rlp, sticky_rup)
528 <    use definitions, ONLY : dp  
529 <    use sticky_pair, ONLY : module_set_sticky_params => set_sticky_params
530 <    real( kind = dp ), intent(inout) :: sticky_w0, sticky_v0, sticky_v0p
531 <    real( kind = dp ), intent(inout) :: sticky_rl, sticky_ru
532 <    real( kind = dp ), intent(inout) :: sticky_rlp, sticky_rup
526 >  subroutine destroyStickyTypes()  
527 >    if(allocated(StickyMap)) deallocate(StickyMap)
528 >  end subroutine destroyStickyTypes
529 >  
530 >  subroutine do_sticky_power_pair(atom1, atom2, d, rij, r2, sw, vpair, fpair, &
531 >       pot, A, f, t, do_pot)
532 >    !! We assume that the rotation matrices have already been calculated
533 >    !! and placed in the A array.
534      
535 <    call module_set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, &
536 <       sticky_rl, sticky_ru, sticky_rlp, sticky_rup)
535 >    !! i and j are pointers to the two SSD atoms
536 >    
537 >    integer, intent(in) :: atom1, atom2
538 >    real (kind=dp), intent(inout) :: rij, r2
539 >    real (kind=dp), dimension(3), intent(in) :: d
540 >    real (kind=dp), dimension(3), intent(inout) :: fpair
541 >    real (kind=dp) :: pot, vpair, sw
542 >    real (kind=dp), dimension(9,nLocal) :: A
543 >    real (kind=dp), dimension(3,nLocal) :: f
544 >    real (kind=dp), dimension(3,nLocal) :: t
545 >    logical, intent(in) :: do_pot
546 >
547 >    real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
548 >    real (kind=dp) :: xihat, yihat, zihat, xjhat, yjhat, zjhat
549 >    real (kind=dp) :: rI, rI2, rI3, rI4, rI5, rI6, rI7, s, sp, dsdr, dspdr
550 >    real (kind=dp) :: wi, wj, w, wi2, wj2, eScale, v0scale
551 >    real (kind=dp) :: dwidx, dwidy, dwidz, dwjdx, dwjdy, dwjdz
552 >    real (kind=dp) :: dwidux, dwiduy, dwiduz, dwjdux, dwjduy, dwjduz
553 >    real (kind=dp) :: drdx, drdy, drdz
554 >    real (kind=dp) :: txi, tyi, tzi, txj, tyj, tzj
555 >    real (kind=dp) :: fxii, fyii, fzii, fxjj, fyjj, fzjj
556 >    real (kind=dp) :: fxij, fyij, fzij, fxji, fyji, fzji      
557 >    real (kind=dp) :: fxradial, fyradial, fzradial
558 >    real (kind=dp) :: rijtest, rjitest
559 >    real (kind=dp) :: radcomxi, radcomyi, radcomzi
560 >    real (kind=dp) :: radcomxj, radcomyj, radcomzj
561 >    integer :: id1, id2
562 >    integer :: me1, me2
563 >    real (kind=dp) :: w0, v0, v0p, rl, ru, rlp, rup, rbig
564 >    real (kind=dp) :: zi3, zi4, zi5, zj3, zj4, zj5
565 >    real (kind=dp) :: frac1, frac2
566 >          
567 >    if (.not.allocated(StickyMap)) then
568 >       call handleError("sticky", "no StickyMap was present before first call of do_sticky_power_pair!")
569 >       return
570 >    end if
571 >
572 > #ifdef IS_MPI
573 >    me1 = atid_Row(atom1)
574 >    me2 = atid_Col(atom2)
575 > #else
576 >    me1 = atid(atom1)
577 >    me2 = atid(atom2)
578 > #endif
579 >
580 >    if (me1.eq.me2) then
581 >       w0  = StickyMap(me1)%w0
582 >       v0  = StickyMap(me1)%v0
583 >       v0p = StickyMap(me1)%v0p
584 >       rl  = StickyMap(me1)%rl
585 >       ru  = StickyMap(me1)%ru
586 >       rlp = StickyMap(me1)%rlp
587 >       rup = StickyMap(me1)%rup
588 >       rbig = StickyMap(me1)%rbig
589 >    else
590 >       ! This is silly, but if you want 2 sticky types in your
591 >       ! simulation, we'll let you do it with the Lorentz-
592 >       ! Berthelot mixing rules.
593 >       ! (Warning: you'll be SLLLLLLLLLLLLLLLOOOOOOOOOOWWWWWWWWWWW)
594 >       rl   = 0.5_dp * ( StickyMap(me1)%rl + StickyMap(me2)%rl )
595 >       ru   = 0.5_dp * ( StickyMap(me1)%ru + StickyMap(me2)%ru )
596 >       rlp  = 0.5_dp * ( StickyMap(me1)%rlp + StickyMap(me2)%rlp )
597 >       rup  = 0.5_dp * ( StickyMap(me1)%rup + StickyMap(me2)%rup )
598 >       rbig = max(ru, rup)
599 >       w0  = sqrt( StickyMap(me1)%w0   * StickyMap(me2)%w0  )
600 >       v0  = sqrt( StickyMap(me1)%v0   * StickyMap(me2)%v0  )
601 >       v0p = sqrt( StickyMap(me1)%v0p  * StickyMap(me2)%v0p )
602 >    endif
603 >
604 >    if ( rij .LE. rbig ) then
605 >
606 >       rI = 1.0d0/rij
607 >       rI2 = rI*rI
608 >       rI3 = rI2*rI
609 >       rI4 = rI2*rI2
610 >       rI5 = rI3*rI2
611 >       rI6 = rI3*rI3
612 >       rI7 = rI4*rI3
613 >              
614 >       drdx = d(1) * rI
615 >       drdy = d(2) * rI
616 >       drdz = d(3) * rI
617 >
618 > #ifdef IS_MPI
619 >       ! rotate the inter-particle separation into the two different
620 >       ! body-fixed coordinate systems:
621 >
622 >       xi = A_row(1,atom1)*d(1) + A_row(2,atom1)*d(2) + A_row(3,atom1)*d(3)
623 >       yi = A_row(4,atom1)*d(1) + A_row(5,atom1)*d(2) + A_row(6,atom1)*d(3)
624 >       zi = A_row(7,atom1)*d(1) + A_row(8,atom1)*d(2) + A_row(9,atom1)*d(3)
625 >
626 >       ! negative sign because this is the vector from j to i:
627 >
628 >       xj = -(A_Col(1,atom2)*d(1) + A_Col(2,atom2)*d(2) + A_Col(3,atom2)*d(3))
629 >       yj = -(A_Col(4,atom2)*d(1) + A_Col(5,atom2)*d(2) + A_Col(6,atom2)*d(3))
630 >       zj = -(A_Col(7,atom2)*d(1) + A_Col(8,atom2)*d(2) + A_Col(9,atom2)*d(3))
631 > #else
632 >       ! rotate the inter-particle separation into the two different
633 >       ! body-fixed coordinate systems:
634 >
635 >       xi = a(1,atom1)*d(1) + a(2,atom1)*d(2) + a(3,atom1)*d(3)
636 >       yi = a(4,atom1)*d(1) + a(5,atom1)*d(2) + a(6,atom1)*d(3)
637 >       zi = a(7,atom1)*d(1) + a(8,atom1)*d(2) + a(9,atom1)*d(3)
638 >
639 >       ! negative sign because this is the vector from j to i:
640 >
641 >       xj = -(a(1,atom2)*d(1) + a(2,atom2)*d(2) + a(3,atom2)*d(3))
642 >       yj = -(a(4,atom2)*d(1) + a(5,atom2)*d(2) + a(6,atom2)*d(3))
643 >       zj = -(a(7,atom2)*d(1) + a(8,atom2)*d(2) + a(9,atom2)*d(3))
644 > #endif
645 >
646 >       xi2 = xi*xi
647 >       yi2 = yi*yi
648 >       zi2 = zi*zi
649 >       zi3 = zi2*zi
650 >       zi4 = zi2*zi2
651 >       zi5 = zi3*zi2
652 >       xihat = xi*rI
653 >       yihat = yi*rI
654 >       zihat = zi*rI
655        
656 <  end subroutine set_sticky_params
656 >       xj2 = xj*xj
657 >       yj2 = yj*yj
658 >       zj2 = zj*zj
659 >       zj3 = zj2*zj
660 >       zj4 = zj2*zj2
661 >       zj5 = zj3*zj2
662 >       xjhat = xj*rI
663 >       yjhat = yj*rI
664 >       zjhat = zj*rI
665 >      
666 >       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
667 >          
668 >       frac1 = 0.25d0
669 >       frac2 = 0.75d0
670 >      
671 >       wi = 2.0d0*(xi2-yi2)*zi*rI3
672 >       wj = 2.0d0*(xj2-yj2)*zj*rI3
673 >      
674 >       wi2 = wi*wi
675 >       wj2 = wj*wj
676 >
677 >       w = frac1*wi*wi2 + frac2*wi + frac1*wj*wj2 + frac2*wj + v0p
678 >
679 >       vpair = vpair + 0.5d0*(v0*s*w)
680 >      
681 >       if (do_pot) then
682 > #ifdef IS_MPI
683 >         pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw
684 >         pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw
685 > #else
686 >         pot = pot + 0.5d0*(v0*s*w)*sw
687 > #endif  
688 >       endif
689 >
690 >       dwidx = ( 4.0d0*xi*zi*rI3 - 6.0d0*xi*zi*(xi2-yi2)*rI5 )
691 >       dwidy = ( -4.0d0*yi*zi*rI3 - 6.0d0*yi*zi*(xi2-yi2)*rI5 )
692 >       dwidz = ( 2.0d0*(xi2-yi2)*rI3 - 6.0d0*zi2*(xi2-yi2)*rI5 )
693 >      
694 >       dwidx = frac1*3.0d0*wi2*dwidx + frac2*dwidx
695 >       dwidy = frac1*3.0d0*wi2*dwidy + frac2*dwidy
696 >       dwidz = frac1*3.0d0*wi2*dwidz + frac2*dwidz
697 >
698 >       dwjdx = ( 4.0d0*xj*zj*rI3  - 6.0d0*xj*zj*(xj2-yj2)*rI5 )
699 >       dwjdy = ( -4.0d0*yj*zj*rI3  - 6.0d0*yj*zj*(xj2-yj2)*rI5 )
700 >       dwjdz = ( 2.0d0*(xj2-yj2)*rI3  - 6.0d0*zj2*(xj2-yj2)*rI5 )
701 >
702 >       dwjdx = frac1*3.0d0*wj2*dwjdx + frac2*dwjdx
703 >       dwjdy = frac1*3.0d0*wj2*dwjdy + frac2*dwjdy
704 >       dwjdz = frac1*3.0d0*wj2*dwjdz + frac2*dwjdz
705 >      
706 >       dwidux = ( 4.0d0*(yi*zi2 + 0.5d0*yi*(xi2-yi2))*rI3 )
707 >       dwiduy = ( 4.0d0*(xi*zi2 - 0.5d0*xi*(xi2-yi2))*rI3 )
708 >       dwiduz = ( -8.0d0*xi*yi*zi*rI3 )
709 >
710 >       dwidux = frac1*3.0d0*wi2*dwidux + frac2*dwidux
711 >       dwiduy = frac1*3.0d0*wi2*dwiduy + frac2*dwiduy
712 >       dwiduz = frac1*3.0d0*wi2*dwiduz + frac2*dwiduz
713 >
714 >       dwjdux = ( 4.0d0*(yj*zj2 + 0.5d0*yj*(xj2-yj2))*rI3 )
715 >       dwjduy = ( 4.0d0*(xj*zj2 - 0.5d0*xj*(xj2-yj2))*rI3 )
716 >       dwjduz = ( -8.0d0*xj*yj*zj*rI3 )
717 >
718 >       dwjdux = frac1*3.0d0*wj2*dwjdux + frac2*dwjdux
719 >       dwjduy = frac1*3.0d0*wj2*dwjduy + frac2*dwjduy
720 >       dwjduz = frac1*3.0d0*wj2*dwjduz + frac2*dwjduz
721 >
722 >       ! do the torques first since they are easy:
723 >       ! remember that these are still in the body fixed axes
724 >
725 >       txi = 0.5d0*(v0*s*dwidux)*sw
726 >       tyi = 0.5d0*(v0*s*dwiduy)*sw
727 >       tzi = 0.5d0*(v0*s*dwiduz)*sw
728 >
729 >       txj = 0.5d0*(v0*s*dwjdux)*sw
730 >       tyj = 0.5d0*(v0*s*dwjduy)*sw
731 >       tzj = 0.5d0*(v0*s*dwjduz)*sw
732 >
733 >       ! go back to lab frame using transpose of rotation matrix:
734 >
735 > #ifdef IS_MPI
736 >       t_Row(1,atom1) = t_Row(1,atom1) + a_Row(1,atom1)*txi + &
737 >            a_Row(4,atom1)*tyi + a_Row(7,atom1)*tzi
738 >       t_Row(2,atom1) = t_Row(2,atom1) + a_Row(2,atom1)*txi + &
739 >            a_Row(5,atom1)*tyi + a_Row(8,atom1)*tzi
740 >       t_Row(3,atom1) = t_Row(3,atom1) + a_Row(3,atom1)*txi + &
741 >            a_Row(6,atom1)*tyi + a_Row(9,atom1)*tzi
742 >
743 >       t_Col(1,atom2) = t_Col(1,atom2) + a_Col(1,atom2)*txj + &
744 >            a_Col(4,atom2)*tyj + a_Col(7,atom2)*tzj
745 >       t_Col(2,atom2) = t_Col(2,atom2) + a_Col(2,atom2)*txj + &
746 >            a_Col(5,atom2)*tyj + a_Col(8,atom2)*tzj
747 >       t_Col(3,atom2) = t_Col(3,atom2) + a_Col(3,atom2)*txj + &
748 >            a_Col(6,atom2)*tyj + a_Col(9,atom2)*tzj
749 > #else
750 >       t(1,atom1) = t(1,atom1) + a(1,atom1)*txi + a(4,atom1)*tyi + a(7,atom1)*tzi
751 >       t(2,atom1) = t(2,atom1) + a(2,atom1)*txi + a(5,atom1)*tyi + a(8,atom1)*tzi
752 >       t(3,atom1) = t(3,atom1) + a(3,atom1)*txi + a(6,atom1)*tyi + a(9,atom1)*tzi
753 >
754 >       t(1,atom2) = t(1,atom2) + a(1,atom2)*txj + a(4,atom2)*tyj + a(7,atom2)*tzj
755 >       t(2,atom2) = t(2,atom2) + a(2,atom2)*txj + a(5,atom2)*tyj + a(8,atom2)*tzj
756 >       t(3,atom2) = t(3,atom2) + a(3,atom2)*txj + a(6,atom2)*tyj + a(9,atom2)*tzj
757 > #endif    
758 >       ! Now, on to the forces:
759 >
760 >       ! first rotate the i terms back into the lab frame:
761 >
762 >       radcomxi = (v0*s*dwidx)*sw
763 >       radcomyi = (v0*s*dwidy)*sw
764 >       radcomzi = (v0*s*dwidz)*sw
765 >
766 >       radcomxj = (v0*s*dwjdx)*sw
767 >       radcomyj = (v0*s*dwjdy)*sw
768 >       radcomzj = (v0*s*dwjdz)*sw
769 >
770 > #ifdef IS_MPI    
771 >       fxii = a_Row(1,atom1)*(radcomxi) + &
772 >            a_Row(4,atom1)*(radcomyi) + &
773 >            a_Row(7,atom1)*(radcomzi)
774 >       fyii = a_Row(2,atom1)*(radcomxi) + &
775 >            a_Row(5,atom1)*(radcomyi) + &
776 >            a_Row(8,atom1)*(radcomzi)
777 >       fzii = a_Row(3,atom1)*(radcomxi) + &
778 >            a_Row(6,atom1)*(radcomyi) + &
779 >            a_Row(9,atom1)*(radcomzi)
780 >
781 >       fxjj = a_Col(1,atom2)*(radcomxj) + &
782 >            a_Col(4,atom2)*(radcomyj) + &
783 >            a_Col(7,atom2)*(radcomzj)
784 >       fyjj = a_Col(2,atom2)*(radcomxj) + &
785 >            a_Col(5,atom2)*(radcomyj) + &
786 >            a_Col(8,atom2)*(radcomzj)
787 >       fzjj = a_Col(3,atom2)*(radcomxj)+ &
788 >            a_Col(6,atom2)*(radcomyj) + &
789 >            a_Col(9,atom2)*(radcomzj)
790 > #else
791 >       fxii = a(1,atom1)*(radcomxi) + &
792 >            a(4,atom1)*(radcomyi) + &
793 >            a(7,atom1)*(radcomzi)
794 >       fyii = a(2,atom1)*(radcomxi) + &
795 >            a(5,atom1)*(radcomyi) + &
796 >            a(8,atom1)*(radcomzi)
797 >       fzii = a(3,atom1)*(radcomxi) + &
798 >            a(6,atom1)*(radcomyi) + &
799 >            a(9,atom1)*(radcomzi)
800 >
801 >       fxjj = a(1,atom2)*(radcomxj) + &
802 >            a(4,atom2)*(radcomyj) + &
803 >            a(7,atom2)*(radcomzj)
804 >       fyjj = a(2,atom2)*(radcomxj) + &
805 >            a(5,atom2)*(radcomyj) + &
806 >            a(8,atom2)*(radcomzj)
807 >       fzjj = a(3,atom2)*(radcomxj)+ &
808 >            a(6,atom2)*(radcomyj) + &
809 >            a(9,atom2)*(radcomzj)
810 > #endif
811 >
812 >       fxij = -fxii
813 >       fyij = -fyii
814 >       fzij = -fzii
815 >
816 >       fxji = -fxjj
817 >       fyji = -fyjj
818 >       fzji = -fzjj
819 >
820 >       ! now assemble these with the radial-only terms:
821 >
822 >       fxradial = 0.5d0*(v0*dsdr*w*drdx + fxii + fxji)
823 >       fyradial = 0.5d0*(v0*dsdr*w*drdy + fyii + fyji)
824 >       fzradial = 0.5d0*(v0*dsdr*w*drdz + fzii + fzji)
825 >
826 > #ifdef IS_MPI
827 >       f_Row(1,atom1) = f_Row(1,atom1) + fxradial
828 >       f_Row(2,atom1) = f_Row(2,atom1) + fyradial
829 >       f_Row(3,atom1) = f_Row(3,atom1) + fzradial
830 >
831 >       f_Col(1,atom2) = f_Col(1,atom2) - fxradial
832 >       f_Col(2,atom2) = f_Col(2,atom2) - fyradial
833 >       f_Col(3,atom2) = f_Col(3,atom2) - fzradial
834 > #else
835 >       f(1,atom1) = f(1,atom1) + fxradial
836 >       f(2,atom1) = f(2,atom1) + fyradial
837 >       f(3,atom1) = f(3,atom1) + fzradial
838 >
839 >       f(1,atom2) = f(1,atom2) - fxradial
840 >       f(2,atom2) = f(2,atom2) - fyradial
841 >       f(3,atom2) = f(3,atom2) - fzradial
842 > #endif
843 >
844 > #ifdef IS_MPI
845 >       id1 = AtomRowToGlobal(atom1)
846 >       id2 = AtomColToGlobal(atom2)
847 > #else
848 >       id1 = atom1
849 >       id2 = atom2
850 > #endif
851 >
852 >       if (molMembershipList(id1) .ne. molMembershipList(id2)) then
853 >
854 >          fpair(1) = fpair(1) + fxradial
855 >          fpair(2) = fpair(2) + fyradial
856 >          fpair(3) = fpair(3) + fzradial
857 >
858 >       endif
859 >    endif
860 >  end subroutine do_sticky_power_pair
861 >
862 > end module sticky

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