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Comparing trunk/OOPSE/libmdtools/calc_sticky_pair.F90 (file contents):
Revision 611 by gezelter, Tue Jul 15 17:10:50 2003 UTC vs.
Revision 843 by mmeineke, Wed Oct 29 20:41:39 2003 UTC

# Line 9 | Line 9
9   !! @author Matthew Meineke
10   !! @author Christopher Fennel
11   !! @author J. Daniel Gezelter
12 < !! @version $Id: calc_sticky_pair.F90,v 1.10 2003-07-15 17:10:50 gezelter Exp $, $Date: 2003-07-15 17:10:50 $, $Name: not supported by cvs2svn $, $Revision: 1.10 $
12 > !! @version $Id: calc_sticky_pair.F90,v 1.15 2003-10-29 20:41:38 mmeineke Exp $, $Date: 2003-10-29 20:41:38 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $
13  
14   module sticky_pair
15  
# Line 27 | Line 27 | module sticky_pair
27    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
# Line 44 | Line 47 | contains
47      return
48    end subroutine check_sticky_FF
49  
50 <  subroutine set_sticky_params(sticky_w0, sticky_v0)
51 <    real( kind = dp ), intent(in) :: sticky_w0, sticky_v0
50 >  subroutine set_sticky_params(sticky_w0, sticky_v0, sticky_v0p, &
51 >       sticky_rl, sticky_ru, sticky_rlp, sticky_rup)
52 >
53 >    real( kind = dp ), intent(in) :: sticky_w0, sticky_v0, sticky_v0p
54 >    real( kind = dp ), intent(in) :: sticky_rl, sticky_ru
55 >    real( kind = dp ), intent(in) :: sticky_rlp, sticky_rup
56      
57      ! we could pass all 5 parameters if we felt like it...
58      
59      SSD_w0 = sticky_w0
60      SSD_v0 = sticky_v0
61 <    SSD_rl = 2.75_DP
62 <    SSD_ru = 3.35_DP
63 <    SSD_rup = 4.0_DP
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
66 >
67 >    if (SSD_ru .gt. SSD_rup) then
68 >       SSD_rbig = SSD_ru
69 >    else
70 >       SSD_rbig = SSD_rup
71 >    endif
72    
73      sticky_initialized = .true.
74      return
# Line 96 | Line 111 | contains
111      real (kind=dp) :: rijtest, rjitest
112      real (kind=dp) :: radcomxi, radcomyi, radcomzi
113      real (kind=dp) :: radcomxj, radcomyj, radcomzj
114 +    integer :: id1, id2
115  
100 –
116      if (.not.sticky_initialized) then
117         write(*,*) 'Sticky forces not initialized!'
118         return
119      endif
120  
106 –    if ( rij .LE. SSD_rup ) then
121  
122 +    if ( rij .LE. SSD_rbig ) then
123 +
124         r3 = r2*rij
125         r5 = r3*r2
126  
# Line 166 | Line 182 | contains
182  
183         if (do_pot) then
184   #ifdef IS_MPI
185 <          pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp)
186 <          pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp)
185 >          pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
186 >          pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
187   #else
188 <          pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp)
188 >          pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
189   #endif  
190         endif
191  
# Line 211 | Line 227 | contains
227         ! do the torques first since they are easy:
228         ! remember that these are still in the body fixed axes
229  
230 <       txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux)
231 <       tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy)
232 <       tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz)
230 >       txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)
231 >       tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)
232 >       tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)
233  
234 <       txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux)
235 <       tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy)
236 <       tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz)
234 >       txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)
235 >       tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)
236 >       tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)
237  
238         ! go back to lab frame using transpose of rotation matrix:
239  
# Line 248 | Line 264 | contains
264  
265         ! first rotate the i terms back into the lab frame:
266  
267 <       radcomxi = s*dwidx+sp*dwipdx
268 <       radcomyi = s*dwidy+sp*dwipdy
269 <       radcomzi = s*dwidz+sp*dwipdz
267 >       radcomxi = SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx
268 >       radcomyi = SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy
269 >       radcomzi = SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz
270  
271 <       radcomxj = s*dwjdx+sp*dwjpdx
272 <       radcomyj = s*dwjdy+sp*dwjpdy
273 <       radcomzj = s*dwjdz+sp*dwjpdz
271 >       radcomxj = SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx
272 >       radcomyj = SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy
273 >       radcomzj = SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz
274  
275   #ifdef IS_MPI    
276         fxii = a_Row(1,atom1)*(radcomxi) + &
# Line 308 | Line 324 | contains
324  
325         ! now assemble these with the radial-only terms:
326  
327 <       fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji)
328 <       fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji)
329 <       fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji)
327 >       fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji)
328 >       fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji)
329 >       fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji)
330  
331   #ifdef IS_MPI
332         f_Row(1,atom1) = f_Row(1,atom1) + fxradial
# Line 331 | Line 347 | contains
347   #endif
348  
349         if (do_stress) then          
334 –          if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then
350  
351 + #ifdef IS_MPI
352 +          id1 = tagRow(atom1)
353 +          id2 = tagColumn(atom2)
354 + #else
355 +          id1 = atom1
356 +          id2 = atom2
357 + #endif
358 +
359 +          if (molMembershipList(id1) .ne. molMembershipList(id2)) then
360 +
361               ! because the d vector is the rj - ri vector, and
362               ! because fxradial, fyradial, and fzradial are the
363               ! (positive) force on atom i (negative on atom j) we need
# Line 357 | Line 382 | contains
382  
383    !! calculates the switching functions and their derivatives for a given
384    subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr)
385 <          
385 >    
386      real (kind=dp), intent(in) :: r
387      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
388 <
388 >    
389      ! distances must be in angstroms
390      
391      if (r.lt.SSD_rl) then
392         s = 1.0d0
368 –       sp = 1.0d0
393         dsdr = 0.0d0
394 +    elseif (r.gt.SSD_ru) then
395 +       s = 0.0d0
396 +       dsdr = 0.0d0
397 +    else
398 +       s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / &
399 +            ((SSD_ru - SSD_rl)**3)
400 +       dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3)
401 +    endif
402 +
403 +    if (r.lt.SSD_rlp) then
404 +       sp = 1.0d0      
405         dspdr = 0.0d0
406      elseif (r.gt.SSD_rup) then
372 –       s = 0.0d0
407         sp = 0.0d0
374 –       dsdr = 0.0d0
408         dspdr = 0.0d0
409      else
410 <       sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_rup-r)**2) / &
411 <            ((SSD_rup - SSD_rl)**3)
412 <       dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rl)/((SSD_rup - SSD_rl)**3)
380 <      
381 <       if (r.gt.SSD_ru) then
382 <          s = 0.0d0
383 <          dsdr = 0.0d0
384 <       else
385 <          s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / &
386 <               ((SSD_ru - SSD_rl)**3)
387 <          dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3)
388 <       endif
410 >       sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / &
411 >            ((SSD_rup - SSD_rlp)**3)
412 >       dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3)      
413      endif
414      
415      return

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