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Comparing trunk/OOPSE/libmdtools/calc_sticky_pair.F90 (file contents):
Revision 534 by mmeineke, Tue May 13 21:23:41 2003 UTC vs.
Revision 1150 by gezelter, Fri May 7 21:35:05 2004 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 1.9 2003-05-13 21:23:41 mmeineke Exp $, $Date: 2003-05-13 21:23:41 $, $Name: not supported by cvs2svn $, $Revision: 1.9 $
12 > !! @version $Id: calc_sticky_pair.F90,v 1.17 2004-05-07 21:35:04 gezelter Exp $, $Date: 2004-05-07 21:35:04 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $
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
75    end subroutine set_sticky_params
76  
77 <  subroutine do_sticky_pair(atom1, atom2, d, rij, r2, A, pot, f, t, &
77 >  subroutine do_sticky_pair(atom1, atom2, d, rij, r2, sw, vpair, pot, A,f, t, &
78         do_pot, do_stress)
79  
80      !! This routine does only the sticky portion of the SSD potential
# Line 74 | Line 89 | contains
89      integer, intent(in) :: atom1, atom2
90      real (kind=dp), intent(inout) :: rij, r2
91      real (kind=dp), dimension(3), intent(in) :: d
92 <    real (kind=dp) :: pot
93 <    real (kind=dp), dimension(9,getNlocal()) :: A
94 <    real (kind=dp), dimension(3,getNlocal()) :: f
95 <    real (kind=dp), dimension(3,getNlocal()) :: t
92 >    real (kind=dp) :: pot, vpair, sw
93 >    real (kind=dp), dimension(9,nLocal) :: A
94 >    real (kind=dp), dimension(3,nLocal) :: f
95 >    real (kind=dp), dimension(3,nLocal) :: t
96      logical, intent(in) :: do_pot, do_stress
97  
98      real (kind=dp) :: xi, yi, zi, xj, yj, zj, xi2, yi2, zi2, xj2, yj2, zj2
# 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 164 | Line 180 | contains
180         wjp = zjf*zjf*zjs*zjs - SSD_w0
181         wp = wip + wjp
182  
183 +       vpair = vpair + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)
184         if (do_pot) then
185   #ifdef IS_MPI
186 <          pot_row(atom1) = pot_row(atom1) + 0.25d0*SSD_v0*(s*w + sp*wp)
187 <          pot_col(atom2) = pot_col(atom2) + 0.25d0*SSD_v0*(s*w + sp*wp)
186 >          pot_row(atom1) = pot_row(atom1) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
187 >          pot_col(atom2) = pot_col(atom2) + 0.25d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
188   #else
189 <          pot = pot + 0.5d0*SSD_v0*(s*w + sp*wp)
189 >          pot = pot + 0.5d0*(SSD_v0*s*w + SSD_v0p*sp*wp)*sw
190   #endif  
191         endif
192  
# Line 211 | Line 228 | contains
228         ! do the torques first since they are easy:
229         ! remember that these are still in the body fixed axes
230  
231 <       txi = 0.5d0*SSD_v0*(s*dwidux + sp*dwipdux)
232 <       tyi = 0.5d0*SSD_v0*(s*dwiduy + sp*dwipduy)
233 <       tzi = 0.5d0*SSD_v0*(s*dwiduz + sp*dwipduz)
231 >       txi = 0.5d0*(SSD_v0*s*dwidux + SSD_v0p*sp*dwipdux)*sw
232 >       tyi = 0.5d0*(SSD_v0*s*dwiduy + SSD_v0p*sp*dwipduy)*sw
233 >       tzi = 0.5d0*(SSD_v0*s*dwiduz + SSD_v0p*sp*dwipduz)*sw
234  
235 <       txj = 0.5d0*SSD_v0*(s*dwjdux + sp*dwjpdux)
236 <       tyj = 0.5d0*SSD_v0*(s*dwjduy + sp*dwjpduy)
237 <       tzj = 0.5d0*SSD_v0*(s*dwjduz + sp*dwjpduz)
235 >       txj = 0.5d0*(SSD_v0*s*dwjdux + SSD_v0p*sp*dwjpdux)*sw
236 >       tyj = 0.5d0*(SSD_v0*s*dwjduy + SSD_v0p*sp*dwjpduy)*sw
237 >       tzj = 0.5d0*(SSD_v0*s*dwjduz + SSD_v0p*sp*dwjpduz)*sw
238  
239         ! go back to lab frame using transpose of rotation matrix:
240  
# Line 248 | Line 265 | contains
265  
266         ! first rotate the i terms back into the lab frame:
267  
268 <       radcomxi = s*dwidx+sp*dwipdx
269 <       radcomyi = s*dwidy+sp*dwipdy
270 <       radcomzi = s*dwidz+sp*dwipdz
268 >       radcomxi = (SSD_v0*s*dwidx+SSD_v0p*sp*dwipdx)*sw
269 >       radcomyi = (SSD_v0*s*dwidy+SSD_v0p*sp*dwipdy)*sw
270 >       radcomzi = (SSD_v0*s*dwidz+SSD_v0p*sp*dwipdz)*sw
271  
272 <       radcomxj = s*dwjdx+sp*dwjpdx
273 <       radcomyj = s*dwjdy+sp*dwjpdy
274 <       radcomzj = s*dwjdz+sp*dwjpdz
272 >       radcomxj = (SSD_v0*s*dwjdx+SSD_v0p*sp*dwjpdx)*sw
273 >       radcomyj = (SSD_v0*s*dwjdy+SSD_v0p*sp*dwjpdy)*sw
274 >       radcomzj = (SSD_v0*s*dwjdz+SSD_v0p*sp*dwjpdz)*sw
275  
276   #ifdef IS_MPI    
277         fxii = a_Row(1,atom1)*(radcomxi) + &
# Line 308 | Line 325 | contains
325  
326         ! now assemble these with the radial-only terms:
327  
328 <       fxradial = 0.5d0*SSD_v0*(dsdr*drdx*w + dspdr*drdx*wp + fxii + fxji)
329 <       fyradial = 0.5d0*SSD_v0*(dsdr*drdy*w + dspdr*drdy*wp + fyii + fyji)
330 <       fzradial = 0.5d0*SSD_v0*(dsdr*drdz*w + dspdr*drdz*wp + fzii + fzji)
328 >       fxradial = 0.5d0*(SSD_v0*dsdr*drdx*w + SSD_v0p*dspdr*drdx*wp + fxii + fxji)
329 >       fyradial = 0.5d0*(SSD_v0*dsdr*drdy*w + SSD_v0p*dspdr*drdy*wp + fyii + fyji)
330 >       fzradial = 0.5d0*(SSD_v0*dsdr*drdz*w + SSD_v0p*dspdr*drdz*wp + fzii + fzji)
331  
332   #ifdef IS_MPI
333         f_Row(1,atom1) = f_Row(1,atom1) + fxradial
# Line 331 | Line 348 | contains
348   #endif
349  
350         if (do_stress) then          
351 <          if (molMembershipList(atom1) .ne. molMembershipList(atom2)) then
352 <             tau_Temp(1) = tau_Temp(1) + fxradial * d(1)
353 <             tau_Temp(2) = tau_Temp(2) + fxradial * d(2)
354 <             tau_Temp(3) = tau_Temp(3) + fxradial * d(3)
355 <             tau_Temp(4) = tau_Temp(4) + fyradial * d(1)
356 <             tau_Temp(5) = tau_Temp(5) + fyradial * d(2)
357 <             tau_Temp(6) = tau_Temp(6) + fyradial * d(3)
358 <             tau_Temp(7) = tau_Temp(7) + fzradial * d(1)
359 <             tau_Temp(8) = tau_Temp(8) + fzradial * d(2)
360 <             tau_Temp(9) = tau_Temp(9) + fzradial * d(3)
351 >
352 > #ifdef IS_MPI
353 >          id1 = tagRow(atom1)
354 >          id2 = tagColumn(atom2)
355 > #else
356 >          id1 = atom1
357 >          id2 = atom2
358 > #endif
359 >
360 >          if (molMembershipList(id1) .ne. molMembershipList(id2)) then
361 >
362 >             ! because the d vector is the rj - ri vector, and
363 >             ! because fxradial, fyradial, and fzradial are the
364 >             ! (positive) force on atom i (negative on atom j) we need
365 >             ! a negative sign here:
366 >
367 >             tau_Temp(1) = tau_Temp(1) - d(1) * fxradial
368 >             tau_Temp(2) = tau_Temp(2) - d(1) * fyradial
369 >             tau_Temp(3) = tau_Temp(3) - d(1) * fzradial
370 >             tau_Temp(4) = tau_Temp(4) - d(2) * fxradial
371 >             tau_Temp(5) = tau_Temp(5) - d(2) * fyradial
372 >             tau_Temp(6) = tau_Temp(6) - d(2) * fzradial
373 >             tau_Temp(7) = tau_Temp(7) - d(3) * fxradial
374 >             tau_Temp(8) = tau_Temp(8) - d(3) * fyradial
375 >             tau_Temp(9) = tau_Temp(9) - d(3) * fzradial
376 >
377               virial_Temp = virial_Temp + (tau_Temp(1) + tau_Temp(5) + tau_Temp(9))
378            endif
379         endif
# Line 350 | Line 383 | contains
383  
384    !! calculates the switching functions and their derivatives for a given
385    subroutine calc_sw_fnc(r, s, sp, dsdr, dspdr)
386 <          
386 >    
387      real (kind=dp), intent(in) :: r
388      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
389 <
389 >    
390      ! distances must be in angstroms
391      
392      if (r.lt.SSD_rl) then
393         s = 1.0d0
361 –       sp = 1.0d0
394         dsdr = 0.0d0
395 +    elseif (r.gt.SSD_ru) then
396 +       s = 0.0d0
397 +       dsdr = 0.0d0
398 +    else
399 +       s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / &
400 +            ((SSD_ru - SSD_rl)**3)
401 +       dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3)
402 +    endif
403 +
404 +    if (r.lt.SSD_rlp) then
405 +       sp = 1.0d0      
406         dspdr = 0.0d0
407      elseif (r.gt.SSD_rup) then
365 –       s = 0.0d0
408         sp = 0.0d0
367 –       dsdr = 0.0d0
409         dspdr = 0.0d0
410      else
411 <       sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_rup-r)**2) / &
412 <            ((SSD_rup - SSD_rl)**3)
413 <       dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rl)/((SSD_rup - SSD_rl)**3)
373 <      
374 <       if (r.gt.SSD_ru) then
375 <          s = 0.0d0
376 <          dsdr = 0.0d0
377 <       else
378 <          s = ((SSD_ru + 2.0d0*r - 3.0d0*SSD_rl) * (SSD_ru-r)**2) / &
379 <               ((SSD_ru - SSD_rl)**3)
380 <          dsdr = 6.0d0*(r-SSD_ru)*(r-SSD_rl)/((SSD_ru - SSD_rl)**3)
381 <       endif
411 >       sp = ((SSD_rup + 2.0d0*r - 3.0d0*SSD_rlp) * (SSD_rup-r)**2) / &
412 >            ((SSD_rup - SSD_rlp)**3)
413 >       dspdr = 6.0d0*(r-SSD_rup)*(r-SSD_rlp)/((SSD_rup - SSD_rlp)**3)      
414      endif
415      
416      return

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