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Comparing trunk/OOPSE-4/src/UseTheForce/DarkSide/sticky.F90 (file contents):
Revision 2355 by chuckv, Wed Oct 12 18:59:16 2005 UTC vs.
Revision 2723 by chrisfen, Thu Apr 20 21:02:00 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 1.15 2005-10-12 18:59:16 chuckv Exp $, $Date: 2005-10-12 18:59:16 $, $Name: not supported by cvs2svn $, $Revision: 1.15 $
53 > !! @version $Id: sticky.F90,v 1.19 2006-04-20 21:02:00 chrisfen Exp $, $Date: 2006-04-20 21:02:00 $, $Name: not supported by cvs2svn $, $Revision: 1.19 $
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
# Line 86 | 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  
94    type(StickyList), dimension(:),allocatable :: StickyMap
95 +  logical, save :: hasStickyMap = .false.
96  
97   contains
98  
# Line 99 | 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  
# Line 147 | Line 152 | contains
152      else
153         StickyMap(myATID)%rbig = StickyMap(myATID)%rup
154      endif
155 +
156 +    ! build the 2 cubic splines for the sticky switching functions
157 +
158 +    rCubVals(1) = rl
159 +    rCubVals(2) = ru
160 +    sCubVals(1) = 1.0d0
161 +    sCubVals(2) = 0.0d0      
162 +    call newSpline(StickyMap(myATID)%stickySpline, rCubVals, sCubVals, .true.)
163 +    rpCubVals(1) = rlp
164 +    rpCubVals(2) = rup
165 +    spCubVals(1) = 1.0d0
166 +    spCubVals(2) = 0.0d0      
167 +    call newSpline(StickyMap(myATID)%stickySplineP,rpCubVals,spCubVals,.true.)
168  
169 +    hasStickyMap = .true.
170 +
171      return
172    end subroutine newStickyType
173  
# Line 205 | 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  
210 –    if (.not.allocated(StickyMap)) then
211 –       call handleError("sticky", "no StickyMap was present before first call of do_sticky_pair!")
212 –       return
213 –    end if
214 –
230   #ifdef IS_MPI
231      me1 = atid_Row(atom1)
232      me2 = atid_Col(atom2)
# Line 289 | Line 304 | contains
304         yj2 = yj*yj
305         zj2 = zj*zj
306  
292 –       call calc_sw_fnc(rij, rl, ru, rlp, rup, s, sp, dsdr, dspdr)
307  
308 +       ! calculate the switching info. from the splines
309 +       if (me1.eq.me2) then
310 +          s = 0.0d0
311 +          dsdr = 0.0d0
312 +          sp = 0.0d0
313 +          dspdr = 0.0d0
314 +          
315 +          if (rij.lt.ru) then
316 +             if (rij.lt.rl) then
317 +                s = 1.0d0
318 +                dsdr = 0.0d0
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*(2.0d0 * StickyMap(me1)%stickySpline%c(1) + &
326 +                     3.0d0 * dx * StickyMap(me1)%stickySpline%d(1))
327 +             endif
328 +          endif
329 +          if (rij.lt.rup) then
330 +             if (rij.lt.rlp) then
331 +                sp = 1.0d0
332 +                dspdr = 0.0d0
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*(2.0d0 * StickyMap(me1)%stickySplineP%c(1) + &
340 +                     3.0d0 * 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 = 2.0d0*(xi2-yi2)*zi / r3
350         wj = 2.0d0*(xj2-yj2)*zj / r3
351         w = wi+wj
# Line 308 | Line 363 | contains
363         vpair = vpair + 0.5d0*(v0*s*w + v0p*sp*wp)
364         if (do_pot) then
365   #ifdef IS_MPI
366 <          pot_row(STICKY_POT,atom1) = pot_row(STICKY_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
367 <          pot_col(STICKY_POT,atom2) = pot_col(STICKY_POT,atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
366 >          pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
367 >          pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25d0*(v0*s*w + v0p*sp*wp)*sw
368   #else
369            pot = pot + 0.5d0*(v0*s*w + v0p*sp*wp)*sw
370   #endif  
# Line 497 | Line 552 | contains
552      real (kind=dp), intent(inout) :: s, sp, dsdr, dspdr
553  
554      ! distances must be in angstroms
555 <
556 <    if (r.lt.rl) then
557 <       s = 1.0d0
558 <       dsdr = 0.0d0
559 <    elseif (r.gt.ru) then
560 <       s = 0.0d0
561 <       dsdr = 0.0d0
562 <    else
563 <       s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / &
564 <            ((ru - rl)**3)
565 <       dsdr = 6.0d0*(r-ru)*(r-rl)/((ru - rl)**3)
555 >    s = 0.0d0
556 >    dsdr = 0.0d0
557 >    sp = 0.0d0
558 >    dspdr = 0.0d0
559 >    
560 >    if (r.lt.ru) then
561 >       if (r.lt.rl) then
562 >          s = 1.0d0
563 >          dsdr = 0.0d0
564 >       else
565 >          s = ((ru + 2.0d0*r - 3.0d0*rl) * (ru-r)**2) / &
566 >               ((ru - rl)**3)
567 >          dsdr = 6.0d0*(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)
522 <       dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3)      
571 >    if (r.lt.rup) then
572 >       if (r.lt.rlp) then
573 >          sp = 1.0d0      
574 >          dspdr = 0.0d0
575 >       else
576 >          sp = ((rup + 2.0d0*r - 3.0d0*rlp) * (rup-r)**2) / &
577 >               ((rup - rlp)**3)
578 >          dspdr = 6.0d0*(r-rup)*(r-rlp)/((rup - rlp)**3)      
579 >       endif
580      endif
581  
582      return
# Line 682 | Line 739 | contains
739        
740         if (do_pot) then
741   #ifdef IS_MPI
742 <         pot_row(atom1) = pot_row(atom1) + 0.25d0*(v0*s*w)*sw
743 <         pot_col(atom2) = pot_col(atom2) + 0.25d0*(v0*s*w)*sw
742 >         pot_row(HB_POT,atom1) = pot_row(HB_POT,atom1) + 0.25d0*(v0*s*w)*sw
743 >         pot_col(HB_POT,atom2) = pot_col(HB_POT,atom2) + 0.25d0*(v0*s*w)*sw
744   #else
745           pot = pot + 0.5d0*(v0*s*w)*sw
746   #endif  

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