ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/trunk/OOPSE-2.0/src/UseTheForce/doForces.F90
(Generate patch)

Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2273 by gezelter, Thu Aug 11 21:04:03 2005 UTC vs.
Revision 2279 by chrisfen, Tue Aug 30 18:23:50 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.29 2005-08-11 21:04:03 gezelter Exp $, $Date: 2005-08-11 21:04:03 $, $Name: not supported by cvs2svn $, $Revision: 1.29 $
48 > !! @version $Id: doForces.F90,v 1.33 2005-08-30 18:23:29 chrisfen Exp $, $Date: 2005-08-30 18:23:29 $, $Name: not supported by cvs2svn $, $Revision: 1.33 $
49  
50  
51   module doForces
# Line 99 | Line 99 | module doForces
99    logical, save :: SIM_requires_prepair_calc
100    logical, save :: SIM_uses_PBC
101  
102 +  integer, save :: corrMethod
103 +
104    public :: init_FF
105    public :: setDefaultCutoffs
106    public :: do_force_loop
107    public :: createInteractionHash
108    public :: createGtypeCutoffMap
109 +  public :: getStickyCut
110 +  public :: getStickyPowerCut
111 +  public :: getGayBerneCut
112 +  public :: getEAMCut
113 +  public :: getShapeCut
114  
115   #ifdef PROFILE
116    public :: getforcetime
# Line 152 | Line 159 | contains
159      logical :: j_is_GB
160      logical :: j_is_EAM
161      logical :: j_is_Shape
162 <    
162 >    real(kind=dp) :: myRcut
163 >
164      status = 0  
165  
166      if (.not. associated(atypes)) then
# Line 237 | Line 245 | contains
245      haveInteractionHash = .true.
246    end subroutine createInteractionHash
247  
248 <  subroutine createGtypeCutoffMap()
248 >  subroutine createGtypeCutoffMap(stat)
249  
250 +    integer, intent(out), optional :: stat
251      logical :: i_is_LJ
252      logical :: i_is_Elect
253      logical :: i_is_Sticky
# Line 247 | Line 256 | contains
256      logical :: i_is_EAM
257      logical :: i_is_Shape
258  
259 <    integer :: myStatus, nAtypes
259 >    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
260 >    integer :: n_in_i
261 >    real(kind=dp):: thisSigma, bigSigma, thisRcut
262 >    real(kind=dp) :: biggestAtypeCutoff
263  
264      stat = 0
265      if (.not. haveInteractionHash) then
# Line 260 | Line 272 | contains
272      endif
273  
274      nAtypes = getSize(atypes)
275 <
275 >    
276      do i = 1, nAtypes
277 <       call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
278 <       call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
279 <       call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
280 <       call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
281 <       call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
282 <       call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
283 <       call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
284 <      
285 <       if (i_is_LJ) then
286 <          thisCut = getSigma(i) * DEFAULT_SIGMA_MULTIPLIER
287 <          if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
288 <       endif
289 <       if (i_is_Elect) then
290 <          thisCut =
291 <    
292 <
293 <
277 >       if (SimHasAtype(i)) then          
278 >          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
279 >          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
280 >          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
281 >          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
282 >          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
283 >          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
284 >          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
285 >          
286 >          if (i_is_LJ) then
287 >             thisRcut = getSigma(i) * 2.5_dp
288 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
289 >          endif
290 >          if (i_is_Elect) then
291 >             thisRcut = defaultRcut
292 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
293 >          endif
294 >          if (i_is_Sticky) then
295 >             thisRcut = getStickyCut(i)
296 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
297 >          endif
298 >          if (i_is_StickyP) then
299 >             thisRcut = getStickyPowerCut(i)
300 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
301 >          endif
302 >          if (i_is_GB) then
303 >             thisRcut = getGayBerneCut(i)
304 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
305 >          endif
306 >          if (i_is_EAM) then
307 >             thisRcut = getEAMCut(i)
308 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
309 >          endif
310 >          if (i_is_Shape) then
311 >             thisRcut = getShapeCut(i)
312 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
313 >          endif
314 >          
315 >          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
316 >             biggestAtypeCutoff = atypeMaxCutoff(i)
317 >          endif
318 >       endif
319 >    enddo
320  
321 +    istart = 1
322 + #ifdef IS_MPI
323 +    iend = nGroupsInRow
324 + #else
325 +    iend = nGroups
326 + #endif
327 +    outer: do i = istart, iend
328 +      
329 +       n_in_i = groupStartRow(i+1) - groupStartRow(i)
330 +      
331 + #ifdef IS_MPI
332 +       jstart = 1
333 +       jend = nGroupsInCol
334 + #else
335 +       jstart = i+1
336 +       jend = nGroups
337 + #endif
338 +      
339 +      
340 +      
341 +      
342 +      
343 +      
344 +    enddo outer        
345 +    
346       haveGtypeCutoffMap = .true.
347     end subroutine createGtypeCutoffMap
348 <
348 >
349     subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
350       real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
351       integer, intent(in) :: cutPolicy
# Line 299 | Line 362 | contains
362       cutoffPolicy = cutPolicy
363       call createGtypeCutoffMap()
364  
365 <   end subroutine setDefaultCutoffs
365 >   end subroutine setCutoffPolicy
366      
367      
368    subroutine setSimVariables()
# Line 375 | Line 438 | contains
438    end subroutine doReadyCheck
439  
440  
441 <  subroutine init_FF(use_RF_c, thisStat)
441 >  subroutine init_FF(use_RF_c, use_UW_c, use_DW_c, thisStat)
442  
443      logical, intent(in) :: use_RF_c
444 <
444 >    logical, intent(in) :: use_UW_c
445 >    logical, intent(in) :: use_DW_c
446      integer, intent(out) :: thisStat  
447      integer :: my_status, nMatches
448 +    integer :: corrMethod
449      integer, pointer :: MatchList(:) => null()
450      real(kind=dp) :: rcut, rrf, rt, dielect
451  
# Line 390 | Line 455 | contains
455      !! Fortran's version of a cast:
456      FF_uses_RF = use_RF_c
457  
458 +    !! set the electrostatic correction method
459 +    if (use_UW_c .eq. .true.) then
460 +       corrMethod = 1
461 +    elseif (use_DW_c .eq. .true.) then
462 +       corrMethod = 2
463 +    else
464 +       corrMethod = 0
465 +    endif
466 +    
467      !! init_FF is called *after* all of the atom types have been
468      !! defined in atype_module using the new_atype subroutine.
469      !!
# Line 609 | Line 683 | contains
683   #endif
684         outer: do i = istart, iend
685  
612 – #ifdef IS_MPI
613 –             me_i = atid_row(i)
614 – #else
615 –             me_i = atid(i)
616 – #endif
617 –
686            if (update_nlist) point(i) = nlist + 1
687  
688            n_in_i = groupStartRow(i+1) - groupStartRow(i)
# Line 960 | Line 1028 | contains
1028  
1029      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1030         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031 <            pot, eFrame, f, t, do_pot)
1031 >            pot, eFrame, f, t, do_pot, corrMethod)
1032  
1033         if (FF_uses_RF .and. SIM_uses_RF) then
1034  

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines