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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2275 by gezelter, Fri Aug 26 16:36:16 2005 UTC vs.
Revision 2323 by chuckv, Fri Sep 23 20:31:02 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.31 2005-08-26 16:36:16 gezelter Exp $, $Date: 2005-08-26 16:36:16 $, $Name: not supported by cvs2svn $, $Revision: 1.31 $
48 > !! @version $Id: doForces.F90,v 1.49 2005-09-23 20:31:02 chuckv Exp $, $Date: 2005-09-23 20:31:02 $, $Name: not supported by cvs2svn $, $Revision: 1.49 $
49  
50  
51   module doForces
# Line 58 | Line 58 | module doForces
58    use lj
59    use sticky
60    use electrostatic_module
61 <  use reaction_field
61 >  use reaction_field_module
62    use gb_pair
63    use shapes
64    use vector_class
# Line 75 | Line 75 | module doForces
75   #include "UseTheForce/fSwitchingFunction.h"
76   #include "UseTheForce/fCutoffPolicy.h"
77   #include "UseTheForce/DarkSide/fInteractionMap.h"
78 + #include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
79  
80  
81    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
# Line 85 | Line 86 | module doForces
86    logical, save :: haveSaneForceField = .false.
87    logical, save :: haveInteractionHash = .false.
88    logical, save :: haveGtypeCutoffMap = .false.
89 +  logical, save :: haveDefaultCutoffs = .false.
90 +  logical, save :: haveRlist = .false.
91  
92    logical, save :: FF_uses_DirectionalAtoms
93    logical, save :: FF_uses_Dipoles
94    logical, save :: FF_uses_GayBerne
95    logical, save :: FF_uses_EAM
93 –  logical, save :: FF_uses_RF
96  
97    logical, save :: SIM_uses_DirectionalAtoms
98    logical, save :: SIM_uses_EAM
97 –  logical, save :: SIM_uses_RF
99    logical, save :: SIM_requires_postpair_calc
100    logical, save :: SIM_requires_prepair_calc
101    logical, save :: SIM_uses_PBC
102  
103 +  integer, save :: electrostaticSummationMethod
104 +
105    public :: init_FF
106    public :: setDefaultCutoffs
107    public :: do_force_loop
108    public :: createInteractionHash
109    public :: createGtypeCutoffMap
110 +  public :: getStickyCut
111 +  public :: getStickyPowerCut
112 +  public :: getGayBerneCut
113 +  public :: getEAMCut
114 +  public :: getShapeCut
115  
116   #ifdef PROFILE
117    public :: getforcetime
# Line 128 | Line 136 | module doForces
136  
137    integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
138    real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
139 +  real(kind=dp),save :: listSkin
140    
141   contains
142  
# Line 248 | Line 257 | contains
257      logical :: i_is_GB
258      logical :: i_is_EAM
259      logical :: i_is_Shape
260 +    logical :: GtypeFound
261  
262      integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
263 <    integer :: n_in_i
264 <    real(kind=dp):: thisSigma, bigSigma, thisRcut
263 >    integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
264 >    integer :: nGroupsInRow
265 >    real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
266      real(kind=dp) :: biggestAtypeCutoff
267  
268      stat = 0
# Line 263 | Line 274 | contains
274            return
275         endif
276      endif
277 <
277 > #ifdef IS_MPI
278 >    nGroupsInRow = getNgroupsInRow(plan_group_row)
279 > #endif
280      nAtypes = getSize(atypes)
281 <    
281 > ! Set all of the initial cutoffs to zero.
282 >    atypeMaxCutoff = 0.0_dp
283      do i = 1, nAtypes
284 <       if (SimHasAtype(i)) then          
284 >       if (SimHasAtype(i)) then    
285            call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
286            call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
287            call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
# Line 276 | Line 290 | contains
290            call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
291            call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
292            
293 <          if (i_is_LJ) then
294 <             thisRcut = getSigma(i) * 2.5_dp
295 <             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
296 <          endif
297 <          if (i_is_Elect) then
298 <             thisRcut = defaultRcut
299 <             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
300 <          endif
301 <          if (i_is_Sticky) then
302 <             thisRcut = getStickyCut(i)
303 <             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
304 <          endif
305 <          if (i_is_StickyP) then
306 <             thisRcut = getStickyPowerCut(i)
307 <             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308 <          endif
309 <          if (i_is_GB) then
310 <             thisRcut = getGayBerneCut(i)
311 <             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312 <          endif
313 <          if (i_is_EAM) then
314 <             thisRcut = getEAMCut(i)
315 <             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316 <          endif
317 <          if (i_is_Shape) then
318 <             thisRcut = getShapeCut(i)
319 <             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
293 >
294 >          if (haveDefaultCutoffs) then
295 >             atypeMaxCutoff(i) = defaultRcut
296 >          else
297 >             if (i_is_LJ) then          
298 >                thisRcut = getSigma(i) * 2.5_dp
299 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
300 >             endif
301 >             if (i_is_Elect) then
302 >                thisRcut = defaultRcut
303 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
304 >             endif
305 >             if (i_is_Sticky) then
306 >                thisRcut = getStickyCut(i)
307 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
308 >             endif
309 >             if (i_is_StickyP) then
310 >                thisRcut = getStickyPowerCut(i)
311 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
312 >             endif
313 >             if (i_is_GB) then
314 >                thisRcut = getGayBerneCut(i)
315 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
316 >             endif
317 >             if (i_is_EAM) then
318 >                thisRcut = getEAMCut(i)
319 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
320 >             endif
321 >             if (i_is_Shape) then
322 >                thisRcut = getShapeCut(i)
323 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
324 >             endif
325            endif
326            
327 +          
328            if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
329               biggestAtypeCutoff = atypeMaxCutoff(i)
330            endif
331 +
332         endif
333      enddo
334 <
334 >  
335 >    nGroupTypes = 0
336 >    
337      istart = 1
338   #ifdef IS_MPI
339      iend = nGroupsInRow
340   #else
341      iend = nGroups
342   #endif
343 <    outer: do i = istart, iend
344 <      
343 >    
344 >    !! allocate the groupToGtype and gtypeMaxCutoff here.
345 >    if(.not.allocated(groupToGtype)) then
346 >       allocate(groupToGtype(iend))
347 >       allocate(groupMaxCutoff(iend))
348 >       allocate(gtypeMaxCutoff(iend))
349 >       groupMaxCutoff = 0.0_dp
350 >       gtypeMaxCutoff = 0.0_dp
351 >    endif
352 >    !! first we do a single loop over the cutoff groups to find the
353 >    !! largest cutoff for any atypes present in this group.  We also
354 >    !! create gtypes at this point.
355 >    
356 >    tol = 1.0d-6
357 >    
358 >    do i = istart, iend      
359         n_in_i = groupStartRow(i+1) - groupStartRow(i)
360 <      
360 >       groupMaxCutoff(i) = 0.0_dp
361 >       do ia = groupStartRow(i), groupStartRow(i+1)-1
362 >          atom1 = groupListRow(ia)
363   #ifdef IS_MPI
364 <       jstart = 1
326 <       jend = nGroupsInCol
364 >          me_i = atid_row(atom1)
365   #else
366 <       jstart = i+1
367 <       jend = nGroups
368 < #endif
369 <      
370 <      
371 <      
372 <      
373 <      
374 <      
375 <    enddo outer        
366 >          me_i = atid(atom1)
367 > #endif          
368 >          if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
369 >             groupMaxCutoff(i)=atypeMaxCutoff(me_i)
370 >          endif          
371 >       enddo
372 >
373 >       if (nGroupTypes.eq.0) then
374 >          nGroupTypes = nGroupTypes + 1
375 >          gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
376 >          groupToGtype(i) = nGroupTypes
377 >       else
378 >          GtypeFound = .false.
379 >          do g = 1, nGroupTypes
380 >             if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
381 >                groupToGtype(i) = g
382 >                GtypeFound = .true.
383 >             endif
384 >          enddo
385 >          if (.not.GtypeFound) then            
386 >             nGroupTypes = nGroupTypes + 1
387 >             gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
388 >             groupToGtype(i) = nGroupTypes
389 >          endif
390 >       endif
391 >    enddo    
392 >
393 >    !! allocate the gtypeCutoffMap here.
394 >    allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
395 >    !! then we do a double loop over all the group TYPES to find the cutoff
396 >    !! map between groups of two types
397      
398 <     haveGtypeCutoffMap = .true.
398 >    do i = 1, nGroupTypes
399 >       do j = 1, nGroupTypes
400 >      
401 >          select case(cutoffPolicy)
402 >          case(TRADITIONAL_CUTOFF_POLICY)
403 >             thisRcut = maxval(gtypeMaxCutoff)
404 >          case(MIX_CUTOFF_POLICY)
405 >             thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
406 >          case(MAX_CUTOFF_POLICY)
407 >             thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
408 >          case default
409 >             call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
410 >             return
411 >          end select
412 >          gtypeCutoffMap(i,j)%rcut = thisRcut
413 >          gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
414 >          skin = defaultRlist - defaultRcut
415 >          listSkin = skin ! set neighbor list skin thickness
416 >          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
417 >
418 >          ! sanity check
419 >
420 >          if (haveDefaultCutoffs) then
421 >             if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
422 >                call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
423 >             endif
424 >          endif
425 >       enddo
426 >    enddo
427 >
428 >    haveGtypeCutoffMap = .true.
429     end subroutine createGtypeCutoffMap
430 <
430 >
431     subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
432       real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
433       integer, intent(in) :: cutPolicy
# Line 347 | Line 436 | contains
436       defaultRsw = defRsw
437       defaultRlist = defRlist
438       cutoffPolicy = cutPolicy
439 +
440 +     haveDefaultCutoffs = .true.
441     end subroutine setDefaultCutoffs
442  
443     subroutine setCutoffPolicy(cutPolicy)
# Line 354 | Line 445 | contains
445       integer, intent(in) :: cutPolicy
446       cutoffPolicy = cutPolicy
447       call createGtypeCutoffMap()
357 –
448     end subroutine setCutoffPolicy
449      
450      
451    subroutine setSimVariables()
452      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
453      SIM_uses_EAM = SimUsesEAM()
364 –    SIM_uses_RF = SimUsesRF()
454      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
455      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
456      SIM_uses_PBC = SimUsesPBC()
# Line 402 | Line 491 | contains
491         call setSimVariables()
492      endif
493  
494 <    if (.not. haveRlist) then
495 <       write(default_error, *) 'rList has not been set in doForces!'
496 <       error = -1
497 <       return
498 <    endif
494 >  !  if (.not. haveRlist) then
495 >  !     write(default_error, *) 'rList has not been set in doForces!'
496 >  !     error = -1
497 >  !     return
498 >  !  endif
499  
500      if (.not. haveNeighborList) then
501         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 431 | Line 520 | contains
520    end subroutine doReadyCheck
521  
522  
523 <  subroutine init_FF(use_RF_c, thisStat)
435 <
436 <    logical, intent(in) :: use_RF_c
523 >  subroutine init_FF(thisESM, thisStat)
524  
525 +    integer, intent(in) :: thisESM
526      integer, intent(out) :: thisStat  
527      integer :: my_status, nMatches
528      integer, pointer :: MatchList(:) => null()
# Line 443 | Line 531 | contains
531      !! assume things are copacetic, unless they aren't
532      thisStat = 0
533  
534 <    !! Fortran's version of a cast:
447 <    FF_uses_RF = use_RF_c
534 >    electrostaticSummationMethod = thisESM
535  
536      !! init_FF is called *after* all of the atom types have been
537      !! defined in atype_module using the new_atype subroutine.
# Line 475 | Line 562 | contains
562  
563      haveSaneForceField = .true.
564  
565 <    !! check to make sure the FF_uses_RF setting makes sense
565 >    !! check to make sure the reaction field setting makes sense
566  
567      if (FF_uses_Dipoles) then
568 <       if (FF_uses_RF) then
568 >       if (electrostaticSummationMethod == REACTION_FIELD) then
569            dielect = getDielect()
570            call initialize_rf(dielect)
571         endif
572      else
573 <       if (FF_uses_RF) then          
573 >       if (electrostaticSummationMethod == REACTION_FIELD) then
574            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
575            thisStat = -1
576            haveSaneForceField = .false.
# Line 574 | Line 661 | contains
661      integer :: propPack_i, propPack_j
662      integer :: loopStart, loopEnd, loop
663      integer :: iHash
664 <    real(kind=dp) :: listSkin = 1.0  
664 >  
665  
666      !! initialize local variables  
667  
# Line 699 | Line 786 | contains
786               me_j = atid(j)
787               call get_interatomic_vector(q_group(:,i), &
788                    q_group(:,j), d_grp, rgrpsq)
789 < #endif
789 > #endif      
790  
791 <             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
791 >             if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
792                  if (update_nlist) then
793                     nlist = nlist + 1
794  
# Line 901 | Line 988 | contains
988  
989      if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
990  
991 <       if (FF_uses_RF .and. SIM_uses_RF) then
991 >       if (electrostaticSummationMethod == REACTION_FIELD) then
992  
993   #ifdef IS_MPI
994            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 985 | Line 1072 | contains
1072      real ( kind = dp ), intent(inout) :: rijsq
1073      real ( kind = dp )                :: r
1074      real ( kind = dp ), intent(inout) :: d(3)
988 –    real ( kind = dp ) :: ebalance
1075      integer :: me_i, me_j
1076  
1077      integer :: iHash
# Line 1012 | Line 1098 | contains
1098         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1099              pot, eFrame, f, t, do_pot)
1100  
1101 <       if (FF_uses_RF .and. SIM_uses_RF) then
1101 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1102  
1103            ! CHECK ME (RF needs to know about all electrostatic types)
1104            call accumulate_rf(i, j, r, eFrame, sw)
# Line 1075 | Line 1161 | contains
1161  
1162      integer :: me_i, me_j, iHash
1163  
1164 +    r = sqrt(rijsq)
1165 +
1166   #ifdef IS_MPI  
1167      me_i = atid_row(i)
1168      me_j = atid_col(j)  
# Line 1292 | Line 1380 | contains
1380  
1381    function FF_RequiresPostpairCalc() result(doesit)
1382      logical :: doesit
1383 <    doesit = FF_uses_RF
1383 >    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1384    end function FF_RequiresPostpairCalc
1385  
1386   #ifdef PROFILE

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