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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2270 by gezelter, Tue Aug 9 22:33:37 2005 UTC vs.
Revision 2310 by chrisfen, Mon Sep 19 23:21:46 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.28 2005-08-09 22:33:37 gezelter Exp $, $Date: 2005-08-09 22:33:37 $, $Name: not supported by cvs2svn $, $Revision: 1.28 $
48 > !! @version $Id: doForces.F90,v 1.47 2005-09-19 23:21:46 chrisfen Exp $, $Date: 2005-09-19 23:21:46 $, $Name: not supported by cvs2svn $, $Revision: 1.47 $
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 73 | Line 73 | module doForces
73  
74   #define __FORTRAN90
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
82    INTEGER, PARAMETER:: PAIR_LOOP    = 2
83  
# Line 83 | Line 86 | module doForces
86    logical, save :: haveSaneForceField = .false.
87    logical, save :: haveInteractionHash = .false.
88    logical, save :: haveGtypeCutoffMap = .false.
89 +  logical, save :: haveRlist = .false.
90  
91    logical, save :: FF_uses_DirectionalAtoms
92    logical, save :: FF_uses_Dipoles
93    logical, save :: FF_uses_GayBerne
94    logical, save :: FF_uses_EAM
91 –  logical, save :: FF_uses_RF
95  
96    logical, save :: SIM_uses_DirectionalAtoms
97    logical, save :: SIM_uses_EAM
95 –  logical, save :: SIM_uses_RF
98    logical, save :: SIM_requires_postpair_calc
99    logical, save :: SIM_requires_prepair_calc
100    logical, save :: SIM_uses_PBC
101  
102 +  integer, save :: electrostaticSummationMethod
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 122 | Line 132 | module doForces
132       real(kind=dp) :: rlistsq
133    end type gtypeCutoffs
134    type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
135 +
136 +  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
137 +  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
138    
139   contains
140  
# Line 146 | 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 179 | Line 193 | contains
193         call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
194         call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
195  
182 –       if (i_is_LJ) then
183 –          thisCut = getDefaultLJCutoff(i)
184 –          if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
185 –       endif
186 –
187 –
188 –
196         do j = i, nAtypes
197  
198            iHash = 0
# Line 238 | Line 245 | contains
245      haveInteractionHash = .true.
246    end subroutine createInteractionHash
247  
248 <  subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat)
248 >  subroutine createGtypeCutoffMap(stat)
249  
250 <    real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
251 <    integer, intent(out) :: stat
250 >    integer, intent(out), optional :: stat
251 >    logical :: i_is_LJ
252 >    logical :: i_is_Elect
253 >    logical :: i_is_Sticky
254 >    logical :: i_is_StickyP
255 >    logical :: i_is_GB
256 >    logical :: i_is_EAM
257 >    logical :: i_is_Shape
258 >    logical :: GtypeFound
259  
260 <    integer :: myStatus, nAtypes
260 >    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
261 >    integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
262 >    integer :: nGroupsInRow
263 >    real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
264 >    real(kind=dp) :: biggestAtypeCutoff
265  
266      stat = 0
267      if (.not. haveInteractionHash) then
# Line 254 | Line 272 | contains
272            return
273         endif
274      endif
275 <
275 > #ifdef IS_MPI
276 >    nGroupsInRow = getNgroupsInRow(plan_group_row)
277 > #endif
278      nAtypes = getSize(atypes)
279 <
279 > ! Set all of the initial cutoffs to zero.
280 >    atypeMaxCutoff = 0.0_dp
281      do i = 1, nAtypes
282 <      
283 <       atypeMaxCutoff(i) =
284 <
282 >       if (SimHasAtype(i)) then    
283 >          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
284 >          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
285 >          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
286 >          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
287 >          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
288 >          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
289 >          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
290 >          
291 >
292 >          if (i_is_LJ) then
293 >             thisRcut = getSigma(i) * 2.5_dp
294 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
295 >          endif
296 >          if (i_is_Elect) then
297 >             thisRcut = defaultRcut
298 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299 >          endif
300 >          if (i_is_Sticky) then
301 >             thisRcut = getStickyCut(i)
302 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303 >          endif
304 >          if (i_is_StickyP) then
305 >             thisRcut = getStickyPowerCut(i)
306 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307 >          endif
308 >          if (i_is_GB) then
309 >             thisRcut = getGayBerneCut(i)
310 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311 >          endif
312 >          if (i_is_EAM) then
313 >             thisRcut = getEAMCut(i)
314 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315 >          endif
316 >          if (i_is_Shape) then
317 >             thisRcut = getShapeCut(i)
318 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319 >          endif
320 >          
321 >          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
322 >             biggestAtypeCutoff = atypeMaxCutoff(i)
323 >          endif
324 >       endif
325 >    enddo
326 >  
327 >    nGroupTypes = 0
328 >    
329 >    istart = 1
330 > #ifdef IS_MPI
331 >    iend = nGroupsInRow
332 > #else
333 >    iend = nGroups
334 > #endif
335 >    
336 >    !! allocate the groupToGtype and gtypeMaxCutoff here.
337 >    if(.not.allocated(groupToGtype)) then
338 >       allocate(groupToGtype(iend))
339 >       allocate(groupMaxCutoff(iend))
340 >       allocate(gtypeMaxCutoff(iend))
341 >       groupMaxCutoff = 0.0_dp
342 >       gtypeMaxCutoff = 0.0_dp
343 >    endif
344 >    !! first we do a single loop over the cutoff groups to find the
345 >    !! largest cutoff for any atypes present in this group.  We also
346 >    !! create gtypes at this point.
347 >    
348 >    tol = 1.0d-6
349      
350 +    do i = istart, iend      
351 +       n_in_i = groupStartRow(i+1) - groupStartRow(i)
352 +       groupMaxCutoff(i) = 0.0_dp
353 +       do ia = groupStartRow(i), groupStartRow(i+1)-1
354 +          atom1 = groupListRow(ia)
355 + #ifdef IS_MPI
356 +          me_i = atid_row(atom1)
357 + #else
358 +          me_i = atid(atom1)
359 + #endif          
360 +          if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
361 +             groupMaxCutoff(i)=atypeMaxCutoff(me_i)
362 +          endif          
363 +       enddo
364  
365 +       if (nGroupTypes.eq.0) then
366 +          nGroupTypes = nGroupTypes + 1
367 +          gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
368 +          groupToGtype(i) = nGroupTypes
369 +       else
370 +          GtypeFound = .false.
371 +          do g = 1, nGroupTypes
372 +             if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
373 +                groupToGtype(i) = g
374 +                GtypeFound = .true.
375 +             endif
376 +          enddo
377 +          if (.not.GtypeFound) then            
378 +             nGroupTypes = nGroupTypes + 1
379 +             gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
380 +             groupToGtype(i) = nGroupTypes
381 +          endif
382 +       endif
383 +    enddo    
384  
385 +    !! allocate the gtypeCutoffMap here.
386 +    allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
387 +    !! then we do a double loop over all the group TYPES to find the cutoff
388 +    !! map between groups of two types
389 +    
390 +    do i = 1, nGroupTypes
391 +       do j = 1, nGroupTypes
392 +      
393 +          select case(cutoffPolicy)
394 +          case(TRADITIONAL_CUTOFF_POLICY)
395 +             thisRcut = maxval(gtypeMaxCutoff)
396 +          case(MIX_CUTOFF_POLICY)
397 +             thisRcut = 0.5_dp * (gtypeMaxCutoff(i) + gtypeMaxCutoff(j))
398 +          case(MAX_CUTOFF_POLICY)
399 +             thisRcut = max(gtypeMaxCutoff(i), gtypeMaxCutoff(j))
400 +          case default
401 +             call handleError("createGtypeCutoffMap", "Unknown Cutoff Policy")
402 +             return
403 +          end select
404 +          gtypeCutoffMap(i,j)%rcut = thisRcut
405 +          gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
406 +          skin = defaultRlist - defaultRcut
407 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
408  
409 <     haveGtypeCutoffMap = .true.
409 >       enddo
410 >    enddo
411 >    
412 >    haveGtypeCutoffMap = .true.
413     end subroutine createGtypeCutoffMap
414  
415 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
416 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
417 +     integer, intent(in) :: cutPolicy
418 +
419 +     defaultRcut = defRcut
420 +     defaultRsw = defRsw
421 +     defaultRlist = defRlist
422 +     cutoffPolicy = cutPolicy
423 +   end subroutine setDefaultCutoffs
424 +
425 +   subroutine setCutoffPolicy(cutPolicy)
426 +
427 +     integer, intent(in) :: cutPolicy
428 +     cutoffPolicy = cutPolicy
429 +     call createGtypeCutoffMap()
430 +   end subroutine setCutoffPolicy
431 +    
432 +    
433    subroutine setSimVariables()
434      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
435      SIM_uses_EAM = SimUsesEAM()
274 –    SIM_uses_RF = SimUsesRF()
436      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
437      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
438      SIM_uses_PBC = SimUsesPBC()
# Line 312 | Line 473 | contains
473         call setSimVariables()
474      endif
475  
476 <    if (.not. haveRlist) then
477 <       write(default_error, *) 'rList has not been set in doForces!'
478 <       error = -1
479 <       return
480 <    endif
476 >  !  if (.not. haveRlist) then
477 >  !     write(default_error, *) 'rList has not been set in doForces!'
478 >  !     error = -1
479 >  !     return
480 >  !  endif
481  
482      if (.not. haveNeighborList) then
483         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 341 | Line 502 | contains
502    end subroutine doReadyCheck
503  
504  
505 <  subroutine init_FF(use_RF_c, thisStat)
505 >  subroutine init_FF(thisESM, thisStat)
506  
507 <    logical, intent(in) :: use_RF_c
347 <
507 >    integer, intent(in) :: thisESM
508      integer, intent(out) :: thisStat  
509      integer :: my_status, nMatches
510      integer, pointer :: MatchList(:) => null()
# Line 353 | Line 513 | contains
513      !! assume things are copacetic, unless they aren't
514      thisStat = 0
515  
516 <    !! Fortran's version of a cast:
357 <    FF_uses_RF = use_RF_c
516 >    electrostaticSummationMethod = thisESM
517  
518      !! init_FF is called *after* all of the atom types have been
519      !! defined in atype_module using the new_atype subroutine.
# Line 385 | Line 544 | contains
544  
545      haveSaneForceField = .true.
546  
547 <    !! check to make sure the FF_uses_RF setting makes sense
547 >    !! check to make sure the reaction field setting makes sense
548  
549      if (FF_uses_Dipoles) then
550 <       if (FF_uses_RF) then
550 >       if (electrostaticSummationMethod == REACTION_FIELD) then
551            dielect = getDielect()
552            call initialize_rf(dielect)
553         endif
554      else
555 <       if (FF_uses_RF) then          
555 >       if (electrostaticSummationMethod == REACTION_FIELD) then
556            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
557            thisStat = -1
558            haveSaneForceField = .false.
# Line 575 | Line 734 | contains
734   #endif
735         outer: do i = istart, iend
736  
578 – #ifdef IS_MPI
579 –             me_i = atid_row(i)
580 – #else
581 –             me_i = atid(i)
582 – #endif
583 –
737            if (update_nlist) point(i) = nlist + 1
738  
739            n_in_i = groupStartRow(i+1) - groupStartRow(i)
# Line 617 | Line 770 | contains
770                    q_group(:,j), d_grp, rgrpsq)
771   #endif
772  
773 <             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
773 >             if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
774                  if (update_nlist) then
775                     nlist = nlist + 1
776  
# Line 817 | Line 970 | contains
970  
971      if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
972  
973 <       if (FF_uses_RF .and. SIM_uses_RF) then
973 >       if (electrostaticSummationMethod == REACTION_FIELD) then
974  
975   #ifdef IS_MPI
976            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 901 | Line 1054 | contains
1054      real ( kind = dp ), intent(inout) :: rijsq
1055      real ( kind = dp )                :: r
1056      real ( kind = dp ), intent(inout) :: d(3)
904 –    real ( kind = dp ) :: ebalance
1057      integer :: me_i, me_j
1058  
1059      integer :: iHash
# Line 928 | Line 1080 | contains
1080         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1081              pot, eFrame, f, t, do_pot)
1082  
1083 <       if (FF_uses_RF .and. SIM_uses_RF) then
1083 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1084  
1085            ! CHECK ME (RF needs to know about all electrostatic types)
1086            call accumulate_rf(i, j, r, eFrame, sw)
# Line 991 | Line 1143 | contains
1143  
1144      integer :: me_i, me_j, iHash
1145  
1146 +    r = sqrt(rijsq)
1147 +
1148   #ifdef IS_MPI  
1149      me_i = atid_row(i)
1150      me_j = atid_col(j)  
# Line 1208 | Line 1362 | contains
1362  
1363    function FF_RequiresPostpairCalc() result(doesit)
1364      logical :: doesit
1365 <    doesit = FF_uses_RF
1365 >    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1366    end function FF_RequiresPostpairCalc
1367  
1368   #ifdef PROFILE

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