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Comparing trunk/OOPSE-3.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2281 by gezelter, Thu Sep 1 22:56:20 2005 UTC vs.
Revision 2317 by chrisfen, Wed Sep 21 17:20:14 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.35 2005-09-01 22:56:20 gezelter Exp $, $Date: 2005-09-01 22:56:20 $, $Name: not supported by cvs2svn $, $Revision: 1.35 $
48 > !! @version $Id: doForces.F90,v 1.48 2005-09-21 17:20:10 chrisfen Exp $, $Date: 2005-09-21 17:20:10 $, $Name: not supported by cvs2svn $, $Revision: 1.48 $
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
94 –  logical, save :: FF_uses_RF
96  
97    logical, save :: SIM_uses_DirectionalAtoms
98    logical, save :: SIM_uses_EAM
98 –  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 :: corrMethod
103 >  integer, save :: electrostaticSummationMethod
104  
105    public :: init_FF
106    public :: setDefaultCutoffs
# Line 256 | Line 256 | contains
256      logical :: i_is_GB
257      logical :: i_is_EAM
258      logical :: i_is_Shape
259 +    logical :: GtypeFound
260  
261      integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
262      integer :: n_in_i, me_i, ia, g, atom1, nGroupTypes
263 +    integer :: nGroupsInRow
264      real(kind=dp):: thisSigma, bigSigma, thisRcut, tol, skin
265      real(kind=dp) :: biggestAtypeCutoff
266  
# Line 271 | Line 273 | contains
273            return
274         endif
275      endif
276 <
276 > #ifdef IS_MPI
277 >    nGroupsInRow = getNgroupsInRow(plan_group_row)
278 > #endif
279      nAtypes = getSize(atypes)
280 <    
280 > ! Set all of the initial cutoffs to zero.
281 >    atypeMaxCutoff = 0.0_dp
282      do i = 1, nAtypes
283         if (SimHasAtype(i)) then    
284            call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 284 | Line 289 | contains
289            call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
290            call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
291            
292 <          atypeMaxCutoff(i) = 0.0_dp
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
292 >
293 >          if (haveDefaultCutoffs) then
294 >             atypeMaxCutoff(i) = defaultRcut
295 >          else
296 >             if (i_is_LJ) then          
297 >                thisRcut = getSigma(i) * 2.5_dp
298 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
299 >             endif
300 >             if (i_is_Elect) then
301 >                thisRcut = defaultRcut
302 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
303 >             endif
304 >             if (i_is_Sticky) then
305 >                thisRcut = getStickyCut(i)
306 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
307 >             endif
308 >             if (i_is_StickyP) then
309 >                thisRcut = getStickyPowerCut(i)
310 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
311 >             endif
312 >             if (i_is_GB) then
313 >                thisRcut = getGayBerneCut(i)
314 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
315 >             endif
316 >             if (i_is_EAM) then
317 >                thisRcut = getEAMCut(i)
318 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
319 >             endif
320 >             if (i_is_Shape) then
321 >                thisRcut = getShapeCut(i)
322 >                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
323 >             endif
324            endif
325            
326 +          
327            if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
328               biggestAtypeCutoff = atypeMaxCutoff(i)
329            endif
330 +
331         endif
332      enddo
333    
# Line 330 | Line 341 | contains
341   #endif
342      
343      !! allocate the groupToGtype and gtypeMaxCutoff here.
344 <    
344 >    if(.not.allocated(groupToGtype)) then
345 >       allocate(groupToGtype(iend))
346 >       allocate(groupMaxCutoff(iend))
347 >       allocate(gtypeMaxCutoff(iend))
348 >       groupMaxCutoff = 0.0_dp
349 >       gtypeMaxCutoff = 0.0_dp
350 >    endif
351      !! first we do a single loop over the cutoff groups to find the
352      !! largest cutoff for any atypes present in this group.  We also
353      !! create gtypes at this point.
# Line 349 | Line 366 | contains
366   #endif          
367            if (atypeMaxCutoff(me_i).gt.groupMaxCutoff(i)) then
368               groupMaxCutoff(i)=atypeMaxCutoff(me_i)
369 <          endif
369 >          endif          
370         enddo
371 +
372         if (nGroupTypes.eq.0) then
373            nGroupTypes = nGroupTypes + 1
374            gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
375            groupToGtype(i) = nGroupTypes
376         else
377 +          GtypeFound = .false.
378            do g = 1, nGroupTypes
379 <             if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).gt.tol) then
361 <                nGroupTypes = nGroupTypes + 1
362 <                gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
363 <                groupToGtype(i) = nGroupTypes
364 <             else
379 >             if ( abs(groupMaxCutoff(i) - gtypeMaxCutoff(g)).lt.tol) then
380                  groupToGtype(i) = g
381 +                GtypeFound = .true.
382               endif
383            enddo
384 <       endif
385 <    enddo
386 <    
384 >          if (.not.GtypeFound) then            
385 >             nGroupTypes = nGroupTypes + 1
386 >             gtypeMaxCutoff(nGroupTypes) = groupMaxCutoff(i)
387 >             groupToGtype(i) = nGroupTypes
388 >          endif
389 >       endif
390 >    enddo    
391 >
392      !! allocate the gtypeCutoffMap here.
393 <    
393 >    allocate(gtypeCutoffMap(nGroupTypes,nGroupTypes))
394      !! then we do a double loop over all the group TYPES to find the cutoff
395      !! map between groups of two types
396      
# Line 391 | Line 412 | contains
412            gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
413            skin = defaultRlist - defaultRcut
414            gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
415 +
416 +          ! sanity check
417 +
418 +          if (haveDefaultCutoffs) then
419 +             if (abs(gtypeCutoffMap(i,j)%rcut - defaultRcut).gt.0.0001) then
420 +                call handleError("createGtypeCutoffMap", "user-specified rCut does not match computed group Cutoff")
421 +             endif
422 +          endif
423         enddo
424      enddo
425 <    
425 >
426      haveGtypeCutoffMap = .true.
427 <  end subroutine createGtypeCutoffMap
399 <  
400 <  subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
401 <    real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
402 <    integer, intent(in) :: cutPolicy
403 <    
404 <    defaultRcut = defRcut
405 <    defaultRsw = defRsw
406 <    defaultRlist = defRlist
407 <    cutoffPolicy = cutPolicy
408 <  end subroutine setDefaultCutoffs
409 <  
410 <  subroutine setCutoffPolicy(cutPolicy)
427 >   end subroutine createGtypeCutoffMap
428  
429 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
430 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
431       integer, intent(in) :: cutPolicy
432 +
433 +     defaultRcut = defRcut
434 +     defaultRsw = defRsw
435 +     defaultRlist = defRlist
436       cutoffPolicy = cutPolicy
414 –     call createGtypeCutoffMap()
437  
438 +     haveDefaultCutoffs = .true.
439 +   end subroutine setDefaultCutoffs
440 +
441 +   subroutine setCutoffPolicy(cutPolicy)
442 +
443 +     integer, intent(in) :: cutPolicy
444 +     cutoffPolicy = cutPolicy
445 +     call createGtypeCutoffMap()
446     end subroutine setCutoffPolicy
447      
448      
449    subroutine setSimVariables()
450      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
451      SIM_uses_EAM = SimUsesEAM()
422 –    SIM_uses_RF = SimUsesRF()
452      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
453      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
454      SIM_uses_PBC = SimUsesPBC()
# Line 460 | Line 489 | contains
489         call setSimVariables()
490      endif
491  
492 <    if (.not. haveRlist) then
493 <       write(default_error, *) 'rList has not been set in doForces!'
494 <       error = -1
495 <       return
496 <    endif
492 >  !  if (.not. haveRlist) then
493 >  !     write(default_error, *) 'rList has not been set in doForces!'
494 >  !     error = -1
495 >  !     return
496 >  !  endif
497  
498      if (.not. haveNeighborList) then
499         write(default_error, *) 'neighbor list has not been initialized in doForces!'
# Line 489 | Line 518 | contains
518    end subroutine doReadyCheck
519  
520  
521 <  subroutine init_FF(use_RF, use_UW, use_DW, thisStat)
521 >  subroutine init_FF(thisESM, thisStat)
522  
523 <    logical, intent(in) :: use_RF
495 <    logical, intent(in) :: use_UW
496 <    logical, intent(in) :: use_DW
523 >    integer, intent(in) :: thisESM
524      integer, intent(out) :: thisStat  
525      integer :: my_status, nMatches
499 –    integer :: corrMethod
526      integer, pointer :: MatchList(:) => null()
527      real(kind=dp) :: rcut, rrf, rt, dielect
528  
529      !! assume things are copacetic, unless they aren't
530      thisStat = 0
531  
532 <    !! Fortran's version of a cast:
507 <    FF_uses_RF = use_RF
532 >    electrostaticSummationMethod = thisESM
533  
509 –    !! set the electrostatic correction method
510 –    if (use_UW) then
511 –       corrMethod = 1
512 –    elseif (use_DW) then
513 –       corrMethod = 2
514 –    else
515 –       corrMethod = 0
516 –    endif
517 –    
534      !! init_FF is called *after* all of the atom types have been
535      !! defined in atype_module using the new_atype subroutine.
536      !!
# Line 544 | Line 560 | contains
560  
561      haveSaneForceField = .true.
562  
563 <    !! check to make sure the FF_uses_RF setting makes sense
563 >    !! check to make sure the reaction field setting makes sense
564  
565      if (FF_uses_Dipoles) then
566 <       if (FF_uses_RF) then
566 >       if (electrostaticSummationMethod == REACTION_FIELD) then
567            dielect = getDielect()
568            call initialize_rf(dielect)
569         endif
570      else
571 <       if (FF_uses_RF) then          
571 >       if (electrostaticSummationMethod == REACTION_FIELD) then
572            write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
573            thisStat = -1
574            haveSaneForceField = .false.
# Line 768 | Line 784 | contains
784               me_j = atid(j)
785               call get_interatomic_vector(q_group(:,i), &
786                    q_group(:,j), d_grp, rgrpsq)
787 < #endif
787 > #endif      
788  
789               if (rgrpsq < gtypeCutoffMap(groupToGtype(i),groupToGtype(j))%rListsq) then
790                  if (update_nlist) then
# Line 970 | Line 986 | contains
986  
987      if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
988  
989 <       if (FF_uses_RF .and. SIM_uses_RF) then
989 >       if (electrostaticSummationMethod == REACTION_FIELD) then
990  
991   #ifdef IS_MPI
992            call scatter(rf_Row,rf,plan_atom_row_3d)
# Line 1054 | Line 1070 | contains
1070      real ( kind = dp ), intent(inout) :: rijsq
1071      real ( kind = dp )                :: r
1072      real ( kind = dp ), intent(inout) :: d(3)
1057 –    real ( kind = dp ) :: ebalance
1073      integer :: me_i, me_j
1074  
1075      integer :: iHash
# Line 1079 | Line 1094 | contains
1094  
1095      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1096         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1097 <            pot, eFrame, f, t, do_pot, corrMethod)
1097 >            pot, eFrame, f, t, do_pot)
1098  
1099 <       if (FF_uses_RF .and. SIM_uses_RF) then
1099 >       if (electrostaticSummationMethod == REACTION_FIELD) then
1100  
1101            ! CHECK ME (RF needs to know about all electrostatic types)
1102            call accumulate_rf(i, j, r, eFrame, sw)
# Line 1144 | Line 1159 | contains
1159  
1160      integer :: me_i, me_j, iHash
1161  
1162 +    r = sqrt(rijsq)
1163 +
1164   #ifdef IS_MPI  
1165      me_i = atid_row(i)
1166      me_j = atid_col(j)  
# Line 1361 | Line 1378 | contains
1378  
1379    function FF_RequiresPostpairCalc() result(doesit)
1380      logical :: doesit
1381 <    doesit = FF_uses_RF
1381 >    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1382    end function FF_RequiresPostpairCalc
1383  
1384   #ifdef PROFILE

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