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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2261 by gezelter, Tue Jun 28 13:58:45 2005 UTC vs.
Revision 2275 by gezelter, Fri Aug 26 16:36:16 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.22 2005-06-28 13:58:45 gezelter Exp $, $Date: 2005-06-28 13:58:45 $, $Name: not supported by cvs2svn $, $Revision: 1.22 $
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 $
49  
50  
51   module doForces
# 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  
79 +
80    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81    INTEGER, PARAMETER:: PAIR_LOOP    = 2
82  
81 –  logical, save :: haveRlist = .false.
83    logical, save :: haveNeighborList = .false.
84    logical, save :: haveSIMvariables = .false.
85    logical, save :: haveSaneForceField = .false.
86 +  logical, save :: haveInteractionHash = .false.
87 +  logical, save :: haveGtypeCutoffMap = .false.
88  
89    logical, save :: FF_uses_DirectionalAtoms
87 –  logical, save :: FF_uses_LennardJones
88 –  logical, save :: FF_uses_Electrostatics
89 –  logical, save :: FF_uses_Charges
90    logical, save :: FF_uses_Dipoles
91 –  logical, save :: FF_uses_Quadrupoles
92 –  logical, save :: FF_uses_Sticky
93 –  logical, save :: FF_uses_StickyPower
91    logical, save :: FF_uses_GayBerne
92    logical, save :: FF_uses_EAM
96 –  logical, save :: FF_uses_Shapes
97 –  logical, save :: FF_uses_FLARB
93    logical, save :: FF_uses_RF
94  
95    logical, save :: SIM_uses_DirectionalAtoms
101 –  logical, save :: SIM_uses_LennardJones
102 –  logical, save :: SIM_uses_Electrostatics
103 –  logical, save :: SIM_uses_Charges
104 –  logical, save :: SIM_uses_Dipoles
105 –  logical, save :: SIM_uses_Quadrupoles
106 –  logical, save :: SIM_uses_Sticky
107 –  logical, save :: SIM_uses_StickyPower
108 –  logical, save :: SIM_uses_GayBerne
96    logical, save :: SIM_uses_EAM
110 –  logical, save :: SIM_uses_Shapes
111 –  logical, save :: SIM_uses_FLARB
97    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
116 –  logical, save :: SIM_uses_molecular_cutoffs
101  
118 –  !!!GO AWAY---------
119 –  !!!!!real(kind=dp), save :: rlist, rlistsq
120 –
102    public :: init_FF
103 +  public :: setDefaultCutoffs
104    public :: do_force_loop
105 < !  public :: setRlistDF
105 >  public :: createInteractionHash
106 >  public :: createGtypeCutoffMap
107  
108   #ifdef PROFILE
109    public :: getforcetime
# Line 128 | Line 111 | module doForces
111    real :: forceTimeInitial, forceTimeFinal
112    integer :: nLoops
113   #endif
114 +  
115 +  !! Variables for cutoff mapping and interaction mapping
116 +  ! Bit hash to determine pair-pair interactions.
117 +  integer, dimension(:,:), allocatable :: InteractionHash
118 +  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
119 +  real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
120 +  integer, dimension(:), allocatable :: groupToGtype
121 +  real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
122 +  type ::gtypeCutoffs
123 +     real(kind=dp) :: rcut
124 +     real(kind=dp) :: rcutsq
125 +     real(kind=dp) :: rlistsq
126 +  end type gtypeCutoffs
127 +  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
128  
129 <  type, public :: Interaction
130 <     integer :: InteractionHash
134 <     real(kind=dp) :: rCut
135 <  end type Interaction
129 >  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
130 >  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
131    
137 –  type(Interaction), dimension(:,:),allocatable :: InteractionMap
138 –  
139 –  !public :: addInteraction
140 –  !public :: setInteractionHash
141 –  !public :: getInteractionHash
142 –  public :: createInteractionMap
143 –  
132   contains
133  
134 <
147 <  subroutine createInteractionMap(status)
134 >  subroutine createInteractionHash(status)
135      integer :: nAtypes
136 <    integer :: status
136 >    integer, intent(out) :: status
137      integer :: i
138      integer :: j
139 <    integer :: ihash
140 <    real(kind=dp) :: myRcut
154 < ! Test Types
139 >    integer :: iHash
140 >    !! Test Types
141      logical :: i_is_LJ
142      logical :: i_is_Elect
143      logical :: i_is_Sticky
# Line 166 | Line 152 | contains
152      logical :: j_is_GB
153      logical :: j_is_EAM
154      logical :: j_is_Shape
155 <    
156 <    
155 >    real(kind=dp) :: myRcut
156 >
157 >    status = 0  
158 >
159      if (.not. associated(atypes)) then
160 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
160 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
161         status = -1
162         return
163      endif
# Line 181 | Line 169 | contains
169         return
170      end if
171  
172 <    if (.not. allocated(InteractionMap)) then
173 <       allocate(InteractionMap(nAtypes,nAtypes))
172 >    if (.not. allocated(InteractionHash)) then
173 >       allocate(InteractionHash(nAtypes,nAtypes))
174      endif
175 +
176 +    if (.not. allocated(atypeMaxCutoff)) then
177 +       allocate(atypeMaxCutoff(nAtypes))
178 +    endif
179          
180      do i = 1, nAtypes
181         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 236 | Line 228 | contains
228            if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
229  
230  
231 <          InteractionMap(i,j)%InteractionHash = iHash
232 <          InteractionMap(j,i)%InteractionHash = iHash
231 >          InteractionHash(i,j) = iHash
232 >          InteractionHash(j,i) = iHash
233  
234         end do
235  
236      end do
245 –  end subroutine createInteractionMap
237  
238 +    haveInteractionHash = .true.
239 +  end subroutine createInteractionHash
240  
241 +  subroutine createGtypeCutoffMap(stat)
242  
243 < !!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
244 < !!$  subroutine setRlistDF( this_rlist )
245 < !!$
246 < !!$   real(kind=dp) :: this_rlist
247 < !!$
248 < !!$    rlist = this_rlist
249 < !!$    rlistsq = rlist * rlist
250 < !!$
251 < !!$    haveRlist = .true.
252 < !!$
253 < !!$  end subroutine setRlistDF
243 >    integer, intent(out), optional :: stat
244 >    logical :: i_is_LJ
245 >    logical :: i_is_Elect
246 >    logical :: i_is_Sticky
247 >    logical :: i_is_StickyP
248 >    logical :: i_is_GB
249 >    logical :: i_is_EAM
250 >    logical :: i_is_Shape
251 >
252 >    integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
253 >    integer :: n_in_i
254 >    real(kind=dp):: thisSigma, bigSigma, thisRcut
255 >    real(kind=dp) :: biggestAtypeCutoff
256 >
257 >    stat = 0
258 >    if (.not. haveInteractionHash) then
259 >       call createInteractionHash(myStatus)      
260 >       if (myStatus .ne. 0) then
261 >          write(default_error, *) 'createInteractionHash failed in doForces!'
262 >          stat = -1
263 >          return
264 >       endif
265 >    endif
266 >
267 >    nAtypes = getSize(atypes)
268 >    
269 >    do i = 1, nAtypes
270 >       if (SimHasAtype(i)) then          
271 >          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
272 >          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
273 >          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
274 >          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
275 >          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
276 >          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
277 >          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
278 >          
279 >          if (i_is_LJ) then
280 >             thisRcut = getSigma(i) * 2.5_dp
281 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
282 >          endif
283 >          if (i_is_Elect) then
284 >             thisRcut = defaultRcut
285 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
286 >          endif
287 >          if (i_is_Sticky) then
288 >             thisRcut = getStickyCut(i)
289 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
290 >          endif
291 >          if (i_is_StickyP) then
292 >             thisRcut = getStickyPowerCut(i)
293 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294 >          endif
295 >          if (i_is_GB) then
296 >             thisRcut = getGayBerneCut(i)
297 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298 >          endif
299 >          if (i_is_EAM) then
300 >             thisRcut = getEAMCut(i)
301 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302 >          endif
303 >          if (i_is_Shape) then
304 >             thisRcut = getShapeCut(i)
305 >             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
306 >          endif
307 >          
308 >          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
309 >             biggestAtypeCutoff = atypeMaxCutoff(i)
310 >          endif
311 >       endif
312 >    enddo
313 >
314 >    istart = 1
315 > #ifdef IS_MPI
316 >    iend = nGroupsInRow
317 > #else
318 >    iend = nGroups
319 > #endif
320 >    outer: do i = istart, iend
321 >      
322 >       n_in_i = groupStartRow(i+1) - groupStartRow(i)
323 >      
324 > #ifdef IS_MPI
325 >       jstart = 1
326 >       jend = nGroupsInCol
327 > #else
328 >       jstart = i+1
329 >       jend = nGroups
330 > #endif
331 >      
332 >      
333 >      
334 >      
335 >      
336 >      
337 >    enddo outer        
338 >    
339 >     haveGtypeCutoffMap = .true.
340 >   end subroutine createGtypeCutoffMap
341 >
342 >   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
343 >     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
344 >     integer, intent(in) :: cutPolicy
345  
346 +     defaultRcut = defRcut
347 +     defaultRsw = defRsw
348 +     defaultRlist = defRlist
349 +     cutoffPolicy = cutPolicy
350 +   end subroutine setDefaultCutoffs
351  
352 +   subroutine setCutoffPolicy(cutPolicy)
353 +
354 +     integer, intent(in) :: cutPolicy
355 +     cutoffPolicy = cutPolicy
356 +     call createGtypeCutoffMap()
357 +
358 +   end subroutine setCutoffPolicy
359 +    
360 +    
361    subroutine setSimVariables()
362      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
264 –    SIM_uses_LennardJones = SimUsesLennardJones()
265 –    SIM_uses_Electrostatics = SimUsesElectrostatics()
266 –    SIM_uses_Charges = SimUsesCharges()
267 –    SIM_uses_Dipoles = SimUsesDipoles()
268 –    SIM_uses_Sticky = SimUsesSticky()
269 –    SIM_uses_StickyPower = SimUsesStickyPower()
270 –    SIM_uses_GayBerne = SimUsesGayBerne()
363      SIM_uses_EAM = SimUsesEAM()
272 –    SIM_uses_Shapes = SimUsesShapes()
273 –    SIM_uses_FLARB = SimUsesFLARB()
364      SIM_uses_RF = SimUsesRF()
365      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
366      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
# Line 288 | Line 378 | contains
378  
379      error = 0
380  
381 <    if (.not. haveInteractionMap) then
381 >    if (.not. haveInteractionHash) then      
382 >       myStatus = 0      
383 >       call createInteractionHash(myStatus)      
384 >       if (myStatus .ne. 0) then
385 >          write(default_error, *) 'createInteractionHash failed in doForces!'
386 >          error = -1
387 >          return
388 >       endif
389 >    endif
390  
391 <       myStatus = 0
392 <
393 <       call createInteractionMap(myStatus)
296 <
391 >    if (.not. haveGtypeCutoffMap) then        
392 >       myStatus = 0      
393 >       call createGtypeCutoffMap(myStatus)      
394         if (myStatus .ne. 0) then
395 <          write(default_error, *) 'createInteractionMap failed in doForces!'
395 >          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
396            error = -1
397            return
398         endif
# Line 356 | Line 453 | contains
453      !! interactions are used by the force field.    
454  
455      FF_uses_DirectionalAtoms = .false.
359 –    FF_uses_LennardJones = .false.
360 –    FF_uses_Electrostatics = .false.
361 –    FF_uses_Charges = .false.    
456      FF_uses_Dipoles = .false.
363 –    FF_uses_Sticky = .false.
364 –    FF_uses_StickyPower = .false.
457      FF_uses_GayBerne = .false.
458      FF_uses_EAM = .false.
367 –    FF_uses_Shapes = .false.
368 –    FF_uses_FLARB = .false.
459  
460      call getMatchingElementList(atypes, "is_Directional", .true., &
461           nMatches, MatchList)
462      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
463  
374 –    call getMatchingElementList(atypes, "is_LennardJones", .true., &
375 –         nMatches, MatchList)
376 –    if (nMatches .gt. 0) FF_uses_LennardJones = .true.
377 –
378 –    call getMatchingElementList(atypes, "is_Electrostatic", .true., &
379 –         nMatches, MatchList)
380 –    if (nMatches .gt. 0) then
381 –       FF_uses_Electrostatics = .true.
382 –    endif
383 –
384 –    call getMatchingElementList(atypes, "is_Charge", .true., &
385 –         nMatches, MatchList)
386 –    if (nMatches .gt. 0) then
387 –       FF_uses_Charges = .true.  
388 –       FF_uses_Electrostatics = .true.
389 –    endif
390 –
464      call getMatchingElementList(atypes, "is_Dipole", .true., &
465           nMatches, MatchList)
466 <    if (nMatches .gt. 0) then
394 <       FF_uses_Dipoles = .true.
395 <       FF_uses_Electrostatics = .true.
396 <       FF_uses_DirectionalAtoms = .true.
397 <    endif
398 <
399 <    call getMatchingElementList(atypes, "is_Quadrupole", .true., &
400 <         nMatches, MatchList)
401 <    if (nMatches .gt. 0) then
402 <       FF_uses_Quadrupoles = .true.
403 <       FF_uses_Electrostatics = .true.
404 <       FF_uses_DirectionalAtoms = .true.
405 <    endif
406 <
407 <    call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
408 <         MatchList)
409 <    if (nMatches .gt. 0) then
410 <       FF_uses_Sticky = .true.
411 <       FF_uses_DirectionalAtoms = .true.
412 <    endif
413 <
414 <    call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
415 <         MatchList)
416 <    if (nMatches .gt. 0) then
417 <       FF_uses_StickyPower = .true.
418 <       FF_uses_DirectionalAtoms = .true.
419 <    endif
466 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
467      
468      call getMatchingElementList(atypes, "is_GayBerne", .true., &
469           nMatches, MatchList)
470 <    if (nMatches .gt. 0) then
424 <       FF_uses_GayBerne = .true.
425 <       FF_uses_DirectionalAtoms = .true.
426 <    endif
470 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
471  
472      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
473      if (nMatches .gt. 0) FF_uses_EAM = .true.
474  
431 –    call getMatchingElementList(atypes, "is_Shape", .true., &
432 –         nMatches, MatchList)
433 –    if (nMatches .gt. 0) then
434 –       FF_uses_Shapes = .true.
435 –       FF_uses_DirectionalAtoms = .true.
436 –    endif
475  
438 –    call getMatchingElementList(atypes, "is_FLARB", .true., &
439 –         nMatches, MatchList)
440 –    if (nMatches .gt. 0) FF_uses_FLARB = .true.
441 –
442 –    !! Assume sanity (for the sake of argument)
476      haveSaneForceField = .true.
477  
478      !! check to make sure the FF_uses_RF setting makes sense
479  
480 <    if (FF_uses_dipoles) then
480 >    if (FF_uses_Dipoles) then
481         if (FF_uses_RF) then
482            dielect = getDielect()
483            call initialize_rf(dielect)
# Line 458 | Line 491 | contains
491         endif
492      endif
493  
461 –    !sticky module does not contain check_sticky_FF anymore
462 –    !if (FF_uses_sticky) then
463 –    !   call check_sticky_FF(my_status)
464 –    !   if (my_status /= 0) then
465 –    !      thisStat = -1
466 –    !      haveSaneForceField = .false.
467 –    !      return
468 –    !   end if
469 –    !endif
470 –
494      if (FF_uses_EAM) then
495         call init_EAM_FF(my_status)
496         if (my_status /= 0) then
# Line 487 | Line 510 | contains
510         endif
511      endif
512  
490 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
491 –    endif
492 –
513      if (.not. haveNeighborList) then
514         !! Create neighbor lists
515         call expandNeighborList(nLocal, my_status)
# Line 553 | Line 573 | contains
573      integer :: localError
574      integer :: propPack_i, propPack_j
575      integer :: loopStart, loopEnd, loop
576 <
576 >    integer :: iHash
577      real(kind=dp) :: listSkin = 1.0  
578  
579      !! initialize local variables  
# Line 672 | Line 692 | contains
692               endif
693  
694   #ifdef IS_MPI
695 +             me_j = atid_col(j)
696               call get_interatomic_vector(q_group_Row(:,i), &
697                    q_group_Col(:,j), d_grp, rgrpsq)
698   #else
699 +             me_j = atid(j)
700               call get_interatomic_vector(q_group(:,i), &
701                    q_group(:,j), d_grp, rgrpsq)
702   #endif
703  
704 <             if (rgrpsq < rlistsq) then
704 >             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
705                  if (update_nlist) then
706                     nlist = nlist + 1
707  
# Line 897 | Line 919 | contains
919   #else
920               me_i = atid(i)
921   #endif
922 <             iMap = InteractionMap(me_i, me_j)%InteractionHash
922 >             iHash = InteractionHash(me_i,me_j)
923              
924 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
924 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
925  
926                  mu_i = getDipoleMoment(me_i)
927  
# Line 966 | Line 988 | contains
988      real ( kind = dp ) :: ebalance
989      integer :: me_i, me_j
990  
991 <    integer :: iMap
991 >    integer :: iHash
992  
993      r = sqrt(rijsq)
994      vpair = 0.0d0
# Line 980 | Line 1002 | contains
1002      me_j = atid(j)
1003   #endif
1004  
1005 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1005 >    iHash = InteractionHash(me_i, me_j)
1006  
1007 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
1007 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1008         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1009      endif
1010  
1011 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1011 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1012         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1013              pot, eFrame, f, t, do_pot)
1014  
# Line 999 | Line 1021 | contains
1021  
1022      endif
1023  
1024 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1024 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1025         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1026              pot, A, f, t, do_pot)
1027      endif
1028  
1029 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1029 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1030         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031              pot, A, f, t, do_pot)
1032      endif
1033  
1034 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1034 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1035         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036              pot, A, f, t, do_pot)
1037      endif
1038      
1039 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1040 <       call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1041 <            pot, A, f, t, do_pot)
1039 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1040 > !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1041 > !           pot, A, f, t, do_pot)
1042      endif
1043  
1044 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1044 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1045         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1046              do_pot)
1047      endif
1048  
1049 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
1049 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1050         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1051              pot, A, f, t, do_pot)
1052      endif
1053  
1054 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
1054 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1055         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1056              pot, A, f, t, do_pot)
1057      endif
# Line 1051 | Line 1073 | contains
1073      real ( kind = dp )                :: r, rc
1074      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1075  
1076 <    integer :: me_i, me_j, iMap
1076 >    integer :: me_i, me_j, iHash
1077  
1078   #ifdef IS_MPI  
1079      me_i = atid_row(i)
# Line 1061 | Line 1083 | contains
1083      me_j = atid(j)  
1084   #endif
1085  
1086 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1086 >    iHash = InteractionHash(me_i, me_j)
1087  
1088 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1088 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1089              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1090      endif
1091      
# Line 1260 | Line 1282 | contains
1282  
1283    function FF_UsesDirectionalAtoms() result(doesit)
1284      logical :: doesit
1285 <    doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1264 <         FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1265 <         FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1285 >    doesit = FF_uses_DirectionalAtoms
1286    end function FF_UsesDirectionalAtoms
1287  
1288    function FF_RequiresPrepairCalc() result(doesit)

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