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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2261 by gezelter, Tue Jun 28 13:58:45 2005 UTC vs.
Revision 2274 by gezelter, Wed Aug 17 15:26:42 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 1.30 2005-08-17 15:26:37 gezelter Exp $, $Date: 2005-08-17 15:26:37 $, $Name: not supported by cvs2svn $, $Revision: 1.30 $
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 167 | Line 153 | contains
153      logical :: j_is_EAM
154      logical :: j_is_Shape
155      
156 <    
156 >    status = 0  
157 >
158      if (.not. associated(atypes)) then
159 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
159 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
160         status = -1
161         return
162      endif
# Line 181 | Line 168 | contains
168         return
169      end if
170  
171 <    if (.not. allocated(InteractionMap)) then
172 <       allocate(InteractionMap(nAtypes,nAtypes))
171 >    if (.not. allocated(InteractionHash)) then
172 >       allocate(InteractionHash(nAtypes,nAtypes))
173      endif
174 +
175 +    if (.not. allocated(atypeMaxCutoff)) then
176 +       allocate(atypeMaxCutoff(nAtypes))
177 +    endif
178          
179      do i = 1, nAtypes
180         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 236 | Line 227 | contains
227            if (i_is_LJ .and. j_is_Shape) iHash = ior(iHash, SHAPE_LJ)
228  
229  
230 <          InteractionMap(i,j)%InteractionHash = iHash
231 <          InteractionMap(j,i)%InteractionHash = iHash
230 >          InteractionHash(i,j) = iHash
231 >          InteractionHash(j,i) = iHash
232  
233         end do
234  
235      end do
245 –  end subroutine createInteractionMap
236  
237 +    haveInteractionHash = .true.
238 +  end subroutine createInteractionHash
239  
240 +  subroutine createGtypeCutoffMap()
241  
242 < !!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
243 < !!$  subroutine setRlistDF( this_rlist )
244 < !!$
245 < !!$   real(kind=dp) :: this_rlist
246 < !!$
247 < !!$    rlist = this_rlist
248 < !!$    rlistsq = rlist * rlist
256 < !!$
257 < !!$    haveRlist = .true.
258 < !!$
259 < !!$  end subroutine setRlistDF
242 >    logical :: i_is_LJ
243 >    logical :: i_is_Elect
244 >    logical :: i_is_Sticky
245 >    logical :: i_is_StickyP
246 >    logical :: i_is_GB
247 >    logical :: i_is_EAM
248 >    logical :: i_is_Shape
249  
250 +    integer :: myStatus, nAtypes
251 +    real(kind=dp):: thisSigma, bigSigma
252  
253 +    stat = 0
254 +    if (.not. haveInteractionHash) then
255 +       call createInteractionHash(myStatus)      
256 +       if (myStatus .ne. 0) then
257 +          write(default_error, *) 'createInteractionHash failed in doForces!'
258 +          stat = -1
259 +          return
260 +       endif
261 +    endif
262 +
263 +    nAtypes = getSize(atypes)
264 +    
265 +    do i = 1, nAtypes
266 +       if (SimHasAtype(i)) then          
267 +          call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
268 +          call getElementProperty(atypes, i, "is_Electrostatic", i_is_Elect)
269 +          call getElementProperty(atypes, i, "is_Sticky", i_is_Sticky)
270 +          call getElementProperty(atypes, i, "is_StickyPower", i_is_StickyP)
271 +          call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
272 +          call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
273 +          call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
274 +          
275 +          if (i_is_LJ) then
276 +             thisRcut = getSigma(i) * 2.5_dp
277 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
278 +          endif
279 +          if (i_is_Elect) then
280 +             thisRcut = defaultRcut
281 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
282 +          endif
283 +          if (i_is_Sticky) then
284 +             thisRcut = getStickyCut(i)
285 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
286 +          endif
287 +          if (i_is_StickyPower) then
288 +             thisRcut = getStickyPowerCut(i)
289 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
290 +          endif
291 +          if (i_is_GayBerne) then
292 +             thisRcut = getGayBerneCut(i)
293 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
294 +          endif
295 +          if (i_is_EAM) then
296 +             thisRcut = getEAMCut(i)
297 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
298 +          endif
299 +          if (i_is_Shape) then
300 +             thisRcut = getShapeCut(i)
301 +             if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
302 +          endif
303 +          
304 +          if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
305 +             biggestAtypeCutoff = atypeMaxCutoff(i)
306 +          endif
307 +       endif
308 +    enddo
309 +
310 +    istart = 1
311 + #ifdef IS_MPI
312 +    iend = nGroupsInRow
313 + #else
314 +    iend = nGroups
315 + #endif
316 +    outer: do i = istart, iend
317 +
318 +       n_in_i = groupStartRow(i+1) - groupStartRow(i)
319 +
320 + #ifdef IS_MPI
321 +             jstart = 1
322 +             jend = nGroupsInCol
323 + #else
324 +             jstart = i+1
325 +             jend = nGroups
326 + #endif
327 +
328 +
329 +
330 +            
331 +
332 +
333 +
334 +     haveGtypeCutoffMap = .true.
335 +   end subroutine createGtypeCutoffMap
336 +
337 +   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
338 +     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
339 +     integer, intent(in) :: cutPolicy
340 +
341 +     defaultRcut = defRcut
342 +     defaultRsw = defRsw
343 +     defaultRlist = defRlist
344 +     cutoffPolicy = cutPolicy
345 +   end subroutine setDefaultCutoffs
346 +
347 +   subroutine setCutoffPolicy(cutPolicy)
348 +
349 +     integer, intent(in) :: cutPolicy
350 +     cutoffPolicy = cutPolicy
351 +     call createGtypeCutoffMap()
352 +
353 +   end subroutine setDefaultCutoffs
354 +    
355 +    
356    subroutine setSimVariables()
357      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()
358      SIM_uses_EAM = SimUsesEAM()
272 –    SIM_uses_Shapes = SimUsesShapes()
273 –    SIM_uses_FLARB = SimUsesFLARB()
359      SIM_uses_RF = SimUsesRF()
360      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
361      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
# Line 288 | Line 373 | contains
373  
374      error = 0
375  
376 <    if (.not. haveInteractionMap) then
376 >    if (.not. haveInteractionHash) then      
377 >       myStatus = 0      
378 >       call createInteractionHash(myStatus)      
379 >       if (myStatus .ne. 0) then
380 >          write(default_error, *) 'createInteractionHash failed in doForces!'
381 >          error = -1
382 >          return
383 >       endif
384 >    endif
385  
386 <       myStatus = 0
387 <
388 <       call createInteractionMap(myStatus)
296 <
386 >    if (.not. haveGtypeCutoffMap) then        
387 >       myStatus = 0      
388 >       call createGtypeCutoffMap(myStatus)      
389         if (myStatus .ne. 0) then
390 <          write(default_error, *) 'createInteractionMap failed in doForces!'
390 >          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
391            error = -1
392            return
393         endif
# Line 356 | Line 448 | contains
448      !! interactions are used by the force field.    
449  
450      FF_uses_DirectionalAtoms = .false.
359 –    FF_uses_LennardJones = .false.
360 –    FF_uses_Electrostatics = .false.
361 –    FF_uses_Charges = .false.    
451      FF_uses_Dipoles = .false.
363 –    FF_uses_Sticky = .false.
364 –    FF_uses_StickyPower = .false.
452      FF_uses_GayBerne = .false.
453      FF_uses_EAM = .false.
367 –    FF_uses_Shapes = .false.
368 –    FF_uses_FLARB = .false.
454  
455      call getMatchingElementList(atypes, "is_Directional", .true., &
456           nMatches, MatchList)
457      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
458  
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 –
459      call getMatchingElementList(atypes, "is_Dipole", .true., &
460           nMatches, MatchList)
461 <    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
461 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
462      
463      call getMatchingElementList(atypes, "is_GayBerne", .true., &
464           nMatches, MatchList)
465 <    if (nMatches .gt. 0) then
424 <       FF_uses_GayBerne = .true.
425 <       FF_uses_DirectionalAtoms = .true.
426 <    endif
465 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
466  
467      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
468      if (nMatches .gt. 0) FF_uses_EAM = .true.
469  
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
470  
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)
471      haveSaneForceField = .true.
472  
473      !! check to make sure the FF_uses_RF setting makes sense
474  
475 <    if (FF_uses_dipoles) then
475 >    if (FF_uses_Dipoles) then
476         if (FF_uses_RF) then
477            dielect = getDielect()
478            call initialize_rf(dielect)
# Line 458 | Line 486 | contains
486         endif
487      endif
488  
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 –
489      if (FF_uses_EAM) then
490         call init_EAM_FF(my_status)
491         if (my_status /= 0) then
# Line 487 | Line 505 | contains
505         endif
506      endif
507  
490 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
491 –    endif
492 –
508      if (.not. haveNeighborList) then
509         !! Create neighbor lists
510         call expandNeighborList(nLocal, my_status)
# Line 553 | Line 568 | contains
568      integer :: localError
569      integer :: propPack_i, propPack_j
570      integer :: loopStart, loopEnd, loop
571 <
571 >    integer :: iHash
572      real(kind=dp) :: listSkin = 1.0  
573  
574      !! initialize local variables  
# Line 672 | Line 687 | contains
687               endif
688  
689   #ifdef IS_MPI
690 +             me_j = atid_col(j)
691               call get_interatomic_vector(q_group_Row(:,i), &
692                    q_group_Col(:,j), d_grp, rgrpsq)
693   #else
694 +             me_j = atid(j)
695               call get_interatomic_vector(q_group(:,i), &
696                    q_group(:,j), d_grp, rgrpsq)
697   #endif
698  
699 <             if (rgrpsq < rlistsq) then
699 >             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
700                  if (update_nlist) then
701                     nlist = nlist + 1
702  
# Line 897 | Line 914 | contains
914   #else
915               me_i = atid(i)
916   #endif
917 <             iMap = InteractionMap(me_i, me_j)%InteractionHash
917 >             iHash = InteractionHash(me_i,me_j)
918              
919 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
919 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
920  
921                  mu_i = getDipoleMoment(me_i)
922  
# Line 966 | Line 983 | contains
983      real ( kind = dp ) :: ebalance
984      integer :: me_i, me_j
985  
986 <    integer :: iMap
986 >    integer :: iHash
987  
988      r = sqrt(rijsq)
989      vpair = 0.0d0
# Line 980 | Line 997 | contains
997      me_j = atid(j)
998   #endif
999  
1000 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1000 >    iHash = InteractionHash(me_i, me_j)
1001  
1002 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
1002 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
1003         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1004      endif
1005  
1006 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
1006 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1007         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1008              pot, eFrame, f, t, do_pot)
1009  
# Line 999 | Line 1016 | contains
1016  
1017      endif
1018  
1019 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
1019 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1020         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1021              pot, A, f, t, do_pot)
1022      endif
1023  
1024 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
1024 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1025         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1026              pot, A, f, t, do_pot)
1027      endif
1028  
1029 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
1029 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1030         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1031              pot, A, f, t, do_pot)
1032      endif
1033      
1034 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
1035 <       call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036 <            pot, A, f, t, do_pot)
1034 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1035 > !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1036 > !           pot, A, f, t, do_pot)
1037      endif
1038  
1039 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1039 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1040         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1041              do_pot)
1042      endif
1043  
1044 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
1044 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1045         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1046              pot, A, f, t, do_pot)
1047      endif
1048  
1049 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
1049 >    if ( iand(iHash, SHAPE_LJ).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
# Line 1051 | Line 1068 | contains
1068      real ( kind = dp )                :: r, rc
1069      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1070  
1071 <    integer :: me_i, me_j, iMap
1071 >    integer :: me_i, me_j, iHash
1072  
1073   #ifdef IS_MPI  
1074      me_i = atid_row(i)
# Line 1061 | Line 1078 | contains
1078      me_j = atid(j)  
1079   #endif
1080  
1081 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1081 >    iHash = InteractionHash(me_i, me_j)
1082  
1083 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1083 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1084              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1085      endif
1086      
# Line 1260 | Line 1277 | contains
1277  
1278    function FF_UsesDirectionalAtoms() result(doesit)
1279      logical :: doesit
1280 <    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
1280 >    doesit = FF_uses_DirectionalAtoms
1281    end function FF_UsesDirectionalAtoms
1282  
1283    function FF_RequiresPrepairCalc() result(doesit)

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