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Comparing trunk/OOPSE-2.0/src/UseTheForce/doForces.F90 (file contents):
Revision 2268 by gezelter, Fri Jul 29 19:38:27 2005 UTC vs.
Revision 2270 by gezelter, Tue Aug 9 22:33:37 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.26 2005-07-29 19:38:27 gezelter Exp $, $Date: 2005-07-29 19:38:27 $, $Name: not supported by cvs2svn $, $Revision: 1.26 $
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 $
49  
50  
51   module doForces
# Line 78 | Line 78 | module doForces
78    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
79    INTEGER, PARAMETER:: PAIR_LOOP    = 2
80  
81 –  logical, save :: haveRlist = .false.
81    logical, save :: haveNeighborList = .false.
82    logical, save :: haveSIMvariables = .false.
83    logical, save :: haveSaneForceField = .false.
84 <  logical, save :: haveInteractionMap = .false.
84 >  logical, save :: haveInteractionHash = .false.
85 >  logical, save :: haveGtypeCutoffMap = .false.
86  
87    logical, save :: FF_uses_DirectionalAtoms
88 –  logical, save :: FF_uses_LennardJones
89 –  logical, save :: FF_uses_Electrostatics
90 –  logical, save :: FF_uses_Charges
88    logical, save :: FF_uses_Dipoles
92 –  logical, save :: FF_uses_Quadrupoles
93 –  logical, save :: FF_uses_Sticky
94 –  logical, save :: FF_uses_StickyPower
89    logical, save :: FF_uses_GayBerne
90    logical, save :: FF_uses_EAM
97 –  logical, save :: FF_uses_Shapes
98 –  logical, save :: FF_uses_FLARB
91    logical, save :: FF_uses_RF
92  
93    logical, save :: SIM_uses_DirectionalAtoms
102 –  logical, save :: SIM_uses_LennardJones
103 –  logical, save :: SIM_uses_Electrostatics
104 –  logical, save :: SIM_uses_Charges
105 –  logical, save :: SIM_uses_Dipoles
106 –  logical, save :: SIM_uses_Quadrupoles
107 –  logical, save :: SIM_uses_Sticky
108 –  logical, save :: SIM_uses_StickyPower
109 –  logical, save :: SIM_uses_GayBerne
94    logical, save :: SIM_uses_EAM
111 –  logical, save :: SIM_uses_Shapes
112 –  logical, save :: SIM_uses_FLARB
95    logical, save :: SIM_uses_RF
96    logical, save :: SIM_requires_postpair_calc
97    logical, save :: SIM_requires_prepair_calc
98    logical, save :: SIM_uses_PBC
117 –  logical, save :: SIM_uses_molecular_cutoffs
99  
119 –  !!!GO AWAY---------
120 –  !!!!!real(kind=dp), save :: rlist, rlistsq
121 –
100    public :: init_FF
101    public :: do_force_loop
102 < !  public :: setRlistDF
103 <  !public :: addInteraction
126 <  !public :: setInteractionHash
127 <  !public :: getInteractionHash
128 <  public :: createInteractionMap
129 <  public :: createRcuts
102 >  public :: createInteractionHash
103 >  public :: createGtypeCutoffMap
104  
105   #ifdef PROFILE
106    public :: getforcetime
# Line 134 | Line 108 | module doForces
108    real :: forceTimeInitial, forceTimeFinal
109    integer :: nLoops
110   #endif
137 –
138 –  type, public :: Interaction
139 –     integer :: InteractionHash
140 –     real(kind=dp) :: rCut = 0.0_dp
141 –     real(kind=dp) :: rCutSq = 0.0_dp    
142 –     real(kind=dp) :: rListSq = 0.0_dp
143 –  end type Interaction
111    
112 <  type(Interaction), dimension(:,:),allocatable :: InteractionMap
112 >  !! Variables for cutoff mapping and interaction mapping
113 >  ! Bit hash to determine pair-pair interactions.
114 >  integer, dimension(:,:), allocatable :: InteractionHash
115 >  real(kind=dp), dimension(:), allocatable :: atypeMaxCutoff
116 >  real(kind=dp), dimension(:), allocatable :: groupMaxCutoff
117 >  integer, dimension(:), allocatable :: groupToGtype
118 >  real(kind=dp), dimension(:), allocatable :: gtypeMaxCutoff
119 >  type ::gtypeCutoffs
120 >     real(kind=dp) :: rcut
121 >     real(kind=dp) :: rcutsq
122 >     real(kind=dp) :: rlistsq
123 >  end type gtypeCutoffs
124 >  type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
125    
147 –
148 –  
126   contains
127  
128 <
152 <  subroutine createInteractionMap(status)
128 >  subroutine createInteractionHash(status)
129      integer :: nAtypes
130      integer, intent(out) :: status
131      integer :: i
132      integer :: j
133 <    integer :: ihash
158 <    real(kind=dp) :: myRcut
133 >    integer :: iHash
134      !! Test Types
135      logical :: i_is_LJ
136      logical :: i_is_Elect
# Line 175 | Line 150 | contains
150      status = 0  
151  
152      if (.not. associated(atypes)) then
153 <       call handleError("atype", "atypes was not present before call of createDefaultInteractionMap!")
153 >       call handleError("atype", "atypes was not present before call of createInteractionHash!")
154         status = -1
155         return
156      endif
# Line 187 | Line 162 | contains
162         return
163      end if
164  
165 <    if (.not. allocated(InteractionMap)) then
166 <       allocate(InteractionMap(nAtypes,nAtypes))
165 >    if (.not. allocated(InteractionHash)) then
166 >       allocate(InteractionHash(nAtypes,nAtypes))
167      endif
168 +
169 +    if (.not. allocated(atypeMaxCutoff)) then
170 +       allocate(atypeMaxCutoff(nAtypes))
171 +    endif
172          
173      do i = 1, nAtypes
174         call getElementProperty(atypes, i, "is_LennardJones", i_is_LJ)
# Line 200 | Line 179 | contains
179         call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
180         call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
181  
182 +       if (i_is_LJ) then
183 +          thisCut = getDefaultLJCutoff(i)
184 +          if (thisCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisCut
185 +       endif
186 +
187 +
188 +
189         do j = i, nAtypes
190  
191            iHash = 0
# Line 242 | 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
237  
238 <    haveInteractionMap = .true.
239 <  end subroutine createInteractionMap
238 >    haveInteractionHash = .true.
239 >  end subroutine createInteractionHash
240  
241 <  ! Query each potential and return the cutoff for that potential. We
256 <  ! build the neighbor list based on the largest cutoff value for that
257 <  ! atype. Each potential can decide whether to calculate the force for
258 <  ! that atype based upon it's own cutoff.
259 <  
260 <  subroutine createRcuts(defaultRcut, defaultSkinThickness, stat)
241 >  subroutine createGtypeCutoffMap(defaultRcut, defaultSkinThickness, stat)
242  
243      real(kind=dp), intent(in), optional :: defaultRCut, defaultSkinThickness
263 –    integer :: iMap
264 –    integer :: map_i,map_j
265 –    real(kind=dp) :: thisRCut = 0.0_dp
266 –    real(kind=dp) :: actualCutoff = 0.0_dp
244      integer, intent(out) :: stat
268 –    integer :: nAtypes
269 –    integer :: myStatus
245  
246 <    stat = 0
272 <    if (.not. haveInteractionMap) then
246 >    integer :: myStatus, nAtypes
247  
248 <       call createInteractionMap(myStatus)
249 <
248 >    stat = 0
249 >    if (.not. haveInteractionHash) then
250 >       call createInteractionHash(myStatus)      
251         if (myStatus .ne. 0) then
252 <          write(default_error, *) 'createInteractionMap failed in doForces!'
252 >          write(default_error, *) 'createInteractionHash failed in doForces!'
253            stat = -1
254            return
255         endif
256      endif
257  
258      nAtypes = getSize(atypes)
284 –    !! If we pass a default rcut, set all atypes to that cutoff distance
285 –    if(present(defaultRList)) then
286 –       InteractionMap(:,:)%rCut = defaultRCut
287 –       InteractionMap(:,:)%rCutSq = defaultRCut*defaultRCut
288 –       InteractionMap(:,:)%rListSq = (defaultRCut+defaultSkinThickness)**2
289 –       haveRlist = .true.
290 –       return
291 –    end if
292 –
293 –    do map_i = 1,nAtypes
294 –       do map_j = map_i,nAtypes
295 –          iMap = InteractionMap(map_i, map_j)%InteractionHash
296 –          
297 –          if ( iand(iMap, LJ_PAIR).ne.0 ) then
298 –             ! thisRCut = getLJCutOff(map_i,map_j)
299 –             if (thisRcut > actualCutoff) actualCutoff = thisRcut
300 –          endif
301 –          
302 –          if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
303 –             ! thisRCut = getElectrostaticCutOff(map_i,map_j)
304 –             if (thisRcut > actualCutoff) actualCutoff = thisRcut
305 –          endif
306 –          
307 –          if ( iand(iMap, STICKY_PAIR).ne.0 ) then
308 –             ! thisRCut = getStickyCutOff(map_i,map_j)
309 –              if (thisRcut > actualCutoff) actualCutoff = thisRcut
310 –           endif
311 –          
312 –           if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
313 –              ! thisRCut = getStickyPowerCutOff(map_i,map_j)
314 –              if (thisRcut > actualCutoff) actualCutoff = thisRcut
315 –           endif
316 –          
317 –           if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
318 –              ! thisRCut = getGayberneCutOff(map_i,map_j)
319 –              if (thisRcut > actualCutoff) actualCutoff = thisRcut
320 –           endif
321 –          
322 –           if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
323 – !              thisRCut = getGaybrneLJCutOff(map_i,map_j)
324 –              if (thisRcut > actualCutoff) actualCutoff = thisRcut
325 –           endif
326 –          
327 –           if ( iand(iMap, EAM_PAIR).ne.0 ) then      
328 – !              thisRCut = getEAMCutOff(map_i,map_j)
329 –              if (thisRcut > actualCutoff) actualCutoff = thisRcut
330 –           endif
331 –          
332 –           if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
333 – !              thisRCut = getShapeCutOff(map_i,map_j)
334 –              if (thisRcut > actualCutoff) actualCutoff = thisRcut
335 –           endif
336 –          
337 –           if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
338 – !              thisRCut = getShapeLJCutOff(map_i,map_j)
339 –              if (thisRcut > actualCutoff) actualCutoff = thisRcut
340 –           endif
341 –           InteractionMap(map_i, map_j)%rCut = actualCutoff
342 –           InteractionMap(map_i, map_j)%rCutSq = actualCutoff * actualCutoff
343 –           InteractionMap(map_i, map_j)%rListSq = (actualCutoff + skinThickness)**2
344 –
345 –           InteractionMap(map_j, map_i)%rCut = InteractionMap(map_i, map_j)%rCut
346 –           InteractionMap(map_j, map_i)%rCutSq = InteractionMap(map_i, map_j)%rCutSq
347 –           InteractionMap(map_j, map_i)%rListSq = InteractionMap(map_i, map_j)%rListSq
348 –        end do
349 –     end do
350 –     ! now the groups
259  
260 +    do i = 1, nAtypes
261 +      
262 +       atypeMaxCutoff(i) =
263  
264 +    
265  
354 –     haveRlist = .true.
355 –  end subroutine createRcuts
266  
267  
268 < !!! THIS GOES AWAY FOR SIZE DEPENDENT CUTOFF
269 < !!$  subroutine setRlistDF( this_rlist )
360 < !!$
361 < !!$   real(kind=dp) :: this_rlist
362 < !!$
363 < !!$    rlist = this_rlist
364 < !!$    rlistsq = rlist * rlist
365 < !!$
366 < !!$    haveRlist = .true.
367 < !!$
368 < !!$  end subroutine setRlistDF
268 >     haveGtypeCutoffMap = .true.
269 >   end subroutine createGtypeCutoffMap
270  
370 –
271    subroutine setSimVariables()
272      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
373 –    SIM_uses_LennardJones = SimUsesLennardJones()
374 –    SIM_uses_Electrostatics = SimUsesElectrostatics()
375 –    SIM_uses_Charges = SimUsesCharges()
376 –    SIM_uses_Dipoles = SimUsesDipoles()
377 –    SIM_uses_Sticky = SimUsesSticky()
378 –    SIM_uses_StickyPower = SimUsesStickyPower()
379 –    SIM_uses_GayBerne = SimUsesGayBerne()
273      SIM_uses_EAM = SimUsesEAM()
381 –    SIM_uses_Shapes = SimUsesShapes()
382 –    SIM_uses_FLARB = SimUsesFLARB()
274      SIM_uses_RF = SimUsesRF()
275      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
276      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
# Line 397 | Line 288 | contains
288  
289      error = 0
290  
291 <    if (.not. haveInteractionMap) then
401 <      
291 >    if (.not. haveInteractionHash) then      
292         myStatus = 0      
293 <       call createInteractionMap(myStatus)
404 <      
293 >       call createInteractionHash(myStatus)      
294         if (myStatus .ne. 0) then
295 <          write(default_error, *) 'createInteractionMap failed in doForces!'
295 >          write(default_error, *) 'createInteractionHash failed in doForces!'
296            error = -1
297            return
298         endif
299      endif
300  
301 +    if (.not. haveGtypeCutoffMap) then        
302 +       myStatus = 0      
303 +       call createGtypeCutoffMap(myStatus)      
304 +       if (myStatus .ne. 0) then
305 +          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
306 +          error = -1
307 +          return
308 +       endif
309 +    endif
310 +
311      if (.not. haveSIMvariables) then
312         call setSimVariables()
313      endif
# Line 464 | Line 363 | contains
363      !! interactions are used by the force field.    
364  
365      FF_uses_DirectionalAtoms = .false.
467 –    FF_uses_LennardJones = .false.
468 –    FF_uses_Electrostatics = .false.
469 –    FF_uses_Charges = .false.    
366      FF_uses_Dipoles = .false.
471 –    FF_uses_Sticky = .false.
472 –    FF_uses_StickyPower = .false.
367      FF_uses_GayBerne = .false.
368      FF_uses_EAM = .false.
475 –    FF_uses_Shapes = .false.
476 –    FF_uses_FLARB = .false.
369  
370      call getMatchingElementList(atypes, "is_Directional", .true., &
371           nMatches, MatchList)
372      if (nMatches .gt. 0) FF_uses_DirectionalAtoms = .true.
373  
482 –    call getMatchingElementList(atypes, "is_LennardJones", .true., &
483 –         nMatches, MatchList)
484 –    if (nMatches .gt. 0) FF_uses_LennardJones = .true.
485 –
486 –    call getMatchingElementList(atypes, "is_Electrostatic", .true., &
487 –         nMatches, MatchList)
488 –    if (nMatches .gt. 0) then
489 –       FF_uses_Electrostatics = .true.
490 –    endif
491 –
492 –    call getMatchingElementList(atypes, "is_Charge", .true., &
493 –         nMatches, MatchList)
494 –    if (nMatches .gt. 0) then
495 –       FF_uses_Charges = .true.  
496 –       FF_uses_Electrostatics = .true.
497 –    endif
498 –
374      call getMatchingElementList(atypes, "is_Dipole", .true., &
375           nMatches, MatchList)
376 <    if (nMatches .gt. 0) then
502 <       FF_uses_Dipoles = .true.
503 <       FF_uses_Electrostatics = .true.
504 <       FF_uses_DirectionalAtoms = .true.
505 <    endif
506 <
507 <    call getMatchingElementList(atypes, "is_Quadrupole", .true., &
508 <         nMatches, MatchList)
509 <    if (nMatches .gt. 0) then
510 <       FF_uses_Quadrupoles = .true.
511 <       FF_uses_Electrostatics = .true.
512 <       FF_uses_DirectionalAtoms = .true.
513 <    endif
514 <
515 <    call getMatchingElementList(atypes, "is_Sticky", .true., nMatches, &
516 <         MatchList)
517 <    if (nMatches .gt. 0) then
518 <       FF_uses_Sticky = .true.
519 <       FF_uses_DirectionalAtoms = .true.
520 <    endif
521 <
522 <    call getMatchingElementList(atypes, "is_StickyPower", .true., nMatches, &
523 <         MatchList)
524 <    if (nMatches .gt. 0) then
525 <       FF_uses_StickyPower = .true.
526 <       FF_uses_DirectionalAtoms = .true.
527 <    endif
376 >    if (nMatches .gt. 0) FF_uses_Dipoles = .true.
377      
378      call getMatchingElementList(atypes, "is_GayBerne", .true., &
379           nMatches, MatchList)
380 <    if (nMatches .gt. 0) then
532 <       FF_uses_GayBerne = .true.
533 <       FF_uses_DirectionalAtoms = .true.
534 <    endif
380 >    if (nMatches .gt. 0) FF_uses_GayBerne = .true.
381  
382      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
383      if (nMatches .gt. 0) FF_uses_EAM = .true.
384  
539 –    call getMatchingElementList(atypes, "is_Shape", .true., &
540 –         nMatches, MatchList)
541 –    if (nMatches .gt. 0) then
542 –       FF_uses_Shapes = .true.
543 –       FF_uses_DirectionalAtoms = .true.
544 –    endif
385  
546 –    call getMatchingElementList(atypes, "is_FLARB", .true., &
547 –         nMatches, MatchList)
548 –    if (nMatches .gt. 0) FF_uses_FLARB = .true.
549 –
550 –    !! Assume sanity (for the sake of argument)
386      haveSaneForceField = .true.
387  
388      !! check to make sure the FF_uses_RF setting makes sense
389  
390 <    if (FF_uses_dipoles) then
390 >    if (FF_uses_Dipoles) then
391         if (FF_uses_RF) then
392            dielect = getDielect()
393            call initialize_rf(dielect)
# Line 566 | Line 401 | contains
401         endif
402      endif
403  
569 –    !sticky module does not contain check_sticky_FF anymore
570 –    !if (FF_uses_sticky) then
571 –    !   call check_sticky_FF(my_status)
572 –    !   if (my_status /= 0) then
573 –    !      thisStat = -1
574 –    !      haveSaneForceField = .false.
575 –    !      return
576 –    !   end if
577 –    !endif
578 –
404      if (FF_uses_EAM) then
405         call init_EAM_FF(my_status)
406         if (my_status /= 0) then
# Line 595 | Line 420 | contains
420         endif
421      endif
422  
598 –    if (FF_uses_GayBerne .and. FF_uses_LennardJones) then
599 –    endif
600 –
423      if (.not. haveNeighborList) then
424         !! Create neighbor lists
425         call expandNeighborList(nLocal, my_status)
# Line 661 | Line 483 | contains
483      integer :: localError
484      integer :: propPack_i, propPack_j
485      integer :: loopStart, loopEnd, loop
486 <    integer :: iMap
486 >    integer :: iHash
487      real(kind=dp) :: listSkin = 1.0  
488  
489      !! initialize local variables  
# Line 795 | Line 617 | contains
617                    q_group(:,j), d_grp, rgrpsq)
618   #endif
619  
620 <             if (rgrpsq < InteractionMap(me_i,me_j)%rListsq) then
620 >             if (rgrpsq < InteractionHash(me_i,me_j)%rListsq) then
621                  if (update_nlist) then
622                     nlist = nlist + 1
623  
# Line 1013 | Line 835 | contains
835   #else
836               me_i = atid(i)
837   #endif
838 <             iMap = InteractionMap(me_i, me_j)%InteractionHash
838 >             iHash = InteractionHash(me_i,me_j)
839              
840 <             if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
840 >             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
841  
842                  mu_i = getDipoleMoment(me_i)
843  
# Line 1082 | Line 904 | contains
904      real ( kind = dp ) :: ebalance
905      integer :: me_i, me_j
906  
907 <    integer :: iMap
907 >    integer :: iHash
908  
909      r = sqrt(rijsq)
910      vpair = 0.0d0
# Line 1096 | Line 918 | contains
918      me_j = atid(j)
919   #endif
920  
921 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
921 >    iHash = InteractionHash(me_i, me_j)
922  
923 <    if ( iand(iMap, LJ_PAIR).ne.0 ) then
923 >    if ( iand(iHash, LJ_PAIR).ne.0 ) then
924         call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
925      endif
926  
927 <    if ( iand(iMap, ELECTROSTATIC_PAIR).ne.0 ) then
927 >    if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
928         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
929              pot, eFrame, f, t, do_pot)
930  
# Line 1115 | Line 937 | contains
937  
938      endif
939  
940 <    if ( iand(iMap, STICKY_PAIR).ne.0 ) then
940 >    if ( iand(iHash, STICKY_PAIR).ne.0 ) then
941         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
942              pot, A, f, t, do_pot)
943      endif
944  
945 <    if ( iand(iMap, STICKYPOWER_PAIR).ne.0 ) then
945 >    if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
946         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
947              pot, A, f, t, do_pot)
948      endif
949  
950 <    if ( iand(iMap, GAYBERNE_PAIR).ne.0 ) then
950 >    if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
951         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
952              pot, A, f, t, do_pot)
953      endif
954      
955 <    if ( iand(iMap, GAYBERNE_LJ).ne.0 ) then
955 >    if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
956   !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
957   !           pot, A, f, t, do_pot)
958      endif
959  
960 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
960 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
961         call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
962              do_pot)
963      endif
964  
965 <    if ( iand(iMap, SHAPE_PAIR).ne.0 ) then      
965 >    if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
966         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
967              pot, A, f, t, do_pot)
968      endif
969  
970 <    if ( iand(iMap, SHAPE_LJ).ne.0 ) then      
970 >    if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
971         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
972              pot, A, f, t, do_pot)
973      endif
# Line 1167 | Line 989 | contains
989      real ( kind = dp )                :: r, rc
990      real ( kind = dp ), intent(inout) :: d(3), dc(3)
991  
992 <    integer :: me_i, me_j, iMap
992 >    integer :: me_i, me_j, iHash
993  
994   #ifdef IS_MPI  
995      me_i = atid_row(i)
# Line 1177 | Line 999 | contains
999      me_j = atid(j)  
1000   #endif
1001  
1002 <    iMap = InteractionMap(me_i, me_j)%InteractionHash
1002 >    iHash = InteractionHash(me_i, me_j)
1003  
1004 <    if ( iand(iMap, EAM_PAIR).ne.0 ) then      
1004 >    if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1005              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1006      endif
1007      
# Line 1376 | Line 1198 | contains
1198  
1199    function FF_UsesDirectionalAtoms() result(doesit)
1200      logical :: doesit
1201 <    doesit = FF_uses_DirectionalAtoms .or. FF_uses_Dipoles .or. &
1380 <         FF_uses_Quadrupoles .or. FF_uses_Sticky .or. &
1381 <         FF_uses_StickyPower .or. FF_uses_GayBerne .or. FF_uses_Shapes
1201 >    doesit = FF_uses_DirectionalAtoms
1202    end function FF_UsesDirectionalAtoms
1203  
1204    function FF_RequiresPrepairCalc() result(doesit)

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