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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2357 by chuckv, Wed Oct 12 20:18:17 2005 UTC vs.
Revision 2722 by gezelter, Thu Apr 20 18:24:24 2006 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.56 2005-10-12 20:18:01 chuckv Exp $, $Date: 2005-10-12 20:18:01 $, $Name: not supported by cvs2svn $, $Revision: 1.56 $
48 > !! @version $Id: doForces.F90,v 1.79 2006-04-20 18:24:24 gezelter Exp $, $Date: 2006-04-20 18:24:24 $, $Name: not supported by cvs2svn $, $Revision: 1.79 $
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_module
62 <  use gb_pair
61 >  use gayberne
62    use shapes
63    use vector_class
64    use eam
65 +  use suttonchen
66    use status
67 +  use interpolation
68   #ifdef IS_MPI
69    use mpiSimulation
70   #endif
# Line 72 | Line 73 | module doForces
73    PRIVATE
74  
75   #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 –
80    INTEGER, PARAMETER:: PREPAIR_LOOP = 1
81    INTEGER, PARAMETER:: PAIR_LOOP    = 2
82 +  INTEGER, PARAMETER:: np = 500
83  
84    logical, save :: haveNeighborList = .false.
85    logical, save :: haveSIMvariables = .false.
# Line 87 | Line 87 | module doForces
87    logical, save :: haveInteractionHash = .false.
88    logical, save :: haveGtypeCutoffMap = .false.
89    logical, save :: haveDefaultCutoffs = .false.
90 <  logical, save :: haveRlist = .false.
90 >  logical, save :: haveSkinThickness = .false.
91 >  logical, save :: haveElectrostaticSummationMethod = .false.
92 >  logical, save :: haveCutoffPolicy = .false.
93 >  logical, save :: VisitCutoffsAfterComputing = .false.
94 >  logical, save :: haveSplineSqrt = .false.
95  
96    logical, save :: FF_uses_DirectionalAtoms
97    logical, save :: FF_uses_Dipoles
98    logical, save :: FF_uses_GayBerne
99    logical, save :: FF_uses_EAM
100 +  logical, save :: FF_uses_SC
101 +  logical, save :: FF_uses_MEAM
102 +
103  
104    logical, save :: SIM_uses_DirectionalAtoms
105    logical, save :: SIM_uses_EAM
106 +  logical, save :: SIM_uses_SC
107 +  logical, save :: SIM_uses_MEAM
108    logical, save :: SIM_requires_postpair_calc
109    logical, save :: SIM_requires_prepair_calc
110    logical, save :: SIM_uses_PBC
111  
112    integer, save :: electrostaticSummationMethod
113 +  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
114  
115 +  real(kind=dp), save :: defaultRcut, defaultRsw, largestRcut
116 +  real(kind=dp), save :: skinThickness
117 +  logical, save :: defaultDoShift
118 +
119    public :: init_FF
120 <  public :: setDefaultCutoffs
120 >  public :: setCutoffs
121 >  public :: cWasLame
122 >  public :: setElectrostaticMethod
123 >  public :: setCutoffPolicy
124 >  public :: setSkinThickness
125    public :: do_force_loop
108 –  public :: createInteractionHash
109 –  public :: createGtypeCutoffMap
110 –  public :: getStickyCut
111 –  public :: getStickyPowerCut
112 –  public :: getGayBerneCut
113 –  public :: getEAMCut
114 –  public :: getShapeCut
126  
127   #ifdef PROFILE
128    public :: getforcetime
# Line 139 | Line 150 | module doForces
150    end type gtypeCutoffs
151    type(gtypeCutoffs), dimension(:,:), allocatable :: gtypeCutoffMap
152  
153 <  integer, save :: cutoffPolicy = TRADITIONAL_CUTOFF_POLICY
154 <  real(kind=dp),save :: defaultRcut, defaultRsw, defaultRlist
155 <  real(kind=dp),save :: listSkin
153 >  ! variables for the spline of the sqrt
154 >  type(cubicSpline), save :: splineSqrt
155 >  logical, save :: useSpline = .true.
156    
157 +
158   contains
159  
160 <  subroutine createInteractionHash(status)
160 >  subroutine createInteractionHash()
161      integer :: nAtypes
150 –    integer, intent(out) :: status
162      integer :: i
163      integer :: j
164      integer :: iHash
# Line 159 | Line 170 | contains
170      logical :: i_is_GB
171      logical :: i_is_EAM
172      logical :: i_is_Shape
173 +    logical :: i_is_SC
174 +    logical :: i_is_MEAM
175      logical :: j_is_LJ
176      logical :: j_is_Elect
177      logical :: j_is_Sticky
# Line 166 | Line 179 | contains
179      logical :: j_is_GB
180      logical :: j_is_EAM
181      logical :: j_is_Shape
182 +    logical :: j_is_SC
183 +    logical :: j_is_MEAM
184      real(kind=dp) :: myRcut
185  
171 –    status = 0  
172 –
186      if (.not. associated(atypes)) then
187 <       call handleError("atype", "atypes was not present before call of createInteractionHash!")
175 <       status = -1
187 >       call handleError("doForces", "atypes was not present before call of createInteractionHash!")
188         return
189      endif
190      
191      nAtypes = getSize(atypes)
192      
193      if (nAtypes == 0) then
194 <       status = -1
194 >       call handleError("doForces", "nAtypes was zero during call of createInteractionHash!")
195         return
196      end if
197  
# Line 205 | Line 217 | contains
217         call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
218         call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
219         call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
220 +       call getElementProperty(atypes, i, "is_SC", i_is_SC)
221 +       call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
222  
223         do j = i, nAtypes
224  
# Line 218 | Line 232 | contains
232            call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
233            call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
234            call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
235 +          call getElementProperty(atypes, j, "is_SC", j_is_SC)
236 +          call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
237  
238            if (i_is_LJ .and. j_is_LJ) then
239               iHash = ior(iHash, LJ_PAIR)            
# Line 239 | Line 255 | contains
255               iHash = ior(iHash, EAM_PAIR)
256            endif
257  
258 +          if (i_is_SC .and. j_is_SC) then
259 +             iHash = ior(iHash, SC_PAIR)
260 +          endif
261 +
262            if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
263            if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
264            if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
# Line 258 | Line 278 | contains
278      haveInteractionHash = .true.
279    end subroutine createInteractionHash
280  
281 <  subroutine createGtypeCutoffMap(stat)
281 >  subroutine createGtypeCutoffMap()
282  
263 –    integer, intent(out), optional :: stat
283      logical :: i_is_LJ
284      logical :: i_is_Elect
285      logical :: i_is_Sticky
# Line 268 | Line 287 | contains
287      logical :: i_is_GB
288      logical :: i_is_EAM
289      logical :: i_is_Shape
290 +    logical :: i_is_SC
291      logical :: GtypeFound
292  
293      integer :: myStatus, nAtypes,  i, j, istart, iend, jstart, jend
# Line 275 | Line 295 | contains
295      integer :: nGroupsInRow
296      integer :: nGroupsInCol
297      integer :: nGroupTypesRow,nGroupTypesCol
298 <    real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol, skin
298 >    real(kind=dp):: thisSigma, bigSigma, thisRcut, tradRcut, tol
299      real(kind=dp) :: biggestAtypeCutoff
300  
281 –    stat = 0
301      if (.not. haveInteractionHash) then
302 <       call createInteractionHash(myStatus)      
284 <       if (myStatus .ne. 0) then
285 <          write(default_error, *) 'createInteractionHash failed in doForces!'
286 <          stat = -1
287 <          return
288 <       endif
302 >       call createInteractionHash()      
303      endif
304   #ifdef IS_MPI
305      nGroupsInRow = getNgroupsInRow(plan_group_row)
# Line 303 | Line 317 | contains
317            call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
318            call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
319            call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
320 <          
320 >          call getElementProperty(atypes, i, "is_SC", i_is_SC)
321  
322            if (haveDefaultCutoffs) then
323               atypeMaxCutoff(i) = defaultRcut
# Line 336 | Line 350 | contains
350                  thisRcut = getShapeCut(i)
351                  if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
352               endif
353 +             if (i_is_SC) then
354 +                thisRcut = getSCCut(i)
355 +                if (thisRCut .gt. atypeMaxCutoff(i)) atypeMaxCutoff(i) = thisRCut
356 +             endif
357            endif
358 <          
341 <          
358 >                    
359            if (atypeMaxCutoff(i).gt.biggestAtypeCutoff) then
360               biggestAtypeCutoff = atypeMaxCutoff(i)
361            endif
362  
363         endif
364      enddo
348 –  
349 –
365      
366      istart = 1
367      jstart = 1
# Line 390 | Line 405 | contains
405         allocate(groupToGtypeCol(jend))
406      end if
407  
408 <    if(.not.associated(groupToGtypeCol)) then
409 <       allocate(groupToGtypeCol(jend))
408 >    if(.not.associated(groupMaxCutoffCol)) then
409 >       allocate(groupMaxCutoffCol(jend))
410      else
411 <       deallocate(groupToGtypeCol)
412 <       allocate(groupToGtypeCol(jend))
411 >       deallocate(groupMaxCutoffCol)
412 >       allocate(groupMaxCutoffCol(jend))
413      end if
414      if(.not.associated(gtypeMaxCutoffCol)) then
415         allocate(gtypeMaxCutoffCol(jend))
# Line 417 | Line 432 | contains
432      
433      tol = 1.0d-6
434      nGroupTypesRow = 0
435 <
435 >    nGroupTypesCol = 0
436      do i = istart, iend      
437         n_in_i = groupStartRow(i+1) - groupStartRow(i)
438         groupMaxCutoffRow(i) = 0.0_dp
# Line 432 | Line 447 | contains
447               groupMaxCutoffRow(i)=atypeMaxCutoff(me_i)
448            endif          
449         enddo
435 –
450         if (nGroupTypesRow.eq.0) then
451            nGroupTypesRow = nGroupTypesRow + 1
452            gtypeMaxCutoffRow(nGroupTypesRow) = groupMaxCutoffRow(i)
# Line 495 | Line 509 | contains
509      groupMaxCutoffCol => groupMaxCutoffRow
510   #endif
511  
498 –
499 –
500 –
501 –
512      !! allocate the gtypeCutoffMap here.
513      allocate(gtypeCutoffMap(nGroupTypesRow,nGroupTypesCol))
514      !! then we do a double loop over all the group TYPES to find the cutoff
515      !! map between groups of two types
516      tradRcut = max(maxval(gtypeMaxCutoffRow),maxval(gtypeMaxCutoffCol))
517  
518 <    do i = 1, nGroupTypesRow
518 >    do i = 1, nGroupTypesRow      
519         do j = 1, nGroupTypesCol
520        
521            select case(cutoffPolicy)
# Line 520 | Line 530 | contains
530               return
531            end select
532            gtypeCutoffMap(i,j)%rcut = thisRcut
533 +          
534 +          if (thisRcut.gt.largestRcut) largestRcut = thisRcut
535 +
536            gtypeCutoffMap(i,j)%rcutsq = thisRcut*thisRcut
537 <          skin = defaultRlist - defaultRcut
538 <          listSkin = skin ! set neighbor list skin thickness
539 <          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skin)**2
537 >
538 >          if (.not.haveSkinThickness) then
539 >             skinThickness = 1.0_dp
540 >          endif
541  
542 +          gtypeCutoffMap(i,j)%rlistsq = (thisRcut + skinThickness)**2
543 +
544            ! sanity check
545  
546            if (haveDefaultCutoffs) then
# Line 534 | Line 550 | contains
550            endif
551         enddo
552      enddo
553 +
554      if(allocated(gtypeMaxCutoffRow)) deallocate(gtypeMaxCutoffRow)
555      if(allocated(groupMaxCutoffRow)) deallocate(groupMaxCutoffRow)
556      if(allocated(atypeMaxCutoff)) deallocate(atypeMaxCutoff)
# Line 547 | Line 564 | contains
564      haveGtypeCutoffMap = .true.
565     end subroutine createGtypeCutoffMap
566  
567 <   subroutine setDefaultCutoffs(defRcut, defRsw, defRlist, cutPolicy)
551 <     real(kind=dp),intent(in) :: defRcut, defRsw, defRlist
552 <     integer, intent(in) :: cutPolicy
567 >   subroutine setCutoffs(defRcut, defRsw)
568  
569 +     real(kind=dp),intent(in) :: defRcut, defRsw
570 +     character(len = statusMsgSize) :: errMsg
571 +     integer :: localError
572 +
573       defaultRcut = defRcut
574       defaultRsw = defRsw
575 <     defaultRlist = defRlist
576 <     cutoffPolicy = cutPolicy
577 <
575 >    
576 >     defaultDoShift = .false.
577 >     if (abs(defaultRcut-defaultRsw) .lt. 0.0001) then
578 >        
579 >        write(errMsg, *) &
580 >             'cutoffRadius and switchingRadius are set to the same', newline &
581 >             // tab, 'value.  OOPSE will use shifted ', newline &
582 >             // tab, 'potentials instead of switching functions.'
583 >        
584 >        call handleInfo("setCutoffs", errMsg)
585 >        
586 >        defaultDoShift = .true.
587 >        
588 >     endif
589 >    
590 >     localError = 0
591 >     call setLJDefaultCutoff( defaultRcut, defaultDoShift )
592 >     call setElectrostaticCutoffRadius( defaultRcut, defaultRsw )
593 >     call setCutoffEAM( defaultRcut )
594 >     call setCutoffSC( defaultRcut )
595 >     call set_switch(defaultRsw, defaultRcut)
596 >     call setHmatDangerousRcutValue(defaultRcut)
597 >     call setupSplineSqrt(defaultRcut)
598 >        
599       haveDefaultCutoffs = .true.
600 <   end subroutine setDefaultCutoffs
600 >     haveGtypeCutoffMap = .false.
601  
602 <   subroutine setCutoffPolicy(cutPolicy)
602 >   end subroutine setCutoffs
603  
604 +   subroutine cWasLame()
605 +    
606 +     VisitCutoffsAfterComputing = .true.
607 +     return
608 +    
609 +   end subroutine cWasLame
610 +  
611 +   subroutine setCutoffPolicy(cutPolicy)
612 +    
613       integer, intent(in) :: cutPolicy
614 +    
615       cutoffPolicy = cutPolicy
616 <     call createGtypeCutoffMap()
617 <   end subroutine setCutoffPolicy
568 <    
616 >     haveCutoffPolicy = .true.
617 >     haveGtypeCutoffMap = .false.
618      
619 <  subroutine setSimVariables()
620 <    SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
621 <    SIM_uses_EAM = SimUsesEAM()
573 <    SIM_requires_postpair_calc = SimRequiresPostpairCalc()
574 <    SIM_requires_prepair_calc = SimRequiresPrepairCalc()
575 <    SIM_uses_PBC = SimUsesPBC()
619 >   end subroutine setCutoffPolicy
620 >  
621 >   subroutine setElectrostaticMethod( thisESM )
622  
623 <    haveSIMvariables = .true.
623 >     integer, intent(in) :: thisESM
624  
625 <    return
626 <  end subroutine setSimVariables
625 >     electrostaticSummationMethod = thisESM
626 >     haveElectrostaticSummationMethod = .true.
627 >    
628 >   end subroutine setElectrostaticMethod
629  
630 +   subroutine setSkinThickness( thisSkin )
631 +    
632 +     real(kind=dp), intent(in) :: thisSkin
633 +    
634 +     skinThickness = thisSkin
635 +     haveSkinThickness = .true.    
636 +     haveGtypeCutoffMap = .false.
637 +    
638 +   end subroutine setSkinThickness
639 +      
640 +   subroutine setSimVariables()
641 +     SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
642 +     SIM_uses_EAM = SimUsesEAM()
643 +     SIM_requires_postpair_calc = SimRequiresPostpairCalc()
644 +     SIM_requires_prepair_calc = SimRequiresPrepairCalc()
645 +     SIM_uses_PBC = SimUsesPBC()
646 +     SIM_uses_SC = SimUsesSC()
647 +    
648 +     haveSIMvariables = .true.
649 +    
650 +     return
651 +   end subroutine setSimVariables
652 +
653    subroutine doReadyCheck(error)
654      integer, intent(out) :: error
584 –
655      integer :: myStatus
656  
657      error = 0
658  
659      if (.not. haveInteractionHash) then      
660 <       myStatus = 0      
591 <       call createInteractionHash(myStatus)      
592 <       if (myStatus .ne. 0) then
593 <          write(default_error, *) 'createInteractionHash failed in doForces!'
594 <          error = -1
595 <          return
596 <       endif
660 >       call createInteractionHash()      
661      endif
662  
663      if (.not. haveGtypeCutoffMap) then        
664 <       myStatus = 0      
601 <       call createGtypeCutoffMap(myStatus)      
602 <       if (myStatus .ne. 0) then
603 <          write(default_error, *) 'createGtypeCutoffMap failed in doForces!'
604 <          error = -1
605 <          return
606 <       endif
664 >       call createGtypeCutoffMap()      
665      endif
666  
667 +    if (VisitCutoffsAfterComputing) then
668 +       call set_switch(largestRcut, largestRcut)      
669 +       call setHmatDangerousRcutValue(largestRcut)
670 +       call setLJsplineRmax(largestRcut)
671 +       call setCutoffEAM(largestRcut)
672 +       call setCutoffSC(largestRcut)
673 +       VisitCutoffsAfterComputing = .false.
674 +    endif
675 +
676 +    if (.not. haveSplineSqrt) then
677 +       call setupSplineSqrt(largestRcut)
678 +    endif
679 +
680      if (.not. haveSIMvariables) then
681         call setSimVariables()
682      endif
683  
613 –  !  if (.not. haveRlist) then
614 –  !     write(default_error, *) 'rList has not been set in doForces!'
615 –  !     error = -1
616 –  !     return
617 –  !  endif
618 –
684      if (.not. haveNeighborList) then
685         write(default_error, *) 'neighbor list has not been initialized in doForces!'
686         error = -1
687         return
688      end if
689 <
689 >    
690      if (.not. haveSaneForceField) then
691         write(default_error, *) 'Force Field is not sane in doForces!'
692         error = -1
693         return
694      end if
695 <
695 >    
696   #ifdef IS_MPI
697      if (.not. isMPISimSet()) then
698         write(default_error,*) "ERROR: mpiSimulation has not been initialized!"
# Line 639 | Line 704 | contains
704    end subroutine doReadyCheck
705  
706  
707 <  subroutine init_FF(thisESM, thisStat)
707 >  subroutine init_FF(thisStat)
708  
644 –    integer, intent(in) :: thisESM
709      integer, intent(out) :: thisStat  
710      integer :: my_status, nMatches
711      integer, pointer :: MatchList(:) => null()
648 –    real(kind=dp) :: rcut, rrf, rt, dielect
712  
713      !! assume things are copacetic, unless they aren't
714      thisStat = 0
715  
653 –    electrostaticSummationMethod = thisESM
654 –
716      !! init_FF is called *after* all of the atom types have been
717      !! defined in atype_module using the new_atype subroutine.
718      !!
# Line 662 | Line 723 | contains
723      FF_uses_Dipoles = .false.
724      FF_uses_GayBerne = .false.
725      FF_uses_EAM = .false.
726 +    FF_uses_SC = .false.
727  
728      call getMatchingElementList(atypes, "is_Directional", .true., &
729           nMatches, MatchList)
# Line 678 | Line 740 | contains
740      call getMatchingElementList(atypes, "is_EAM", .true., nMatches, MatchList)
741      if (nMatches .gt. 0) FF_uses_EAM = .true.
742  
743 +    call getMatchingElementList(atypes, "is_SC", .true., nMatches, MatchList)
744 +    if (nMatches .gt. 0) FF_uses_SC = .true.
745  
682 –    haveSaneForceField = .true.
746  
747 <    !! check to make sure the reaction field setting makes sense
685 <
686 <    if (FF_uses_Dipoles) then
687 <       if (electrostaticSummationMethod == REACTION_FIELD) then
688 <          dielect = getDielect()
689 <          call initialize_rf(dielect)
690 <       endif
691 <    else
692 <       if (electrostaticSummationMethod == REACTION_FIELD) then
693 <          write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
694 <          thisStat = -1
695 <          haveSaneForceField = .false.
696 <          return
697 <       endif
698 <    endif
747 >    haveSaneForceField = .true.
748  
749      if (FF_uses_EAM) then
750         call init_EAM_FF(my_status)
# Line 707 | Line 756 | contains
756         end if
757      endif
758  
710 –    if (FF_uses_GayBerne) then
711 –       call check_gb_pair_FF(my_status)
712 –       if (my_status .ne. 0) then
713 –          thisStat = -1
714 –          haveSaneForceField = .false.
715 –          return
716 –       endif
717 –    endif
718 –
759      if (.not. haveNeighborList) then
760         !! Create neighbor lists
761         call expandNeighborList(nLocal, my_status)
# Line 749 | Line 789 | contains
789  
790      !! Stress Tensor
791      real( kind = dp), dimension(9) :: tau  
792 <    real ( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot
792 >    real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
793      logical ( kind = 2) :: do_pot_c, do_stress_c
794      logical :: do_pot
795      logical :: do_stress
796      logical :: in_switching_region
797   #ifdef IS_MPI
798 <    real( kind = DP ), dimension(POT_ARRAY_SIZE) :: pot_local
798 >    real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
799      integer :: nAtomsInRow
800      integer :: nAtomsInCol
801      integer :: nprocs
# Line 770 | Line 810 | contains
810      integer :: nlist
811      real( kind = DP ) :: ratmsq, rgrpsq, rgrp, vpair, vij
812      real( kind = DP ) :: sw, dswdr, swderiv, mf
813 +    real( kind = DP ) :: rVal
814      real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
815      real(kind=dp) :: rfpot, mu_i, virial
816 +    real(kind=dp):: rCut
817      integer :: me_i, me_j, n_in_i, n_in_j
818      logical :: is_dp_i
819      integer :: neighborListSize
# Line 780 | Line 822 | contains
822      integer :: propPack_i, propPack_j
823      integer :: loopStart, loopEnd, loop
824      integer :: iHash
825 +    integer :: i1
826    
827  
828      !! initialize local variables  
# Line 844 | Line 887 | contains
887         ! (but only on the first time through):
888         if (loop .eq. loopStart) then
889   #ifdef IS_MPI
890 <          call checkNeighborList(nGroupsInRow, q_group_row, listSkin, &
890 >          call checkNeighborList(nGroupsInRow, q_group_row, skinThickness, &
891                 update_nlist)
892   #else
893 <          call checkNeighborList(nGroups, q_group, listSkin, &
893 >          call checkNeighborList(nGroups, q_group, skinThickness, &
894                 update_nlist)
895   #endif
896         endif
# Line 927 | Line 970 | contains
970  
971                     list(nlist) = j
972                  endif
973 <
974 <                if (loop .eq. PAIR_LOOP) then
932 <                   vij = 0.0d0
933 <                   fij(1:3) = 0.0d0
934 <                endif
935 <
936 <                call get_switch(rgrpsq, sw, dswdr, rgrp, group_switch, &
937 <                     in_switching_region)
938 <
939 <                n_in_j = groupStartCol(j+1) - groupStartCol(j)
940 <
941 <                do ia = groupStartRow(i), groupStartRow(i+1)-1
942 <
943 <                   atom1 = groupListRow(ia)
944 <
945 <                   inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
946 <
947 <                      atom2 = groupListCol(jb)
948 <
949 <                      if (skipThisPair(atom1, atom2)) cycle inner
950 <
951 <                      if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
952 <                         d_atm(1:3) = d_grp(1:3)
953 <                         ratmsq = rgrpsq
954 <                      else
955 < #ifdef IS_MPI
956 <                         call get_interatomic_vector(q_Row(:,atom1), &
957 <                              q_Col(:,atom2), d_atm, ratmsq)
958 < #else
959 <                         call get_interatomic_vector(q(:,atom1), &
960 <                              q(:,atom2), d_atm, ratmsq)
961 < #endif
962 <                      endif
973 >                
974 >                if (rgrpsq < gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCutsq) then
975  
976 <                      if (loop .eq. PREPAIR_LOOP) then
976 >                   rCut = gtypeCutoffMap(groupToGtypeRow(i),groupToGtypeCol(j))%rCut
977 >                   if (loop .eq. PAIR_LOOP) then
978 >                      vij = 0.0d0
979 >                      fij(1) = 0.0_dp
980 >                      fij(2) = 0.0_dp
981 >                      fij(3) = 0.0_dp
982 >                   endif
983 >                  
984 >                   call get_switch(rgrpsq, sw, dswdr,rgrp, in_switching_region)
985 >                  
986 >                   n_in_j = groupStartCol(j+1) - groupStartCol(j)
987 >                  
988 >                   do ia = groupStartRow(i), groupStartRow(i+1)-1
989 >                      
990 >                      atom1 = groupListRow(ia)
991 >                      
992 >                      inner: do jb = groupStartCol(j), groupStartCol(j+1)-1
993 >                        
994 >                         atom2 = groupListCol(jb)
995 >                        
996 >                         if (skipThisPair(atom1, atom2))  cycle inner
997 >                        
998 >                         if ((n_in_i .eq. 1).and.(n_in_j .eq. 1)) then
999 >                            d_atm(1) = d_grp(1)
1000 >                            d_atm(2) = d_grp(2)
1001 >                            d_atm(3) = d_grp(3)
1002 >                            ratmsq = rgrpsq
1003 >                         else
1004 > #ifdef IS_MPI
1005 >                            call get_interatomic_vector(q_Row(:,atom1), &
1006 >                                 q_Col(:,atom2), d_atm, ratmsq)
1007 > #else
1008 >                            call get_interatomic_vector(q(:,atom1), &
1009 >                                 q(:,atom2), d_atm, ratmsq)
1010 > #endif
1011 >                         endif
1012 >                        
1013 >                         if (loop .eq. PREPAIR_LOOP) then
1014   #ifdef IS_MPI                      
1015 <                         call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016 <                              rgrpsq, d_grp, do_pot, do_stress, &
1017 <                              eFrame, A, f, t, pot_local)
1015 >                            call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1016 >                                 rgrpsq, d_grp, rCut, do_pot, do_stress, &
1017 >                                 eFrame, A, f, t, pot_local)
1018   #else
1019 <                         call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1020 <                              rgrpsq, d_grp, do_pot, do_stress, &
1021 <                              eFrame, A, f, t, pot)
1019 >                            call do_prepair(atom1, atom2, ratmsq, d_atm, sw, &
1020 >                                 rgrpsq, d_grp, rCut, do_pot, do_stress, &
1021 >                                 eFrame, A, f, t, pot)
1022   #endif                                              
1023 <                      else
1023 >                         else
1024   #ifdef IS_MPI                      
1025 <                         call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026 <                              do_pot, &
1027 <                              eFrame, A, f, t, pot_local, vpair, fpair)
1025 >                            call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1026 >                                 do_pot, eFrame, A, f, t, pot_local, vpair, &
1027 >                                 fpair, d_grp, rgrp, rCut)
1028   #else
1029 <                         call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1030 <                              do_pot,  &
1031 <                              eFrame, A, f, t, pot, vpair, fpair)
1029 >                            call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
1030 >                                 do_pot, eFrame, A, f, t, pot, vpair, fpair, &
1031 >                                 d_grp, rgrp, rCut)
1032   #endif
1033 +                            vij = vij + vpair
1034 +                            fij(1) = fij(1) + fpair(1)
1035 +                            fij(2) = fij(2) + fpair(2)
1036 +                            fij(3) = fij(3) + fpair(3)
1037 +                         endif
1038 +                      enddo inner
1039 +                   enddo
1040  
1041 <                         vij = vij + vpair
1042 <                         fij(1:3) = fij(1:3) + fpair(1:3)
1043 <                      endif
1044 <                   enddo inner
1045 <                enddo
1046 <
1047 <                if (loop .eq. PAIR_LOOP) then
1048 <                   if (in_switching_region) then
1049 <                      swderiv = vij*dswdr/rgrp
1050 <                      fij(1) = fij(1) + swderiv*d_grp(1)
1051 <                      fij(2) = fij(2) + swderiv*d_grp(2)
1052 <                      fij(3) = fij(3) + swderiv*d_grp(3)
1053 <
1054 <                      do ia=groupStartRow(i), groupStartRow(i+1)-1
1055 <                         atom1=groupListRow(ia)
1056 <                         mf = mfactRow(atom1)
1057 < #ifdef IS_MPI
1058 <                         f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1003 <                         f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1004 <                         f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1005 < #else
1006 <                         f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1007 <                         f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1008 <                         f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1041 >                   if (loop .eq. PAIR_LOOP) then
1042 >                      if (in_switching_region) then
1043 >                         swderiv = vij*dswdr/rgrp
1044 >                         fij(1) = fij(1) + swderiv*d_grp(1)
1045 >                         fij(2) = fij(2) + swderiv*d_grp(2)
1046 >                         fij(3) = fij(3) + swderiv*d_grp(3)
1047 >                        
1048 >                         do ia=groupStartRow(i), groupStartRow(i+1)-1
1049 >                            atom1=groupListRow(ia)
1050 >                            mf = mfactRow(atom1)
1051 > #ifdef IS_MPI
1052 >                            f_Row(1,atom1) = f_Row(1,atom1) + swderiv*d_grp(1)*mf
1053 >                            f_Row(2,atom1) = f_Row(2,atom1) + swderiv*d_grp(2)*mf
1054 >                            f_Row(3,atom1) = f_Row(3,atom1) + swderiv*d_grp(3)*mf
1055 > #else
1056 >                            f(1,atom1) = f(1,atom1) + swderiv*d_grp(1)*mf
1057 >                            f(2,atom1) = f(2,atom1) + swderiv*d_grp(2)*mf
1058 >                            f(3,atom1) = f(3,atom1) + swderiv*d_grp(3)*mf
1059   #endif
1060 <                      enddo
1061 <
1062 <                      do jb=groupStartCol(j), groupStartCol(j+1)-1
1063 <                         atom2=groupListCol(jb)
1064 <                         mf = mfactCol(atom2)
1060 >                         enddo
1061 >                        
1062 >                         do jb=groupStartCol(j), groupStartCol(j+1)-1
1063 >                            atom2=groupListCol(jb)
1064 >                            mf = mfactCol(atom2)
1065   #ifdef IS_MPI
1066 <                         f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1067 <                         f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1068 <                         f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1066 >                            f_Col(1,atom2) = f_Col(1,atom2) - swderiv*d_grp(1)*mf
1067 >                            f_Col(2,atom2) = f_Col(2,atom2) - swderiv*d_grp(2)*mf
1068 >                            f_Col(3,atom2) = f_Col(3,atom2) - swderiv*d_grp(3)*mf
1069   #else
1070 <                         f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1071 <                         f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1072 <                         f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1070 >                            f(1,atom2) = f(1,atom2) - swderiv*d_grp(1)*mf
1071 >                            f(2,atom2) = f(2,atom2) - swderiv*d_grp(2)*mf
1072 >                            f(3,atom2) = f(3,atom2) - swderiv*d_grp(3)*mf
1073   #endif
1074 <                      enddo
1075 <                   endif
1074 >                         enddo
1075 >                      endif
1076  
1077 <                   if (do_stress) call add_stress_tensor(d_grp, fij)
1077 >                      if (do_stress) call add_stress_tensor(d_grp, fij)
1078 >                   endif
1079                  endif
1080 <             end if
1080 >             endif
1081            enddo
1082 <
1082 >          
1083         enddo outer
1084  
1085         if (update_nlist) then
# Line 1088 | Line 1139 | contains
1139  
1140      if (do_pot) then
1141         ! scatter/gather pot_row into the members of my column
1142 <       do i = 1,POT_ARRAY_SIZE
1142 >       do i = 1,LR_POT_TYPES
1143            call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1144         end do
1145         ! scatter/gather pot_local into all other procs
1146         ! add resultant to get total pot
1147         do i = 1, nlocal
1148 <          pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE) &
1149 <               + pot_Temp(1:POT_ARRAY_SIZE,i)
1148 >          pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1149 >               + pot_Temp(1:LR_POT_TYPES,i)
1150         enddo
1151  
1152         pot_Temp = 0.0_DP
1153 <       do i = 1,POT_ARRAY_SIZE
1153 >       do i = 1,LR_POT_TYPES
1154            call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1155         end do
1156         do i = 1, nlocal
1157 <          pot_local(1:POT_ARRAY_SIZE) = pot_local(1:POT_ARRAY_SIZE)&
1158 <               + pot_Temp(1:POT_ARRAY_SIZE,i)
1157 >          pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1158 >               + pot_Temp(1:LR_POT_TYPES,i)
1159         enddo
1160  
1161      endif
1162   #endif
1163  
1164 <    if (FF_RequiresPostpairCalc() .and. SIM_requires_postpair_calc) then
1164 >    if (SIM_requires_postpair_calc) then
1165 >       do i = 1, nlocal            
1166 >          
1167 >          ! we loop only over the local atoms, so we don't need row and column
1168 >          ! lookups for the types
1169 >          
1170 >          me_i = atid(i)
1171 >          
1172 >          ! is the atom electrostatic?  See if it would have an
1173 >          ! electrostatic interaction with itself
1174 >          iHash = InteractionHash(me_i,me_i)
1175  
1176 <       if (electrostaticSummationMethod == REACTION_FIELD) then
1116 <
1176 >          if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1177   #ifdef IS_MPI
1178 <          call scatter(rf_Row,rf,plan_atom_row_3d)
1179 <          call scatter(rf_Col,rf_Temp,plan_atom_col_3d)
1120 <          do i = 1,nlocal
1121 <             rf(1:3,i) = rf(1:3,i) + rf_Temp(1:3,i)
1122 <          end do
1123 < #endif
1124 <
1125 <          do i = 1, nLocal
1126 <
1127 <             rfpot = 0.0_DP
1128 < #ifdef IS_MPI
1129 <             me_i = atid_row(i)
1178 >             call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), &
1179 >                  t, do_pot)
1180   #else
1181 <             me_i = atid(i)
1181 >             call self_self(i, eFrame, pot(ELECTROSTATIC_POT), &
1182 >                  t, do_pot)
1183   #endif
1184 <             iHash = InteractionHash(me_i,me_j)
1184 >          endif
1185 >  
1186 >          
1187 >          if (electrostaticSummationMethod.eq.REACTION_FIELD) then
1188              
1189 <             if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1190 <
1191 <                mu_i = getDipoleMoment(me_i)
1192 <
1193 <                !! The reaction field needs to include a self contribution
1194 <                !! to the field:
1195 <                call accumulate_self_rf(i, mu_i, eFrame)
1196 <                !! Get the reaction field contribution to the
1197 <                !! potential and torques:
1198 <                call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1189 >             ! loop over the excludes to accumulate RF stuff we've
1190 >             ! left out of the normal pair loop
1191 >            
1192 >             do i1 = 1, nSkipsForAtom(i)
1193 >                j = skipsForAtom(i, i1)
1194 >                
1195 >                ! prevent overcounting of the skips
1196 >                if (i.lt.j) then
1197 >                   call get_interatomic_vector(q(:,i), q(:,j), d_atm, ratmsq)
1198 >                   rVal = dsqrt(ratmsq)
1199 >                   call get_switch(ratmsq, sw, dswdr, rVal,in_switching_region)
1200   #ifdef IS_MPI
1201 <                pot_local(RF_POT) = pot_local(RF_POT) + rfpot
1201 >                   call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1202 >                        vpair, pot_local(ELECTROSTATIC_POT), f, t, do_pot)
1203   #else
1204 <                pot(RF_POT) = pot(RF_POT) + rfpot
1205 <
1204 >                   call rf_self_excludes(i, j, sw, eFrame, d_atm, rVal, &
1205 >                        vpair, pot(ELECTROSTATIC_POT), f, t, do_pot)
1206   #endif
1207 <             endif
1208 <          enddo
1209 <       endif
1207 >                endif
1208 >             enddo
1209 >          endif
1210 >       enddo
1211      endif
1212 <
1156 <
1212 >    
1213   #ifdef IS_MPI
1214 <
1214 >    
1215      if (do_pot) then
1216 <       pot(1:POT_ARRAY_SIZE) = pot(1:POT_ARRAY_SIZE) &
1217 <            + pot_local(1:POT_ARRAY_SIZE)
1162 <       !! we assume the c code will do the allreduce to get the total potential
1163 <       !! we could do it right here if we needed to...
1216 >       call mpi_allreduce(pot_local, pot, LR_POT_TYPES,mpi_double_precision,mpi_sum, &
1217 >            mpi_comm_world,mpi_err)            
1218      endif
1219 <
1219 >    
1220      if (do_stress) then
1221         call mpi_allreduce(tau_Temp, tau, 9,mpi_double_precision,mpi_sum, &
1222              mpi_comm_world,mpi_err)
1223         call mpi_allreduce(virial_Temp, virial,1,mpi_double_precision,mpi_sum, &
1224              mpi_comm_world,mpi_err)
1225      endif
1226 <
1226 >    
1227   #else
1228 <
1228 >    
1229      if (do_stress) then
1230         tau = tau_Temp
1231         virial = virial_Temp
1232      endif
1233 <
1233 >    
1234   #endif
1235 <
1235 >    
1236    end subroutine do_force_loop
1237  
1238    subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1239 <       eFrame, A, f, t, pot, vpair, fpair)
1239 >       eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, rCut)
1240  
1241      real( kind = dp ) :: vpair, sw
1242 <    real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot
1242 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1243      real( kind = dp ), dimension(3) :: fpair
1244      real( kind = dp ), dimension(nLocal)   :: mfact
1245      real( kind = dp ), dimension(9,nLocal) :: eFrame
# Line 1196 | Line 1250 | contains
1250      logical, intent(inout) :: do_pot
1251      integer, intent(in) :: i, j
1252      real ( kind = dp ), intent(inout) :: rijsq
1253 <    real ( kind = dp )                :: r
1253 >    real ( kind = dp ), intent(inout) :: r_grp
1254      real ( kind = dp ), intent(inout) :: d(3)
1255 +    real ( kind = dp ), intent(inout) :: d_grp(3)
1256 +    real ( kind = dp ), intent(inout) :: rCut
1257 +    real ( kind = dp ) :: r
1258 +    real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx
1259      integer :: me_i, me_j
1260 +    integer :: k
1261  
1262      integer :: iHash
1263  
1264 <    r = sqrt(rijsq)
1264 >    if (useSpline) then
1265 >       call lookupUniformSpline(splineSqrt, rijsq, r)
1266 >    else
1267 >       r = sqrt(rijsq)
1268 >    endif
1269 >
1270      vpair = 0.0d0
1271      fpair(1:3) = 0.0d0
1272  
# Line 1215 | Line 1279 | contains
1279   #endif
1280  
1281      iHash = InteractionHash(me_i, me_j)
1282 <
1282 >    
1283      if ( iand(iHash, LJ_PAIR).ne.0 ) then
1284 <       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(LJ_POT), f, do_pot)
1284 >       call do_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1285 >            pot(VDW_POT), f, do_pot)
1286      endif
1287 <
1287 >    
1288      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1289 <       call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1289 >       call doElectrostaticPair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1290              pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1226 –
1227 –       if (electrostaticSummationMethod == REACTION_FIELD) then
1228 –
1229 –          ! CHECK ME (RF needs to know about all electrostatic types)
1230 –          call accumulate_rf(i, j, r, eFrame, sw)
1231 –          call rf_correct_forces(i, j, d, r, eFrame, sw, f, fpair)
1232 –       endif
1233 –
1291      endif
1292 <
1292 >    
1293      if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1294         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1295 <            pot(STICKY_POT), A, f, t, do_pot)
1295 >            pot(HB_POT), A, f, t, do_pot)
1296      endif
1297 <
1297 >    
1298      if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1299         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1300 <            pot(STICKYPOWER_POT), A, f, t, do_pot)
1300 >            pot(HB_POT), A, f, t, do_pot)
1301      endif
1302 <
1302 >    
1303      if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1304         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1305 <            pot(GAYBERNE_POT), A, f, t, do_pot)
1305 >            pot(VDW_POT), A, f, t, do_pot)
1306      endif
1307      
1308      if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1309 < !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1310 < !           pot(GAYBERNE_LJ_POT), A, f, t, do_pot)
1309 >       call do_gb_lj_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1310 >            pot(VDW_POT), A, f, t, do_pot)
1311      endif
1312 <
1312 >    
1313      if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1314 <       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot(EAM_POT), f, &
1315 <            do_pot)
1314 >       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1315 >            pot(METALLIC_POT), f, do_pot)
1316      endif
1317 <
1317 >    
1318      if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1319         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1320 <            pot(SHAPE_POT), A, f, t, do_pot)
1320 >            pot(VDW_POT), A, f, t, do_pot)
1321      endif
1322 <
1322 >    
1323      if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1324         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1325 <            pot(SHAPE_LJ_POT), A, f, t, do_pot)
1325 >            pot(VDW_POT), A, f, t, do_pot)
1326      endif
1327 <    
1327 >
1328 >    if ( iand(iHash, SC_PAIR).ne.0 ) then      
1329 >       call do_SC_pair(i, j, d, r, rijsq, rcut, sw, vpair, fpair, &
1330 >            pot(METALLIC_POT), f, do_pot)
1331 >    endif
1332 >    
1333    end subroutine do_pair
1334  
1335 <  subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1335 >  subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, rCut, &
1336         do_pot, do_stress, eFrame, A, f, t, pot)
1337  
1338      real( kind = dp ) :: sw
1339 <    real( kind = dp ), dimension(POT_ARRAY_SIZE) :: pot
1339 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1340      real( kind = dp ), dimension(9,nLocal) :: eFrame
1341      real (kind=dp), dimension(9,nLocal) :: A
1342      real (kind=dp), dimension(3,nLocal) :: f
# Line 1282 | Line 1344 | contains
1344  
1345      logical, intent(inout) :: do_pot, do_stress
1346      integer, intent(in) :: i, j
1347 <    real ( kind = dp ), intent(inout)    :: rijsq, rcijsq
1347 >    real ( kind = dp ), intent(inout)    :: rijsq, rcijsq, rCut
1348      real ( kind = dp )                :: r, rc
1349      real ( kind = dp ), intent(inout) :: d(3), dc(3)
1350  
1351      integer :: me_i, me_j, iHash
1352  
1353 <    r = sqrt(rijsq)
1353 >    if (useSpline) then
1354 >       call lookupUniformSpline(splineSqrt, rijsq, r)
1355 >    else
1356 >       r = sqrt(rijsq)
1357 >    endif
1358  
1359   #ifdef IS_MPI  
1360      me_i = atid_row(i)
# Line 1301 | Line 1367 | contains
1367      iHash = InteractionHash(me_i, me_j)
1368  
1369      if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1370 <            call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1370 >            call calc_EAM_prepair_rho(i, j, d, r, rijsq)
1371      endif
1372 +
1373 +    if ( iand(iHash, SC_PAIR).ne.0 ) then      
1374 +            call calc_SC_prepair_rho(i, j, d, r, rijsq, rcut )
1375 +    endif
1376      
1377    end subroutine do_prepair
1378  
1379  
1380    subroutine do_preforce(nlocal,pot)
1381      integer :: nlocal
1382 <    real( kind = dp ),dimension(POT_ARRAY_SIZE) :: pot
1382 >    real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1383  
1384      if (FF_uses_EAM .and. SIM_uses_EAM) then
1385 <       call calc_EAM_preforce_Frho(nlocal,pot(EAM_POT))
1385 >       call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1386      endif
1387 <
1388 <
1387 >    if (FF_uses_SC .and. SIM_uses_SC) then
1388 >       call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1389 >    endif
1390    end subroutine do_preforce
1391  
1392  
# Line 1327 | Line 1398 | contains
1398      real( kind = dp ) :: d(3), scaled(3)
1399      integer i
1400  
1401 <    d(1:3) = q_j(1:3) - q_i(1:3)
1401 >    d(1) = q_j(1) - q_i(1)
1402 >    d(2) = q_j(2) - q_i(2)
1403 >    d(3) = q_j(3) - q_i(3)
1404  
1405      ! Wrap back into periodic box if necessary
1406      if ( SIM_uses_PBC ) then
1407  
1408         if( .not.boxIsOrthorhombic ) then
1409            ! calc the scaled coordinates.
1410 +          ! scaled = matmul(HmatInv, d)
1411  
1412 <          scaled = matmul(HmatInv, d)
1413 <
1412 >          scaled(1) = HmatInv(1,1)*d(1) + HmatInv(1,2)*d(2) + HmatInv(1,3)*d(3)
1413 >          scaled(2) = HmatInv(2,1)*d(1) + HmatInv(2,2)*d(2) + HmatInv(2,3)*d(3)
1414 >          scaled(3) = HmatInv(3,1)*d(1) + HmatInv(3,2)*d(2) + HmatInv(3,3)*d(3)
1415 >          
1416            ! wrap the scaled coordinates
1417  
1418 <          scaled = scaled  - anint(scaled)
1418 >          scaled(1) = scaled(1) - dnint(scaled(1))
1419 >          scaled(2) = scaled(2) - dnint(scaled(2))
1420 >          scaled(3) = scaled(3) - dnint(scaled(3))
1421  
1344 –
1422            ! calc the wrapped real coordinates from the wrapped scaled
1423            ! coordinates
1424 +          ! d = matmul(Hmat,scaled)
1425 +          d(1)= Hmat(1,1)*scaled(1) + Hmat(1,2)*scaled(2) + Hmat(1,3)*scaled(3)
1426 +          d(2)= Hmat(2,1)*scaled(1) + Hmat(2,2)*scaled(2) + Hmat(2,3)*scaled(3)
1427 +          d(3)= Hmat(3,1)*scaled(1) + Hmat(3,2)*scaled(2) + Hmat(3,3)*scaled(3)
1428  
1348 –          d = matmul(Hmat,scaled)
1349 –
1429         else
1430            ! calc the scaled coordinates.
1431  
1432 <          do i = 1, 3
1433 <             scaled(i) = d(i) * HmatInv(i,i)
1432 >          scaled(1) = d(1) * HmatInv(1,1)
1433 >          scaled(2) = d(2) * HmatInv(2,2)
1434 >          scaled(3) = d(3) * HmatInv(3,3)
1435 >          
1436 >          ! wrap the scaled coordinates
1437 >          
1438 >          scaled(1) = scaled(1) - dnint(scaled(1))
1439 >          scaled(2) = scaled(2) - dnint(scaled(2))
1440 >          scaled(3) = scaled(3) - dnint(scaled(3))
1441  
1442 <             ! wrap the scaled coordinates
1442 >          ! calc the wrapped real coordinates from the wrapped scaled
1443 >          ! coordinates
1444  
1445 <             scaled(i) = scaled(i) - anint(scaled(i))
1445 >          d(1) = scaled(1)*Hmat(1,1)
1446 >          d(2) = scaled(2)*Hmat(2,2)
1447 >          d(3) = scaled(3)*Hmat(3,3)
1448  
1360 –             ! calc the wrapped real coordinates from the wrapped scaled
1361 –             ! coordinates
1362 –
1363 –             d(i) = scaled(i)*Hmat(i,i)
1364 –          enddo
1449         endif
1450  
1451      endif
1452  
1453 <    r_sq = dot_product(d,d)
1453 >    r_sq = d(1)*d(1) + d(2)*d(2) + d(3)*d(3)
1454  
1455    end subroutine get_interatomic_vector
1456  
# Line 1398 | Line 1482 | contains
1482      pot_Col = 0.0_dp
1483      pot_Temp = 0.0_dp
1484  
1401 –    rf_Row = 0.0_dp
1402 –    rf_Col = 0.0_dp
1403 –    rf_Temp = 0.0_dp
1404 –
1485   #endif
1486  
1487      if (FF_uses_EAM .and. SIM_uses_EAM) then
1488         call clean_EAM()
1489      endif
1490  
1411 –    rf = 0.0_dp
1491      tau_Temp = 0.0_dp
1492      virial_Temp = 0.0_dp
1493    end subroutine zero_work_arrays
# Line 1502 | Line 1581 | contains
1581  
1582    function FF_RequiresPrepairCalc() result(doesit)
1583      logical :: doesit
1584 <    doesit = FF_uses_EAM
1584 >    doesit = FF_uses_EAM .or. FF_uses_SC &
1585 >         .or. FF_uses_MEAM
1586    end function FF_RequiresPrepairCalc
1587  
1508 –  function FF_RequiresPostpairCalc() result(doesit)
1509 –    logical :: doesit
1510 –    if (electrostaticSummationMethod == REACTION_FIELD) doesit = .true.
1511 –  end function FF_RequiresPostpairCalc
1512 –
1588   #ifdef PROFILE
1589    function getforcetime() result(totalforcetime)
1590      real(kind=dp) :: totalforcetime
# Line 1542 | Line 1617 | end module doForces
1617  
1618    end subroutine add_stress_tensor
1619  
1620 +  subroutine setupSplineSqrt(rmax)
1621 +    real(kind=dp), intent(in) :: rmax
1622 +    real(kind=dp), dimension(np) :: xvals, yvals
1623 +    real(kind=dp) :: r2_1, r2_n, dx, r2
1624 +    integer :: i
1625 +
1626 +    r2_1 = 0.5d0
1627 +    r2_n = rmax*rmax
1628 +
1629 +    dx = (r2_n-r2_1) / dble(np-1)
1630 +    
1631 +    do i = 1, np
1632 +       r2 = r2_1 + dble(i-1)*dx
1633 +       xvals(i) = r2
1634 +       yvals(i) = dsqrt(r2)
1635 +    enddo
1636 +
1637 +    call newSpline(splineSqrt, xvals, yvals, .true.)
1638 +    
1639 +    haveSplineSqrt = .true.
1640 +    return
1641 +  end subroutine setupSplineSqrt
1642 +
1643 +  subroutine deleteSplineSqrt()
1644 +    call deleteSpline(splineSqrt)
1645 +    haveSplineSqrt = .false.
1646 +    return
1647 +  end subroutine deleteSplineSqrt
1648 +
1649   end module doForces

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