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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2351 by chuckv, Mon Oct 10 21:34:54 2005 UTC vs.
Revision 2381 by chrisfen, Tue Oct 18 15:01:42 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.52 2005-10-10 21:34:54 chuckv Exp $, $Date: 2005-10-10 21:34:54 $, $Name: not supported by cvs2svn $, $Revision: 1.52 $
48 > !! @version $Id: doForces.F90,v 1.60 2005-10-18 15:01:42 chrisfen Exp $, $Date: 2005-10-18 15:01:42 $, $Name: not supported by cvs2svn $, $Revision: 1.60 $
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
# Line 184 | Line 183 | contains
183      end if
184  
185      if (.not. allocated(InteractionHash)) then
186 +       allocate(InteractionHash(nAtypes,nAtypes))
187 +    else
188 +       deallocate(InteractionHash)
189         allocate(InteractionHash(nAtypes,nAtypes))
190      endif
191  
192      if (.not. allocated(atypeMaxCutoff)) then
193         allocate(atypeMaxCutoff(nAtypes))
194 +    else
195 +       deallocate(atypeMaxCutoff)
196 +       allocate(atypeMaxCutoff(nAtypes))
197      endif
198          
199      do i = 1, nAtypes
# Line 674 | Line 679 | contains
679  
680  
681      haveSaneForceField = .true.
677 –
678 –    !! check to make sure the reaction field setting makes sense
679 –
680 –    if (FF_uses_Dipoles) then
681 –       if (electrostaticSummationMethod == REACTION_FIELD) then
682 –          dielect = getDielect()
683 –          call initialize_rf(dielect)
684 –       endif
685 –    else
686 –       if (electrostaticSummationMethod == REACTION_FIELD) then
687 –          write(default_error,*) 'Using Reaction Field with no dipoles?  Huh?'
688 –          thisStat = -1
689 –          haveSaneForceField = .false.
690 –          return
691 –       endif
692 –    endif
682  
683      if (FF_uses_EAM) then
684         call init_EAM_FF(my_status)
# Line 701 | Line 690 | contains
690         end if
691      endif
692  
704 –    if (FF_uses_GayBerne) then
705 –       call check_gb_pair_FF(my_status)
706 –       if (my_status .ne. 0) then
707 –          thisStat = -1
708 –          haveSaneForceField = .false.
709 –          return
710 –       endif
711 –    endif
712 –
693      if (.not. haveNeighborList) then
694         !! Create neighbor lists
695         call expandNeighborList(nLocal, my_status)
# Line 743 | Line 723 | contains
723  
724      !! Stress Tensor
725      real( kind = dp), dimension(9) :: tau  
726 <    real ( kind = dp ) :: pot
726 >    real ( kind = dp ),dimension(LR_POT_TYPES) :: pot
727      logical ( kind = 2) :: do_pot_c, do_stress_c
728      logical :: do_pot
729      logical :: do_stress
730      logical :: in_switching_region
731   #ifdef IS_MPI
732 <    real( kind = DP ) :: pot_local
732 >    real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local
733      integer :: nAtomsInRow
734      integer :: nAtomsInCol
735      integer :: nprocs
# Line 1082 | Line 1062 | contains
1062  
1063      if (do_pot) then
1064         ! scatter/gather pot_row into the members of my column
1065 <       call scatter(pot_Row, pot_Temp, plan_atom_row)
1066 <
1065 >       do i = 1,LR_POT_TYPES
1066 >          call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row)
1067 >       end do
1068         ! scatter/gather pot_local into all other procs
1069         ! add resultant to get total pot
1070         do i = 1, nlocal
1071 <          pot_local = pot_local + pot_Temp(i)
1071 >          pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) &
1072 >               + pot_Temp(1:LR_POT_TYPES,i)
1073         enddo
1074  
1075         pot_Temp = 0.0_DP
1076 <
1077 <       call scatter(pot_Col, pot_Temp, plan_atom_col)
1076 >       do i = 1,LR_POT_TYPES
1077 >          call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col)
1078 >       end do
1079         do i = 1, nlocal
1080 <          pot_local = pot_local + pot_Temp(i)
1080 >          pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)&
1081 >               + pot_Temp(1:LR_POT_TYPES,i)
1082         enddo
1083  
1084      endif
# Line 1133 | Line 1117 | contains
1117                  !! potential and torques:
1118                  call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot)
1119   #ifdef IS_MPI
1120 <                pot_local = pot_local + rfpot
1120 >                pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot
1121   #else
1122 <                pot = pot + rfpot
1122 >                pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot
1123  
1124   #endif
1125               endif
# Line 1147 | Line 1131 | contains
1131   #ifdef IS_MPI
1132  
1133      if (do_pot) then
1134 <       pot = pot + pot_local
1134 >       pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) &
1135 >            + pot_local(1:LR_POT_TYPES)
1136         !! we assume the c code will do the allreduce to get the total potential
1137         !! we could do it right here if we needed to...
1138      endif
# Line 1173 | Line 1158 | contains
1158    subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1159         eFrame, A, f, t, pot, vpair, fpair)
1160  
1161 <    real( kind = dp ) :: pot, vpair, sw
1161 >    real( kind = dp ) :: vpair, sw
1162 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1163      real( kind = dp ), dimension(3) :: fpair
1164      real( kind = dp ), dimension(nLocal)   :: mfact
1165      real( kind = dp ), dimension(9,nLocal) :: eFrame
# Line 1205 | Line 1191 | contains
1191      iHash = InteractionHash(me_i, me_j)
1192  
1193      if ( iand(iHash, LJ_PAIR).ne.0 ) then
1194 <       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, do_pot)
1194 >       call do_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1195 >            pot(VDW_POT), f, do_pot)
1196      endif
1197  
1198      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1199         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1200 <            pot, eFrame, f, t, do_pot)
1200 >            pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1201  
1202         if (electrostaticSummationMethod == REACTION_FIELD) then
1203  
# Line 1223 | Line 1210 | contains
1210  
1211      if ( iand(iHash, STICKY_PAIR).ne.0 ) then
1212         call do_sticky_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1213 <            pot, A, f, t, do_pot)
1213 >            pot(HB_POT), A, f, t, do_pot)
1214      endif
1215  
1216      if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then
1217         call do_sticky_power_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1218 <            pot, A, f, t, do_pot)
1218 >            pot(HB_POT), A, f, t, do_pot)
1219      endif
1220  
1221      if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then
1222         call do_gb_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1223 <            pot, A, f, t, do_pot)
1223 >            pot(VDW_POT), A, f, t, do_pot)
1224      endif
1225      
1226      if ( iand(iHash, GAYBERNE_LJ).ne.0 ) then
1227 < !      call do_gblj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1228 < !           pot, A, f, t, do_pot)
1227 >       call do_gb_lj_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1228 >            pot(VDW_POT), A, f, t, do_pot)
1229      endif
1230  
1231      if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1232 <       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, pot, f, &
1233 <            do_pot)
1232 >       call do_eam_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1233 >            pot(METALLIC_POT), f, do_pot)
1234      endif
1235  
1236      if ( iand(iHash, SHAPE_PAIR).ne.0 ) then      
1237         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1238 <            pot, A, f, t, do_pot)
1238 >            pot(VDW_POT), A, f, t, do_pot)
1239      endif
1240  
1241      if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1242         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1243 <            pot, A, f, t, do_pot)
1243 >            pot(VDW_POT), A, f, t, do_pot)
1244      endif
1245      
1246    end subroutine do_pair
# Line 1261 | Line 1248 | contains
1248    subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, &
1249         do_pot, do_stress, eFrame, A, f, t, pot)
1250  
1251 <    real( kind = dp ) :: pot, sw
1251 >    real( kind = dp ) :: sw
1252 >    real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1253      real( kind = dp ), dimension(9,nLocal) :: eFrame
1254      real (kind=dp), dimension(9,nLocal) :: A
1255      real (kind=dp), dimension(3,nLocal) :: f
# Line 1296 | Line 1284 | contains
1284  
1285    subroutine do_preforce(nlocal,pot)
1286      integer :: nlocal
1287 <    real( kind = dp ) :: pot
1287 >    real( kind = dp ),dimension(LR_POT_TYPES) :: pot
1288  
1289      if (FF_uses_EAM .and. SIM_uses_EAM) then
1290 <       call calc_EAM_preforce_Frho(nlocal,pot)
1290 >       call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1291      endif
1292  
1293  

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