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Comparing trunk/OOPSE-4/src/UseTheForce/doForces.F90 (file contents):
Revision 2407 by chrisfen, Wed Nov 2 20:35:34 2005 UTC vs.
Revision 2432 by chuckv, Tue Nov 15 16:01:06 2005 UTC

# Line 45 | Line 45
45  
46   !! @author Charles F. Vardeman II
47   !! @author Matthew Meineke
48 < !! @version $Id: doForces.F90,v 1.66 2005-11-02 20:35:34 chrisfen Exp $, $Date: 2005-11-02 20:35:34 $, $Name: not supported by cvs2svn $, $Revision: 1.66 $
48 > !! @version $Id: doForces.F90,v 1.68 2005-11-15 16:01:06 chuckv Exp $, $Date: 2005-11-15 16:01:06 $, $Name: not supported by cvs2svn $, $Revision: 1.68 $
49  
50  
51   module doForces
# Line 62 | Line 62 | module doForces
62    use shapes
63    use vector_class
64    use eam
65 +  use suttonchen
66    use status
67   #ifdef IS_MPI
68    use mpiSimulation
# Line 92 | Line 93 | module doForces
93    logical, save :: FF_uses_Dipoles
94    logical, save :: FF_uses_GayBerne
95    logical, save :: FF_uses_EAM
96 +  logical, save :: FF_uses_SC
97 +  logical, save :: FF_uses_MEAM
98 +
99  
100    logical, save :: SIM_uses_DirectionalAtoms
101    logical, save :: SIM_uses_EAM
102 +  logical, save :: SIM_uses_SC
103 +  logical, save :: SIM_uses_MEAM
104    logical, save :: SIM_requires_postpair_calc
105    logical, save :: SIM_requires_prepair_calc
106    logical, save :: SIM_uses_PBC
# Line 158 | Line 164 | contains
164      logical :: i_is_GB
165      logical :: i_is_EAM
166      logical :: i_is_Shape
167 +    logical :: i_is_SC
168 +    logical :: i_is_MEAM
169      logical :: j_is_LJ
170      logical :: j_is_Elect
171      logical :: j_is_Sticky
# Line 165 | Line 173 | contains
173      logical :: j_is_GB
174      logical :: j_is_EAM
175      logical :: j_is_Shape
176 +    logical :: j_is_SC
177 +    logical :: j_is_MEAM
178      real(kind=dp) :: myRcut
179  
180 +
181      status = 0  
182  
183      if (.not. associated(atypes)) then
# Line 204 | Line 215 | contains
215         call getElementProperty(atypes, i, "is_GayBerne", i_is_GB)
216         call getElementProperty(atypes, i, "is_EAM", i_is_EAM)
217         call getElementProperty(atypes, i, "is_Shape", i_is_Shape)
218 +       call getElementProperty(atypes, i, "is_SC", i_is_SC)
219 +       call getElementProperty(atypes, i, "is_MEAM", i_is_MEAM)
220  
221         do j = i, nAtypes
222  
# Line 217 | Line 230 | contains
230            call getElementProperty(atypes, j, "is_GayBerne", j_is_GB)
231            call getElementProperty(atypes, j, "is_EAM", j_is_EAM)
232            call getElementProperty(atypes, j, "is_Shape", j_is_Shape)
233 +          call getElementProperty(atypes, j, "is_SC", j_is_SC)
234 +          call getElementProperty(atypes, j, "is_MEAM", j_is_MEAM)
235  
236            if (i_is_LJ .and. j_is_LJ) then
237               iHash = ior(iHash, LJ_PAIR)            
# Line 238 | Line 253 | contains
253               iHash = ior(iHash, EAM_PAIR)
254            endif
255  
256 +          if (i_is_SC .and. j_is_SC) then
257 +             iHash = ior(iHash, SC_PAIR)
258 +          endif
259 +
260            if (i_is_GB .and. j_is_GB) iHash = ior(iHash, GAYBERNE_PAIR)
261            if (i_is_GB .and. j_is_LJ) iHash = ior(iHash, GAYBERNE_LJ)
262            if (i_is_LJ .and. j_is_GB) iHash = ior(iHash, GAYBERNE_LJ)
# Line 569 | Line 588 | contains
588    subroutine setSimVariables()
589      SIM_uses_DirectionalAtoms = SimUsesDirectionalAtoms()
590      SIM_uses_EAM = SimUsesEAM()
591 +    SIM_uses_SC  = SimUsesSC()
592      SIM_requires_postpair_calc = SimRequiresPostpairCalc()
593      SIM_requires_prepair_calc = SimRequiresPrepairCalc()
594      SIM_uses_PBC = SimUsesPBC()
# Line 745 | Line 765 | contains
765      real( kind = DP ) :: sw, dswdr, swderiv, mf
766      real( kind = DP ) :: rVal
767      real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij
748 –    real(kind=dp), dimension(3) :: fstrs, f2strs
768      real(kind=dp) :: rfpot, mu_i, virial
769      integer :: me_i, me_j, n_in_i, n_in_j
770      logical :: is_dp_i
# Line 953 | Line 972 | contains
972   #ifdef IS_MPI                      
973                              call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
974                                   do_pot, eFrame, A, f, t, pot_local, vpair, &
975 <                                 fpair, d_grp, rgrp, fstrs)
975 >                                 fpair, d_grp, rgrp)
976   #else
977                              call do_pair(atom1, atom2, ratmsq, d_atm, sw, &
978                                   do_pot, eFrame, A, f, t, pot, vpair, fpair, &
979 <                                 d_grp, rgrp, fstrs)
979 >                                 d_grp, rgrp)
980   #endif
962 –                            f2strs(1:3) = f2strs(1:3) + fstrs(1:3)
981                              vij = vij + vpair
982                              fij(1:3) = fij(1:3) + fpair(1:3)
983                           endif
# Line 1165 | Line 1183 | contains
1183      
1184    end subroutine do_force_loop
1185  
1186 < !!$  subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1187 < !!$       eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1170 <  subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1171 <       eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp, fstrs)
1186 >  subroutine do_pair(i, j, rijsq, d, sw, do_pot, &
1187 >       eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp)
1188  
1189      real( kind = dp ) :: vpair, sw
1190      real( kind = dp ), dimension(LR_POT_TYPES) :: pot
1191      real( kind = dp ), dimension(3) :: fpair
1176 –    real( kind = dp ), dimension(3) :: fstrs
1192      real( kind = dp ), dimension(nLocal)   :: mfact
1193      real( kind = dp ), dimension(9,nLocal) :: eFrame
1194      real( kind = dp ), dimension(9,nLocal) :: A
# Line 1211 | Line 1226 | contains
1226      endif
1227      
1228      if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then
1214 – !!$       call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1215 – !!$            pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1229         call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, &
1230 <            pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, fstrs)
1230 >            pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot)
1231      endif
1232      
1233      if ( iand(iHash, STICKY_PAIR).ne.0 ) then
# Line 1250 | Line 1263 | contains
1263      if ( iand(iHash, SHAPE_LJ).ne.0 ) then      
1264         call do_shape_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1265              pot(VDW_POT), A, f, t, do_pot)
1266 +    endif
1267 +
1268 +    if ( iand(iHash, SC_PAIR).ne.0 ) then      
1269 +       call do_SC_pair(i, j, d, r, rijsq, sw, vpair, fpair, &
1270 +            pot(METALLIC_POT), f, do_pot)
1271      endif
1272 +
1273 +    
1274      
1275    end subroutine do_pair
1276  
# Line 1286 | Line 1306 | contains
1306  
1307      if ( iand(iHash, EAM_PAIR).ne.0 ) then      
1308              call calc_EAM_prepair_rho(i, j, d, r, rijsq )
1309 +    endif
1310 +
1311 +    if ( iand(iHash, SC_PAIR).ne.0 ) then      
1312 +            call calc_SC_prepair_rho(i, j, d, r, rijsq )
1313      endif
1314      
1315    end subroutine do_prepair
# Line 1298 | Line 1322 | contains
1322      if (FF_uses_EAM .and. SIM_uses_EAM) then
1323         call calc_EAM_preforce_Frho(nlocal,pot(METALLIC_POT))
1324      endif
1325 +    if (FF_uses_SC .and. SIM_uses_SC) then
1326 +       call calc_SC_preforce_Frho(nlocal,pot(METALLIC_POT))
1327 +    endif
1328  
1329  
1330    end subroutine do_preforce
# Line 1481 | Line 1508 | contains
1508  
1509    function FF_RequiresPrepairCalc() result(doesit)
1510      logical :: doesit
1511 <    doesit = FF_uses_EAM
1511 >    doesit = FF_uses_EAM .or. FF_uses_SC &
1512 >         .or. FF_uses_MEAM
1513    end function FF_RequiresPrepairCalc
1514  
1515   #ifdef PROFILE

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