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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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!! @version $Id: doForces.F90,v 1.51 2005-10-10 21:20:46 chuckv Exp $, $Date: 2005-10-10 21:20:46 $, $Name: not supported by cvs2svn $, $Revision: 1.51 $ |
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!! @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 $ |
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module doForces |
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use lj |
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use sticky |
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use electrostatic_module |
61 |
< |
use reaction_field_module |
62 |
< |
use gb_pair |
61 |
> |
use gayberne |
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use shapes |
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use vector_class |
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use eam |
184 |
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185 |
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if (.not. allocated(InteractionHash)) then |
186 |
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allocate(InteractionHash(nAtypes,nAtypes)) |
187 |
+ |
else |
188 |
+ |
deallocate(InteractionHash) |
189 |
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allocate(InteractionHash(nAtypes,nAtypes)) |
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endif |
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192 |
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if (.not. allocated(atypeMaxCutoff)) then |
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allocate(atypeMaxCutoff(nAtypes)) |
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else |
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deallocate(atypeMaxCutoff) |
196 |
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allocate(atypeMaxCutoff(nAtypes)) |
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endif |
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do i = 1, nAtypes |
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logical :: GtypeFound |
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integer :: myStatus, nAtypes, i, j, istart, iend, jstart, jend |
273 |
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integer :: n_in_i, me_i, ia, g, atom1 |
273 |
> |
integer :: n_in_i, me_i, ia, g, atom1, ja, n_in_j,me_j |
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integer :: nGroupsInRow |
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integer :: nGroupsInCol |
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integer :: nGroupTypesRow,nGroupTypesCol |
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#ifdef IS_MPI |
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! We only allocate new storage if we are in MPI because Ncol /= Nrow |
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if(.not.allocated(groupToGtypeCol)) then |
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if(.not.associated(groupToGtypeCol)) then |
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allocate(groupToGtypeCol(jend)) |
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else |
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deallocate(groupToGtypeCol) |
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allocate(groupToGtypeCol(jend)) |
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end if |
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392 |
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if(.not.allocated(groupToGtypeCol)) then |
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if(.not.associated(groupToGtypeCol)) then |
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allocate(groupToGtypeCol(jend)) |
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else |
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deallocate(groupToGtypeCol) |
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allocate(groupToGtypeCol(jend)) |
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end if |
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if(.not.allocated(gtypeMaxCutoffCol)) then |
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if(.not.associated(gtypeMaxCutoffCol)) then |
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allocate(gtypeMaxCutoffCol(jend)) |
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else |
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deallocate(gtypeMaxCutoffCol) |
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haveSaneForceField = .true. |
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678 |
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!! check to make sure the reaction field setting makes sense |
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|
680 |
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if (FF_uses_Dipoles) then |
681 |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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dielect = getDielect() |
683 |
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call initialize_rf(dielect) |
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endif |
685 |
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else |
686 |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
687 |
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write(default_error,*) 'Using Reaction Field with no dipoles? Huh?' |
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thisStat = -1 |
689 |
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haveSaneForceField = .false. |
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– |
return |
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endif |
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endif |
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if (FF_uses_EAM) then |
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call init_EAM_FF(my_status) |
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haveSaneForceField = .false. |
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return |
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end if |
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endif |
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if (FF_uses_GayBerne) then |
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call check_gb_pair_FF(my_status) |
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if (my_status .ne. 0) then |
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thisStat = -1 |
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haveSaneForceField = .false. |
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return |
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endif |
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endif |
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if (.not. haveNeighborList) then |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ) :: pot |
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real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
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logical ( kind = 2) :: do_pot_c, do_stress_c |
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logical :: do_pot |
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logical :: do_stress |
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logical :: in_switching_region |
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#ifdef IS_MPI |
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< |
real( kind = DP ) :: pot_local |
732 |
> |
real( kind = DP ), dimension(LR_POT_TYPES) :: pot_local |
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integer :: nAtomsInRow |
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integer :: nAtomsInCol |
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integer :: nprocs |
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if (do_pot) then |
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! scatter/gather pot_row into the members of my column |
1065 |
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call scatter(pot_Row, pot_Temp, plan_atom_row) |
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|
1065 |
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do i = 1,LR_POT_TYPES |
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call scatter(pot_Row(i,:), pot_Temp(i,:), plan_atom_row) |
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end do |
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! scatter/gather pot_local into all other procs |
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! add resultant to get total pot |
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do i = 1, nlocal |
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pot_local = pot_local + pot_Temp(i) |
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pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES) & |
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+ pot_Temp(1:LR_POT_TYPES,i) |
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enddo |
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pot_Temp = 0.0_DP |
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1077 |
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call scatter(pot_Col, pot_Temp, plan_atom_col) |
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do i = 1,LR_POT_TYPES |
1077 |
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call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
1078 |
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end do |
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do i = 1, nlocal |
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pot_local = pot_local + pot_Temp(i) |
1080 |
> |
pot_local(1:LR_POT_TYPES) = pot_local(1:LR_POT_TYPES)& |
1081 |
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+ pot_Temp(1:LR_POT_TYPES,i) |
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enddo |
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endif |
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!! potential and torques: |
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call reaction_field_final(i, mu_i, eFrame, rfpot, t, do_pot) |
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#ifdef IS_MPI |
1120 |
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pot_local = pot_local + rfpot |
1120 |
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pot_local(ELECTROSTATIC_POT) = pot_local(ELECTROSTATIC_POT) + rfpot |
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#else |
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pot = pot + rfpot |
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pot(ELECTROSTATIC_POT) = pot(ELECTROSTATIC_POT) + rfpot |
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#endif |
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endif |
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#ifdef IS_MPI |
1132 |
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1133 |
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if (do_pot) then |
1134 |
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pot = pot + pot_local |
1134 |
> |
pot(1:LR_POT_TYPES) = pot(1:LR_POT_TYPES) & |
1135 |
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+ pot_local(1:LR_POT_TYPES) |
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!! we assume the c code will do the allreduce to get the total potential |
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!! we could do it right here if we needed to... |
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endif |
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subroutine do_pair(i, j, rijsq, d, sw, do_pot, & |
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eFrame, A, f, t, pot, vpair, fpair) |
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1161 |
< |
real( kind = dp ) :: pot, vpair, sw |
1161 |
> |
real( kind = dp ) :: vpair, sw |
1162 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
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real( kind = dp ), dimension(3) :: fpair |
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real( kind = dp ), dimension(nLocal) :: mfact |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
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iHash = InteractionHash(me_i, me_j) |
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1193 |
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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 |
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pot(VDW_POT), f, do_pot) |
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endif |
1197 |
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1198 |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
1199 |
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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) |
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if (electrostaticSummationMethod == REACTION_FIELD) then |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
1212 |
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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 |
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endif |
1215 |
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1216 |
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if ( iand(iHash, STICKYPOWER_PAIR).ne.0 ) then |
1217 |
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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 |
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endif |
1220 |
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1221 |
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if ( iand(iHash, GAYBERNE_PAIR).ne.0 ) then |
1222 |
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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 |
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endif |
1225 |
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1226 |
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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 |
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endif |
1230 |
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1231 |
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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 |
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endif |
1235 |
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1236 |
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if ( iand(iHash, SHAPE_PAIR).ne.0 ) then |
1237 |
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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 |
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endif |
1240 |
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1241 |
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if ( iand(iHash, SHAPE_LJ).ne.0 ) then |
1242 |
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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 |
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endif |
1245 |
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1246 |
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end subroutine do_pair |
1248 |
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subroutine do_prepair(i, j, rijsq, d, sw, rcijsq, dc, & |
1249 |
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do_pot, do_stress, eFrame, A, f, t, pot) |
1250 |
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|
1251 |
< |
real( kind = dp ) :: pot, sw |
1251 |
> |
real( kind = dp ) :: sw |
1252 |
> |
real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
1253 |
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real( kind = dp ), dimension(9,nLocal) :: eFrame |
1254 |
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real (kind=dp), dimension(9,nLocal) :: A |
1255 |
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real (kind=dp), dimension(3,nLocal) :: f |
1284 |
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|
1285 |
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subroutine do_preforce(nlocal,pot) |
1286 |
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integer :: nlocal |
1287 |
< |
real( kind = dp ) :: pot |
1287 |
> |
real( kind = dp ),dimension(LR_POT_TYPES) :: pot |
1288 |
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|
1289 |
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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 |
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endif |
1292 |
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1293 |
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