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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 1.92 2007-07-17 21:55:56 gezelter Exp $, $Date: 2007-07-17 21:55:56 $, $Name: not supported by cvs2svn $, $Revision: 1.92 $ |
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!! @version $Id: doForces.F90,v 1.93 2008-05-27 16:39:05 chuckv Exp $, $Date: 2008-05-27 16:39:05 $, $Name: not supported by cvs2svn $, $Revision: 1.93 $ |
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module doForces |
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!! Does force loop over i,j pairs. Calls do_pair to calculates forces. |
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!-------------------------------------------------------------> |
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< |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, & |
| 797 |
> |
subroutine do_force_loop(q, q_group, A, eFrame, f, t, tau, pot, particle_pot,& |
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do_pot_c, do_stress_c, error) |
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!! Position array provided by C, dimensioned by getNlocal |
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real ( kind = dp ), dimension(3, nLocal) :: q |
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!! Stress Tensor |
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real( kind = dp), dimension(9) :: tau |
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real ( kind = dp ),dimension(LR_POT_TYPES) :: pot |
| 815 |
+ |
real( kind = dp ), dimension(nLocal) :: particle_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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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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do_pot, eFrame, A, f, t, pot_local, vpair, & |
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fpair, d_grp, rgrp, rCut) |
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! particle_pot will be accumulated from row & column |
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! arrays later |
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#else |
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call do_pair(atom1, atom2, ratmsq, d_atm, sw, & |
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do_pot, eFrame, A, f, t, pot, vpair, fpair, & |
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d_grp, rgrp, rCut) |
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do_pot, eFrame, A, f, t, pot, vpair, & |
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fpair, d_grp, rgrp, rCut) |
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particle_pot(atom1) = particle_pot(atom1) + vpair*sw |
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particle_pot(atom2) = particle_pot(atom2) + vpair*sw |
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#endif |
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vij = vij + vpair |
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fij(1) = fij(1) + fpair(1) |
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+ pot_Temp(1:LR_POT_TYPES,i) |
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enddo |
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do i = 1,LR_POT_TYPES |
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particle_pot(1:nlocal) = particle_pot(1:nlocal) + pot_Temp(i,1:nlocal) |
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enddo |
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pot_Temp = 0.0_DP |
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do i = 1,LR_POT_TYPES |
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call scatter(pot_Col(i,:), pot_Temp(i,:), plan_atom_col) |
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end do |
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do i = 1, nlocal |
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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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do i = 1,LR_POT_TYPES |
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particle_pot(1:nlocal) = particle_pot(1:nlocal) + pot_Temp(i,1:nlocal) |
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enddo |
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endif |
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#endif |
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real( kind = dp ) :: vpair, sw |
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real( kind = dp ), dimension(LR_POT_TYPES) :: pot |
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+ |
real( kind = dp ), dimension(nLocal) :: particle_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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real ( kind = dp ), intent(inout) :: d(3) |
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real ( kind = dp ), intent(inout) :: d_grp(3) |
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real ( kind = dp ), intent(inout) :: rCut |
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< |
real ( kind = dp ) :: r |
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> |
real ( kind = dp ) :: r, pair_pot |
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real ( kind = dp ) :: a_k, b_k, c_k, d_k, dx |
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integer :: me_i, me_j |
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integer :: k |
