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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 1.66 2005-11-02 20:35:34 chrisfen Exp $, $Date: 2005-11-02 20:35:34 $, $Name: not supported by cvs2svn $, $Revision: 1.66 $ |
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!! @version $Id: doForces.F90,v 1.67 2005-11-02 21:01:18 chrisfen Exp $, $Date: 2005-11-02 21:01:18 $, $Name: not supported by cvs2svn $, $Revision: 1.67 $ |
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module doForces |
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real( kind = DP ) :: sw, dswdr, swderiv, mf |
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real( kind = DP ) :: rVal |
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real(kind=dp),dimension(3) :: d_atm, d_grp, fpair, fij |
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real(kind=dp), dimension(3) :: fstrs, f2strs |
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real(kind=dp) :: rfpot, mu_i, virial |
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integer :: me_i, me_j, n_in_i, n_in_j |
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logical :: is_dp_i |
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#ifdef IS_MPI |
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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, fstrs) |
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fpair, d_grp, rgrp) |
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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, fstrs) |
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d_grp, rgrp) |
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#endif |
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f2strs(1:3) = f2strs(1:3) + fstrs(1:3) |
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vij = vij + vpair |
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fij(1:3) = fij(1:3) + fpair(1:3) |
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endif |
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end subroutine do_force_loop |
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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, d_grp, r_grp) |
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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, d_grp, r_grp, fstrs) |
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eFrame, A, f, t, pot, vpair, fpair, d_grp, r_grp) |
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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(3) :: fpair |
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real( kind = dp ), dimension(3) :: fstrs |
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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 ), dimension(9,nLocal) :: A |
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endif |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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!!$ call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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!!$ pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
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call doElectrostaticPair(i, j, d, r, rijsq, sw, vpair, fpair, & |
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pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot, fstrs) |
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pot(ELECTROSTATIC_POT), eFrame, f, t, do_pot) |
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endif |
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if ( iand(iHash, STICKY_PAIR).ne.0 ) then |
