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!! @author Charles F. Vardeman II |
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!! @author Matthew Meineke |
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< |
!! @version $Id: do_Forces.F90,v 1.2 2003-03-21 22:11:50 chuckv Exp $, $Date: 2003-03-21 22:11:50 $, $Name: not supported by cvs2svn $, $Revision: 1.2 $ |
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!! @version $Id: do_Forces.F90,v 1.3 2003-03-24 18:33:51 mmeineke Exp $, $Date: 2003-03-24 18:33:51 $, $Name: not supported by cvs2svn $, $Revision: 1.3 $ |
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module do_Forces |
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use force_globals |
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natoms = nlocal |
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#endif |
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+ |
write(*,*) 'u_l', u_l(1,1), u_l(2,1), u_l(3,1) |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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d_old = d |
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! Wrap back into periodic box if necessary |
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if ( SimUsesPBC() ) then |
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< |
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> |
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d(1:3) = d(1:3) - box(1:3) * sign(1.0_dp,d(1:3)) * & |
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int(abs(d(1:3)/box(1:3)) + 0.5_dp) |
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! write(*,'(a11,3es12.3)') 'wrapped to ', d(1), d(2), d(3) |
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endif |
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r_sq = dot_product(d,d) |
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