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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 1.98 2008-10-22 20:01:48 gezelter Exp $, $Date: 2008-10-22 20:01:48 $, $Name: not supported by cvs2svn $, $Revision: 1.98 $ |
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!! @version $Id: doForces.F90,v 1.99 2009-05-06 20:51:00 gezelter Exp $, $Date: 2009-05-06 20:51:00 $, $Name: not supported by cvs2svn $, $Revision: 1.99 $ |
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module doForces |
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real(kind=dp), dimension(3) :: nChgPos |
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real(kind=dp), dimension(3) :: dipVec |
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real(kind=dp), dimension(3) :: chgVec |
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real(kind=dp) :: skch |
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!! initialize box dipole variables |
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if (do_box_dipole) then |
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iHash = InteractionHash(me_i,me_i) |
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if ( iand(iHash, ELECTROSTATIC_PAIR).ne.0 ) then |
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! loop over the excludes to accumulate charge in the |
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! cutoff sphere that we've left out of the normal pair loop |
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skch = 0.0_dp |
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do i1 = 1, nSkipsForAtom(i) |
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j = skipsForAtom(i, i1) |
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me_j = atid(j) |
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skch = skch + getCharge(me_j) |
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enddo |
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#ifdef IS_MPI |
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call self_self(i, eFrame, pot_local(ELECTROSTATIC_POT), & |
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call self_self(i, eFrame, skch, pot_local(ELECTROSTATIC_POT), & |
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t, do_pot) |
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#else |
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< |
call self_self(i, eFrame, pot(ELECTROSTATIC_POT), & |
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call self_self(i, eFrame, skch, pot(ELECTROSTATIC_POT), & |
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t, do_pot) |
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#endif |
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endif |
