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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 1.16 2003-07-01 22:39:53 gezelter Exp $, $Date: 2003-07-01 22:39:53 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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!! @version $Id: do_Forces.F90,v 1.20 2003-07-15 22:22:41 mmeineke Exp $, $Date: 2003-07-15 22:22:41 $, $Name: not supported by cvs2svn $, $Revision: 1.20 $ |
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module do_Forces |
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use force_globals |
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logical :: update_nlist |
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integer :: i, j, jbeg, jend, jnab |
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integer :: nlist |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut |
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real( kind = DP ) :: rijsq, rlistsq, rcutsq, rlist, rcut, rrf, rt, dielect |
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real(kind=dp),dimension(3) :: d |
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real(kind=dp) :: rfpot, mu_i, virial |
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integer :: me_i |
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integer :: neighborListSize |
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integer :: listerror, error |
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integer :: localError |
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!! initialize local variables |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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rt = getRt() |
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rrf = getRrf() |
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dielect = getDielect() |
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if( FF_uses_LJ) then |
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call lj_new_rcut( rcut, localError ) |
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if ( localError .ne. 0 ) then |
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error = -1 |
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return |
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end if |
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end if |
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if( FF_uses_dipoles ) then |
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if( rcut .lt. rrf ) then |
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rcut = rrf |
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rlist = rcut + 1.0_dp |
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rcutsq = rcut * rcut |
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rlistsq = rlist * rlist |
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end if |
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call initialize_dipole( rrf, rt ) |
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end if |
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if( FF_uses_RF )call initialize_rf( rrf, rt, dielect ) |
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call check_initialization(localError) |
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if ( localError .ne. 0 ) then |
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error = -1 |
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integer :: me_i, me_j |
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r = sqrt(rijsq) |
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#ifdef IS_MPI |
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if (tagRow(i) .eq. tagColumn(j)) then |
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endif |
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endif |
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end subroutine do_pair |
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if( .not.boxIsOrthorhombic ) then |
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! calc the scaled coordinates. |
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scaled = matmul(d, HmatInv) |
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scaled = matmul(HmatInv, d) |
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! wrap the scaled coordinates |
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do i = 1, 3 |
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scaled(i) = scaled(i) - anint(scaled(i)) |
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enddo |
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scaled = scaled - anint(scaled) |
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! calc the wrapped real coordinates from the wrapped scaled |
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! coordinates |
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d = matmul(scaled,Hmat) |
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d = matmul(Hmat,scaled) |
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else |
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! calc the scaled coordinates. |
