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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 1.18 2003-07-14 21:28:54 mmeineke Exp $, $Date: 2003-07-14 21:28:54 $, $Name: not supported by cvs2svn $, $Revision: 1.18 $ |
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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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#endif |
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write(*,*) 'T(1) = ' |
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write(*,'(3es12.3)') t(1,1), t(1,2), t(1,3) |
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write(*,*) |
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write(*,*) 'T(2) = ' |
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write(*,'(3es12.3)') t(2,1), t(2,2), t(2,3) |
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write(*,*) |
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end subroutine do_force_loop |
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subroutine do_pair(i, j, rijsq, d, do_pot, do_stress, u_l, A, f, t, pot) |
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integer :: me_i, me_j |
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r = sqrt(rijsq) |
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write(*,*) 'ul(1) = ' |
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write(*,'(3es12.3)') u_l(1,1), u_l(1,2), u_l(1,3) |
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write(*,*) |
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write(*,*) 'ul(2) = ' |
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write(*,'(3es12.3)') u_l(2,1), u_l(2,2), u_l(2,3) |
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write(*,*) |
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write(*,*) 'A(1) = ' |
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write(*,'(3es12.3)') A(1,1), A(2,1), A(3,1) |
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write(*,'(3es12.3)') A(4,1), A(5,1), A(6,1) |
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write(*,'(3es12.3)') A(7,1), A(8,1), A(9,1) |
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write(*,*) |
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write(*,*) 'A(2) = ' |
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write(*,'(3es12.3)') A(1,2), A(2,2), A(3,2) |
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write(*,'(3es12.3)') A(4,2), A(5,2), A(6,2) |
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write(*,'(3es12.3)') A(7,2), A(8,2), A(9,2) |
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write(*,*) |
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#ifdef IS_MPI |
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if (tagRow(i) .eq. tagColumn(j)) then |
