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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 2003-03-12 23:15:46 gezelter Exp $, $Date: 2003-03-12 23:15:46 $, $Name: not supported by cvs2svn $, $Revision: 1.16 $ |
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!! @version $Id: do_Forces.F90,v 1.17 2003-03-13 00:33:18 chuckv Exp $, $Date: 2003-03-13 00:33:18 $, $Name: not supported by cvs2svn $, $Revision: 1.17 $ |
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contains |
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subroutine init_FF(thisStat) |
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integer, intent(out) :: my_status |
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integer :: thisStat = 0 |
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integer, intent(out) :: thisStat |
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integer :: my_status |
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character(len = 100) :: mix_Policy |
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! be a smarter subroutine. |
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call init_lj_FF(my_status) |
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mix_Policy = "FIXME" |
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thisStat = 0 |
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call init_lj_FF(mix_Policy,my_status) |
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if (my_status /= 0) then |
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thisStat = -1 |
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return |
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logical :: is_dp_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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natoms = nlocal |
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#endif |
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call getRcut(rcut,rcut2=rcutsq) |
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call getRcut(rcut,rc2=rcutsq) |
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call getRlist(rlist,rlistsq) |
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call check_initialization() |
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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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return |
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end if |
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call zero_work_arrays() |
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do_pot = do_pot_c |
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inner: do j = 1, ncol |
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if (checkExcludes(i,j)) cycle inner: |
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if (checkExcludes(i,j)) cycle inner |
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call get_interatomic_vector(q_Row(:,i), q_Col(:,j), d, rijsq) |
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inner: do j = i+1, natoms |
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if (checkExcludes(i,j)) cycle inner: |
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if (checkExcludes(i,j)) cycle inner |
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call get_interatomic_vector(q(:,i), q(:,j), d, rijsq) |
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logical, intent(inout) :: do_pot, do_stress |
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integer, intent(in) :: i, j |
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real ( kind = dp ), intent(in) :: rijsq |
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real ( kind = dp ), intent(inout) :: rijsq |
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real ( kind = dp ) :: r |
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real ( kind = dp ), intent(inout) :: d(3) |
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logical :: is_LJ_i, is_LJ_j |
