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![\begin{boxedminipage}{\textwidth}
\begin{verbatim}call calc_oniom(this,at[,energy,local_e, &
force,virial,args_str])\end{verbatim}
\end{boxedminipage}](img1434.png)
- this -- type(MetaPotential_ONIOM), intent(inout)
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- at -- type(Atoms), intent(inout)
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- energy -- real(dp), intent(out), optional
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- local_e -- real(dp), intent(out), optional, dimension(:)
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- force -- real(dp), intent(out), optional, dimension(:,:)
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- virial -- real(dp), intent(out), optional, dimension(3,3)
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- args_str -- character(len=*), intent(in), optional
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grad_test subroutine
gabor
2009-06-30