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![\begin{boxedminipage}{\textwidth}
\begin{verbatim}call metapotential_ONIOM_c...
...nergy,local_e, &
force,virial,args_str,err])\end{verbatim}
\end{boxedminipage}](img1433.png)
- this -- type(MetaPotential_ONIOM), intent(inout)
-
- at -- type(Atoms), intent(inout)
-
- energy -- real(dp), intent(out), optional
-
- local_e -- real(dp), intent(out), optional, dimension(:)
-
- force -- real(dp), intent(out), optional, dimension(:,:)
-
- virial -- real(dp), intent(out), optional, dimension(3,3)
-
- args_str -- character(len=*), intent(in), optional
-
- err -- integer, intent(out), optional
-
calc_oniom subroutine
gabor
2009-06-30