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![\begin{boxedminipage}{\textwidth}
\begin{verbatim}call Calc(this,at[,energy,local_e, &
f,virial,args_str])\end{verbatim}
\end{boxedminipage}](img777.png)
Call the potential calculator for the selected IP model
- this -- type(IP_type), intent(inout)
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- at -- type(Atoms), intent(inout)
-
- energy -- real(dp), intent(out), optional
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energy = System total energy, local_e = energy of each atom, vector dimensioned as at%N.
- local_e -- real(dp), intent(out), optional, dimension(:)
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energy = System total energy, local_e = energy of each atom, vector dimensioned as at%N.
- f -- 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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setup_parallel interface
gabor
2009-06-30