inputprop.tex 2.26 KB
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The \program{\prop} computes properties from the wave functions issued from the
\program{\sass} code.

It always prints out the projection of the \program{\sass} wave functions on
the CAS.

This is presently the only property implemented. 

\subsection{Input files}
The files required by the \program{\prop} code are the following. 
\begin{filelist}
\item[INPUT]~: the input file (same as the \sass code + \&propinp namelist
  \item[prefix.bdet]: the list of determinants in binary format.
\item[prefix.sass]: sass information file.
\item[prefix.restart]:  (optional) the wave-function file for restarts.
\end{filelist}

\subsection{Output files}
The files generated  by the code are
\begin{filelist}
\item[prefix.outprop]: the output file.
\end{filelist}

\subsection{The \file{INPUT} File }

This file is divided in several Fortran namelists. The same namelists as for
the \program{\sass} calculation and an additinal namelist specific for properties
calculations. 

\begin{description} \itemsep 3ex
\item[SassInp]~: identical to the \program{\sass} calculation one.
\item[InfoMolcasInp]~: identical to the \program{\sass} calculation one.
\item[OrbInp]~: identical to the \program{\sass} calculation one.
\item[VecInp]~:  identical to the \program{\sass} calculation one.
\item[DavidInp]~: identical to the \program{\sass} calculation one.
  
\item[PropInp]~:
  \begin{keywordlist}
  \item[nprop]: number of properties to be computed in addition to the
    printing of the \program{\sass} wave functions projection on
    the CAS.  \\
  \item[whichprop]: list of the \keyword{nprop} \keyword{keywords} of the
    properties to be computed \\
    \devonly{Properties to be implemented in near future \\
      \keyword{pref1}: printing of the \program{\sass} wave functions projection
    on the Ref1 space \\
    \keyword{lcoef}:   printing of the  \program{\sass} wave functions
    coefficients larger than 0.05. \\
    \keyword{dens}: one-particule density matrix calculation \\
    \keyword{dens2}: two-particules density matrix calculation.
  }
  \end{keywordlist}
    Typical exemple.
  \begin{shell}
    &propinp
    nprop=2
    whichprop = 'lcoef', 'dens'
    &end
  \end{shell}

\end{description}

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