inputprop.tex 2.26 KB
 Elisa Rebolini committed Jun 18, 2021 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 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} %%% Local Variables: %%% coding: utf-8-unix %%% mode: latex %%% TeX-master: "user_manual" %%% End: