Commit dd087d8b authored by Marie bernadette Lepetit's avatar Marie bernadette Lepetit
Browse files

mise à jour du manuel sur prop

parent 311197bf
Pipeline #13506 passed with stage
in 14 minutes and 35 seconds
...@@ -40,13 +40,24 @@ calculations. ...@@ -40,13 +40,24 @@ calculations.
printing of the \program{\sass} wave functions projection on printing of the \program{\sass} wave functions projection on
the CAS. \\ the CAS. \\
\item[whichprop]: list of the \keyword{nprop} \keyword{keywords} of the \item[whichprop]: list of the \keyword{nprop} \keyword{keywords} of the
properties to be computed \\ properties to be computed
\begin{itemize}
\item \keyword{dens}: one-particle density matrix calculation (OpenMP parallelization available)
\item \keyword{lcoef}: printing of wave-function determinants with a
coefficient larger than a threshold (default 0.05).
\item \keyword{seuilcoef}: only if \keyword{lcoef} is present~; threshold
for printing of the wave-function determinants. \keyword{seuilcoef}
should not be counted in \keyword{nprop}.
\item \keyword{S-S2}: computation of $S^2$ and $S$ (long: no parallelization available yet)
\item \keyword{WF}: printing of the complete wave-function (to be used with care)
\end{itemize}
\devonly{Properties to be implemented in near future \\ \devonly{Properties to be implemented in near future \\
\keyword{pref1}: printing of the \program{\sass} wave functions projection \keyword{pref1}: printing of the \program{\sass} wave functions projection
on the Ref1 space \\ on the Ref1 space \\
\keyword{lcoef}: printing of the \program{\sass} wave functions \keyword{lcoef}: printing of the \program{\sass} wave functions
coefficients larger than 0.05. \\ coefficients larger than 0.05. \\
\keyword{dens}: one-particule density matrix calculation \\
\keyword{dens2}: two-particules density matrix calculation. \keyword{dens2}: two-particules density matrix calculation.
} }
\end{keywordlist} \end{keywordlist}
......
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...@@ -10,7 +10,7 @@ ...@@ -10,7 +10,7 @@
\usepackage{amssymb} \usepackage{amssymb}
\usepackage{amsmath} \usepackage{amsmath}
\usepackage{verbatim} \usepackage{verbatim}
\usepackage{fullpage} %\usepackage{fullpage}
\usepackage{graphicx} \usepackage{graphicx}
%\usepackage{geometry} %\usepackage{geometry}
\usepackage{algorithm} \usepackage{algorithm}
......
...@@ -292,7 +292,7 @@ Program proprietes ...@@ -292,7 +292,7 @@ Program proprietes
call wrt_mess(f_output,n,"One particule density matrices") call wrt_mess(f_output,n,"One particule density matrices")
#ifdef VAR_DEV #ifdef VAR_DEV
call dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info) call dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
call verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info) ! call verif_dens(ndet,nvec, psi,det, d,rspin, o_info,g_info,prog_info)
write(f_output,*) write(f_output,*)
write(f_output,*) write(f_output,*)
......
...@@ -42,5 +42,5 @@ ...@@ -42,5 +42,5 @@
&propinp &propinp
nprop = 2, nprop = 2,
whichprop="WF", "dens" whichprop="WF", "lcoef"
&end &end
...@@ -41,6 +41,7 @@ ...@@ -41,6 +41,7 @@
&end &end
&propinp &propinp
nprop = 2, nprop = 3,
whichprop="WF","dens" whichprop="lcoef","dens","WF"
seuilcoef=0.01
&end &end
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