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Added minimal info on the mixed mode.
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fnevgeny committed Nov 29, 2016
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Showing 1 changed file with 25 additions and 9 deletions.
34 changes: 25 additions & 9 deletions doc/sfaclang.tex
Original file line number Diff line number Diff line change
Expand Up @@ -26,20 +26,29 @@ \subsection{Basic Configuration}
diamagnetic effects are ignored in the Hamiltonian.
\end{fundesc}

\begin{fundesc}{SetUTA}{m\opt{, ci}}
\begin{fundesc}{SetUTA}{m}
Set the flag for configuration average models. If $m=1$, all calculations are
carried out in the configuration average approximation. The radiative transition
rates output contains three additional fields, the transition energy including
the UTA shift, the Gaussian standard deviation, and the correction to the line
strengths due to the configuration interaction within the same non-relativistic
configurations. If $m=0$, which is the default, the usual detailed term
accounting method is used. This function should be called in the beginning of
the script, before \funcref{Config} function, since it disables the angular
momentum coupling performed by \funcref{Config}. The optional argument \var{ci}
indicates whether the configuration interaction correction factors should be
included when reading the \key{DB\_TR} files. These correction factors are
always calculated in \funcref{TransitionTable} irrespective of the value of
\var{ci}.
accounting method is used. Normally, this function should be called in the
beginning of the script, before invoking \funcref{Config}. However, see
\hyperref[subsec:mixed_mode]{Mixed mode of calculations} below.

\subsection{Mixed Mode of Calculations (experimental)}
\label{subsec:mixed_mode}
Normally, the \funcref{SetUTA} function should be called in the beginning of a
script, before the \funcref{Config} call(s). However, since version 1.6.0, an
experimental {\em mixed} mode of calculations, allowing for mixing detailed and
UTA levels in the same calculations, is possible. To this end, one may call
\funcref{SetUTA} several times in between \funcref{Config} calls, with each
\funcref{Config} being treated in either UTA or non-UTA (detailed) mode
depending on the last preceeding \funcref{SetUTA} setting.

The other, preferred way of performing mixed-mode calculations is to pass the
UTA flag to the \funcref{Config} function itself.
\end{fundesc}

\subsection{Electron Shell Configuration}
Expand All @@ -51,7 +60,7 @@ \subsection{Electron Shell Configuration}
$2p_{1/2}$ shell, and \key{2p+} for $2p_{3/2}$ shell.
\end{fundesc}

\begin{fundesc}{Config}{c, ..., group=g $\mid$ g, c, ...}
\begin{fundesc}{Config}{c, ..., group=g $\mid$ g, c, ... $\mid$ uta, g, c, ...}
Add one or more configurations to the configuration group \var{g}. In the first
form, the group name \var{g} is given as a keyword, while in the second form,
the first argument must be a group name instead of a configuration. It takes one
Expand All @@ -73,6 +82,13 @@ \subsection{Electron Shell Configuration}
configurations that have at least 1 electron in the $3s$ shell and at least 6
electrons in the $3p$ shell. The logical relations allowed in conditions
include $=$, $>$, and $<$.

The third form of invoking this function allows for running calculations in the
{\em experimental} \hyperref[subsec:mixed_mode]{mixed mode}, with the \var{uta}
flag explicitly specifying whether the given configuration should be treated in
the UTA (\var{uta} = 1) or detailed (\var{uta} = 0) way. By default (i.e., with
the \var{uta} flag omitted), the mode is set by the last preceeding call to
\funcref{SetUTA}.
\end{fundesc}

\begin{fundesc}{GetConfigNR}{c, ...}
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