mirror of https://github.com/QMCPACK/qmcpack.git
63 lines
2.4 KiB
TeX
63 lines
2.4 KiB
TeX
\subsection{Parameters for qmc sections}\label{common.sec}
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\begin{table}[h]
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\begin{center}
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%\begin{tabular*}{\textwidth}{l l m{5cm} l}\hline
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\begin{tabular}{l c p{0.4\textwidth} c c }
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\hline
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\bfseries name & \bfseries method& \bfseries description & \bfseries datatype & \bfseries requirement \\
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\hline
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walkers & all & number of walkers per thread & integer& $> 0$ \\
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warmup\_steps & all & steps during a warm-up stage& integer& $\geq 0$ \\
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blocks & all& number of blocks & integer& $> 0$ \\
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steps& all& number of steps per block & integer& $> 0$ \\
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time\_step& all & time step & real& $> 0.0$ \\
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use\_drift& vmc & use drift for VMC sampling & choice& yes$|$no \\
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samples& vmc & configurations accumulated for optimizations or subsequent DMC runs & integer& $\geq 0$ \\
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\hline
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\end{tabular}
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%\end{tabular*}
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\end{center}
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\caption{Parameters for \texttt{qmc} sections. }
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\label{req.packages}
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\end{table}
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\begin{lstlisting}[language=xml,
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emph={qmc,parameter},emphstyle=\bfseries\color{blue}]
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<qmc method="vmc" move="pbyp" checkpoint="100">
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<parameter name="walkers">1</parameter>
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<parameter name="warmup_steps">100</parameter>
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<parameter name="blocks">100</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="time_step">0.5</parameter>
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<qmc>
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\end{lstlisting}
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\subsection{Diffusion Monte Carlo simulations}\label{dmc.sec}
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A typical input for running DMC is:
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\begin{lstlisting}[language=xml,escapeinside={<:}{:>},
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emph={qmc},emphstyle=\bfseries\color{blue}]
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<qmc method="vmc" move="pbyp" checkpoint="100">
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<parameter name="use_drift">yes</parameter>
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<parameter name="warmup_steps">100</parameter>
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<parameter name="blocks">100</parameter>
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<parameter name="steps">100</parameter>
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<parameter name="walkers">1</parameter>
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<parameter name="time_step">0.5</parameter>
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<parameter name="samples">8000</parameter>
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<qmc>
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<qmc method="dmc" move="pbyp" checkpoint="100">
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<parameter name="time_step">0.01</parameter>
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<parameter name="warmup_steps">1000</parameter>
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<parameter name="blocks">100</parameter>
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<parameter name="steps">100</parameter>
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</qmc>
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\end{lstlisting}
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Note that a \texttt{vmc} section precedes a \texttt{dmc}. In addition to
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a usual set of parameters for \texttt{vmc} as discussed in section ~\ref{common.sec},
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\begin{lstlisting}[language=xml, emph={parameter},emphstyle=\bfseries\color{blue}]
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<parameter name="samples">8000</parameter>
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\end{lstlisting}
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