mirror of https://github.com/QMCPACK/qmcpack.git
45 lines
2.3 KiB
TeX
45 lines
2.3 KiB
TeX
\chapter{Additional Tools}
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\label{chap:additional_tools}
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QMCPACK provides a set of lightweight executables that address certain
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common problems in QMC workflow and analysis. These range from conversion utilities between
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different file formats and QMCPACK (e.g. ppconvert and convert4qmc),
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(extract-eshdf-kvectors), to post-processing utilities (trace-density and qmcfinitesize), and to many others. In this chapter, we cover the use cases, syntax, and features of all additional tools provided with QMCPACK.
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\section{Initialization Tools}
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\subsection{getSupercell}
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\section{Post-Processing}
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\subsection{qmca}
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qmca is a versatile tool to analyze and plot the raw data from QMCPACK *.scalar.dat files.
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It is a python executable and part of the Nexus suite of tools. It can be found in
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\texttt{trunk/nexus/executables}.
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\subsection{qmcfit}
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\subsection{qmcfinitesize}
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qmcfinitesize is a utility to compute many-body finite-size corrections to the energy. It
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is a C++ executable that is built alongside the qmcpack executable. It can be found in
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\texttt{trunk/build/bin}
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\subsection{trace-density}
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\section{Converters}
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\subsection{convert4qmc}
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convert4qmc allows conversion of orbitals and wavefunctions from quantum chemistry
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output files to QMCPACK xml input files. It is a small C++ executable that is built
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alongside the qmcpack executable, and can be found in \texttt{trunk/build/bin}.
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\subsection{wfconvert}
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wfconvert allow conversion between
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\subsection{pw2qmcpack.x}
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pw2qmcpack.x is an executable that converts PWSCF wavefunctions to QMCPACK readable
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HDF5 format. This utility is built alongside the Quantum Espresso post-processing utilities.
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This utility is written in Fortran90, and is distributed as a patch of the Quantum Espresso
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source code. The patch, as well as automated QE download and patch scripts, can be found in
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\texttt{trunk/external\_codes/quantum\_espresso}.
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\subsection{ppconvert}
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ppconvert is a utility to convert pseudopotentials between different commonly used formats.
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It is a stand alone C++ executable that is not automatically built, but the source is
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included in \texttt{trunk/src/QMCTools/ppconvert}. BLAS/LAPACK libraries are required.
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\section{Miscellaneous}
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\subsection{extract-eshdf-kvectors}
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