mirror of https://github.com/QMCPACK/qmcpack.git
Update installation for ppconvert.
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@ -33,6 +33,7 @@ different file formats and QMCPACK (e.g. ppconvert and convert4qmc),
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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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\label{sec: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 built by default but accessible via adding
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\texttt{-DBUILD\_PPCONVERT=1} to cmake and then typing \texttt{make ppconvert}.
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@ -1320,12 +1320,9 @@ atomic orbitals to recomputed via a numerical density functional
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calculation if they need to be reconstructed for use in an
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electronic structure calculation.
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To build ppconvert follow the instructions in
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src/QMCTools/ppconvert/README. Currently ppconvert is not built
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automatically although we expect to automate it soon. The makefile
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must be updated to refer to suitable C++ compiler and link in
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BLAS. Due to the small size of the calculations, optimal settings are
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not essential.
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It is a stand alone C++ executable that is not built by default but accessible via adding
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\texttt{-DBUILD\_PPCONVERT=1} to cmake and then typing \texttt{make ppconvert}.
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Userguide is provided in section~\ref{sec:ppconvert}.
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\section{Installing and patching Quantum ESPRESSO}
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\label{sec:buildqe}
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