mirror of https://github.com/QMCPACK/qmcpack.git
54 lines
2.1 KiB
TeX
54 lines
2.1 KiB
TeX
\part{Conversion and visualization utilites for QMCPACK}\label{conversion.part}
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This part describes external utilities that are used to generate
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required input files for QMCPACK
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\section{Pseudopotential conversion}
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Although psuedopotential file formats are generally fairly simple, and
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some standards have been proposed, every major electronic structure
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code has adopted its own proprietary format for essentially the same
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data. To overcome this problem, we have a developed a
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\section{Orbital conversion}
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For typical materials and molecules simulations, QMCPACK requires
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the single-particle orbitals as input. At present, for orbitals in
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Gaussian bases, the bases and coefficients are input directly in
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QMCPACK's XML format. Alternatively, the orbitals may be represented
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either on a real-space mesh or a plane-wave expansion. In these
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latter cases, the information is stored in a cross-platform binary
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format known as HDF5. In particular, we have established a set of
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conventions for storing the atomic geometry, orbitals, and related
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information in and HDF5 in a format called ES-HDF. In addition, we
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have included tools to convert to ES-HDF from the output of a number
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of common electronic structure codes:
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\begin{table}[H]
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\centering
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\begin{tabular}{|c|c|c|c|}
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\hline
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Source format & source basis & conversion tool & output format \\\hline
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ABINIT & Plane waves & wfconv & ES-HDF \\
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CASINO & Plane waves & wfconv & ES-HDF \\
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GAMESS & Gaussians & wfconv & ES-HDF \\
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Quantum Espresso (PWscf) & Plane waves & pw2qmcpack.x & ES-HDF \\
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Qbox & Real-space & wfconv & ES-HDF \\
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GAUSSIAN & Gaussians & convert4qmc & XML \\
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\hline
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\end{tabular}
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\end{table}
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\subsection{Using wfconv}
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\subsubsection{ABINIT}
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\tt{istwfk 1}
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\subsubsection{CASINO}
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\subsubsection{GAMESS}
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\subsubsection{Qbox}
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\subsection{Using the mixed-basis representation}
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\subsection{Converting from PWscf}
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\section{Visualizing orbitals with wfvis}
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\subsection{Building}
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\subsection{Basic operations}
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\subsection{Ray-tracing for publication-quality results}
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