diff --git a/docs/usrdoc/conversion.tex b/docs/usrdoc/conversion.tex new file mode 100644 index 000000000..16206b29d --- /dev/null +++ b/docs/usrdoc/conversion.tex @@ -0,0 +1,59 @@ +\chapter{Conversion and visualization utilites for QMCPACK}\label{conversion} +QMCPACK is not a fully standalone simulation system, but resides in an +ecosystem of software, including packages to generate +pseudopotentials, electronic structure codes to generate orbitals, +etc. A number of tools have been developed to facilitate transfering +data into and out of the file formats used by QMCPACK. + +\section{Pseudopotential conversion} +Although psuedopotential file formats are generally fairly simple, and +some standards have been proposed, every major electronic structure +code has adopted its own proprietary format for essentially the same +data. To overcome this problem, we have a developed a + +\section{Orbital conversion} +For typical materials and molecules simulations, QMCPACK requires +the single-particle orbitals as input. At present, for orbitals in +Gaussian bases, the bases and coefficients are input directly in +QMCPACK's XML format. Alternatively, the orbitals may be represented +either on a real-space mesh or a plane-wave expansion. In these +latter cases, the information is stored in a cross-platform binary +format known as HDF5. In particular, we have established a set of +conventions for storing the atomic geometry, orbitals, and related +information in and HDF5 in a format called ES-HDF. In addition, we +have included tools to convert to ES-HDF from the output of a number +of common electronic structure codes: + +\begin{table}[H] +\centering +\begin{tabular}{|c|c|c|c|c|} +\hline +Source format & source basis & tool & +dest. basis & output format \\\hline +ABINIT & PW & wfconv & RSM or MB & ES-HDF \\ +CASINO & PW & wfconv & RSM or MB & ES-HDF \\ +GAMESS & G & wfconv & RSM & ES-HDF \\ +Quantum Espresso (PWscf) & PW & pw2qmcpack.x & RSM or MB & ES-HDF \\ +Qbox & RSM & wfconv & RSM or MB & ES-HDF \\ +GAUSSIAN & G & convert4qmc & G & XML \\ +\hline +\end{tabular} +\caption{Formats for converting orbitals for QMCPACK. PW=''plane + waves'', G=''gaussians'', RSM=''real-space mesh'', and MB=''mixed basis''.} +\end{table} + +\subsection{Using wfconv} +\subsubsection{ABINIT} +\tt{istwfk 1} +\subsubsection{CASINO} +\subsubsection{GAMESS} +\subsubsection{Qbox} +\subsection{Using the mixed-basis representation} + +\subsection{Converting from PWscf} + + +\section{Visualizing orbitals with wfvis} +\subsection{Building} +\subsection{Basic operations} +\subsection{Ray-tracing for publication-quality results} diff --git a/docs/usrdoc/qmcpack-u.tex b/docs/usrdoc/qmcpack-u.tex index 6f7a98bdd..1c70bf05c 100644 --- a/docs/usrdoc/qmcpack-u.tex +++ b/docs/usrdoc/qmcpack-u.tex @@ -15,6 +15,7 @@ \include{qmcpack-u-gs} %getting started \include{qmcpack-u-cnf} %configuring \include{qmcpack-u-run} %running +\include{conversion} \appendix \include{qmcpack-u-ex} %examples tested against other qmc codes \clearpage