Adding an incomplete chapter on the conversion tools.

git-svn-id: https://subversion.assembla.com/svn/qmcdev/trunk@4829 e5b18d87-469d-4833-9cc0-8cdfa06e9491

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}

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