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Straw man manual outline
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\chapter{Analysing QMCPACK data}
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\section{Using the qmca tool}
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\section{Densities and spin-densities}
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\section{Energy densities}
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\section{Backflow wavefunctions}
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\section{Diffusion Monte Carlo}
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\chapter{Hamiltonian and Observables}
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\chapter{Obtaining and installing QMCPACK}
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Don't forget to patch QE!
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\chapter{Introduction}
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QMCPACK is an open-source, high-performance electronic structure code that implements numerous Quantum Monte Carlo algorithms.
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Test of the bibliography\cite{CeperleyAlderPRL1980}.
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\section{Support}
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\section{Performance}
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\section{Open source license}
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\section{Contributing to QMCPACK}
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\section{Jastrow Factors}
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\section{Multideterminant wavefunctions}
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\section{Wavefunction Optimization}
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\section{Specifying the particle set}
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@article{CeperleyAlderPRL1980,
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Author = {Ceperley, D. M. and Alder, B. J.},
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Issue = {7},
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Journal = {Physical Review Letters},
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Month = {Aug},
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Pages = {566--569},
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Publisher = {American Physical Society},
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Title = {Ground State of the Electron Gas by a Stochastic Method},
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Volume = {45},
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Year = {1980},
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url = {http://dx.doi.org/10.1103/PhysRevLett.45.566}
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}
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\chapter{Quantum Monte Carlo Methods}
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General description of which QMC methods are available and documented.
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\documentclass[11pt]{report}
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\usepackage{amsmath}
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\usepackage{makeidx}
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\usepackage{ifpdf}
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\usepackage{fancyhdr}
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%\usepackage{hyperref} %for urls
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\usepackage{url}
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\newcommand{\HRule}{\rule{\linewidth}{0.5mm}}
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\begin{document}
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\input{title.tex}
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\newpage
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\tableofcontents
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\newpage
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\input{introduction}
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\input{installation}
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\input{running}
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\chapter{Specifying the system to be simulated}
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\input{simulationcell}
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\input{particleset}
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\chapter{Trial wavefunction specification}
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\input{spo}
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\input{jastrow}
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\input{multideterminants}
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\input{backflow}
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\input{hamiltonianobservable}
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\input{qmc_methods}
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\input{vmc}
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\input{opt}
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\input{dmc}
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\input{reptation}
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\input{analysis}
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\newpage
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\chapter{References}
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%\begingroup % Avoid "References" section title
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%\renewcommand{\section}[2]{}%
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\bibliographystyle{ieeetr}
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\bibliography{qmc}
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%\endgroup
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\end{document}
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\section{Reptation Monte Carlo}
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\chapter{Running QMCPACK}
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\section{Command line options}
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\section{Input files}
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\section{Output files}
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scalar.dat\\
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dmc.dat\\
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stat.h5\\
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config.h5
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\section{Running in parallel}
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considerations for mpi, threads, gpu.
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\section{Specifying the simulation cell}
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\section{Single-particle orbitals}
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\include{spo_spline}
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\include{spo_gaussian}
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\include{spo_pw}
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\include{spo_heg}
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\subsection{Gaussian basis sets}
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\subsection{Homogeneous electron gas}
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\subsection{Plane-wave basis sets}
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\subsection{Spline basis sets}
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\begin{center}
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\HRule\\[0.5 cm]
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{\huge \bfseries QMCPACK \\[0.5cm]}
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{\large User's Guide and Developer's Manual\\[1cm]}
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\HRule
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\vfill
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{\large \today}
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\end{center}
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\section{Variational Monte Carlo}
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