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%
% The PSI Programmer's Manual
%
\documentclass[12pt]{article}
% Use this if you need to include PostScript figures or such.
%\usepackage{epsfig}
\usepackage{html}
\usepackage{epsfig}
\setlength{\textheight}{9in}
\setlength{\textwidth}{6.5in}
\setlength{\hoffset}{0in}
\setlength{\voffset}{0in}
\setlength{\headheight}{0in}
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\setlength{\topmargin}{0in}
\setlength{\oddsidemargin}{-0.05in}
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\setlength{\marginparsep}{0in}
\setlength{\marginparwidth}{0in}
\setlength{\parsep}{0.8ex}
\setlength{\parskip}{1ex plus \fill}
\baselineskip 18pt
\renewcommand{\topfraction}{.8}
\renewcommand{\bottomfraction}{.2}
\begin{document}
%%%%%%%%%%%%%%%%%%%%%%%
% Definitions
%%%%%%%%%%%%%%%%%%%%%%%
\include{macros}
\initfuncdesc
\begin{center}
\ \\
\vspace{2.0in}
{\bf {\Large The \PSIthree\ Programmer's Manual}} \\
\vspace{0.5in}
T. Daniel Crawford,$^a$ C. David Sherrill,$^b$ Edward F.\ Valeev,$^{a}$ \\
Justin T. Fermann,$^c$ and C. Brian Kellogg$^c$ \\
\ \\
{\em $^a$Department of Chemistry, Virginia Tech, Blacksburg, Virginia 24061} \\
\vspace{0.1in}
{\em $^b$Center for Computational Molecular Science and Technology,
\mbox{Georgia Institute of Technology,} Atlanta, Georgia 30332-0400} \\
\vspace{0.1in}
{\em $^c$Center for Computational Quantum Chemistry, \\
\mbox{University of Georgia,} Athens, Georgia 30602-2525} \\
\ \\
\vspace{0.3in}
\PSIthree\ Version: \PSIversion \\
Created on: \today \\
Report bugs to: \PSIemail \\
\end{center}
\thispagestyle{empty}
\newpage
\tableofcontents
\newpage
\section{Introduction}
\input{history}
\input{introduction}
\section{The \PSIthree\ Source Code}\label{cvs}
\input{svn}
\section{Fundamental \PSIthree\ Functions}\label{Fundamental_PSI}
\input{fundamental_psi}
\section{Other \PSIthree\ C Libraries}\label{Other_Libs}
\input{other_libs}
\section{Programming Style}\label{Style}
\input{style}
\section{Makefiles in \PSIthree}\label{Makefiles}
\input{makefiles}
\subsection{Preparing to Develop New \PSIthree\ Code}\label{New_Code}
\input{adding_new_code}
\section{Code Debugging}\label{Debugging}
\input{debugging}
\section{Documentation}\label{Documentation}
\input{documentation}
\section{Creating New Test Cases}\label{Testing}
\input{testing}
\section{Special Considerations}\label{Special_Considerations}
\input{special-considerations}
\newpage
\appendix
%\section{\PSIthree\ Fortran Code}\label{PSI_Fortran}
%\input{fortran}
\section{\PSIthree\ Reference}\label{PSI_Reference}
\input{reference}
\section{Text Files in \PSIthree}\label{Text_files}
\input{files}
%\newpage
%\section{Function Declarations for {\tt libipv1.a}}\label{Libipv1}
%\input{libipv1.txt}
%See \htmladdnormallink{{\tt http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libipv1.txt}}{http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libipv1.txt}.
%\newpage
%\section{Function Declarations for {\tt libciomr.a}} \label{Libciomr}
%\input{libciomr.txt}
%See \htmladdnormallink{{\tt http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libciomr.txt}}{http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libciomr.txt}.
%\newpage
%\section{Function Declarations for {\tt libfile30.a}} \label{Libfile30}
%\input{libfile30.txt}
%See \htmladdnormallink{{\tt http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libfile30.txt}}{http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libfile30.txt}.
%\newpage
%\section{Function Declarations for {\tt libread34.a}} \label{Libread34}
%\input{libread34.txt}
%See \htmladdnormallink{{\tt http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libread34.txt}}{http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libread34.txt}.
%\newpage
%\section{Function Declarations for {\tt libqt.a}} \label{Libqt}
%\input{libqt.txt}
%See \htmladdnormallink{{\tt http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libqt.txt}}{http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libqt.txt}.
%\newpage
%\section{Function Declarations for {\tt libiwl.a}} \label{Libiwl}
%\input{libiwl.txt}
%See \htmladdnormallink{{\tt http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libiwl.txt}}{http://zopyros.ccqc.uga.edu/Docs/Psiman/Devel/Libs/libiwl.txt}.
\end{document}
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