macros.tex.in

%
% NOTE: These macros depend on the packages fancyvrb and xspace.
% Any .tex files including this macro file need to include
% \usepackage{fancyvrb}
% \usepackage{xspace}
%

\newcommand{\PSI}{{\tt PSI}\xspace}
\newcommand{\PSItwo}{{\tt PSI2}\xspace}
\newcommand{\PSIthree}{{\tt PSI3}\xspace}
\newcommand{\PSIfour}{{\tt PSI4}\xspace}
\newcommand{\PSIversion}{@PSI_VERSION@\xspace}
\newcommand{\PSImmmversion}{@PSI_VERSION@\xspace}
\newcommand{\PSIemail}{@PSI_BUGREPORT@\xspace}
\newcommand{\psirc}{{\tt .psi4rc}\xspace}

%
% Psi Modules
%
\def\module#1{{\tt #1}}
\newcommand{\libmints}{\module{libmints}\xspace}
\newcommand{\PSIdriver}{\module{psi4}\xspace}
\newcommand{\PSIinput}{\module{input}\xspace}
\newcommand{\PSIcints}{\module{cints}\xspace}
\newcommand{\PSIcderiv}{\module{cints --deriv1}\xspace}
\newcommand{\PSIdetci}{\module{detci}\xspace}
\newcommand{\PSIadc}{\module{adc}\xspace}
\newcommand{\PSIdetcas}{\module{detcas}\xspace}
\newcommand{\PSIdetcasman}{\module{detcasman}\xspace}
\newcommand{\PSIclag}{\module{clag}\xspace}
\newcommand{\PSIccenergy}{\module{ccenergy}\xspace}
\newcommand{\PSIccsort}{\module{ccsort}\xspace}
\newcommand{\PSIpsi}{\module{psi}\xspace}
\newcommand{\PSIscf}{\module{scf}\xspace}
\newcommand{\PSIcscf}{\module{cscf}\xspace}
\newcommand{\PSIoptking}{\module{optking}\xspace}
\newcommand{\PSItransqt}{\module{transqt}\xspace}
\newcommand{\PSInormco}{\module{normco\xspace}}
\newcommand{\PSIintder}{\module{intder95}\xspace}
\newcommand{\PSIgeom}{\module{geom}\xspace}
\newcommand{\PSIoeprop}{\module{oeprop}\xspace}
\newcommand{\PSIstable}{\module{stable}\xspace}
\newcommand{\PSIsapt}{\module{sapt}\xspace}

%
% Psi Library
%
\def\library#1{{\tt #1}}

%
% Psi and Unix Files
%
\def\FILE#1{{\tt file#1}}
\def\file#1{{\tt #1}}
\newcommand{\chkptfile}{\file{file32}\xspace}
\newcommand{\inputdat}{\file{input.dat}\xspace}
\newcommand{\outputdat}{\file{output.dat}\xspace}
\newcommand{\fconstdat}{\file{fconst.dat}\xspace}
\newcommand{\intcodat}{\file{intco.dat}\xspace}
\newcommand{\optaux}{\file{opt.aux}\xspace}
\newcommand{\basisdat}{\file{basis.dat}\xspace}
\newcommand{\pbasisdat}{\file{pbasis.dat}\xspace}
\newcommand{\geomdat}{\file{geom.dat}\xspace}
\newcommand{\geomout}{\file{geom.out}\xspace}

%
% Psi Keywords
%
\def\keyword#1{{\tt #1}}
\def\optionname#1{{\MakeUppercase{{\tt #1}}}}
\def\optionval#1{{\MakeUppercase{\textbf{\underline{\tt #1}}}}}
\def\pyoptionname#1{\textbf{\MakeLowercase{{\textsf {#1}}}}}
\def\pyoptionval#1{{\MakeLowercase{{\textsf {#1}}}}}
\def\qq{\textquotesingle}

%
% Math / theory
%
\newcommand{\pg}[2]{\ensuremath{#1_{\mathrm{#2}}}} % Convenient point group/irrep labels
\providecommand{\e}[1]{\ensuremath{\times 10^{#1}}}  % 4.4\e{-8}
\def\ket#1{| #1 \rangle}
\def\bra#1{\langle #1 |}
\def\spinor#1{\chi_{#1}}
\def\creat#1{a_{#1}^{\dagger}}
\def\annih#1{a_{#1}}

%
% Psi C and Fortran Language elements
%
\def\celem#1{{\tt #1}}
\def\felem#1{{\tt #1}}

%
% Unix stuff
%
\def\unixid#1{{\em #1}} % names of groups and users
\def\shellvar#1{{\tt #1}}

%
% Nice output for function description
%
% Needs 4 arguments: function declaration,
%  description, arguments, and return values
%
% Call \initfuncdesc before using \funcdesc
%
\newcommand{\initfuncdesc}
{\newlength{\lcwidth}
\settowidth{\lcwidth}{Arguments:}
\newlength{\rcwidth}
\setlength{\rcwidth}{\linewidth}
\addtolength{\rcwidth}{-1.0\lcwidth}
\addtolength{\rcwidth}{-6.0\tabcolsep}
}


\newcommand{\funcdesc}[4]{
\celem{#1} \\
#2

\begin{tabular}{lp{\rcwidth}}
Arguments: & #3\\
Returns: & #4
\end{tabular}}

% This allows us to read in a sample file, needs the listings package
\newcommand \includesource[2] {
   \definecolor{XCodeComment}{rgb}{0.0, 0.4531, 0.0}
   \definecolor{XCodeKeyword}{rgb}{0.6641, 0.0508, 0.5664}
   \definecolor{XCodeString}{rgb}{0.7656, 0.1016, 0.0859}
   \lstset{
      language={#2}, basicstyle= \slshape \scriptsize \ttfamily,
      keywordstyle= \color{XCodeKeyword}, identifierstyle= \slshape \scriptsize,
      commentstyle= \color{XCodeComment},
      stringstyle=\ttfamily \color{XCodeString},
      showstringspaces=false,
      numbers=left,
      tabsize=4,
      title=\textit{#1},
      breaklines=true,
      showspaces=false,
      showtabs=false, frame=tb, framerule=0.5mm,
      aboveskip=5mm, belowskip=5mm,
   }
   \lstinputlisting{#1}
}

\newcommand \includeinput[1]{
   \lstdefinelanguage{psi}{
           morekeywords={geometry,label,wfn,refernce,subgroup,basis,docc,
                         print,do\_tei,ri\_basis,zmat,psi, reference,
                         df-mp2},
           sensitive=false,
           morecomment=[l]{\%}
   }
   \includesource{#1}{psi}
}

% Convenient macro to give clean formatting of input snippets
\DefineVerbatimEnvironment{Snippet}{Verbatim}{numbersep=2mm,frame=lines,framerule=0.8mm}
\DefineVerbatimEnvironment{smallSnippet}{Verbatim}{numbersep=2mm,frame=lines,framerule=0.8mm,fontsize=\scriptsize}