diff --git a/doc/user/GNUmakefile b/doc/user/GNUmakefile index 90150ab6eb..03e7a768a6 100644 --- a/doc/user/GNUmakefile +++ b/doc/user/GNUmakefile @@ -1,4 +1,4 @@ -# $Id: GNUmakefile,v 1.13 2000-02-04 02:38:01 edo Exp $ +# $Id: GNUmakefile,v 1.14 2000-02-04 21:44:57 edo Exp $ SOURCE = ack.tex execution.tex mcscf.tex sample.tex symex.tex \ basis.tex fourindex.tex scf.tex top-level.tex \ @@ -41,10 +41,13 @@ html_only: view: user.ps ghostview -bg white -fg black -bd black user.001.ps -pdf: $(SOURCE) - rm -f user.out - pdflatex user - pdflatex user +pdf: $(SOURCE) .IGNORE + rm -f user.out user.aux + pdflatex -interaction=nonstopmode user + pdflatex -interaction=nonstopmode user + pdflatex -interaction=nonstopmode user + +.IGNORE: clean: /bin/rm -f *.dvi *.ps *.toc *.aux *.log *~ diff --git a/doc/user/dplot.tex b/doc/user/dplot.tex index 67b98e3c66..1a0c86c9c4 100644 --- a/doc/user/dplot.tex +++ b/doc/user/dplot.tex @@ -8,10 +8,29 @@ This directive is used to obtain the plots of various types of electron densities (or orbitals) of the molecule. The electron density is calculated on a specified set of grid points using the molecular orbitals -from SCF or DFT calculation. An input file to the {\em Insight} -program is then generated. Different sub-directives are described below. +from SCF or DFT calculation. The output file is either in +\htmladdnormallink{MSI Insight II} +{http://www.msi.com/materials/insight/Insight2.html} contour format +(default) + or in the +\htmladdnormallink{Gaussian Cube}{http://www.gaussian.com/00000430.htm} +format. +Different sub-directives are described below. -\section{{\tt TITLE} --- Title for {\em Insight}} +\section{GAUSSIAN --- Gaussian Cube format} + +\begin{verbatim} + GAUSSIAN +\end{verbatim} + +A ouptfile is generate in Gaussian Cube format. +You can visualize this file using \htmladdnormallink{gOpenMol} +{http://www.csc.fi/~laaksone/gopenmol//help/gOpenMol_contour.html} +after converting the Gaussian Cube file with +\htmladdnormallink{gcube2plt} +{http://www.csc.fi/lul/chem/scarecrow/gcube2plt.c}. + +\section{TITLE --- Title for {\em Insight}} \begin{verbatim} TITLE @@ -21,7 +40,7 @@ program is then generated. Different sub-directives are described below. This sub-directive specifies a title line for the generated input to the {\em Insight} program. Only one line is allowed. -\section{{\tt LIMITXYZ} --- Plot limits} +\section{LIMITXYZ --- Plot limits} \begin{verbatim} LIMITXYZ [units ] @@ -37,7 +56,7 @@ along each direction. The known names for \verb+Units+ are -\section{{\tt SPIN} --- Density to be plotted} +\section{SPIN --- Density to be plotted} \begin{verbatim} SPIN @@ -50,7 +69,7 @@ $\alpha$ and $\beta$ electron densities. -\section{{\tt OUTPUT} --- Filename for {\em Insight}} +\section{OUTPUT --- Filename for {\em Insight}} \begin{verbatim} OUTPUT @@ -62,7 +81,7 @@ standard NWChem output. -\section{{\tt VECTORS} --- MO vector file name} +\section{VECTORS --- MO vector file name} \begin{verbatim} VECTORS [] @@ -75,7 +94,7 @@ files have to match. -\section{{\tt WHERE} --- Density evaluation} +\section{WHERE --- Density evaluation} \begin{verbatim} WHERE @@ -90,7 +109,7 @@ the position of the nuclei and written to the NWChem output) and \verb+g++\verb+n+ (both). -\section{{\tt ORBITAL} --- Orbital sub-space} +\section{ORBITAL --- Orbital sub-space} \begin{verbatim} ORBITALS [] diff --git a/doc/user/html.sty b/doc/user/html.sty deleted file mode 100644 index 70a65352a3..0000000000 --- a/doc/user/html.sty +++ /dev/null @@ -1,806 +0,0 @@ -% -% $Id: html.sty,v 1.1 2000-02-04 02:38:02 edo Exp $ -% LaTeX2HTML Version 96.2 : html.sty -% -% This file contains definitions of LaTeX commands which are -% processed in a special way by the translator. -% For example, there are commands for embedding external hypertext links, -% for cross-references between documents or for including raw HTML. -% This file includes the comments.sty file v2.0 by Victor Eijkhout -% In most cases these commands do nothing when processed by LaTeX. -% -% Place this file in a directory accessible to LaTeX (i.e., somewhere -% in the TEXINPUTS path.) -% -% NOTE: This file works with LaTeX 2.09 or (the newer) LaTeX2e. -% If you only have LaTeX 2.09, some complex LaTeX2HTML features -% like support for segmented documents are not available. - -% Changes: -% See the change log at end of file. - - -% Exit if the style file is already loaded -% (suggested by Lee Shombert -\ifx \htmlstyloaded\relax \endinput\else\let\htmlstyloaded\relax\fi -\makeatletter - -\newcommand{\latextohtml}{\LaTeX2\texttt{HTML}} - - -%%% LINKS TO EXTERNAL DOCUMENTS -% -% This can be used to provide links to arbitrary documents. -% The first argumment should be the text that is going to be -% highlighted and the second argument a URL. -% The hyperlink will appear as a hyperlink in the HTML -% document and as a footnote in the dvi or ps files. -% -\newcommand{\htmladdnormallinkfoot}[2]{#1\footnote{#2}} - - -% This is an alternative definition of the command above which -% will ignore the URL in the dvi or ps files. -\newcommand{\htmladdnormallink}[2]{#1} - - -% This command takes as argument a URL pointing to an image. -% The image will be embedded in the HTML document but will -% be ignored in the dvi and ps files. -% -\newcommand{\htmladdimg}[1]{} - - -%%% CROSS-REFERENCES BETWEEN (LOCAL OR REMOTE) DOCUMENTS -% -% This can be used to refer to symbolic labels in other Latex -% documents that have already been processed by the translator. -% The arguments should be: -% #1 : the URL to the directory containing the external document -% #2 : the path to the labels.pl file of the external document. -% If the external document lives on a remote machine then labels.pl -% must be copied on the local machine. -% -%e.g. \externallabels{http://cbl.leeds.ac.uk/nikos/WWW/doc/tex2html/latex2html} -% {/usr/cblelca/nikos/tmp/labels.pl} -% The arguments are ignored in the dvi and ps files. -% -\newcommand{\externallabels}[2]{} - - -% This complements the \externallabels command above. The argument -% should be a label defined in another latex document and will be -% ignored in the dvi and ps files. -% -\newcommand{\externalref}[1]{} - - -% Suggested by Uffe Engberg (http://www.brics.dk/~engberg/) -% This allows the same effect for citations in external bibliographies. -% An \externallabels command must be given, locating a labels.pl file -% which defines the location and keys used in the external .html file. -% -\newcommand{\externalcite}{\nocite} - - -%%% HTMLRULE -% This command adds a horizontal rule and is valid even within -% a figure caption. -% Here we introduce a stub for compatibility. -\newcommand{\htmlrule}{\protect\HTMLrule} -\newcommand{\HTMLrule}{\@ifstar\@htmlrule\@htmlrule} -\newcommand{\@htmlrule}[1]{} - -% This command adds information within the ... tag -% -\newcommand{\bodytext}[1]{} -\newcommand{\htmlbody}{} - - -%%% HYPERREF -% Suggested by Eric M. Carol -% Similar to \ref but accepts conditional text. -% The first argument is HTML text which will become ``hyperized'' -% (underlined). -% The second and third arguments are text which will appear only in the paper -% version (DVI file), enclosing the fourth argument which is a reference to a label. -% -%e.g. \hyperref{using the tracer}{using the tracer (see Section}{)}{trace} -% where there is a corresponding \label{trace} -% -\newcommand{\hyperref}{\hyperrefx[ref]} -\def\hyperrefx[#1]{{\def\next{#1}% - \def\tmp{ref}\ifx\next\tmp\aftergroup\hyperrefref - \else\def\tmp{pageref}\ifx\next\tmp\aftergroup\hyperpageref - \else\def\tmp{page}\ifx\next\tmp\aftergroup\hyperpageref - \else\def\tmp{noref}\ifx\next\tmp\aftergroup\hypernoref - \else\def\tmp{no}\ifx\next\tmp\aftergroup\hypernoref - \else\typeout{*** unknown option \next\space to hyperref ***}% - \fi\fi\fi\fi\fi}} -\newcommand{\hyperrefref}[4]{#2\ref{#4}#3} -\newcommand{\hyperpageref}[4]{#2\pageref{#4}#3} -\newcommand{\hypernoref}[3]{#2} - - -%%% HYPERCITE --- added by RRM -% Suggested by Stephen Simpson -% effects the same ideas as in \hyperref, but for citations. -% It does not allow an optional argument to the \cite, in LaTeX. -% -% \hypercite{}{}{}{} -% -% uses the pre/post-texts in LaTeX, with a \cite{} -% -% \hypercite[ext]{}{}{} -% -% uses the pre/post-texts in LaTeX, with a \nocite{} -% the actual reference comes from an \externallabels file. -% -\newcommand{\hypercite}{\hypercitex[int]} -\def\hypercitex[#1]{{\def\next{#1}% - \def\tmp{int}\ifx\next\tmp\aftergroup\hyperciteint - \else\def\tmp{cite}\ifx\next\tmp\aftergroup\hyperciteint - \else\def\tmp{ext}\ifx\next\tmp\aftergroup\hyperciteext - \else\def\tmp{nocite}\ifx\next\tmp\aftergroup\hyperciteext - \else\def\tmp{no}\ifx\next\tmp\aftergroup\hyperciteext - \else\typeout{*** unknown option \next\space to hypercite ***}% - \fi\fi\fi\fi\fi}} -\newcommand{\hyperciteint}[4]{#2{\def\tmp{#3}\def\emptyopt{}% - \ifx\tmp\emptyopt\cite{#4}\else\cite[#3]{#4}\fi}} -\newcommand{\hyperciteext}[3]{#2\nocite{#3}} - - - -%%% HTMLREF -% Reference in HTML version only. -% Mix between \htmladdnormallink and \hyperref. -% First arg is text for in both versions, second is label for use in HTML -% version. -\newcommand{\htmlref}[2]{#1} - -%%% HTMLCITE -% Reference in HTML version only. -% Mix between \htmladdnormallink and \hypercite. -% First arg is text for in both versions, second is citation for use in HTML -% version. -\newcommand{\htmlcite}[2]{#1} - - -%%% HTMLIMAGE -% This command can be used inside any environment that is converted -% into an inlined image (eg a "figure" environment) in order to change -% the way the image will be translated. The argument of \htmlimage -% is really a string of options separated by commas ie -% [scale=],[external],[thumbnail= -% The scale option allows control over the size of the final image. -% The ``external'' option will cause the image not to be inlined -% (images are inlined by default). External images will be accessible -% via a hypertext link. -% The ``thumbnail'' option will cause a small inlined image to be -% placed in the caption. The size of the thumbnail depends on the -% reduction factor. The use of the ``thumbnail'' option implies -% the ``external'' option. -% -% Example: -% \htmlimage{scale=1.5,external,thumbnail=0.2} -% will cause a small thumbnail image 1/5th of the original size to be -% placed in the final document, pointing to an external image 1.5 -% times bigger than the original. -% -\newcommand{\htmlimage}[1]{} - - -% \htmlborder causes a border to be placed around an image or table -% when the image is placed within a cell. -\newcommand{\htmlborder}[1]{} - -% Put \begin{makeimage}, \end{makeimage} around LaTeX to ensure its -% translation into an image. -% This shields sensitive text from being translated. -\newenvironment{makeimage}{}{} - - -%%% HTMLADDTONAVIGATION -% This command appends its argument to the buttons in the navigation -% panel. It is ignored by LaTeX. -% -% Example: -% \htmladdtonavigation{\htmladdnormallink -% {\htmladdimg{http://server/path/to/gif}} -% {http://server/path}} -\newcommand{\htmladdtonavigation}[1]{} - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% Comment.sty version 2.0, 19 June 1992 -% selectively in/exclude pieces of text: the user can define new -% comment versions, and each is controlled separately. -% This style can be used with plain TeX or LaTeX, and probably -% most other packages too. -% -% Examples of use in LaTeX and TeX follow \endinput -% -% Author -% Victor Eijkhout -% Department of Computer Science -% University Tennessee at Knoxville -% 104 Ayres Hall -% Knoxville, TN 37996 -% USA -% -% eijkhout@cs.utk.edu -% -% Usage: all text included in between -% \comment ... \endcomment -% or \begin{comment} ... \end{comment} -% is discarded. The closing command should appear on a line -% of its own. No starting spaces, nothing after it. -% This environment should work with arbitrary amounts -% of comment. -% -% Other 'comment' environments are defined by -% and are selected/deselected with -% \includecomment{versiona} -% \excludecoment{versionb} -% -% These environments are used as -% \versiona ... \endversiona -% or \begin{versiona} ... \end{versiona} -% with the closing command again on a line of its own. -% -% Basic approach: -% to comment something out, scoop up every line in verbatim mode -% as macro argument, then throw it away. -% For inclusions, both the opening and closing comands -% are defined as noop -% -% Changed \next to \html@next to prevent clashes with other sty files -% (mike@emn.fr) -% Changed \html@next to \htmlnext so the \makeatletter and -% \makeatother commands could be removed (they were causing other -% style files - changebar.sty - to crash) (nikos@cbl.leeds.ac.uk) -% Changed \htmlnext back to \html@next... - -\def\makeinnocent#1{\catcode`#1=12 } -\def\csarg#1#2{\expandafter#1\csname#2\endcsname} - -\def\ThrowAwayComment#1{\begingroup - \def\CurrentComment{#1}% - \let\do\makeinnocent \dospecials - \makeinnocent\^^L% and whatever other special cases - \endlinechar`\^^M \catcode`\^^M=12 \xComment} -{\catcode`\^^M=12 \endlinechar=-1 % - \gdef\xComment#1^^M{\def\test{#1}\edef\test{\meaning\test} - \csarg\ifx{PlainEnd\CurrentComment Test}\test - \let\html@next\endgroup - \else \csarg\ifx{LaLaEnd\CurrentComment Test}\test - \edef\html@next{\endgroup\noexpand\end{\CurrentComment}} - \else \csarg\ifx{LaInnEnd\CurrentComment Test}\test - \edef\html@next{\endgroup\noexpand\end{\CurrentComment}} - \else \let\html@next\xComment - \fi \fi \fi \html@next} -} - -\def\includecomment - #1{\expandafter\def\csname#1\endcsname{}% - \expandafter\def\csname end#1\endcsname{}} -\def\excludecomment - #1{\expandafter\def\csname#1\endcsname{\ThrowAwayComment{#1}}% - {\escapechar=-1\relax - \edef\tmp{\string\\end#1}% - \csarg\xdef{PlainEnd#1Test}{\meaning\tmp}% - \edef\tmp{\string\\end\string\{#1\string\}}% - \csarg\xdef{LaLaEnd#1Test}{\meaning\tmp}% - \edef\tmp{\string\\end \string\{#1\string\}}% - \csarg\xdef{LaInnEnd#1Test}{\meaning\tmp}% - }} - -\excludecomment{comment} -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% end Comment.sty -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% - - -%%% RAW HTML -% -% Enclose raw HTML between a \begin{rawhtml} and \end{rawhtml}. -% The html environment ignores its body -% -\excludecomment{rawhtml} - - -%%% HTML ONLY -% -% Enclose LaTeX constructs which will only appear in the -% HTML output and will be ignored by LaTeX with -% \begin{htmlonly} and \end{htmlonly} -% -\excludecomment{htmlonly} -% Shorter version -\newcommand{\html}[1]{} - -% for images.tex only -\excludecomment{imagesonly} - -%%% LaTeX ONLY -% Enclose LaTeX constructs which will only appear in the -% DVI output and will be ignored by latex2html with -%\begin{latexonly} and \end{latexonly} -% -\newenvironment{latexonly}{}{} -% Shorter version -\newcommand{\latex}[1]{#1} - - -%%% LaTeX or HTML -% Combination of \latex and \html. -% Say \latexhtml{this should be latex text}{this html text} -% -%\newcommand{\latexhtml}[2]{#1} -\long\def\latexhtml#1#2{#1} - - -%%% tracing the HTML conversions -% This alters the tracing-level within the processing -% performed by latex2html by adjusting $VERBOSITY -% (see latex2html.config for the appropriate values) -% -\newcommand{\htmltracing}[1]{} -\newcommand{\htmltracenv}[1]{} - - -%%% \strikeout for HTML only -% uses ... tags on the argument -% LaTeX just gobbles it up. -\newcommand{\strikeout}[1]{} - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -%%% JCL - stop input here if LaTeX2e is not present -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -\ifx\if@compatibility\undefined - %LaTeX209 - \makeatother\relax\expandafter\endinput -\fi -\if@compatibility - %LaTeX2e in LaTeX209 compatibility mode - \makeatother\relax\expandafter\endinput -\fi - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% -% Start providing LaTeX2e extension: -% This is currently: -% - additional optional argument for \htmladdimg -% - support for segmented documents -% - -\ProvidesPackage{html} - [1996/12/22 v1.1 hypertext commands for latex2html (nd, hws, rrm)] -%%%%MG - -% This command takes as argument a URL pointing to an image. -% The image will be embedded in the HTML document but will -% be ignored in the dvi and ps files. The optional argument -% denotes additional HTML tags. -% -% Example: \htmladdimg[ALT="portrait" ALIGN=CENTER]{portrait.gif} -% -\renewcommand{\htmladdimg}[2][]{} - -%%% HTMLRULE for LaTeX2e -% This command adds a horizontal rule and is valid even within -% a figure caption. -% -% This command is best used with LaTeX2e and HTML 3.2 support. -% It is like \hrule, but allows for options via key--value pairs -% as follows: \htmlrule[key1=value1, key2=value2, ...] . -% Use \htmlrule* to suppress the
tag. -% Eg. \htmlrule[left, 15, 5pt, "none", NOSHADE] produces -%
. -% Renew the necessary part. -\renewcommand{\@htmlrule}[1][all]{} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% -% renew some definitions to allow optional arguments -% -% The description of the options is missing, as yet. -% -\renewcommand{\latextohtml}{\textup{\LaTeX2\texttt{HTML}}} -\renewcommand{\htmladdnormallinkfoot}[3][]{#2\footnote{#3}} -\renewcommand{\htmladdnormallink}[3][]{#2} -\renewcommand{\htmlbody}[1][]{} -\renewcommand{\hyperref}[1][ref]{\hyperrefx[#1]} -\renewcommand{\hypercite}[1][int]{\hypercitex[#1]} -\renewcommand{\htmlref}[3][]{#2} -\renewcommand{\htmlcite}[1]{#1\htmlcitex} -\newcommand{\htmlcitex}[2][]{{\def\tmp{#1}\ifx\tmp\@empty\else~[#1]\fi}} -\renewcommand{\htmlimage}[2][]{} -\renewcommand{\htmlborder}[2][]{} - - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% -% HTML HTMLset HTMLsetenv -% -% These commands do nothing in LaTeX, but can be used to place -% HTML tags or set Perl variables during the LaTeX2HTML processing; -% They are intended for expert use only. - -\newcommand{\HTML}[2][]{} -\newcommand{\HTMLset}[3][]{} -\newcommand{\HTMLsetenv}[3][]{} - -%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% -% The following commands pertain to document segmentation, and -% were added by Herbert Swan (with help from -% Michel Goossens ): -% -% -% This command inputs internal latex2html tables so that large -% documents can to partitioned into smaller (more manageable) -% segments. -% -\newcommand{\internal}[2][internals]{} - -% -% Define a dummy stub \htmlhead{}. This command causes latex2html -% to define the title of the start of a new segment. It is not -% normally placed in the user's document. Rather, it is passed to -% latex2html via a .ptr file written by \segment. -% -\newcommand{\htmlhead}[3][]{} - -% In the LaTeX2HTML version this will eliminate the title line -% generated by a \segment command, but retains the title string -% for use in other places. -% -\newcommand{\htmlnohead}{} - - -% In the LaTeX2HTML version this put a URL into a tag -% within the ... portion of a document. -% -\newcommand{\htmlbase}[1]{} -% - -% -% The dummy command \endpreamble is needed by latex2html to -% mark the end of the preamble in document segments that do -% not contain a \begin{document} -% -\newcommand{\startdocument}{} - -% -% These do nothing in LaTeX but for LaTeX2HTML -% they mark where the table of child-links and info-page -% should be placed, when the user wants other than the default. -% The *-versions omit the preceding
tag. -% -\newcommand{\tableofchildlinks}{\@ifstar\@tochildlinks\@tochildlinks} -\newcommand{\@tochildlinks}{} - -\newcommand{\htmlinfo}{\@ifstar\@htmlinfo\@htmlinfo} -\newcommand{\@htmlinfo}{} - -% -% Allocate a new set of section counters, which will get incremented -% for "*" forms of sectioning commands, and for a few miscellaneous -% commands. -% - -\newcounter{lpart} -\newcounter{lchapter}[part] -\@ifundefined{chapter}{\newcounter{lsection}[part]}{\newcounter{lsection}[chapter]} -\newcounter{lsubsection}[section] -\newcounter{lsubsubsection}[subsection] -\newcounter{lparagraph}[subsubsection] -\newcounter{lsubparagraph}[paragraph] -\newcounter{lequation} - -% -% Redefine "*" forms of sectioning commands to increment their -% respective counters. -% -\let\Hpart=\part -\let\Hchapter=\chapter -\let\Hsection=\section -\let\Hsubsection=\subsection -\let\Hsubsubsection=\subsubsection -\let\Hparagraph=\paragraph -\let\Hsubparagraph=\subparagraph -\let\Hsubsubparagraph=\subsubparagraph - -\ifx\c@subparagraph\undefined - \newcounter{lsubsubparagraph}[lsubparagraph] -\else - \newcounter{lsubsubparagraph}[subparagraph] -\fi - -% -% The following definitions are specific to LaTeX2e: -% (They must be commented out for LaTeX 2.09) -% -\renewcommand{\part}{\@ifstar{\stepcounter{lpart}% - \bgroup\def\tmp{*}\H@part}{\bgroup\def\tmp{}\H@part}} -\newcommand{\H@part}[1][]{% - \expandafter\egroup\expandafter\Hpart\tmp} - -\ifx\Hchapter\relax\else\@ifundefined{chapter}{}{% - \def\chapter{\resetsections \@ifstar{\stepcounter{lchapter}% - \bgroup\def\tmp{*}\H@chapter}{\bgroup\def\tmp{}\H@chapter}}}\fi -\newcommand{\H@chapter}[1][]{% - \expandafter\egroup\expandafter\Hchapter\tmp} - -\renewcommand{\section}{\resetsubsections - \@ifstar{\stepcounter{lsection}\bgroup\def\tmp{*}% - \H@section}{\bgroup\def\tmp{}\H@section}} -\newcommand{\H@section}[1][]{% - \expandafter\egroup\expandafter\Hsection\tmp} - -\renewcommand{\subsection}{\resetsubsubsections - \@ifstar{\stepcounter{lsubsection}\bgroup\def\tmp{*}% - \H@subsection}{\bgroup\def\tmp{}\H@subsection}} -\newcommand{\H@subsection}[1][]{% - \expandafter\egroup\expandafter\Hsubsection\tmp} - -\renewcommand{\subsubsection}{\resetparagraphs - \@ifstar{\stepcounter{lsubsubsection}\bgroup\def\tmp{*}% - \H@subsubsection}{\bgroup\def\tmp{}\H@subsubsection}} -\newcommand{\H@subsubsection}[1][]{% - \expandafter\egroup\expandafter\Hsubsubsection\tmp} - -\renewcommand{\paragraph}{\resetsubparagraphs - \@ifstar{\stepcounter{lparagraph}\bgroup\def\tmp{*}% - \H@paragraph}{\bgroup\def\tmp{}\H@paragraph}} -\newcommand\H@paragraph[1][]{% - \expandafter\egroup\expandafter\Hparagraph\tmp} - -\renewcommand{\subparagraph}{\resetsubsubparagraphs - \@ifstar{\stepcounter{lsubparagraph}\bgroup\def\tmp{*}% - \H@subparagraph}{\bgroup\def\tmp{}\H@subparagraph}} -\newcommand\H@subparagraph[1][]{% - \expandafter\egroup\expandafter\Hsubparagraph\tmp} - -\ifx\Hsubsubparagraph\relax\else\@ifundefined{subsubparagraph}{}{% -\def\subsubparagraph{% - \@ifstar{\stepcounter{lsubsubparagraph}\bgroup\def\tmp{*}% - \H@subsubparagraph}{\bgroup\def\tmp{}\H@subsubparagraph}}}\fi -\newcommand\H@subsubparagraph[1][]{% - \expandafter\egroup\expandafter\Hsubsubparagraph\tmp} -% -\def\resetsections{\setcounter{section}{0}\setcounter{lsection}{0}% - \reset@dependents{section}\resetsubsections } -\def\resetsubsections{\setcounter{subsection}{0}\setcounter{lsubsection}{0}% - \reset@dependents{subsection}\resetsubsubsections } -\def\resetsubsubsections{\setcounter{subsubsection}{0}\setcounter{lsubsubsection}{0}% - \reset@dependents{subsubsection}\resetparagraphs } -% -\def\resetparagraphs{\setcounter{lparagraph}{0}\setcounter{lparagraph}{0}% - \reset@dependents{paragraph}\resetsubparagraphs } -\def\resetsubparagraphs{\ifx\c@subparagraph\undefined\else - \setcounter{subparagraph}{0}\fi \setcounter{lsubparagraph}{0}% - \reset@dependents{subparagraph}\resetsubsubparagraphs } -\def\resetsubsubparagraphs{\ifx\c@subsubparagraph\undefined\else - \setcounter{subsubparagraph}{0}\fi \setcounter{lsubsubparagraph}{0}} -% -\def\reset@dependents#1{\begingroup\let \@elt \@stpelt - \csname cl@#1\endcsname\endgroup} -% -% -% Define a helper macro to dump a single \secounter command to a file. -% -\newcommand{\DumpPtr}[2]{% -\count255=\arabic{#1}\def\dummy{dummy}\def\tmp{#2}% -\ifx\tmp\dummy\else\advance\count255 by \arabic{#2}\fi -\immediate\write\ptrfile{% -\noexpand\setcounter{#1}{\number\count255}}} - -% -% Define a helper macro to dump all counters to the file. -% The value for each counter will be the sum of the l-counter -% actual LaTeX section counter. -% Also dump an \htmlhead{section-command}{section title} command -% to the file. -% -\newwrite\ptrfile -\def\DumpCounters#1#2#3#4{% -\begingroup\let\protect=\noexpand -\immediate\openout\ptrfile = #1.ptr -\DumpPtr{part}{lpart}% -\ifx\Hchapter\relax\else\DumpPtr{chapter}{lchapter}\fi -\DumpPtr{section}{lsection}% -\DumpPtr{subsection}{lsubsection}% -\DumpPtr{subsubsection}{lsubsubsection}% -\DumpPtr{paragraph}{lparagraph}% -\DumpPtr{subparagraph}{lsubparagraph}% -\DumpPtr{equation}{lequation}% -\DumpPtr{footnote}{dummy}% -\def\tmp{#4}\ifx\tmp\@empty -\immediate\write\ptrfile{\noexpand\htmlhead{#2}{#3}}\else -\immediate\write\ptrfile{\noexpand\htmlhead[#4]{#2}{#3}}\fi -\dumpcitestatus \dumpcurrentcolor -\immediate\closeout\ptrfile -\endgroup } - - -%% interface to natbib.sty - -\def\dumpcitestatus{} -\def\loadcitestatus{\def\dumpcitestatus{% - \ifciteindex\immediate\write\ptrfile{\noexpand\citeindextrue}% - \else\immediate\write\ptrfile{\noexpand\citeindexfalse}\fi }% -} -\@ifpackageloaded{natbib}{\loadcitestatus}{% - \AtBeginDocument{\@ifpackageloaded{natbib}{\loadcitestatus}{}}} - - -%% interface to color.sty - -\def\dumpcurrentcolor{} -\def\loadsegmentcolors{% - \let\real@pagecolor=\pagecolor - \let\pagecolor\segmentpagecolor - \let\segmentcolor\color - \ifx\current@page@color\undefined \def\current@page@color{{}}\fi - \def\dumpcurrentcolor{\bgroup\def\@empty@{{}}% - \expandafter\def\expandafter\tmp\space####1@{\def\thiscol{####1}}% - \ifx\current@color\@empty@\def\thiscol{}\else - \expandafter\tmp\current@color @\fi - \immediate\write\ptrfile{\noexpand\segmentcolor{\thiscol}}% - \ifx\current@page@color\@empty@\def\thiscol{}\else - \expandafter\tmp\current@page@color @\fi - \immediate\write\ptrfile{\noexpand\segmentpagecolor{\thiscol}}% - \egroup}% - \global\let\loadsegmentcolors=\relax -} - -% These macros are needed within images.tex since this inputs -% the .ptr files for a segment, so that counters are -% colors are synchronised. -% -\newcommand{\segmentpagecolor}[1][]{% - \@ifpackageloaded{color}{\loadsegmentcolors\bgroup - \def\tmp{#1}\ifx\@empty\tmp\def\next{[]}\else\def\next{[#1]}\fi - \expandafter\segmentpagecolor@\next}% - {\@gobble}} -\def\segmentpagecolor@[#1]#2{\def\tmp{#1}\def\tmpB{#2}% - \ifx\tmpB\@empty\let\next=\egroup - \else - \let\realendgroup=\endgroup - \def\endgroup{\edef\next{\noexpand\realendgroup - \def\noexpand\current@page@color{\current@color}}\next}% - \ifx\tmp\@empty\real@pagecolor{#2}\def\model{}% - \else\real@pagecolor[#1]{#2}\def\model{[#1]}% - \fi - \edef\next{\egroup\def\noexpand\current@page@color{\current@page@color}% - \noexpand\real@pagecolor\model{#2}}% - \fi\next} -% -\newcommand{\segmentcolor}[2][named]{\@ifpackageloaded{color}% - {\loadsegmentcolors\segmentcolor[#1]{#2}}{}} - -\@ifpackageloaded{color}{\loadsegmentcolors}{\let\real@pagecolor=\@gobble - \AtBeginDocument{\@ifpackageloaded{color}{\loadsegmentcolors}{}}} - - -% Define the \segment[align]{file}{section-command}{section-title} command, -% and its helper macros. This command does four things: -% 1) Begins a new LaTeX section; -% 2) Writes a list of section counters to file.ptr, each -% of which represents the sum of the LaTeX section -% counters, and the l-counters, defined above; -% 3) Write an \htmlhead{section-title} command to file.ptr; -% 4) Inputs file.tex. - - -\def\segment{\@ifstar{\@@htmls}{\@@html}} -\newcommand{\@@htmls}[1][]{\@@htmlsx{#1}} -\newcommand{\@@html}[1][]{\@@htmlx{#1}} -\def\@@htmlsx#1#2#3#4{\csname #3\endcsname* {#4}% - \DumpCounters{#2}{#3*}{#4}{#1}\input{#2}} -\def\@@htmlx#1#2#3#4{\csname #3\endcsname {#4}% - \DumpCounters{#2}{#3}{#4}{#1}\input{#2}} - -\makeatother -\endinput - - -% Modifications: -% -% (The listing of Initiales see Changes) - -% $Log: not supported by cvs2svn $ -% Revision 1.2 1997/07/10 06:16:42 RRM -% LaTeX styles, used in the v97.1 manual -% -% Revision 1.17 1997/07/08 11:23:39 RRM -% include value of footnote counter in .ptr files for segments -% -% Revision 1.16 1997/07/03 08:56:34 RRM -% use \textup within the \latextohtml macro -% -% Revision 1.15 1997/06/15 10:24:58 RRM -% new command \htmltracenv as environment-ordered \htmltracing -% -% Revision 1.14 1997/06/06 10:30:37 RRM -% - new command: \htmlborder puts environment into a
cell -% with a border of specified width, + other attributes. -% - new commands: \HTML for setting arbitrary HTML tags, with attributes -% \HTMLset for setting Perl variables, while processing -% \HTMLsetenv same as \HTMLset , but it gets processed -% as if it were an environment. -% - new command: \latextohtml --- to set the LaTeX2HTML name/logo -% - fixed some remaining problems with \segmentcolor & \segmentpagecolor -% -% Revision 1.13 1997/05/19 13:55:46 RRM -% alterations and extra options to \hypercite -% -% Revision 1.12 1997/05/09 12:28:39 RRM -% - Added the optional argument to \htmlhead, also in \DumpCounters -% - Implemented \HTMLset as a no-op in LaTeX. -% - Fixed a bug in accessing the page@color settings. -% -% Revision 1.11 1997/03/26 09:32:40 RRM -% - Implements LaTeX versions of \externalcite and \hypercite commands. -% Thanks to Uffe Engberg and Stephen Simpson for the suggestions. -% -% Revision 1.10 1997/03/06 07:37:58 RRM -% Added the \htmltracing command, for altering $VERBOSITY . -% -% Revision 1.9 1997/02/17 02:26:26 RRM -% - changes to counter handling (RRM) -% - shuffled around some definitions -% - changed \htmlrule of 209 mode -% -% Revision 1.8 1997/01/26 09:04:12 RRM -% RRM: added optional argument to sectioning commands -% \htmlbase sets the tag -% \htmlinfo and \htmlinfo* allow the document info to be positioned -% -% Revision 1.7 1997/01/03 12:15:44 L2HADMIN -% % - fixes to the color and natbib interfaces -% % - extended usage of \hyperref, via an optional argument. -% % - extended use comment environments to allow shifting expansions -% % e.g. within \multicolumn (`bug' reported by Luc De Coninck). -% % - allow optional argument to: \htmlimage, \htmlhead, -% % \htmladdimg, \htmladdnormallink, \htmladdnormallinkfoot -% % - added new commands: \htmlbody, \htmlnohead -% % - added new command: \tableofchildlinks -% -% Revision 1.6 1996/12/25 03:04:54 JCL -% added patches to segment feature from Martin Wilck -% -% Revision 1.5 1996/12/23 01:48:06 JCL -% o introduced the environment makeimage, which may be used to force -% LaTeX2HTML to generate an image from the contents. -% There's no magic, all what we have now is a defined empty environment -% which LaTeX2HTML will not recognize and thus pass it to images.tex. -% o provided \protect to the \htmlrule commands to allow for usage -% within captions. -% -% Revision 1.4 1996/12/21 19:59:22 JCL -% - shuffled some entries -% - added \latexhtml command -% -% Revision 1.3 1996/12/21 12:22:59 JCL -% removed duplicate \htmlrule, changed \htmlrule back not to create a \hrule -% to allow occurrence in caption -% -% Revision 1.2 1996/12/20 04:03:41 JCL -% changed occurrence of \makeatletter, \makeatother -% added new \htmlrule command both for the LaTeX2.09 and LaTeX2e -% sections -% -% -% jcl 30-SEP-96 -% - Stuck the commands commonly used by both LaTeX versions to the top, -% added a check which stops input or reads further if the document -% makes use of LaTeX2e. -% - Introduced rrm's \dumpcurrentcolor and \bodytext -% hws 31-JAN-96 - Added support for document segmentation -% hws 10-OCT-95 - Added \htmlrule command -% jz 22-APR-94 - Added support for htmlref -% nd - Created diff --git a/doc/user/user.tex b/doc/user/user.tex index 0e735484c8..299e45f61c 100644 --- a/doc/user/user.tex +++ b/doc/user/user.tex @@ -1,4 +1,4 @@ -% $Id: user.tex,v 1.39 2000-02-04 02:38:04 edo Exp $ +% $Id: user.tex,v 1.40 2000-02-04 21:44:58 edo Exp $ %\documentstyle[dvilj,ge,12pt,fleqn]{book} \documentclass[12pt,fleqn]{book} @@ -15,8 +15,10 @@ \usepackage[pdftex]{hyperref} %\usepackage[T1]{fontenc} \usepackage{times,latexsym,mathptm} +\pdfcompresslevel=8 \else \usepackage[dvips]{graphicx} +%\usepackage{times,latexsym,mathptm} \fi \setlength{\parskip}{6pt} @@ -27,9 +29,7 @@ \newcommand{\angstroms}{Angstr{\o}ms} -%\pdfcompresslevel=8 \begin{document} -%\DeclareGraphicsExtensions{.pdf} \input{titlepage} \chapter*{\center DISCLAIMER} @@ -150,9 +150,10 @@ \chapter{Running NWChem} \input{execution} - -%\pdfcatalog{ % Catalog dictionary of PDF output. -% /PageMode /UseOutlines +\ifpdf +\pdfcatalog{ % Catalog dictionary of PDF output. + /PageMode /UseOutlines %%%% /URI (http://www.fi.muni.cz/) -%} openaction goto page 1 {/Fit} +} openaction goto page 1 {/Fit} +\fi \end{document}