From 885b31ff66a79d7d55b1f6322310c6a9cbc49e9a Mon Sep 17 00:00:00 2001
From: Karl Berry <karl@freefriends.org>
Date: Thu, 31 Oct 2019 22:22:27 +0000
Subject: modiagram (31oct19)

git-svn-id: svn://tug.org/texlive/trunk@52589 c570f23f-e606-0410-a88d-b1316a301751
---
 .../doc/latex/modiagram/modiagram_en.tex           | 325 +++++++++++----------
 1 file changed, 166 insertions(+), 159 deletions(-)

(limited to 'Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex')

diff --git a/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex b/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
index 3d5cc900ed7..049f7a0da06 100644
--- a/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
+++ b/Master/texmf-dist/doc/latex/modiagram/modiagram_en.tex
@@ -13,7 +13,7 @@
 % If you have any ideas, questions, suggestions or bugs to report, please
 % feel free to contact me.
 % --------------------------------------------------------------------------
-% Copyright 2011--2015 Clemens Niederberger
+% Copyright 2011--2019 Clemens Niederberger
 %
 % This work may be distributed and/or modified under the
 % conditions of the LaTeX Project Public License, either version 1.3
@@ -45,9 +45,9 @@
     connect,    
     EnergyAxis,    
     molecule,
-    MOsetup
+    setmodiagram
   } ,
-  add-envs = { MOdiagram } ,
+  add-envs = { modiagram } ,
   add-silent-cmds = {
     ch,
     draw,
@@ -58,17 +58,19 @@
     chemSigma
   } ,
   abstract = {%
-    \begin{MOdiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names]
+    \begin{modiagram}[style=fancy,distance=7cm,AO-width=15pt,labels,names]
       \atom[N]{left}{ 2p = {0;up,up,up} }
       \atom[O]{right}{ 2p = {2;pair,up,up} }
       \molecule[NO]{
         2pMO = {1.8,.4;pair,pair,pair,up},
         color = { 2piy*=red }
       }
-     \end{MOdiagram}
+     \end{modiagram}
   }
 }
 
+\newpackagename\modiag{modiagram}
+
 \defbibheading{bibliography}{\addsec{References}}
 
 \usepackage{booktabs}
@@ -83,9 +85,14 @@
   long  = molecular orbital
 }
 
-\expandafter\def\csname libertine@figurestyle\endcsname{LF}
-\usepackage[libertine]{newtxmath}
-\expandafter\def\csname libertine@figurestyle\endcsname{OsF}
+\makeatletter
+\def\libertine@figurestyle{LF}
+\RequirePackage{amsmath}
+\undef\lvert \undef\lVert
+\undef\rvert \undef\rVert
+\RequirePackage[libertine]{newtxmath}
+\def\libertine@figurestyle{OsF}
+\makeatother
 
 \usepackage{chemmacros,chemformula}
 \chemsetup{
@@ -98,11 +105,11 @@
   {%
     \begingroup
       \IfNoValueTF{#1}
-        {\MOsetup{ style=square,AO-width=8pt }}%
-        {\MOsetup{ style=square,AO-width=8pt , #1 }}%
-      \begin{MOdiagram}
+        {\setmodiagram{ style=square,AO-width=8pt }}%
+        {\setmodiagram{ style=square,AO-width=8pt , #1 }}%
+      \begin{modiagram}
         \AO{s}{0;#2}
-      \end{MOdiagram}%
+      \end{modiagram}%
     \endgroup
   }
 
@@ -113,7 +120,7 @@
 \section{Licence, Requirements}
 \license
 
-\modiagram\ uses \bnd{l3kernel}~\cite{bnd:l3kernel} and
+\modiag\ uses \bnd{l3kernel}~\cite{bnd:l3kernel} and
 \bnd{l3packages}~\cite{bnd:l3packages}. It also uses \TikZ~\cite{pkg:pgf} and
 the package \pkg{chemgreek}~\cite{pkg:chemgreek} bundle.  Additionally the
 \TikZ\ libraries \code{calc} and \code{arrows} are loaded.  Knowledge of
@@ -133,14 +140,14 @@ question
   Otherwise, I think I'll have a go at it in \TikZ.
 \end{cnltxquote}
 The problem was solved using \TikZ, since no package existed for that purpose.
-For one thing \modiagram\ is intended to fill this gap. I also found it very
+For one thing \modiag\ is intended to fill this gap. I also found it very
 tedious, to make all this copying and pasting when I needed a second, third,
-\ldots\ diagram. \modiagram\ took care of that.
+\ldots\ diagram. \modiag\ took care of that.
 
 
 \section{Main Commands}
 All molecular orbital (MO) diagrams are created using the environment
-\env{MOdiagram}{}.
+\env{modiagram}{}.
 
 \subsection{The \cs*{atom} Command}
 \begin{commands}
@@ -152,13 +159,13 @@ All molecular orbital (MO) diagrams are created using the environment
 
 Let's take a look at an example:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{right}{
       1s = {  0; pair} ,
       2s = {  1; pair} ,
       2p = {1.5; up, down }
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 As you can see, the argument \meta{AO-spec} is essential to create the actual
@@ -180,20 +187,20 @@ the \ac{AO} vertically by \meta{rel-energy} \si{\centi\metre}.
 The argument \meta{left}/\meta{right} is important, when p~orbitals are used.
 For instance compare the following example to the one before:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left}{
       1s = {  0; pair} ,
       2s = {  1; pair} ,
       2p = {1.5; up, down }
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 When both variants are used one can also see, that the right atom is shifted to
 the right (hence the naming). The right atom is shifted by \SI{4}{\centi\metre}
 per default and can be adjusted individually, see page~\pageref{option:distance}.
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left}{
       1s = {  0; pair} ,
       2s = {  1; pair} ,
@@ -204,7 +211,7 @@ per default and can be adjusted individually, see page~\pageref{option:distance}
       2s = {  1; pair} ,
       2p = {1.5; up, down }
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 With the command \cs{molecule} (section~\ref{ssec:molecule}) the reason for the
 shift becomes clear.
@@ -212,23 +219,23 @@ shift becomes clear.
 Any of the arguments for the \ac{AO} can be left empty or be omitted.
 \begin{example}[side-by-side]
   Without argument: default height, full:\par
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left}{1s, 2s, 2p}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   empty argument: default height, empty:\par
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left}{1s=, 2s=, 2p=}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   using some values:\par
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left}{1s, 2s=1, 2p={;,up} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsection{The \cs*{molecule} Command}\label{ssec:molecule}
@@ -240,11 +247,11 @@ Any of the arguments for the \ac{AO} can be left empty or be omitted.
 
 An example first:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {  0; up } }
     \atom{right}{ 1s = {  0; up } }
     \molecule { 1sMO = {.75; pair } }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 The command \cs{molecule} connects the \acp{AO} with the bonding and
 anti-bondung \acp{MO}.  \cs{molecule} can only be used \emph{after} one has
@@ -269,11 +276,11 @@ The argument \meta{MO-spec} accepts a comma separated list of key/value pairs:
 Obviously the regarding \acp{AO} must have been set in order to connect them.
 This for example won't work:
 \begin{sourcecode}
-  \begin{MOdiagram} 
+  \begin{modiagram} 
     \atom{left} { 1s = 0 }
     \atom{right}{ 1s = 0 }
     \molecule { 2sMO = .75 }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{sourcecode}
 The value used in \meta{energy gain} determines how many \si{\centi\metre} the
 bonding \ac{MO} lies below the lower \ac{AO} or how many \si{\centi\metre} the
@@ -281,52 +288,52 @@ anti-bondung \ac{MO} lies above the higher \ac{AO}.
 
 \begin{example}[side-by-side]
   same level:\par
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {  0; up } }
     \atom{right}{ 1s = {  0; up } }
     \molecule { 1sMO = {.75; pair } }
-  \end{MOdiagram}
+  \end{modiagram}
 
   different levels:\par
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {  0; up } }
     \atom{right}{ 1s = {  1; up } }
     \molecule { 1sMO = {.25; pair } }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 If you specify \meta{energy loss} you can create non-symmetrical splittings.
 Then, the first value (\meta{energy gain}) is used for the bonding \ac{MO} and
 the second value (\meta{energy loss}) is used for the anti-bonding \ac{MO}.
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {  0; up } }
     \atom{right}{ 1s = {  0; up } }
     \molecule { 1sMO = {.75/.25; pair } }
-  \end{MOdiagram}
+  \end{modiagram}
 
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {  0; up } }
     \atom{right}{ 1s = {  1; up } }
     \molecule { 1sMO = {.25/.75; pair } }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 Please be aware, that you have to specify \emph{two} such values or pairs with
 \option{2pMO}: the splitting of the \chemsigma\ orbitals and the splitting of
 the \chempi\ orbitals.
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 2p = { 0; up, up } }
     \atom{right}{ 2p = { 1; up, up } }
     \molecule { 2pMO = { 1.5, .75; pair, up, up } } 
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 The complete \ac{MO} diagram for triplett dioxygen now could look something
 like that:
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left}{
       1s, 2s, 2p = {;pair,up,up}
     }
@@ -336,7 +343,7 @@ like that:
     \molecule{
       1sMO, 2sMO, 2pMO = {;pair,pair,pair,up,up}
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsection{The Naming Scheme}\label{Namensgebung}
@@ -344,7 +351,7 @@ Since one wants to be able to put labels to the orbitals and since they are
 nodes in a \env*{tikzpicture}, the internal naming scheme is important.  It
 closely follows the function:
 \begin{center}
-  \begin{MOdiagram}[
+  \begin{modiagram}[
     distance = 6cm,
     AO-width = 20pt,
     labels-fs = \ttfamily\footnotesize,
@@ -391,13 +398,13 @@ closely follows the function:
        2piz*    = {2piz*}
      }
    }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{center}
 
 With these names it is possible to reference the orbitals with the known \TikZ
 commands:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = 0 }
     \atom{right}{ 1s = 0 }
     \molecule { 1sMO = .75 }
@@ -405,11 +412,11 @@ commands:
       (1sigma.center) -- (1sigma*.center) ;
     \draw[red]
       (1sigma*) ++ (2cm,.5cm) node {splitting} ;
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = 0 }
     \atom{right}{ 1s = 0 }
     \molecule { 1sMO = .75 }
@@ -417,7 +424,7 @@ commands:
       (1sigma*) circle (8pt);
     \draw[<-,shorten <=8pt,shorten >=15pt,blue]
       (1sigma*) --++(2,1) node {anti-bonding MO};
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsection{Placing AOs and MOs Arbitrarily}\label{ssec:AO_MO_irgendwo}
@@ -428,7 +435,7 @@ anti-bonding combination of two p orbitals of Flourine with one p orbital of
 Xenon:
 
 \begin{center}
-  \begin{MOdiagram}[names]
+  \begin{modiagram}[names]
     \atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{F}]{left}{
       1s=.2;up,up-el-pos={1sleft=.5}
     }
@@ -440,7 +447,7 @@ Xenon:
     \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
     \node[above] at (AO2.90) {\footnotesize non-bonding};
     \node[above] at (1sigma*.90) {\footnotesize anti-bonding};
-  \end{MOdiagram}
+  \end{modiagram}
 \end{center}
 
 To create diagrams like this there is the following command, which draws a single
@@ -459,10 +466,10 @@ To create diagrams like this there is the following command, which draws a singl
 
 Depending on the \meta{type} one s or three p orbitals are drawn.
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \AO{s}{0;}
     \AO(-20pt){p}{1;pair,up,down}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 If one wants to place such an \ac{AO} at the position of an atom, one has to
@@ -475,21 +482,21 @@ section~\ref{orbital-positionen}):\label{xshift}
 \end{itemize}
 
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} {1s=0}
     \atom{right}{1s=0}
     \molecule {1sMO=1}
     \AO(1cm){s}{2}
     \AO(3cm){s}{2}
     \AO(5cm){s}{2}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 Within the p orbitals there is an additional shift by \SI{20}{pt} per orbital.
 This is equivalent to a double shift by the length \code{AO-width} (see
 section~\ref{option:AO-width}):
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} {2p=0}
     \atom{right}{2p=0}
     % above the left atom:
@@ -500,26 +507,26 @@ section~\ref{option:AO-width}):
     \AO(1cm)     {s}{ .5}
     \AO(5cm+20pt){s}{  1;up}
     \AO(5cm+40pt){s}{1.5;down}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 The \acp{AO} created with \cs{AO} also can be connected.  For this you can use
 the \TikZ\ command \cs*{draw}, of course.  You can use the predefined node
 names\ldots
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \AO{s}{0} \AO(2cm){s}{1}
     \AO{s}{2} \AO(2cm){s}{1.5}
     \draw[red] (AO1.0) -- (AO2.180) (AO3.0) -- (AO4.180);
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 \ldots\ or use own node names
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \AO[a]{s}{0} \AO[b](2cm){s}{1}
     \AO[c]{s}{2} \AO[d](2cm){s}{1.5}
     \draw[red] (a.0) -- (b.180) (c.0) -- (d.180);
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 The predefined names are \code{AO1}, \code{AO2} \etc for the type \code{s} and
@@ -527,15 +534,15 @@ The predefined names are \code{AO1}, \code{AO2} \etc for the type \code{s} and
 \code{p}.  Nodes of the type \code{p} get an \code{x}, \code{y} or \code{z} if
 you specify your own name, too.
 \begin{example}
-  \begin{MOdiagram}
+  \begin{modiagram}
     \AO{p}{0}
     \draw[<-,shorten >=5pt] (AO1y.-90) -- ++ (.5,-1) node {y};
-   \end{MOdiagram}
+   \end{modiagram}
   and
-  \begin{MOdiagram}
+  \begin{modiagram}
     \AO[A]{p}{0}
     \draw[<-,shorten >=5pt] (Ay.-90) -- ++ (.5,-1) node {y};
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 However, if you want the lines to be drawn in the same style as the ones
@@ -549,11 +556,11 @@ created by \cs{molecule}\footnote{which can be customized, see
 This command expects a comma separated list of node name pairs that are to be
 connected. The names have to be connected with a \code{\&}:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \AO{s}{0;} \AO(2cm){s}{1;}
     \AO{s}{2;} \AO(2cm){s}{1.5;}
     \connect{ AO1 & AO2, AO3 & AO4 }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 Some things still need to be said: \cs{connect} adds the anchor \code{east} to
@@ -574,7 +581,7 @@ depending on the values of \meta{distance} (\meta{dist}) and \meta{AO-width}
 (\meta{AO}). In sections~\ref{option:distance} and \ref{option:AO-width} these
 lengths and how they can be changed are discussed.
 \begin{center}
-  \begin{MOdiagram}[
+  \begin{modiagram}[
     AO-width = 22pt ,
     labels-fs = \ttfamily\tiny ,
     labels-style = {text width=40pt,align=center,yshift=11pt}]
@@ -617,7 +624,7 @@ lengths and how they can be changed are discussed.
        2piz*    = {.5*\meta{dist} + 1cm + \meta{AO}}
      }
    }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{center}
 
 \subsection{Default Values}
@@ -663,23 +670,23 @@ it needs a value for \meta{energy}, though.
 
 Compare these examples:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s={0;pair} }
     \atom{right}{ 1s }
-  \end{MOdiagram}
+  \end{modiagram}
 
   \hrulefill
  
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left}{ 1s=1 }
     \atom{right}{ 1s= }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \section{Customization}
 The options of the section~\ref{ssec:umgebungs_optionen} can be set global as
 package option, \ie, with \cs*{usepackage}\oarg{options}\Marg{modiagram}, or
-via the setup command \cs{MOsetup}\marg{options}.
+via the setup command \cs{setmodiagram}\marg{options}.
 
 \subsection{Environment Options}\label{ssec:umgebungs_optionen}
 There are some options with which the layout of the \ac{MO} diagrams can be
@@ -728,9 +735,9 @@ changed:
 They all are discussed in the following sections.  If they're used as options
 for the environment, they're set locally and only change that environment.
 \begin{sourcecode}
-  \begin{MOdiagram}[options]
+  \begin{modiagram}[options]
     ...
-  \end{MOdiagram}
+  \end{modiagram}
 \end{sourcecode}
 
 \subsubsection{Option \option*{style}}\label{option:style}
@@ -746,47 +753,47 @@ There are five different styles which can be chosen.
 Let's take the \ac{MO} diagram of \ch{H2} to illustrate the different styles:
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[style=plain]% default
+  \begin{modiagram}[style=plain]% default
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[style=square]
+  \begin{modiagram}[style=square]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[style=circle]
+  \begin{modiagram}[style=circle]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[style=round]
+  \begin{modiagram}[style=round]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[style=fancy]
+  \begin{modiagram}[style=fancy]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Option \option*{distance}}\label{option:distance}
@@ -798,11 +805,11 @@ length can be adjusted. This will change the position of the right atom to
 section~\ref{orbital-positionen}.
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[distance=6cm]
+  \begin{modiagram}[distance=6cm]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Option \option*{AO-width}}\label{option:AO-width}
@@ -811,20 +818,20 @@ orbital displayed with the \code{plain} style. It's default value is
 \SI{10}{pt}.
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[AO-width=15pt]
+  \begin{modiagram}[AO-width=15pt]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[style=fancy,AO-width=15pt]
+  \begin{modiagram}[style=fancy,AO-width=15pt]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 By changing the value of \option{AO-width} the positions of the p and the
 \chempi\ orbitals also change, see section~\ref{orbital-positionen}.
@@ -841,29 +848,29 @@ the arrows and \code{1} \emph{full} distance (with respect to the length
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[el-sep=.2]% default
+  \begin{modiagram}[el-sep=.2]% default
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[el-sep=0]
+  \begin{modiagram}[el-sep=0]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
   % use package `chemmacros'
-   \begin{MOdiagram}[el-sep=1]
+   \begin{modiagram}[el-sep=1]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 The options \key{up-el-pos}{<num>} and \key{down-el-pos}{<num>} can be used
@@ -873,29 +880,29 @@ means \emph{on the left} and \code{1} means \emph{on the right}.
 
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[up-el-pos=.4,down-el-pos=.6]% default
+  \begin{modiagram}[up-el-pos=.4,down-el-pos=.6]% default
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[up-el-pos=.333,down-el-pos=.667]
+  \begin{modiagram}[up-el-pos=.333,down-el-pos=.667]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[up-el-pos=.7,down-el-pos=.3]
+  \begin{modiagram}[up-el-pos=.7,down-el-pos=.3]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Option \option*{lines}}\label{option:lines}
@@ -903,11 +910,11 @@ The option \option{lines} can be used to modify the \TikZ\ style of the
 connecting lines:
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[lines={gray,thin}]
+  \begin{modiagram}[lines={gray,thin}]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Option \option*{names}}\label{option:names}
@@ -916,11 +923,11 @@ provided you have used the optional \meta{name} argument of \cs{atom} and/or
 \cs{molecule}.
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[names]
+  \begin{modiagram}[names]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Options \option*{names-style} and \option*{names-style-add}}\label{option:names_style}
@@ -930,11 +937,11 @@ of the molecule. By default this setting is used:
   for Version 2.10'' p.\,183 section 16.4.4 (pgfmanual.pdf) for the meaning}.
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[names,names-style={draw=blue}]
+  \begin{modiagram}[names,names-style={draw=blue}]
     \atom[p]{left} { 1s = {;up} }
     \atom[b]{right}{ 1s = {;up} }
     \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 With this the default setting is overwritten. As you can see it destroys the
@@ -942,37 +949,37 @@ vertical alignment of the nodes. In order to avoid that you can for example
 specify \code{text height} and \code{text depth} yourself \ldots
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}]
+  \begin{modiagram}[names,names-style={text height=1.5ex, text depth=.25ex, draw=blue}]
     \atom[p]{left} { 1s = {;up} }
     \atom[b]{right}{ 1s = {;up} }
     \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \ldots, add the \code{anchor} again \ldots
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[names,names-style={anchor=base, draw=blue}]
+  \begin{modiagram}[names,names-style={anchor=base, draw=blue}]
     \atom[p]{left} { 1s = {;up} }
     \atom[b]{right}{ 1s = {;up} }
     \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \ldots\ or use the option \key{names-style-add}. It doesn't overwrite the
 current setting but appends the new declaration:
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[names,names-style-add={draw=blue}]
+  \begin{modiagram}[names,names-style-add={draw=blue}]
     \atom[p]{left} { 1s = {;up} }
     \atom[b]{right}{ 1s = {;up} }
     \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}
   % use package `chemmacros'
-  \MOsetup{
+  \setmodiagram{
     names,
     names-style = {
       text height = 2.5ex,
@@ -981,16 +988,16 @@ current setting but appends the new declaration:
       rounded corners
     }
   }
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom[p]{left} { 1s = {;up} }
     \atom[b]{right}{ 1s = {;up} }
     \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
-  \begin{MOdiagram}[names-style-add={fill=blue!20}]
+  \end{modiagram}
+  \begin{modiagram}[names-style-add={fill=blue!20}]
     \atom[p]{left} { 1s = {;up} }
     \atom[b]{right}{ 1s = {;up} }
     \molecule[\ch{X2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Option \option*{labels}}\label{option:labels}
@@ -998,11 +1005,11 @@ If you use the option \option{labels} predefined labels are written below the
 orbitals.  These labels can be changed, see section~\ref{sec:key:label}.
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[labels]
+  \begin{modiagram}[labels]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Option \option*{labels-fs}}\label{option:labels-fs}
@@ -1010,21 +1017,21 @@ Labels are set with the font size \cs*{small}.  If you want to change that you
 can use the option \option{labels-fs}.
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[labels,labels-fs=\footnotesize]
+  \begin{modiagram}[labels,labels-fs=\footnotesize]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 This also allows you to change the font style or font shape of the labels.
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[labels,labels-fs=\sffamily\footnotesize]
+  \begin{modiagram}[labels,labels-fs=\sffamily\footnotesize]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{Option \option*{labels-style}}\label{option:labels-style}
@@ -1032,11 +1039,11 @@ The option \option{labels-style} changes the \TikZ\ style of the nodes within
 which the labels are written.
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[labels,labels-style={blue,yshift=4pt}]
+  \begin{modiagram}[labels,labels-style={blue,yshift=4pt}]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{ 1sMO = {.75;pair} }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsection{\cs*{atom} and \cs*{molecule} Specific Customizations}
@@ -1049,18 +1056,18 @@ key/value list.  The names mentioned in section~\ref{Namensgebung} are used as
 keys to specify the \ac{AO} that you want to label.
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[labels-fs=\footnotesize]
+  \begin{modiagram}[labels-fs=\footnotesize]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{
       1sMO  = {.75;pair},
       label = { 1sigma = {bonding MO} }
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
-  \begin{MOdiagram}[style=square,distance=6cm]
+  \begin{modiagram}[style=square,distance=6cm]
     \atom{left} { 1s = {;up} }
     \atom{right}{ 1s = {;up} }
     \molecule{
@@ -1072,21 +1079,21 @@ keys to specify the \ac{AO} that you want to label.
     }
     \node[right] at (1sigma.-45) {bonding};
     \node[right] at (1sigma*.45) {anti-bonding};
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 If the option is used together with the \option{labels} option
 (page~\pageref{option:labels}) single labels are overwritten:
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[labels]
+  \begin{modiagram}[labels]
     \atom[H]{left} { 1s = {;up} }
     \atom[H]{right}{ 1s = {;up} }
     \molecule[\ch{H2}]{
       1sMO  = {.75;pair},
       label = { 1sigma = \textcolor{red}{??} }
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{The \option*{color} Key}\label{sec:key:color}
@@ -1094,7 +1101,7 @@ Analogous to the \option{label} key the \option{color} key can be used to
 display coloured electrons:
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}[labels-fs=\footnotesize]
+  \begin{modiagram}[labels-fs=\footnotesize]
     \atom[H]{left}{
       1s, color = { 1sleft = blue }
     }
@@ -1106,7 +1113,7 @@ display coloured electrons:
       label = { 1sigma = {bonding MO} },
       color = { 1sigma = green, 1sigma* = cyan }
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} keys}\label{sec:key:electrons}
@@ -1116,7 +1123,7 @@ You need to use values between \code{0} and \code{1}, also see
 section~\ref{option:electrons}.
 \begin{example}[side-by-side]
   % use package `chemmacros'
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom[H]{left}{
       1s        = {;up},
       up-el-pos = { 1sleft=.5 }
@@ -1127,7 +1134,7 @@ section~\ref{option:electrons}.
       up-el-pos   = { 1sigma=.15 } ,
       down-el-pos = { 1sigma=.85 }
     }
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsection{\cs*{AO} Specific Customizations}\label{ssec:AO_anpassen}
@@ -1138,10 +1145,10 @@ The key \option{label}\Oarg{\meta{x}/\meta{y}/\meta{z}} allows you to put a
 label to the \ac{AO}/\ac{MO}.  If you use the type \code{p} you can specify
 the orbital you want to label in square brackets:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}[style=square]
+  \begin{modiagram}[style=square]
     \AO{s}[label={s orbital}]{0}
     \AO{p}[label[y]=py,label[z]=pz]{1.5}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{The \option*{color} Key}\label{key:AO_color}
@@ -1150,10 +1157,10 @@ Analogous to the \option{label} key there is the key
 color for the electrons.  If you use the type \code{p} you can specify the
 orbital in square brackets:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}[style=square]
+  \begin{modiagram}[style=square]
     \AO{s}[color=red]{0}
     \AO{p}[color[y]=green,color[z]=cyan]{1.5}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsubsection{The \option*{up-el-pos} and \option*{down-el-pos} Keys}\label{key:AO_electrons}
@@ -1163,10 +1170,10 @@ electrons can be shifted horizontally.  You can use values between \code{0}
 and \code{1}, also see section~\ref{option:electrons}.  If you use the type
 \code{p} you can specify the orbital in square brackets:
 \begin{example}[side-by-side]
-  \begin{MOdiagram}[style=square]
+  \begin{modiagram}[style=square]
     \AO{s}[up-el-pos=.15]{0}
     \AO{p}[up-el-pos[y]=.15,down-el-pos[z]=.15]{1.5}
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \subsection{Energy Axis}
@@ -1180,12 +1187,12 @@ this there is the command \cs{EnergyAxis}.
 \end{commands}
 
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {;up} }
     \atom{right}{ 1s = {;up} }
     \molecule{ 1sMO = {.75;pair} }
     \EnergyAxis
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 For the time being there are two options to modify the axis.
@@ -1198,28 +1205,28 @@ For the time being there are two options to modify the axis.
 \end{options}
 
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {;up} }
     \atom{right}{ 1s = {;up} }
     \molecule{ 1sMO = {.75;pair} }
     \EnergyAxis[title]
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[side-by-side]
-  \begin{MOdiagram}
+  \begin{modiagram}
     \atom{left} { 1s = {;up} }
     \atom{right}{ 1s = {;up} }
     \molecule{ 1sMO = {.75;pair} }
     \EnergyAxis[title=E,head=stealth]
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \section{Examples}
 The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
 \begin{example}
   % use package `chemmacros'
-  \begin{MOdiagram}[names]
+  \begin{modiagram}[names]
     \atom[\chlewis{0.}{F}\hspace*{5mm}\chlewis{180.}{F}]{left}{
       1s=.2;up,up-el-pos={1sleft=.5}
     }
@@ -1231,14 +1238,14 @@ The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
     \node[right,xshift=4mm] at (1sigma) {\footnotesize bonding};
     \node[above] at (AO2.90) {\footnotesize non-bonding};
     \node[above] at (1sigma*.90) {\footnotesize anti-bonding};
-  \end{MOdiagram}
+  \end{modiagram}
 \end{example}
 
 \begin{example}[outside]
   % use package `chemmacros'
   \begin{figure}[p]
     \centering
-    \begin{MOdiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize]
+    \begin{modiagram}[style=square,labels,names,AO-width=8pt,labels-fs=\footnotesize]
       \atom[\ch{O_a}]{left}{
         1s, 2s, 2p = {;pair,up,up}
       }
@@ -1250,7 +1257,7 @@ The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
         color = { 2piy*=red, 2piz*=red }
       }
       \EnergyAxis
-    \end{MOdiagram}
+    \end{modiagram}
     \caption{MO diagram of \ch{^3 "\chemSigma-" O2}.}
   \end{figure}
 \end{example}
@@ -1259,8 +1266,8 @@ The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
   % use package `chemmacros'
   \begin{figure}[p]
     \centering
-    \MOsetup{style = fancy, distance = 7cm, AO-width = 15pt, labels}
-    \begin{MOdiagram}
+    \setmodiagram{style = fancy, distance = 7cm, AO-width = 15pt, labels}
+    \begin{modiagram}
       \atom[N]{left}{
         2p = {0;up,up,up}
       }
@@ -1272,7 +1279,7 @@ The example from the beginning of section \ref{ssec:AO_MO_irgendwo}.
         color = { 2piy*=red }
       }
       \EnergyAxis
-    \end{MOdiagram}
+    \end{modiagram}
     \caption{Part of the MO diagram of \chlewis{180.}{NO}.}
   \end{figure}
 \end{example}
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