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authorNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
committerNorbert Preining <norbert@preining.info>2019-09-02 13:46:59 +0900
commite0c6872cf40896c7be36b11dcc744620f10adf1d (patch)
tree60335e10d2f4354b0674ec22d7b53f0f8abee672 /macros/latex/contrib/modiagram/modiagram.sty
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+% --------------------------------------------------------------------------
+% the MODIAGRAM package
+%
+% easy creation of molecular orbital diagrams
+%
+% --------------------------------------------------------------------------
+% Clemens Niederberger
+% Web: https://www.bitbucket.org/cgnieder/modiagram
+% E-Mail: contact@mychemistry.eu
+% --------------------------------------------------------------------------
+% If you have any ideas, questions, suggestions or bugs to report, please
+% feel free to contact me.
+% --------------------------------------------------------------------------
+% Copyright 2011--2015 Clemens Niederberger
+%
+% This work may be distributed and/or modified under the
+% conditions of the LaTeX Project Public License, either version 1.3
+% of this license or (at your option) any later version.
+% The latest version of this license is in
+% http://www.latex-project.org/lppl.txt
+% and version 1.3 or later is part of all distributions of LaTeX
+% version 2005/12/01 or later.
+%
+% This work has the LPPL maintenance status `maintained'.
+%
+% The Current Maintainer of this work is Clemens Niederberger.
+%
+% This work consists of the files modiagram.sty, modiagram_en.tex,
+% README and the derived file modiagram_en.pdf.
+% --------------------------------------------------------------------------
+\RequirePackage{ expl3 , xparse , l3keys2e , tikz , chemgreek }
+\usetikzlibrary{calc,arrows}
+\ProvidesExplPackage
+ {modiagram}
+ {2015/09/23}
+ {0.2g}
+ {easy creation of molecular orbital diagrams}
+
+% --------------------------------------------------------------------------- %
+% error messages
+\msg_set:nnn { MOdiagram } { missing-atom }
+ {
+ You~need~to~specify~the~left~and~right~atom~first~before~you~can~use~
+ \token_to_str:N \molecule \c_space_tl \msg_line_context: .
+ }
+
+\msg_set:nnn { MOdiagram } { missing-AO }
+ {
+ You~need~to~specify~both~#2~AOs~first~before~you~can~use~
+ #1~ \msg_line_context: .
+ }
+
+\msg_set:nnn { MOdiagram } { electron-placement }
+ {
+ The~value~for~the~electron~placement~must~be~between~0~and~1~
+ \msg_line_context: .
+ }
+
+% --------------------------------------------------------------------------- %
+% temporary variables
+\tl_new:N \l__MOdiagram_tmpa_tl
+\tl_new:N \l__MOdiagram_tmpb_tl
+\dim_new:N \l__MOdiagram_tmpa_dim
+\fp_new:N \l__MOdiagram_tmpa_fp
+
+% --------------------------------------------------------------------------- %
+% variants of expl3 kernel commands:
+\cs_generate_variant:Nn \str_case:nnF { V }
+\cs_generate_variant:Nn \dim_compare:nNnTF { cNc }
+
+% --------------------------------------------------------------------------- %
+% main environment
+\NewDocumentEnvironment { MOdiagram } { o g }
+ {
+ \cs_set_eq:NN \atom \__MOdiagram_atom:
+ \cs_set_eq:NN \molecule \__MOdiagram_molecule:
+ \cs_set_eq:NN \AO \__MOdiagram_arbitrary_AO:
+ \cs_set_eq:NN \EnergyAxis \__MOdiagram_EnergyAxis:
+ \dim_gzero:N \g__MOdiagram_min_energy_dim
+ \dim_gzero:N \g__MOdiagram_max_energy_dim
+ \int_gzero:N \g__MOdiagram_AO_name_int
+ \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / diagram } { #1 } }
+ \__MOdiagram_set_labels:
+ \__MOdiagram_tikzpicture:n { }
+ \char_set_catcode_letter:N \:
+ \char_set_catcode_other:N \;
+ }
+ {
+ \bool_if:NT \l__MOdiagram_names_bool
+ {
+ \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl }
+ at
+ (
+ \l__MOdiagram_left_atom_position_dim ,
+ \g__MOdiagram_min_energy_dim - 1cm
+ )
+ { \tl_use:N \l__MOdiagram_atom_left_name_tl } ;
+ \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl }
+ at
+ (
+ \l__MOdiagram_molecule_position_dim ,
+ \g__MOdiagram_min_energy_dim - 1cm
+ )
+ { \tl_use:N \l__MOdiagram_molecule_name_tl } ;
+ \__MOdiagram_node:f { \tl_use:N \l__MOdiagram_names_style_tl }
+ at
+ (
+ \l__MOdiagram_left_atom_position_dim
+ + \l__MOdiagram_inter_atom_distance_dim ,
+ \g__MOdiagram_min_energy_dim - 1cm
+ )
+ { \tl_use:N \l__MOdiagram_atom_right_name_tl } ;
+ }
+ \endtikzpicture
+ }
+
+\bool_new:N \l__MOdiagram_AO_square_bool
+\bool_new:N \l__MOdiagram_AO_round_bool
+\bool_new:N \l__MOdiagram_AO_circle_bool
+\bool_new:N \l__MOdiagram_AO_fancy_bool
+\bool_new:N \l__MOdiagram_AO_labels_bool
+\bool_new:N \l__MOdiagram_names_bool
+
+\tl_new:N \l__MOdiagram_names_style_tl
+\tl_set:Nn \l__MOdiagram_names_style_tl { anchor=base }
+
+\tl_new:N \l__MOdiagram_lines_tl
+\tl_set:Nn \l__MOdiagram_lines_tl { dotted }
+
+\tl_new:N \l__MOdiagram_orbital_label_fontsize_tl
+\tl_new:N \l__MOdiagram_orbital_label_style_tl
+
+\dim_new:N \l__MOdiagram_AO_width_dim
+\dim_set:Nn \l__MOdiagram_AO_width_dim { 10pt }
+
+\tl_new:N \l__MOdiagram_AO_up_electron_tl
+\tl_set:Nn \l__MOdiagram_AO_up_electron_tl { .4 }
+\tl_new:N \l__MOdiagram_AO_down_electron_tl
+\tl_set:Nn \l__MOdiagram_AO_down_electron_tl { .6 }
+
+\dim_new:N \l__MOdiagram_left_atom_position_dim
+\dim_set:Nn \l__MOdiagram_left_atom_position_dim { 1cm }
+\dim_new:N \l__MOdiagram_inter_atom_distance_dim
+\dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { 4cm }
+\dim_new:N \l__MOdiagram_molecule_position_dim
+
+\dim_new:N \g__MOdiagram_min_energy_dim
+\dim_new:N \g__MOdiagram_max_energy_dim
+
+\dim_new:N \l__MOdiagram_energy_gain_dim
+\dim_new:N \l__MOdiagram_energy_loss_dim
+
+% detect lowest and highest orbital so we can draw the appropriate energy axis:
+\cs_new_protected:Npn \__MOdiagram_energy_range:N #1
+ {
+ \dim_set:Nn \l__MOdiagram_tmpa_dim { #1 }
+ \dim_compare:nT { \l__MOdiagram_tmpa_dim < \g__MOdiagram_min_energy_dim }
+ { \dim_gset_eq:NN \g__MOdiagram_min_energy_dim \l__MOdiagram_tmpa_dim }
+ \dim_compare:nT { \l__MOdiagram_tmpa_dim > \g__MOdiagram_max_energy_dim }
+ { \dim_gset_eq:NN \g__MOdiagram_max_energy_dim \l__MOdiagram_tmpa_dim }
+ }
+\cs_generate_variant:Nn \__MOdiagram_energy_range:N { n }
+
+% split energy levels for creating the MO; we need to detect wether the left
+% or the right AO is the lower or higher one, respectively
+\cs_new_protected:Npn \__MOdiagram_split_energy:NNN #1#2#3
+ {
+ \dim_compare:cNcTF
+ { l__MOdiagram_atom_left_#1_dim } < { l__MOdiagram_atom_right_#1_dim }
+ {
+ \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim
+ { l__MOdiagram_atom_left_#1_dim }
+ \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 }
+ \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim
+ { l__MOdiagram_atom_right_#1_dim }
+ \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 }
+ }
+ {
+ \dim_set_eq:Nc \l__MOdiagram_energy_gain_dim
+ { l__MOdiagram_atom_right_#1_dim }
+ \dim_sub:Nn \l__MOdiagram_energy_gain_dim { #2 }
+ \dim_set_eq:Nc \l__MOdiagram_energy_loss_dim
+ { l__MOdiagram_atom_left_#1_dim }
+ \dim_add:Nn \l__MOdiagram_energy_loss_dim { #3 }
+ }
+ }
+\cs_generate_variant:Nn \__MOdiagram_split_energy:NNN { nNN }
+
+% position the spin-up/spin-down el:
+\cs_new_protected:Npn \__MOdiagram_AO_place_electron:nn #1#2
+ {
+ \fp_compare:nNnT { #2 } < { 0 }
+ { \msg_error:nn { MOdiagram } { electron-placement } }
+ \fp_compare:nNnT { abs( #2 ) } > { 1 }
+ { \msg_error:nn { MOdiagram } { electron-placement } }
+ \bool_if:nTF { #1 }
+ { \tl_set:Nn \l__MOdiagram_AO_down_electron_tl { #2 } }
+ { \tl_set:Nn \l__MOdiagram_AO_up_electron_tl { #2 } }
+ }
+\cs_generate_variant:Nn \__MOdiagram_AO_place_electron:nn { nx }
+
+\cs_new_protected:Npn \__MOdiagram_AO_place_electrons:n #1
+ {
+ \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 - #1 ) }
+ \__MOdiagram_AO_place_electron:nx { 0 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp }
+ \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * ( 1 + #1 ) }
+ \__MOdiagram_AO_place_electron:nx { 1 } { \fp_to_tl:N \l__MOdiagram_tmpa_fp }
+ }
+
+% place the right atom
+\cs_new_protected:Npn \__MOdiagram_molecule_position:n #1
+ {
+ \fp_set:Nn \l__MOdiagram_tmpa_fp { .5 * \dim_to_fp:n {#1} }
+ \dim_set:Nn \l__MOdiagram_molecule_position_dim
+ { \fp_to_dim:N \l__MOdiagram_tmpa_fp + \l__MOdiagram_left_atom_position_dim }
+ }
+\cs_generate_variant:Nn \__MOdiagram_molecule_position:n { f }
+
+\__MOdiagram_molecule_position:f
+ { \dim_use:N \l__MOdiagram_inter_atom_distance_dim }
+
+% set up keys for the environment
+\keys_define:nn { MOdiagram / diagram }
+ {
+ style .choice: ,
+ style / plain .code:n =
+ {
+ \bool_set_false:N \l__MOdiagram_AO_square_bool
+ \bool_set_false:N \l__MOdiagram_AO_round_bool
+ \bool_set_false:N \l__MOdiagram_AO_circle_bool
+ \bool_set_false:N \l__MOdiagram_AO_fancy_bool
+ \tl_set:Nn \l__MOdiagram_lines_tl { dotted }
+ } ,
+ style / square .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_square_bool
+ \bool_set_false:N \l__MOdiagram_AO_round_bool
+ \bool_set_false:N \l__MOdiagram_AO_circle_bool
+ \bool_set_false:N \l__MOdiagram_AO_fancy_bool
+ \tl_set:Nn \l__MOdiagram_lines_tl { gray }
+ } ,
+ style / circle .code:n =
+ {
+ \bool_set_false:N \l__MOdiagram_AO_square_bool
+ \bool_set_false:N \l__MOdiagram_AO_round_bool
+ \bool_set_true:N \l__MOdiagram_AO_circle_bool
+ \bool_set_false:N \l__MOdiagram_AO_fancy_bool
+ \tl_set:Nn \l__MOdiagram_lines_tl { gray }
+ } ,
+ style / round .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_square_bool
+ \bool_set_true:N \l__MOdiagram_AO_round_bool
+ \bool_set_false:N \l__MOdiagram_AO_circle_bool
+ \bool_set_false:N \l__MOdiagram_AO_fancy_bool
+ \tl_set:Nn \l__MOdiagram_lines_tl { gray }
+ } ,
+ style / fancy .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_square_bool
+ \bool_set_true:N \l__MOdiagram_AO_round_bool
+ \bool_set_false:N \l__MOdiagram_AO_circle_bool
+ \bool_set_true:N \l__MOdiagram_AO_fancy_bool
+ \tl_set:Nn \l__MOdiagram_lines_tl { densely~dashed }
+ } ,
+ lines .tl_set:N = \l__MOdiagram_lines_tl ,
+ distance .code:n =
+ {
+ \dim_set:Nn \l__MOdiagram_inter_atom_distance_dim { #1 }
+ \__MOdiagram_molecule_position:n { #1 }
+ } ,
+ AO-width .tl_set:N = \l__MOdiagram_AO_width_dim ,
+ up-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 0 } { #1 } ,
+ down-el-pos .code:n = \__MOdiagram_AO_place_electron:nn { 1 } { #1 } ,
+ el-sep .code:n = \__MOdiagram_AO_place_electrons:n { #1 } ,
+ labels .bool_set:N = \l__MOdiagram_AO_labels_bool ,
+ names .bool_set:N = \l__MOdiagram_names_bool ,
+ names-style .tl_set:N = \l__MOdiagram_names_style_tl ,
+ names-style-add .code:n =
+ { \tl_put_right:Nn \l__MOdiagram_names_style_tl { , #1 } } ,
+ labels-fs .tl_set:N = \l__MOdiagram_orbital_label_fontsize_tl ,
+ labels-style .tl_set:N = \l__MOdiagram_orbital_label_style_tl
+ }
+
+\ProcessKeysOptions { MOdiagram / diagram }
+
+% --------------------------------------------------------------------------- %
+% setup command
+\NewDocumentCommand \MOsetup { m }
+ { \keys_set:nn { MOdiagram / diagram } { #1 } }
+
+% --------------------------------------------------------------------------- %
+% draw AOs
+\tl_new:N \l__MOdiagram_atom_left_name_tl
+\tl_new:N \l__MOdiagram_atom_right_name_tl
+
+\bool_new:N \l__MOdiagram_left_atom_placed_bool
+\bool_set_false:N \l__MOdiagram_left_atom_placed_bool
+\bool_new:N \l__MOdiagram_right_atom_placed_bool
+\bool_set_false:N \l__MOdiagram_right_atom_placed_bool
+
+\NewDocumentCommand \__MOdiagram_atom: { o m m }
+ {
+ \__MOdiagram_atom_disable:
+ \keys_set:nn { MOdiagram / atom } { position = #2 }
+ \keys_set:nn { MOdiagram / atom } { #3 }
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { \bool_set_true:N \l__MOdiagram_left_atom_placed_bool }
+ { \bool_set_true:N \l__MOdiagram_right_atom_placed_bool }
+ \IfNoValueF { #1 }
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { \tl_set:Nn \l__MOdiagram_atom_left_name_tl { #1 } }
+ { \tl_set:Nn \l__MOdiagram_atom_right_name_tl { #1 } }
+ }
+ \__MOdiagram_one_s:
+ \__MOdiagram_two_s:
+ \__MOdiagram_two_p:
+% \__MOdiagram_three_s:
+% \__MOdiagram_three_p:
+% \__MOdiagram_four_s:
+ }
+
+\bool_new:N \l__MOdiagram_atom_left_bool
+
+% is \atom placed left or right?
+\keys_define:nn { MOdiagram / atom }
+ {
+ position .choice: ,
+ position / left .code:n =
+ { \bool_set_true:N \l__MOdiagram_atom_left_bool } ,
+ position / right .code:n =
+ { \bool_set_false:N \l__MOdiagram_atom_left_bool }
+ }
+
+\dim_new:N \l__MOdiagram_atom_xshift_dim
+
+% these are going to be our `arguments' for the \atom command:
+\keys_define:nn { MOdiagram / atom }
+ {
+ 1s .code:n = { \__MOdiagram_one_s_set:n { #1 } } ,
+ 1s .default:n = { 0 ; pair } ,
+ 2s .code:n = { \__MOdiagram_two_s_set:n { #1 } } ,
+ 2s .default:n = { 2 ; pair } ,
+ 2p .code:n = { \__MOdiagram_two_p_set:n { #1 } } ,
+ 2p .default:n = { 5 ; pair , pair , pair } ,
+ color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } ,
+ label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } ,
+ up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } ,
+ down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } }
+ }
+
+% --------------------------------------------------------------------------- %
+% 1s orbital
+\dim_new:N \l__MOdiagram_atom_one_s_dim
+\dim_new:N \l__MOdiagram_atom_left_one_s_dim
+\dim_new:N \l__MOdiagram_atom_right_one_s_dim
+
+\tl_new:N \l__MOdiagram_AO_one_s_electron_tl
+
+\bool_new:N \l__MOdiagram_atom_one_s_bool
+\bool_new:N \l__MOdiagram_one_s_left_bool
+\bool_set_false:N \l__MOdiagram_one_s_left_bool
+\bool_new:N \l__MOdiagram_one_s_right_bool
+\bool_set_false:N \l__MOdiagram_one_s_right_bool
+
+% read 1s argument
+\cs_new_protected:Npn \__MOdiagram_one_s_set:n #1
+ {
+ \bool_set_true:N \l__MOdiagram_atom_one_s_bool
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_one_s_set_aux:n #1 \q_stop }
+ {
+ \tl_clear:N \l__MOdiagram_AO_one_s_electron_tl
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } }
+ { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_one_s_set_aux:n #1;#2 \q_stop
+ {
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { 0 cm } }
+ { \dim_set:Nn \l__MOdiagram_atom_one_s_dim { #1 cm } }
+ \tl_set:Nn \l__MOdiagram_AO_one_s_electron_tl { #2 }
+ }
+
+% display 1s orbital
+\cs_new_protected:Npn \__MOdiagram_one_s:
+ {
+ \bool_if:NT \l__MOdiagram_atom_one_s_bool
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_xshift_dim
+ \l__MOdiagram_left_atom_position_dim
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_left_one_s_dim
+ \l__MOdiagram_atom_one_s_dim
+ \bool_set_true:N \l__MOdiagram_one_s_left_bool
+ }
+ {
+ \dim_set:Nn \l__MOdiagram_atom_xshift_dim
+ {
+ \l__MOdiagram_left_atom_position_dim
+ + \l__MOdiagram_inter_atom_distance_dim
+ }
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_right_one_s_dim
+ \l__MOdiagram_atom_one_s_dim
+ \bool_set_true:N \l__MOdiagram_one_s_right_bool
+ }
+ \__MOdiagram_energy_range:N \l__MOdiagram_atom_one_s_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (1s
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { left }
+ { right }
+ )
+ at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_one_s_dim )
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \__MOdiagram_get_electron_color:n { 1sleft }
+ \__MOdiagram_get_electron_up:n { 1sleft }
+ \__MOdiagram_get_electron_down:n { 1sleft }
+ }
+ {
+ \__MOdiagram_get_electron_color:n { 1sright }
+ \__MOdiagram_get_electron_up:n { 1sright }
+ \__MOdiagram_get_electron_down:n { 1sright }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_one_s_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { \__MOdiagram_get_orbital_label:n { 1s left } }
+ { \__MOdiagram_get_orbital_label:n { 1s right } }
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% 2s orbital
+\dim_new:N \l__MOdiagram_atom_two_s_dim
+\dim_new:N \l__MOdiagram_atom_left_two_s_dim
+\dim_new:N \l__MOdiagram_atom_right_two_s_dim
+
+\tl_new:N \l__MOdiagram_AO_two_s_electron_tl
+
+\bool_new:N \l__MOdiagram_atom_two_s_bool
+\bool_new:N \l__MOdiagram_two_s_left_bool
+\bool_set_false:N \l__MOdiagram_two_s_left_bool
+\bool_new:N \l__MOdiagram_two_s_right_bool
+\bool_set_false:N \l__MOdiagram_two_s_right_bool
+
+% read 2s argument
+\cs_new_protected:Npn \__MOdiagram_two_s_set:n #1
+ {
+ \bool_set_true:N \l__MOdiagram_atom_two_s_bool
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_two_s_set_aux:n #1 \q_stop }
+ {
+ \tl_clear:N \l__MOdiagram_AO_two_s_electron_tl
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } }
+ { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_s_set_aux:n #1;#2 \q_stop
+ {
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { 2 cm } }
+ { \dim_set:Nn \l__MOdiagram_atom_two_s_dim { #1 cm } }
+ \tl_set:Nn \l__MOdiagram_AO_two_s_electron_tl { #2 }
+ }
+
+% display 2s orbital
+\cs_new_protected:Npn \__MOdiagram_two_s:
+ {
+ \bool_if:NT \l__MOdiagram_atom_two_s_bool
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_xshift_dim
+ \l__MOdiagram_left_atom_position_dim
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_left_two_s_dim
+ \l__MOdiagram_atom_two_s_dim
+ \bool_set_true:N \l__MOdiagram_two_s_left_bool
+ }
+ {
+ \dim_set:Nn \l__MOdiagram_atom_xshift_dim
+ {
+ \l__MOdiagram_left_atom_position_dim
+ + \l__MOdiagram_inter_atom_distance_dim
+ }
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_right_two_s_dim
+ \l__MOdiagram_atom_two_s_dim
+ \bool_set_true:N \l__MOdiagram_two_s_right_bool
+ }
+ \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_s_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2s
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { left }
+ { right }
+ )
+ at ( \l__MOdiagram_atom_xshift_dim , \l__MOdiagram_atom_two_s_dim )
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \__MOdiagram_get_electron_color:n { 2sleft }
+ \__MOdiagram_get_electron_up:n { 2sleft }
+ \__MOdiagram_get_electron_down:n { 2sleft }
+ }
+ {
+ \__MOdiagram_get_electron_color:n { 2sright }
+ \__MOdiagram_get_electron_up:n { 2sright }
+ \__MOdiagram_get_electron_down:n { 2sright }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_two_s_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { \__MOdiagram_get_orbital_label:n { 2s left } }
+ { \__MOdiagram_get_orbital_label:n { 2s right } }
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% 2p orbital
+\dim_new:N \l__MOdiagram_atom_two_p_dim
+\dim_new:N \l__MOdiagram_atom_left_two_p_dim
+\dim_new:N \l__MOdiagram_atom_right_two_p_dim
+
+\dim_new:N \l__MOdiagram_atom_px_shift_dim
+\dim_new:N \l__MOdiagram_atom_py_shift_dim
+\dim_new:N \l__MOdiagram_atom_pz_shift_dim
+
+\tl_new:N \l__MOdiagram_AO_two_px_electron_tl
+\tl_new:N \l__MOdiagram_AO_two_py_electron_tl
+\tl_new:N \l__MOdiagram_AO_two_pz_electron_tl
+
+\bool_new:N \l__MOdiagram_atom_two_p_bool
+\bool_new:N \l__MOdiagram_two_p_left_bool
+\bool_set_false:N \l__MOdiagram_two_p_left_bool
+\bool_new:N \l__MOdiagram_two_p_right_bool
+\bool_set_false:N \l__MOdiagram_two_p_right_bool
+
+% read 2p argument
+\cs_new_protected:Npn \__MOdiagram_two_p_set:n #1
+ {
+ \bool_set_true:N \l__MOdiagram_atom_two_p_bool
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_two_p_set_aux_i:n #1 \q_stop }
+ {
+ \tl_clear:N \l__MOdiagram_AO_two_px_electron_tl
+ \tl_clear:N \l__MOdiagram_AO_two_py_electron_tl
+ \tl_clear:N \l__MOdiagram_AO_two_pz_electron_tl
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } }
+ { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_p_set_aux_i:n #1;#2 \q_stop
+ {
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { 5 cm } }
+ { \dim_set:Nn \l__MOdiagram_atom_two_p_dim { #1 cm } }
+ \__MOdiagram_two_p_set_aux_ii:n { #2 }
+ }
+
+\NewDocumentCommand \__MOdiagram_two_p_set_aux_ii:n
+ { > { \SplitArgument { 2 } { , } } m }
+ { \__MOdiagram_two_p_set_aux_iii:nnn #1 }
+
+\cs_set_nopar:Npn \__MOdiagram_two_p_set_aux_iii:nnn #1#2#3
+ {
+ \tl_if_blank:nF { #1 } { \tl_set:Nn \l__MOdiagram_AO_two_px_electron_tl { #1 } }
+ \tl_if_blank:nF { #2 } { \tl_set:Nn \l__MOdiagram_AO_two_py_electron_tl { #2 } }
+ \tl_if_blank:nF { #3 } { \tl_set:Nn \l__MOdiagram_AO_two_pz_electron_tl { #3 } }
+ }
+
+% place the x, y, and z orbitals
+\cs_new_protected:Npn \__MOdiagram_p_orbitals_shift:nnn #1#2#3
+ {
+ \fp_set:Nn \l__MOdiagram_tmpa_fp { \dim_to_fp:n { \l__MOdiagram_AO_width_dim } }
+ {
+ \fp_set:Nn \l__MOdiagram_tmpa_fp { #1 * \l__MOdiagram_tmpa_fp }
+ \dim_gset:Nn \l__MOdiagram_atom_px_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp }
+ }
+ {
+ \fp_set:Nn \l__MOdiagram_tmpa_fp { #2 * \l__MOdiagram_tmpa_fp }
+ \dim_gset:Nn \l__MOdiagram_atom_py_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp }
+ }
+ {
+ \fp_set:Nn \l__MOdiagram_tmpa_fp { #3 * \l__MOdiagram_tmpa_fp }
+ \dim_gset:Nn \l__MOdiagram_atom_pz_shift_dim { \fp_to_dim:N \l__MOdiagram_tmpa_fp }
+ }
+ }
+
+% display 2p orbitals
+\cs_new_protected:Npn \__MOdiagram_two_p:
+ {
+ \bool_if:NT \l__MOdiagram_atom_two_p_bool
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_xshift_dim
+ \l__MOdiagram_left_atom_position_dim
+ \__MOdiagram_p_orbitals_shift:nnn { -4 } { -2 } { 0 }
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_left_two_p_dim
+ \l__MOdiagram_atom_two_p_dim
+ \dim_set_eq:NN
+ \l_energy_axis_dim
+ \l__MOdiagram_atom_px_shift_dim
+ \bool_set_true:N \l__MOdiagram_two_p_left_bool
+ }
+ {
+ \dim_set:Nn \l__MOdiagram_atom_xshift_dim
+ {
+ \l__MOdiagram_left_atom_position_dim
+ + \l__MOdiagram_inter_atom_distance_dim
+ }
+ \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 }
+ \dim_set_eq:NN
+ \l__MOdiagram_atom_right_two_p_dim
+ \l__MOdiagram_atom_two_p_dim
+ \bool_set_true:N \l__MOdiagram_two_p_right_bool
+ }
+ \__MOdiagram_energy_range:N \l__MOdiagram_atom_two_p_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2pz
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { left }
+ { right }
+ )
+ at
+ (
+ \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_pz_shift_dim ,
+ \l__MOdiagram_atom_two_p_dim
+ )
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \__MOdiagram_get_electron_color:n { 2pz left }
+ \__MOdiagram_get_electron_up:n { 2pz left }
+ \__MOdiagram_get_electron_down:n { 2pz left }
+ }
+ {
+ \__MOdiagram_get_electron_color:n { 2pz right }
+ \__MOdiagram_get_electron_up:n { 2pz right }
+ \__MOdiagram_get_electron_down:n { 2pz right }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_two_pz_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { \__MOdiagram_get_orbital_label:n { 2pz left } }
+ { \__MOdiagram_get_orbital_label:n { 2pz right } }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2py
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { left }
+ { right }
+ )
+ at
+ (
+ \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_py_shift_dim ,
+ \l__MOdiagram_atom_two_p_dim
+ )
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \__MOdiagram_get_electron_color:n { 2py left }
+ \__MOdiagram_get_electron_up:n { 2py left }
+ \__MOdiagram_get_electron_down:n { 2py left }
+ }
+ {
+ \__MOdiagram_get_electron_color:n { 2py right }
+ \__MOdiagram_get_electron_up:n { 2py right }
+ \__MOdiagram_get_electron_down:n { 2py right }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_two_py_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { \__MOdiagram_get_orbital_label:n { 2py left } }
+ { \__MOdiagram_get_orbital_label:n { 2py right } }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2px
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { left }
+ { right }
+ )
+ at
+ (
+ \l__MOdiagram_atom_xshift_dim + \l__MOdiagram_atom_px_shift_dim ,
+ \l__MOdiagram_atom_two_p_dim
+ )
+ {
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ {
+ \__MOdiagram_get_electron_color:n { 2px left }
+ \__MOdiagram_get_electron_up:n { 2px left }
+ \__MOdiagram_get_electron_down:n { 2px left }
+ }
+ {
+ \__MOdiagram_get_electron_color:n { 2px right }
+ \__MOdiagram_get_electron_up:n { 2px right }
+ \__MOdiagram_get_electron_down:n { 2px right }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_two_px_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \bool_if:NTF \l__MOdiagram_atom_left_bool
+ { \__MOdiagram_get_orbital_label:n { 2px left } }
+ { \__MOdiagram_get_orbital_label:n { 2px right } }
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% draw MOs
+\tl_new:N \l__MOdiagram_molecule_name_tl
+
+\NewDocumentCommand \__MOdiagram_molecule: { o m }
+ {
+ \bool_if:nTF
+ {
+ \l__MOdiagram_left_atom_placed_bool
+ &&
+ \l__MOdiagram_right_atom_placed_bool
+ }
+ {
+ \__MOdiagram_molecule_disable:
+ \keys_set:nn { MOdiagram / molecule } { #2 }
+ \IfNoValueF { #1 }
+ { \tl_set:Nn \l__MOdiagram_molecule_name_tl { #1 } }
+ \__MOdiagram_one_mo_s:
+ \__MOdiagram_two_mo_s:
+ \__MOdiagram_two_mo_p:
+% \__MOdiagram_three_mo_s:
+% \__MOdiagram_three_mo_p:
+% \__MOdiagram_four_mo_s:
+ }
+ { \msg_error:nn { MOdiagram } { missing-atom } }
+ }
+
+% these are going to be our molecule arguments:
+\keys_define:nn { MOdiagram / molecule }
+ {
+ 1sMO .code:n = { \__MOdiagram_one_mo_s_set:n { #1 } } ,
+ 1sMO .default:n = { .5 ; pair , pair } ,
+ 2sMO .code:n = { \__MOdiagram_two_mo_s_set:n { #1 } } ,
+ 2sMO .default:n = { .5 ; pair , pair } ,
+ 2pMO .code:n = { \__MOdiagram_two_mo_p_set:n { #1 } } ,
+ 2pMO .default:n = { 1.5 , .5 ; pair , pair , pair , pair , pair , pair } ,
+ color .code:n = { \__MOdiagram_electron_color_set:n { #1 } } ,
+ label .code:n = { \__MOdiagram_orbital_label_set:n { #1 } } ,
+ up-el-pos .code:n = { \__MOdiagram_electron_up_set:n { #1 } } ,
+ down-el-pos .code:n = { \__MOdiagram_electron_down_set:n { #1 } }
+ }
+
+% --------------------------------------------------------------------------- %
+% 1sigma orbitals
+\dim_new:N \l__MOdiagram_molecule_one_sigma_dim
+\dim_new:N \l__MOdiagram_molecule_one_sigmas_dim
+
+\tl_new:N \l__MOdiagram_MO_one_sigma_s_electron_tl
+\tl_new:N \l__MOdiagram_MO_one_sigmas_s_electron_tl
+\bool_new:N \l__MOdiagram_molecule_one_mo_s_bool
+
+% read 1sMO argument
+\cs_new_protected:Npn \__MOdiagram_one_mo_s_set:n #1
+ {
+ \bool_set_true:N \l__MOdiagram_molecule_one_mo_s_bool
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_one_mo_s_set_aux:n #1 \q_stop }
+ { \__MOdiagram_one_mo_s_set_energy:n { #1 } }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_aux:n #1;#2 \q_stop
+ {
+ \__MOdiagram_one_mo_s_set_energy:n { #1 }
+ \__MOdiagram_one_mo_s_set_electrons:n { #2 }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy:n #1
+ {
+ \tl_if_in:onTF { #1 } { / }
+ { \__MOdiagram_one_mo_s_set_energy_aux:n #1 \q_stop }
+ {
+ \tl_if_blank:nTF { #1 }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm }
+ }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #1 cm }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_energy_aux:n #1/#2 \q_stop
+ {
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { .5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_one_sigma_dim { #1 cm } }
+ \tl_if_blank:nTF { #2 }
+ { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { .5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_one_sigmas_dim { #2 cm } }
+ }
+
+\cs_set_nopar:Npn \__MOdiagram_one_mo_s_set_electrons:n #1
+ {
+ \tl_if_in:onTF { #1 } { , }
+ { \__MOdiagram_one_mo_s_set_electrons_aux:n #1 \q_stop }
+ { \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 } }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_one_mo_s_set_electrons_aux:n #1,#2 \q_stop
+ {
+ \tl_set:Nn \l__MOdiagram_MO_one_sigma_s_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_MO_one_sigmas_s_electron_tl { #2 }
+ }
+
+% display 1sigma/sigma* MOs:
+\cs_new_protected:Npn \__MOdiagram_one_mo_s:
+ {
+ \bool_if:NT \l__MOdiagram_molecule_one_mo_s_bool
+ {
+ \bool_if:nF
+ { \l__MOdiagram_one_s_left_bool && \l__MOdiagram_one_s_right_bool }
+ { \msg_error:nnxx { MOdiagram } { missing-AO } { 1sMO } { 1s } }
+ \__MOdiagram_split_energy:nNN { one_s }
+ \l__MOdiagram_molecule_one_sigma_dim
+ \l__MOdiagram_molecule_one_sigmas_dim
+ \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim
+ \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (1sigma)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim ,
+ \l__MOdiagram_energy_gain_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 1sigma }
+ \__MOdiagram_get_electron_up:n { 1sigma }
+ \__MOdiagram_get_electron_down:n { 1sigma }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_one_sigma_s_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 1sigma }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (1sigma*)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim ,
+ \l__MOdiagram_energy_loss_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 1sigma* }
+ \__MOdiagram_get_electron_up:n { 1sigma* }
+ \__MOdiagram_get_electron_down:n { 1sigma* }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_one_sigmas_s_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 1sigma* }
+ \__MOdiagram_draw:f
+ { \l__MOdiagram_lines_tl }
+ (1s left.east) -- (1sigma.west) (1sigma.east) -- (1s right.west)
+ (1s left.east) -- (1sigma*.west) (1sigma*.east) -- (1s right.west) ;
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% 2sigma orbitals
+\dim_new:N \l__MOdiagram_molecule_two_sigma_dim
+\dim_new:N \l__MOdiagram_molecule_two_sigmas_dim
+
+\tl_new:N \l__MOdiagram_MO_two_sigma_s_electron_tl
+\tl_new:N \l__MOdiagram_MO_two_sigmas_s_electron_tl
+\bool_new:N \l__MOdiagram_molecule_two_mo_s_bool
+
+% read 2sMO argument
+\cs_new_protected:Npn \__MOdiagram_two_mo_s_set:n #1
+ {
+ \bool_set_true:N \l__MOdiagram_molecule_two_mo_s_bool
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_two_mo_s_set_aux:n #1 \q_stop }
+ { \__MOdiagram_two_mo_s_set_energy:n { #1 } }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_aux:n #1;#2 \q_stop
+ {
+ \__MOdiagram_two_mo_s_set_energy:n { #1 }
+ \__MOdiagram_two_mo_s_set_electrons:n { #2 }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy:n #1
+ {
+ \tl_if_in:onTF { #1 } { / }
+ { \__MOdiagram_two_mo_s_set_energy_aux:n #1 \q_stop }
+ {
+ \tl_if_blank:nTF { #1 }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm }
+ }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #1 cm }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_energy_aux:n #1/#2 \q_stop
+ {
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { .5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_sigma_dim { #1 cm } }
+ \tl_if_blank:nTF { #2 }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { .5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_sigmas_dim { #2 cm } }
+ }
+
+\cs_set_nopar:Npn \__MOdiagram_two_mo_s_set_electrons:n #1
+ {
+ \tl_if_in:onTF { #1 } { , }
+ { \__MOdiagram_two_mo_s_set_electrons_aux:n #1 \q_stop }
+ { \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 } }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_s_set_electrons_aux:n #1,#2 \q_stop
+ {
+ \tl_set:Nn \l__MOdiagram_MO_two_sigma_s_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_MO_two_sigmas_s_electron_tl { #2 }
+ }
+
+% display 2sigma/sigma* MOs:
+\cs_new_protected:Npn \__MOdiagram_two_mo_s:
+ {
+ \bool_if:NT \l__MOdiagram_molecule_two_mo_s_bool
+ {
+ \bool_if:nF
+ { \l__MOdiagram_two_s_left_bool && \l__MOdiagram_two_s_right_bool }
+ { \msg_error:nnxx { MOdiagram } { missing-AO } { 2sMO } { 2s } }
+ \__MOdiagram_split_energy:nNN { two_s }
+ \l__MOdiagram_molecule_two_sigma_dim
+ \l__MOdiagram_molecule_two_sigmas_dim
+ \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim
+ \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2sigma)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim ,
+ \l__MOdiagram_energy_gain_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2sigma }
+ \__MOdiagram_get_electron_up:n { 2sigma }
+ \__MOdiagram_get_electron_down:n { 2sigma }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_sigma_s_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2sigma }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2sigma*)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim ,
+ \l__MOdiagram_energy_loss_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2sigma* }
+ \__MOdiagram_get_electron_up:n { 2sigma* }
+ \__MOdiagram_get_electron_down:n { 2sigma* }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_sigmas_s_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2sigma* }
+ \__MOdiagram_draw:f
+ { \l__MOdiagram_lines_tl }
+ (2s left.east) -- (2sigma.west) (2sigma.east) -- (2s right.west)
+ (2s left.east) -- (2sigma*.west) (2sigma*.east) -- (2s right.west) ;
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% 2psigma and 2ppi orbitals
+\dim_new:N \l__MOdiagram_molecule_two_psigma_dim
+\dim_new:N \l__MOdiagram_molecule_two_psigmas_dim
+\dim_new:N \l__MOdiagram_molecule_two_ppi_dim
+\dim_new:N \l__MOdiagram_molecule_two_ppis_dim
+
+\tl_new:N \l__MOdiagram_MO_two_sigma_p_electron_tl
+\tl_new:N \l__MOdiagram_MO_two_sigmas_p_electron_tl
+\tl_new:N \l__MOdiagram_MO_two_piy_p_electron_tl
+\tl_new:N \l__MOdiagram_MO_two_piys_p_electron_tl
+\tl_new:N \l__MOdiagram_MO_two_piz_p_electron_tl
+\tl_new:N \l__MOdiagram_MO_two_pizs_p_electron_tl
+
+\bool_new:N \l__MOdiagram_molecule_two_mo_p_bool
+
+% read 2pMO argument
+\cs_set_nopar:Npn \__MOdiagram_two_mo_p_set:n #1
+ {
+ \bool_set_true:N \l__MOdiagram_molecule_two_mo_p_bool
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_two_mo_p_set_aux:n #1 \q_stop }
+ { \__MOdiagram_two_mo_p_set_energy:n { #1 } }
+ }
+
+\cs_set_nopar:Npn \__MOdiagram_two_mo_p_set_aux:n #1;#2 \q_stop
+ {
+ \__MOdiagram_two_mo_p_set_energy:n { #1 }
+ \__MOdiagram_two_mo_p_set_electrons:n { #2 }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy:n #1
+ {
+ \tl_if_in:onTF { #1 } { , }
+ { \__MOdiagram_two_mo_p_set_energy_aux:n #1 \q_stop }
+ {
+ \tl_if_in:onTF { #1 } { / }
+ {
+ \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop
+ \__MOdiagram_two_mo_p_set_energy_pi:n { .5 }
+ }
+ {
+ \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 }
+ \__MOdiagram_two_mo_p_set_energy_pi:n { .5 }
+ }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_aux:n #1,#2 \q_stop
+ {
+ \tl_if_in:onTF { #1 } { / }
+ { \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1 \q_stop }
+ { \__MOdiagram_two_mo_p_set_energy_sigma:n { #1 } }
+ \tl_if_in:onTF { #2 } { / }
+ { \__MOdiagram_two_mo_p_set_energy_pi_aux:n #2 \q_stop }
+ { \__MOdiagram_two_mo_p_set_energy_pi:n { #2 } }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma:n #1
+ {
+ \tl_if_blank:nTF { #1 }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm }
+ }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #1 cm }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_sigma_aux:n #1/#2 \q_stop
+ {
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { 1.5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_psigma_dim { #1 cm } }
+ \tl_if_blank:nTF { #2 }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { 1.5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_psigmas_dim { #2 cm } }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi:n #1
+ {
+ \tl_if_blank:nTF { #1 }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm }
+ }
+ {
+ \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm }
+ \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #1 cm }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_energy_pi_aux:n #1/#2 \q_stop
+ {
+ \tl_if_blank:nTF { #1 }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { .5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_ppi_dim { #1 cm } }
+ \tl_if_blank:nTF { #2 }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { .5 cm } }
+ { \dim_set:Nn \l__MOdiagram_molecule_two_ppis_dim { #2 cm } }
+ }
+
+\NewDocumentCommand \__MOdiagram_two_mo_p_set_electrons:n
+ { > { \SplitArgument { 5 } { , } } m }
+ { \__MOdiagram_two_mo_p_set_electrons_aux:n #1 }
+
+\cs_new_protected:Npn \__MOdiagram_two_mo_p_set_electrons_aux:n #1#2#3#4#5#6
+ {
+ \tl_set:Nn \l__MOdiagram_MO_two_sigma_p_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_MO_two_sigmas_p_electron_tl { #6 }
+ \tl_set:Nn \l__MOdiagram_MO_two_piy_p_electron_tl { #2 }
+ \tl_set:Nn \l__MOdiagram_MO_two_piys_p_electron_tl { #4 }
+ \tl_set:Nn \l__MOdiagram_MO_two_piz_p_electron_tl { #3 }
+ \tl_set:Nn \l__MOdiagram_MO_two_pizs_p_electron_tl { #5 }
+ }
+
+% display 2sigma+pi/sigma*+pi* orbitals:
+\cs_new_protected:Npn \__MOdiagram_two_mo_p:
+ {
+ \bool_if:NT \l__MOdiagram_molecule_two_mo_p_bool
+ {
+ \bool_if:nF
+ { \l__MOdiagram_two_p_left_bool && \l__MOdiagram_two_p_right_bool }
+ { \msg_error:nnxx { MOdiagram } { missing-AO } { 2pMO } { 2p } }
+ \__MOdiagram_split_energy:nNN { two_p }
+ \l__MOdiagram_molecule_two_psigma_dim
+ \l__MOdiagram_molecule_two_psigmas_dim
+ \__MOdiagram_energy_range:N \l__MOdiagram_energy_gain_dim
+ \__MOdiagram_energy_range:N \l__MOdiagram_energy_loss_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2psigma)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim ,
+ \l__MOdiagram_energy_gain_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2psigma }
+ \__MOdiagram_get_electron_up:n { 2psigma }
+ \__MOdiagram_get_electron_down:n { 2psigma }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_sigma_p_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2psigma }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2psigma*)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim ,
+ \l__MOdiagram_energy_loss_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2psigma* }
+ \__MOdiagram_get_electron_up:n { 2psigma* }
+ \__MOdiagram_get_electron_down:n { 2psigma* }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_sigmas_p_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2psigma* }
+ \__MOdiagram_split_energy:nNN { two_p }
+ \l__MOdiagram_molecule_two_ppi_dim
+ \l__MOdiagram_molecule_two_ppis_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2piy)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim ,
+ \l__MOdiagram_energy_gain_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2piy }
+ \__MOdiagram_get_electron_up:n { 2piy }
+ \__MOdiagram_get_electron_down:n { 2piy }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_piy_p_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2piy }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2piy*)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim - \l__MOdiagram_AO_width_dim ,
+ \l__MOdiagram_energy_loss_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2piy* }
+ \__MOdiagram_get_electron_up:n { 2piy* }
+ \__MOdiagram_get_electron_down:n { 2piy* }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_piys_p_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2piy* }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2piz)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim ,
+ \l__MOdiagram_energy_gain_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2piz }
+ \__MOdiagram_get_electron_up:n { 2piz }
+ \__MOdiagram_get_electron_down:n { 2piz }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_piz_p_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2piz }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (2piz*)
+ at
+ (
+ \l__MOdiagram_molecule_position_dim + \l__MOdiagram_AO_width_dim ,
+ \l__MOdiagram_energy_loss_dim
+ )
+ {
+ \__MOdiagram_get_electron_color:n { 2piz* }
+ \__MOdiagram_get_electron_up:n { 2piz* }
+ \__MOdiagram_get_electron_down:n { 2piz* }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_MO_two_pizs_p_electron_tl }
+ { \tl_use:N \l__MOdiagram_electron_current_color_tl }
+ } ;
+ \__MOdiagram_get_orbital_label:n { 2piz* }
+ \__MOdiagram_draw:f
+ { \l__MOdiagram_lines_tl }
+ (2pz left.east) -- (2psigma.west) (2psigma.east) -- (2px right.west)
+ (2pz left.east) -- (2psigma*.west) (2psigma*.east) -- (2px right.west)
+ (2pz left.east) -- (2piy.west) (2piz.east) -- (2px right.west)
+ (2pz left.east) -- (2piy*.west) (2piz*.east) -- (2px right.west) ;
+ }
+ }
+
+% --------------------------------------------------------------------------- %
+% draw actual AO / MO
+\tl_new:N \l__MOdiagram_electron_color_tl
+
+\cs_new_protected:Npn \__MOdiagram_AO:nn #1#2
+ {
+ \group_begin:
+ \tl_set:Nn \l__MOdiagram_electron_color_tl { #2 }
+ \tikzpicture
+ \bool_if:NT \l__MOdiagram_AO_fancy_bool
+ {
+ \draw (0,0) -- ++(-.5*\l__MOdiagram_AO_width_dim,0) ;
+ \draw (2pt+\l__MOdiagram_AO_width_dim,0)
+ -- ++(.5*\l__MOdiagram_AO_width_dim,0) ;
+ }
+ \bool_if:NT \l__MOdiagram_AO_circle_bool
+ {
+ \draw (-.4142pt,0) ++(-.2071*\l__MOdiagram_AO_width_dim,0)
+ -- ++(-.25*\l__MOdiagram_AO_width_dim,0) ;
+ \draw (2.4142pt,0) ++(1.2071*\l__MOdiagram_AO_width_dim,0)
+ -- ++(.25*\l__MOdiagram_AO_width_dim,0) ;
+ }
+ \__MOdiagram_node:x
+ {
+ inner~sep = 0 ,
+ \bool_if:NT \l__MOdiagram_AO_square_bool { draw } ,
+ \bool_if:NT \l__MOdiagram_AO_circle_bool { circle , draw } ,
+ minimum~size =
+ \bool_if:NTF \l__MOdiagram_AO_square_bool
+ { 2pt+\l__MOdiagram_AO_width_dim }
+ {
+ \bool_if:NTF \l__MOdiagram_AO_circle_bool
+ { 1.4142*(2pt+\l__MOdiagram_AO_width_dim) }
+ { \l__MOdiagram_AO_width_dim }
+ } ,
+ \bool_if:NT \l__MOdiagram_AO_round_bool
+ { rounded~corners=2pt }
+ }
+ at (.5*\l__MOdiagram_AO_width_dim+1pt,0)
+ {
+ \tikz
+ {
+ \bool_if:nTF { \l__MOdiagram_AO_square_bool || \l__MOdiagram_AO_circle_bool }
+ { \draw[draw=none] (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; }
+ { \draw (0,0) -- ++(\l__MOdiagram_AO_width_dim,0) ; }
+ \tl_set:Nn \l__MOdiagram_tmpa_tl { #1 }
+ \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ }
+ \str_case:VnF \l__MOdiagram_tmpa_tl
+ {
+ { up }
+ {
+ \__MOdiagram_draw:f
+ { -left~to,semithick , \l__MOdiagram_electron_color_tl , inner~sep=0,outer~sep=0 }
+ (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim)
+ -- ++(0,.8*\l__MOdiagram_AO_width_dim) ;
+ }
+ { down }
+ {
+ \__MOdiagram_draw:f
+ { -left~to,semithick , \l__MOdiagram_electron_color_tl }
+ (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim)
+ -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ;
+ }
+ { pair }
+ {
+ \__MOdiagram_draw:f
+ { -left~to,semithick , \l__MOdiagram_electron_color_tl }
+ (\l__MOdiagram_AO_up_electron_tl*\l__MOdiagram_AO_width_dim,-.4*\l__MOdiagram_AO_width_dim)
+ -- ++(0,.8*\l__MOdiagram_AO_width_dim) ;
+ \__MOdiagram_draw:f
+ { -left~to,semithick , \l__MOdiagram_electron_color_tl }
+ (\l__MOdiagram_AO_down_electron_tl*\l__MOdiagram_AO_width_dim,.4*\l__MOdiagram_AO_width_dim)
+ -- ++(0,-.8*\l__MOdiagram_AO_width_dim) ;
+ }
+ }
+ {}
+ }
+ } ;
+ \endtikzpicture
+ \group_end:
+ }
+\cs_generate_variant:Nn \__MOdiagram_AO:nn { ff }
+
+% -------------------------------------------------------------------------- %
+% per default disable all AOs / MOs
+\cs_new_protected:Npn \__MOdiagram_atom_disable:
+ {
+ \bool_set_false:N \l__MOdiagram_atom_one_s_bool
+ \bool_set_false:N \l__MOdiagram_atom_two_s_bool
+ \bool_set_false:N \l__MOdiagram_atom_two_p_bool
+% \bool_set_false:N \l__MOdiagram_atom_three_s_bool
+% \bool_set_false:N \l__MOdiagram_atom_three_p_bool
+ }
+
+\cs_new_protected:Npn \__MOdiagram_molecule_disable:
+ { \bool_set_false:N \l__MOdiagram_molecule_one_mo_s_bool }
+
+% --------------------------------------------------------------------------- %
+% arbitrary placement of AOs / MOs
+\dim_new:N \l__MOdiagram_AO_dim % y
+\dim_new:N \l__MOdiagram_AO_position_dim % x
+
+\dim_new:N \l__MOdiagram_AO_px_shift_dim
+\dim_new:N \l__MOdiagram_AO_py_shift_dim
+\dim_new:N \l__MOdiagram_AO_pz_shift_dim
+
+\tl_new:N \l__MOdiagram_AO_px_electron_tl
+\tl_new:N \l__MOdiagram_AO_py_electron_tl
+\tl_new:N \l__MOdiagram_AO_pz_electron_tl
+
+\tl_new:N \l__MOdiagram_AO_x_electron_color_tl
+\tl_new:N \l__MOdiagram_AO_y_electron_color_tl
+\tl_new:N \l__MOdiagram_AO_z_electron_color_tl
+
+\bool_new:N \l__MOdiagram_AO_label_bool
+\bool_new:N \l__MOdiagram_AO_x_label_bool
+\bool_new:N \l__MOdiagram_AO_y_label_bool
+\bool_new:N \l__MOdiagram_AO_z_label_bool
+
+\tl_new:N \l__MOdiagram_AO_x_label_tl
+\tl_new:N \l__MOdiagram_AO_y_label_tl
+\tl_new:N \l__MOdiagram_AO_z_label_tl
+
+\bool_new:N \l__MOdiagram_AO_up_electron_bool
+\bool_new:N \l__MOdiagram_AO_x_up_electron_bool
+\bool_new:N \l__MOdiagram_AO_y_up_electron_bool
+\bool_new:N \l__MOdiagram_AO_z_up_electron_bool
+\tl_new:N \l__MOdiagram_AO_x_up_electron_tl
+\tl_new:N \l__MOdiagram_AO_y_up_electron_tl
+\tl_new:N \l__MOdiagram_AO_z_up_electron_tl
+
+\bool_new:N \l__MOdiagram_AO_down_electron_bool
+\bool_new:N \l__MOdiagram_AO_x_down_electron_bool
+\bool_new:N \l__MOdiagram_AO_y_down_electron_bool
+\bool_new:N \l__MOdiagram_AO_z_down_electron_bool
+\tl_new:N \l__MOdiagram_AO_x_down_electron_tl
+\tl_new:N \l__MOdiagram_AO_y_down_electron_tl
+\tl_new:N \l__MOdiagram_AO_z_down_electron_tl
+
+\tl_new:N \l__MOdiagram_AO_name_tl
+
+\bool_new:N \l__MOdiagram_AO_p_bool
+\bool_new:N \l__MOdiagram_AO_left_bool
+
+\int_new:N \g__MOdiagram_AO_name_int
+
+% read argument in s case:
+\cs_new_protected:Npn \__MOdiagram_AO_s_set:n #1
+ {
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_AO_s_set_aux:n #1 \q_stop }
+ {
+ \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
+ \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_AO_s_set_aux:n #1;#2 \q_stop
+ {
+ \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
+ \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #2 }
+ }
+
+% read argument in p case:
+\cs_new_protected:Npn \__MOdiagram_AO_p_set:n #1
+ {
+ \tl_if_in:onTF { #1 } { ; }
+ { \__MOdiagram_AO_p_set_aux:n #1 \q_stop }
+ {
+ \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
+ \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { pair }
+ \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { pair }
+ \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { pair }
+ }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_AO_p_set_aux:n #1;#2 \q_stop
+ {
+ \dim_set:Nn \l__MOdiagram_AO_dim { #1 cm }
+ \__MOdiagram_AO_p_set_electrons:n { #2 }
+ }
+\NewDocumentCommand \__MOdiagram_AO_p_set_electrons:n
+ { > { \SplitArgument { 2 } { , } } m }
+ { \__MOdiagram_AO_p_set_electrons_aux:n #1 }
+
+\cs_new_protected:Npn \__MOdiagram_AO_p_set_electrons_aux:n #1#2#3
+ {
+ \tl_set:Nn \l__MOdiagram_AO_px_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_py_electron_tl { #2 }
+ \tl_set:Nn \l__MOdiagram_AO_pz_electron_tl { #3 }
+ }
+
+\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_x_label:n #1
+ {
+ \bool_if:nT { \l__MOdiagram_AO_x_label_bool || \l__MOdiagram_AO_label_bool }
+ {
+ \__MOdiagram_node:x
+ { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
+ at ( #1 . south )
+ {
+ \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__MOdiagram_AO_x_label_tl
+ } ;
+ }
+ }
+\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_x_label:n { o }
+
+\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_y_label:n #1
+ {
+ \bool_if:nT { \l__MOdiagram_AO_y_label_bool || \l__MOdiagram_AO_label_bool }
+ {
+ \__MOdiagram_node:x
+ { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
+ at ( #1 . south )
+ {
+ \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__MOdiagram_AO_y_label_tl
+ } ;
+ }
+ }
+\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_y_label:n { o }
+
+\cs_new_protected:Npn \__MOdiagram_AO_get_orbital_z_label:n #1
+ {
+ \bool_if:nT { \l__MOdiagram_AO_z_label_bool || \l__MOdiagram_AO_label_bool }
+ {
+ \__MOdiagram_node:x
+ { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
+ at ( #1 . south )
+ {
+ \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__MOdiagram_AO_z_label_tl
+ } ;
+ }
+ }
+\cs_generate_variant:Nn \__MOdiagram_AO_get_orbital_z_label:n { o }
+
+% these are going to be our arguments
+\keys_define:nn { MOdiagram / AO }
+ {
+ type .choice: ,
+ type / s .code:n = { \bool_set_false:N \l__MOdiagram_AO_p_bool } ,
+ type / p .code:n = { \bool_set_true:N \l__MOdiagram_AO_p_bool }
+ }
+
+\keys_define:nn { MOdiagram / AO / properties }
+ {
+ color .code:n =
+ {
+ \tl_set:Nn \l__MOdiagram_AO_x_electron_color_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_y_electron_color_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_z_electron_color_tl { #1 }
+ } ,
+ color[x] .tl_set:N = \l__MOdiagram_AO_x_electron_color_tl ,
+ color[y] .tl_set:N = \l__MOdiagram_AO_y_electron_color_tl ,
+ color[z] .tl_set:N = \l__MOdiagram_AO_z_electron_color_tl ,
+ label .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_label_bool
+ \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 }
+ } ,
+ label[x] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_x_label_bool
+ \tl_set:Nn \l__MOdiagram_AO_x_label_tl { #1 }
+ } ,
+ label[y] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_y_label_bool
+ \tl_set:Nn \l__MOdiagram_AO_y_label_tl { #1 }
+ } ,
+ label[z] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_z_label_bool
+ \tl_set:Nn \l__MOdiagram_AO_z_label_tl { #1 }
+ } ,
+ up-el-pos .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_up_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_z_up_electron_tl { #1 }
+ } ,
+ up-el-pos[x] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_x_up_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_x_up_electron_tl { #1 }
+ } ,
+ up-el-pos[y] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_y_up_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 }
+ } ,
+ up-el-pos[z] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_z_up_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_y_up_electron_tl { #1 }
+ } ,
+ down-el-pos .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_down_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 }
+ } ,
+ down-el-pos[x] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_x_down_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_x_down_electron_tl { #1 }
+ } ,
+ down-el-pos[y] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_y_down_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_y_down_electron_tl { #1 }
+ } ,
+ down-el-pos[z] .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_AO_z_down_electron_bool
+ \tl_set:Nn \l__MOdiagram_AO_z_down_electron_tl { #1 }
+ }
+ }
+
+% AO[<name>](<x-coord>){<type>}[<keyval>]{<AO-spec>}
+\NewDocumentCommand \__MOdiagram_arbitrary_AO: { o D(){0cm} m o m }
+ {
+ \group_begin:
+ \IfNoValueTF { #1 }
+ {
+ \int_gincr:N \g__MOdiagram_AO_name_int
+ \tl_set:Nn \l__MOdiagram_AO_name_tl
+ { AO \int_use:N \g__MOdiagram_AO_name_int }
+ }
+ { \tl_set:Nn \l__MOdiagram_AO_name_tl { #1 } }
+ \IfNoValueF { #4 }
+ { \keys_set:nn { MOdiagram / AO / properties } { #4 } }
+ \keys_set:nn { MOdiagram / AO } { type = #3 }
+ \bool_if:NTF \l__MOdiagram_AO_p_bool
+ { \__MOdiagram_AO_p_set:n { #5 } }
+ { \__MOdiagram_AO_s_set:n { #5 } }
+ \dim_set:Nn \l__MOdiagram_AO_position_dim { #2 }
+ \__MOdiagram_p_orbitals_shift:nnn { 0 } { 2 } { 4 }
+ \__MOdiagram_energy_range:N \l__MOdiagram_AO_dim
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ (
+ \tl_use:N \l__MOdiagram_AO_name_tl
+ \bool_if:NT \l__MOdiagram_AO_p_bool { x }
+ )
+ at
+ (
+ \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_px_shift_dim ,
+ \l__MOdiagram_AO_dim
+ )
+ {
+ \bool_if:nT
+ {
+ \l__MOdiagram_AO_up_electron_bool ||
+ \l__MOdiagram_AO_x_up_electron_bool
+ }
+ {
+ \__MOdiagram_AO_place_electron:nx { 0 }
+ { \tl_use:N \l__MOdiagram_AO_x_up_electron_tl }
+ }
+ \bool_if:nT
+ {
+ \l__MOdiagram_AO_down_electron_bool ||
+ \l__MOdiagram_AO_x_down_electron_bool
+ }
+ {
+ \__MOdiagram_AO_place_electron:nx { 1 }
+ { \tl_use:N \l__MOdiagram_AO_x_down_electron_tl }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_px_electron_tl }
+ { \tl_use:N \l__MOdiagram_AO_x_electron_color_tl }
+ } ;
+ \__MOdiagram_AO_get_orbital_x_label:o
+ {
+ \tl_use:N \l__MOdiagram_AO_name_tl
+ \bool_if:NT \l__MOdiagram_AO_p_bool { x }
+ }
+ \bool_if:NT \l__MOdiagram_AO_p_bool
+ {
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ ( \tl_use:N \l__MOdiagram_AO_name_tl y )
+ at
+ (
+ \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_py_shift_dim ,
+ \l__MOdiagram_AO_dim
+ )
+ {
+ \bool_if:nT
+ {
+ \l__MOdiagram_AO_up_electron_bool ||
+ \l__MOdiagram_AO_y_up_electron_bool
+ }
+ {
+ \__MOdiagram_AO_place_electron:nx { 0 }
+ { \tl_use:N \l__MOdiagram_AO_y_up_electron_tl }
+ }
+ \bool_if:nT
+ {
+ \l__MOdiagram_AO_down_electron_bool ||
+ \l__MOdiagram_AO_y_down_electron_bool
+ }
+ {
+ \__MOdiagram_AO_place_electron:nx { 1 }
+ { \tl_use:N \l__MOdiagram_AO_y_down_electron_tl }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_py_electron_tl }
+ { \tl_use:N \l__MOdiagram_AO_y_electron_color_tl }
+ } ;
+ % `o' expansion doesn't seem to make sense here:
+ \__MOdiagram_AO_get_orbital_y_label:o { \tl_use:N \l__MOdiagram_AO_name_tl y }
+ \__MOdiagram_node:n { inner~sep=0 , outer~sep=0 }
+ ( \tl_use:N \l__MOdiagram_AO_name_tl z )
+ at
+ (
+ \l__MOdiagram_AO_position_dim + \l__MOdiagram_atom_pz_shift_dim ,
+ \l__MOdiagram_AO_dim
+ )
+ {
+ \bool_if:nT
+ {
+ \l__MOdiagram_AO_up_electron_bool ||
+ \l__MOdiagram_AO_z_up_electron_bool
+ }
+ {
+ \__MOdiagram_AO_place_electron:nx { 0 }
+ { \tl_use:N \l__MOdiagram_AO_z_up_electron_tl }
+ }
+ \bool_if:nT
+ {
+ \l__MOdiagram_AO_down_electron_bool ||
+ \l__MOdiagram_AO_z_down_electron_bool
+ }
+ {
+ \__MOdiagram_AO_place_electron:nx { 1 }
+ { \tl_use:N \l__MOdiagram_AO_z_down_electron_tl }
+ }
+ \__MOdiagram_AO:ff
+ { \tl_use:N \l__MOdiagram_AO_pz_electron_tl }
+ { \tl_use:N \l__MOdiagram_AO_z_electron_color_tl }
+ } ;
+ \__MOdiagram_AO_get_orbital_z_label:o
+ { \tl_use:N \l__MOdiagram_AO_name_tl z }
+ }
+ \group_end:
+ }
+
+% --------------------------------------------------------------------------- %
+% connect arbitrary AOs / MOs
+\NewDocumentCommand \connect { m }
+ {
+ \clist_map_variable:nNn { #1 } \l__MOdiagram_tmpa_tl
+ {
+ \tl_remove_all:Nn \l__MOdiagram_tmpa_tl { ~ }
+ \tl_if_blank:VF \l__MOdiagram_tmpa_tl
+ {
+ \__MOdiagram_detect_nodes:x { \l__MOdiagram_tmpa_tl }
+ \tl_if_in:NnF \l__MOdiagram_node_A_tl { . }
+ { \tl_put_right:Nn \l__MOdiagram_node_A_tl { . east } }
+ \tl_if_in:NnF \l__MOdiagram_node_B_tl { . }
+ { \tl_put_right:Nn \l__MOdiagram_node_B_tl { . west } }
+ \__MOdiagram_draw_connection:xxx
+ { \tl_use:N \l__MOdiagram_lines_tl }
+ { \tl_use:N \l__MOdiagram_node_A_tl }
+ { \tl_use:N \l__MOdiagram_node_B_tl }
+ }
+ }
+ }
+
+\NewDocumentCommand \__MOdiagram_detect_nodes:n { > { \SplitArgument { 1 } { & } } m }
+ { \__MOdiagram_detect_nodes_aux_i:nn #1 }
+\cs_generate_variant:Nn \__MOdiagram_detect_nodes:n { x }
+
+\cs_new_protected:Npn \__MOdiagram_detect_nodes_aux_i:nn #1#2
+ {
+ \tl_set:Nn \l__MOdiagram_node_A_tl { #1 }
+ \tl_set:Nn \l__MOdiagram_node_B_tl { #2 }
+ }
+
+\cs_new:Npn \__MOdiagram_draw_connection:nnn #1#2#3
+ { \draw[#1] (#2) -- (#3) ; }
+\cs_generate_variant:Nn \__MOdiagram_draw_connection:nnn { xxx }
+
+% --------------------------------------------------------------------------- %
+% orbital labels
+\prop_new:N \l__MOdiagram_orbital_label_prop
+\tl_set:Nn \l__MOdiagram_orbital_label_fontsize_tl { \small }
+
+\cs_new:Npn \__MOdiagram_orbital_label_set:n #1
+ { \keys_set:nn { MOdiagram / label } { #1 } }
+
+\cs_new_protected:Npn \__MOdiagram_get_orbital_label:n #1
+ {
+ \tl_clear:N \l__MOdiagram_tmpa_tl
+ \tl_clear:N \l__MOdiagram_tmpb_tl
+ \prop_get:NnNT \l__MOdiagram_orbital_label_prop { #1 } \l__MOdiagram_tmpa_tl
+ {
+ \__MOdiagram_node:x
+ { below , \tl_use:N \l__MOdiagram_orbital_label_style_tl }
+ at ( #1 . south )
+ {
+ \tl_use:N \l__MOdiagram_orbital_label_fontsize_tl
+ \tl_use:N \l__MOdiagram_tmpa_tl
+ } ;
+ }
+ }
+
+\keys_define:nn { MOdiagram / label }
+ {
+ 1sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { #1 } } ,
+ 1sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { #1 } } ,
+ 2sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { #1 } } ,
+ 2sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { #1 } } ,
+ 2pxleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { #1 } } ,
+ 2pxright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { #1 } } ,
+ 2pyleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { #1 } } ,
+ 2pyright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { #1 } } ,
+ 2pzleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { #1 } } ,
+ 2pzright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { #1 } } ,
+ 1sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { #1 } } ,
+ 1sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { #1 } } ,
+ 2sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { #1 } } ,
+ 2sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { #1 } } ,
+ 2psigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { #1 } } ,
+ 2psigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { #1 } } ,
+ 2piy .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { #1 } } ,
+ 2piy* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { #1 } } ,
+ 2piz .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { #1 } } ,
+ 2piz* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { #1 } }
+ }
+
+\char_set_catcode_math_subscript:N \@
+\cs_new_protected:Npn \__MOdiagram_set_labels:
+ {
+ \bool_if:NT \l__MOdiagram_AO_labels_bool
+ {
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sleft } { 1s }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sright } { 1s }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sleft } { 2s }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sright } { 2s }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxleft } { 2p$@x$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pxright } { 2p$@x$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyleft } { 2p$@y$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pyright } { 2p$@y$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzleft } { 2p$@z$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2pzright } { 2p$@z$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma } { 1\chemsigma$@s$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 1sigma* } { 1\chemsigma$^*@s$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma } { 2\chemsigma$@s$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2sigma* } { 2\chemsigma$^*@s$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma } { 2\chemsigma$@x$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2psigma* } { 2\chemsigma$^*@x$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy } { 2\chempi$@y$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piy* } { 2\chempi$^*@y$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz } { 2\chempi$@z$ }
+ \prop_put:Nnn \l__MOdiagram_orbital_label_prop { 2piz* } { 2\chempi$^*@z$ }
+ }
+ }
+\char_set_catcode_letter:N \@
+
+% --------------------------------------------------------------------------- %
+% electron colours
+\prop_new:N \l__MOdiagram_electron_color_prop
+\tl_new:N \l__MOdiagram_electron_current_color_tl
+
+\cs_new:Npn \__MOdiagram_electron_color_set:n #1
+ { \keys_set:nn { MOdiagram / color } { #1 } }
+
+\cs_new_protected:Npn \__MOdiagram_get_electron_color:n #1
+ {
+ \tl_clear:N \l__MOdiagram_tmpa_tl
+ \tl_clear:N \l__MOdiagram_tmpb_tl
+ \prop_get:NnNT \l__MOdiagram_electron_color_prop { #1 } \l__MOdiagram_tmpa_tl
+ { \tl_set_eq:NN \l__MOdiagram_electron_current_color_tl \l__MOdiagram_tmpa_tl }
+ }
+
+\keys_define:nn { MOdiagram / color }
+ {
+ 1sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sleft } { #1 } } ,
+ 1sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sright } { #1 } } ,
+ 2sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sleft } { #1 } } ,
+ 2sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sright } { #1 } } ,
+ 2pxleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxleft } { #1 } } ,
+ 2pxright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pxright } { #1 } } ,
+ 2pyleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyleft } { #1 } } ,
+ 2pyright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pyright } { #1 } } ,
+ 2pzleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzleft } { #1 } } ,
+ 2pzright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2pzright } { #1 } } ,
+ 1sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma } { #1 } } ,
+ 1sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 1sigma* } { #1 } } ,
+ 2sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma } { #1 } } ,
+ 2sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2sigma* } { #1 } } ,
+ 2psigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma } { #1 } } ,
+ 2psigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2psigma* } { #1 } } ,
+ 2piy .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy } { #1 } } ,
+ 2piy* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piy* } { #1 } } ,
+ 2piz .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz } { #1 } } ,
+ 2piz* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_color_prop { 2piz* } { #1 } }
+ }
+
+% --------------------------------------------------------------------------- %
+% electron positions
+\prop_new:N \l__MOdiagram_electron_up_prop
+
+\cs_new:Npn \__MOdiagram_electron_up_set:n #1
+ { \keys_set:nn { MOdiagram / up-pos } { #1 } }
+
+\cs_new_protected:Npn \__MOdiagram_get_electron_up:n #1
+ {
+ \tl_clear:N \l__MOdiagram_tmpa_tl
+ \tl_clear:N \l__MOdiagram_tmpb_tl
+ \prop_get:NnNT \l__MOdiagram_electron_up_prop { #1 } \l__MOdiagram_tmpa_tl
+ { \tl_set_eq:NN \l__MOdiagram_AO_up_electron_tl \l__MOdiagram_tmpa_tl }
+ }
+
+\keys_define:nn { MOdiagram / up-pos }
+ {
+ 1sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sleft } { #1 } } ,
+ 1sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sright } { #1 } } ,
+ 2sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sleft } { #1 } } ,
+ 2sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sright } { #1 } } ,
+ 2pxleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxleft } { #1 } } ,
+ 2pxright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pxright } { #1 } } ,
+ 2pyleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyleft } { #1 } } ,
+ 2pyright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pyright } { #1 } } ,
+ 2pzleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzleft } { #1 } } ,
+ 2pzright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2pzright } { #1 } } ,
+ 1sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma } { #1 } } ,
+ 1sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 1sigma* } { #1 } } ,
+ 2sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma } { #1 } } ,
+ 2sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2sigma* } { #1 } } ,
+ 2psigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma } { #1 } } ,
+ 2psigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2psigma* } { #1 } } ,
+ 2piy .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy } { #1 } } ,
+ 2piy* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piy* } { #1 } } ,
+ 2piz .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz } { #1 } } ,
+ 2piz* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_up_prop { 2piz* } { #1 } }
+ }
+
+\prop_new:N \l__MOdiagram_electron_down_prop
+
+\cs_new:Npn \__MOdiagram_electron_down_set:n #1
+ { \keys_set:nn { MOdiagram / down-pos } { #1 } }
+
+\cs_new_protected:Npn \__MOdiagram_get_electron_down:n #1
+ {
+ \tl_clear:N \l__MOdiagram_tmpa_tl
+ \tl_clear:N \l__MOdiagram_tmpb_tl
+ \prop_get:NnNT \l__MOdiagram_electron_down_prop { #1 } \l__MOdiagram_tmpa_tl
+ { \tl_set_eq:NN \l__MOdiagram_AO_down_electron_tl \l__MOdiagram_tmpa_tl }
+ }
+
+\keys_define:nn { MOdiagram / down-pos }
+ {
+ 1sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sleft } { #1 } } ,
+ 1sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sright } { #1 } } ,
+ 2sleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sleft } { #1 } } ,
+ 2sright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sright } { #1 } } ,
+ 2pxleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxleft } { #1 } } ,
+ 2pxright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pxright } { #1 } } ,
+ 2pyleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyleft } { #1 } } ,
+ 2pyright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pyright } { #1 } } ,
+ 2pzleft .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzleft } { #1 } } ,
+ 2pzright .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2pzright } { #1 } } ,
+ 1sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma } { #1 } } ,
+ 1sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 1sigma* } { #1 } } ,
+ 2sigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma } { #1 } } ,
+ 2sigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2sigma* } { #1 } } ,
+ 2psigma .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma } { #1 } } ,
+ 2psigma* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2psigma* } { #1 } } ,
+ 2piy .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy } { #1 } } ,
+ 2piy* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piy* } { #1 } } ,
+ 2piz .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz } { #1 } } ,
+ 2piz* .code:n =
+ { \prop_put:Nnn \l__MOdiagram_electron_down_prop { 2piz* } { #1 } }
+ }
+
+% --------------------------------------------------------------------------- %
+% energy axis
+\dim_new:N \l_energy_axis_dim
+\dim_set:Nn \l_energy_axis_dim { 0pt }
+
+\tl_new:N \l__MOdiagram_Eaxis_head_tl
+\tl_set:Nn \l__MOdiagram_Eaxis_head_tl { latex }
+\tl_new:N \l__MOdiagram_Eaxis_title_tl
+
+\bool_new:N \l__MOdiagram_Eaxis_title_bool
+\bool_set_false:N \l__MOdiagram_Eaxis_title_bool
+
+\NewDocumentCommand \__MOdiagram_EnergyAxis: { o }
+ {
+ \IfNoValueF { #1 } { \keys_set:nn { MOdiagram / axis } { #1 } }
+ \__MOdiagram_draw:f { - \tl_use:N \l__MOdiagram_Eaxis_head_tl }
+ (\l_energy_axis_dim , \g__MOdiagram_min_energy_dim - 1cm )
+ --
+ (\l_energy_axis_dim , \g__MOdiagram_max_energy_dim + 1cm )
+ \bool_if:NT \l__MOdiagram_Eaxis_title_bool
+ { node [ above ] { \tl_use:N \l__MOdiagram_Eaxis_title_tl } }
+ ;
+ }
+
+\keys_define:nn { MOdiagram / axis }
+ {
+ title .code:n =
+ {
+ \bool_set_true:N \l__MOdiagram_Eaxis_title_bool
+ \tl_set:Nn \l__MOdiagram_Eaxis_title_tl { #1 }
+ } ,
+ title .default:n = energy ,
+ head .tl_set:N = \l__MOdiagram_Eaxis_head_tl ,
+ head .default:n = >
+ }
+
+% --------------------------------------------------------------------------- %
+% tikz helper functions
+\cs_new:Npn \__MOdiagram_node:n #1
+ { \node [ #1 ] }
+\cs_generate_variant:Nn \__MOdiagram_node:n { f,x }
+
+\cs_new:Npn \__MOdiagram_draw:n #1
+ { \draw [ #1 ] }
+\cs_generate_variant:Nn \__MOdiagram_draw:n { f }
+
+\cs_new:Npn \__MOdiagram_tikz:nn #1
+ { \tikz [ #1 ] }
+\cs_generate_variant:Nn \__MOdiagram_tikz:nn { fn,xn }
+
+\cs_new:Npn \__MOdiagram_tikzpicture:n #1
+ { \tikzpicture [ #1 ] }
+\cs_generate_variant:Nn \__MOdiagram_tikzpicture:n { f }
+
+\tex_endinput:D
+
+% --------------------------------------------------------------------------- %
+Version history
+2011/09/25 version 0.1 - first upload to CTAN
+2011/10/27 version 0.2 - \atom, \molecule, \AO, \EnergyAxis only defined within
+ the MOdiagram environment
+ - bugfix in energy splitting process
+ - bugfix: wrong labelling of plain empty orbitals
+ - different values for energy gain and loss possible
+ - default values for the AO and MO; if empty values are
+ used, the ";" and "," can be omitted
+ - default node names for the arbitrary AOs
+ - horizontal shift of electrons possible
+ - customization of atom- and molecule names possible
+2013/04/28 version 0.2c - fix: adapt to deprecated expl3 command
+2014/05/12 version 0.2d - fix: adapt to deprecated expl3 command
+ - change dependency from `textgreek' to `chemgreek'
+2014/06/28 version 0.2e - fix: adapt to deprecated expl3 command
+2015/07/19 version 0.2f - fix: adapt to deprecated expl3 command
+2015/09/23 version 0.2g - fix: adapt to deprecated expl3 command
+
+TODO
+- 3s, 3p , 3sMO , 3pMO , 4s , sp3
+- energy axis: ticks? at orbital heights?
+- electron configuration
+- localisation for the energy axis title using the translator package
+- Default-Einheit (bislang cm) ändern können?