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author | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
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committer | Norbert Preining <norbert@preining.info> | 2019-09-02 13:46:59 +0900 |
commit | e0c6872cf40896c7be36b11dcc744620f10adf1d (patch) | |
tree | 60335e10d2f4354b0674ec22d7b53f0f8abee672 /macros/latex/contrib/modiagram/modiagram.sty |
Initial commit
Diffstat (limited to 'macros/latex/contrib/modiagram/modiagram.sty')
-rw-r--r-- | macros/latex/contrib/modiagram/modiagram.sty | 2090 |
1 files changed, 2090 insertions, 0 deletions
diff --git a/macros/latex/contrib/modiagram/modiagram.sty b/macros/latex/contrib/modiagram/modiagram.sty new file mode 100644 index 0000000000..b240da4c61 --- /dev/null +++ b/macros/latex/contrib/modiagram/modiagram.sty @@ -0,0 +1,2090 @@ +% -------------------------------------------------------------------------- +% 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? |