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fermisurfer: Commit

fermisurfer Git


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Revision7f89ca484751d5204e14a9a32860877dfa749439 (tree)
Zeit2016-04-21 17:08:48
Autormitsuaki1987 <kawamitsuaki@gmai...>
Commitermitsuaki1987

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Add example for bxsf2frmsf

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--- a/doc/manual_right_en.html
+++ b/doc/manual_right_en.html
@@ -18,7 +18,7 @@
1818 <body bgcolor="CCFFCC">
1919
2020 <center><h1>Manual for FermiSurfer</h1></center>
21- <center><h2>Version 1.5</h2></center>
21+ <center><h2>Version 1.6</h2></center>
2222 <center><h2>Mitsuaki Kawamura</h2></center>
2323
2424 <hr>
@@ -54,11 +54,14 @@
5454 <hr><h1><a name="files-in-this-package">3, Files in this package</a></h1>
5555
5656 <dl>
57- <p><code>bin/fermisurfer.exe</code> : Executable for Windows</p>
57+ <p><code>bin/fermisurfer.exe</code> : Executable for Windows (Main program)</p>
58+ <p><code>bin/bxsf2frmsf.exe</code> : Executable for Windows (Utility to convert file)</p>
5859 <p><code>doc/manual_en.pdf</code> : Manual (English)</p>
5960 <p><code>doc/manual_ja.pdf</code> : Manual (Japanese)</p>
60- <p><code>examples/mgb2_vfz.frmsf</code> : Sample input file</p>
61- <p><code>src/fermisurfer.c</code> : Source file</p>
61+ <p><code>examples/mgb2_vfz.frmsf</code> : Sample input file for <code>fermisurfer</code></p>
62+ <p><code>examples/pb.bxsf</code> : Sample input file for <code>bxsf2frmsf</code></p>
63+ <p><code>src/fermisurfer.c</code> : Source file (Main program)</p>
64+ <p><code>src/bxsf2frmsf.c</code> : Source file (Utility to convert file)</p>
6265 <p><code>src/Makefile</code> : Makefile for Linux & Mac OSX</p>
6366 </dl>
6467
@@ -109,7 +112,9 @@ $ make install
109112
110113 <hr><h2 id="installation-in-windows">4.3, Installation in Windows</h2>
111114
112- <p>Use an executable <code>bin/fermisurfer.exe</code></p>
115+ <p>Use an executable <code>bin/fermisurfer.exe</code> .
116+ You can also compile <code>fermisurfer</code> manually
117+ by using freeglut library.</p>
113118
114119 <hr><h1><a name="input-file">5, Input file</a></h1>
115120
@@ -123,9 +128,6 @@ $ make install
123128 <li><p>The orbital energy at each band and $k$ (We call it "energy") .</p></li>
124129 <li><p>Variables that you want to plot with color (We call it "matrix elements").</p></li>
125130 </ul>
126- <p>This program supports two kind of uniform $k$ grid,
127- a grid (${\rm \Gamma}$ centered) and grid with a half-grid shift.
128- The latter is used when the matrix element becomes singular at ${\rm \Gamma}$.</p>
129131 <p>The input file is as follows (<code>mgb2_vfz.fs</code>):</p>
130132 <pre><code>
131133 40 40 36 (1)
@@ -154,18 +156,84 @@ $ make install
154156 -10.315671
155157 </code></pre>
156158 <ol>
157- <li><p>The $k$ point grid</p></li>
158- <li><p>0 for ${\rm \Gamma}$ centered grid. 1 for shifted grid.</p></li>
159+ <li><p>The number of $k$ in each direction</p></li>
160+ <li><p>Switch to specify type of $k$ grid (Choose from <code>0, 1, 2</code>)</p>
161+ <p>$k$ grid is represented as follows:<p>
162+ <p>$$\begin{aligned}
163+ {\boldsymbol k}_{i,j,k} =
164+ x_i {\boldsymbol b}_1
165+ +y_j {\boldsymbol b}_2
166+ +z_k {\boldsymbol b}_3,
167+ \end{aligned}$$</p>
168+ where $i, j, k = 1 \cdots N_1, 1 \cdots N_2, 1 \cdots N_3$,
169+ and $N_1, N_2, N_3$ are the number of $k$ in each direction.
170+ </p>$x_i, y_j,z_k$ can be chosen from below:</p>
171+ <ul>
172+ <li><p><code>0</code> (Monkhorst-Pack grid) :
173+ $x_i = \frac{2 i - 1 - N_1}{2 N_1}$</p>
174+ </li>
175+ <li><p><code>1</code> :
176+ $x_i = \frac{i - 1}{N_1}$</p>
177+ </li>
178+ <li><p><code>2</code> :
179+ $x_i = \frac{2 i - 1}{2 N_1}$</p>
180+ </li>
181+ </ul>
182+ </li>
159183 <li><p>The number of bands</p></li>
160184 <li><p>Reciprocal lattice vector 1 (arbitrary unit)</p></li>
161185 <li><p>Reciprocal lattice vector 2</p></li>
162186 <li><p>Reciprocal lattice vector 3</p></li>
163- <li><p>Energy</p></li>
164- <li><p>Matrix elements</p></li>
187+ <li><p>Energy</p>
188+ <p><code>fermisurfer</code> assume that the Fermi energy is <code>0.0</code>
189+ in the default.
190+ You can shift the Fermi energy by using
191+ <code>Shift Fermi Energy</code> menu described at the section 6.5.</p></li>
192+ <li><p>Matrix elements</p>
193+ <p>If you have no quantity to plot on Fermi surfaces,
194+ please use <code>Unicolor</code> switch in
195+ <code>Color scale mode</code> menu described at section 6.7.
196+ In that case, although this &quot;Matrix elements&quot;
197+ is not used by <code>fermisurfer</code>,
198+ please fill them with arbitrary numbers.</p>
199+ </li>
165200 </ol>
166201
202+ <hr><h2>5.2, Converting bxsf file</h2>
203+
204+ <p>
205+ You can generate input files for <code>fermisurfer</code> from
206+ an input file for XCrysDen (the bxsf format)
207+ by using the utility program <code>bxsf2frmsf</code>.
208+ </p>
209+ <p>使い方は次のとおりです.<code>examples/</code>ディレクトリにある<code>pb.bxsf</code>
210+ ファイルを例として使います.</p>
211+
212+ <h3>5.2.1, For Linuxの場合</h2>
213+
214+ <p>You can launch generated executable as follows:</p>
215+ <pre><code>
216+$ bxsf2frmsf pb.bxsf
217+ </code></pre>
218+ <p>You need a space between the command and input-file name.
219+ After it finishes, the following files are generated:</p>
220+ <ul>
221+ <li><code>pb_vf.frmsf</code>: Absolute value of the Fermi velocity</li>
222+ <li><code>pb_vfx.frmsf</code>: $x$ component of the Fermi velocity</li>
223+ <li><code>pb_vfy.frmsf</code>: $y$ component of the Fermi velocity</li>
224+ <li><code>pb_vfz.frmsf</code>: $z$ component of the Fermi velocity</li>
225+ <li><code>pb_vfa1.frmsf</code>: Component of the Fermi velocity (along ${a_1}$)</li>
226+ <li><code>pb_vfa2.frmsf</code>: Component of the Fermi velocity (along ${a_2}$)</li>
227+ <li><code>pb_vfa3.frmsf</code>: Component of the Fermi velocity (along ${a_3}$)</li>
228+ </ul>
229+
230+ <h3>5.2.2, For Windows</h3>
231+
232+ <p>Click mouse right button on the input file.
233+ Choose "Open With ..." menu, then choose <code>bxsf2frmsf.exe</code>.</p>
234+
167235 <hr><h2 id="how-to-produce-the-input-file-in-c-and-fortran-programs">
168- 5.2, How to produce the input file in C and fortran programs</h2>
236+ 5.3, How to produce the input file in C and fortran programs</h2>
169237
170238 <p>fortran</p>
171239 <pre><code>
@@ -216,19 +284,19 @@ $ make install
216284
217285 FILE* fo;
218286 int ibnd, ik1, ik2, ik3;
219-
220- fo = fopen(&quot;sample.fs&quot;, &quot;w&quot;);
221- ierr = fprintf(fo, &quot;%d %d %d&quot;, nk1, nk2, nk3);
222- ierr = fprintf(fo, &quot;%d, iswitch);
223- ierr = fprintf(fo, &quot;%d, nbnd);
224- ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec1[0], bvec1[1], bvec1[2]);
225- ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec2[0], bvec2[1], bvec2[2]);
226- ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec3[0], bvec3[1], bvec3[2]);
287+
288+ fo = fopen(“sample.frmsf”, “w”);
289+ ierr = fprintf(fo, &quot;%d %d %d\n&quot;, nk1, nk2, nk3);
290+ ierr = fprintf(fo, &quot;%d\n&quot;, iswitch);
291+ ierr = fprintf(fo, &quot;%d\n&quot;, nbnd);
292+ ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec1[0], bvec1[1], bvec1[2]);
293+ ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec2[0], bvec2[1], bvec2[2]);
294+ ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec3[0], bvec3[1], bvec3[2]);
227295 for (ibnd = 0; ibnd &lt; nbnd; ++ibnd) {
228296 for (ik1 = 0; ik1 &lt; nk1; ++ik1) {
229297 for (ik2 = 0; ik2 &lt; nk2; ++ik2) {
230298 for (ik3 = 0; ik3 &lt; nk3; ++ik3) {
231- ierr = fprintf(fo, &quot;%e&quot;, eig[ibnd][ik1][ik2][ik3]);
299+ ierr = fprintf(fo, &quot;%e\n&quot;, eig[ibnd][ik1][ik2][ik3]);
232300 }
233301 }
234302 }
@@ -237,7 +305,7 @@ $ make install
237305 for (ik1 = 0; ik1 &lt; nk1; ++ik1) {
238306 for (ik2 = 0; ik2 &lt; nk2; ++ik2) {
239307 for (ik3 = 0; ik3 &lt; nk3; ++ik3) {
240- ierr = fprintf(fo, &quot;%e&quot;, x[ibnd][ik1][ik2][ik3]);
308+ ierr = fprintf(fo, &quot;%e\n&quot;, x[ibnd][ik1][ik2][ik3]);
241309 }
242310 }
243311 }
@@ -427,6 +495,12 @@ Fermi energy shift :
427495
428496 <p>This finishes <code>fermisurfer</code>.</p>
429497
498+ <hr><h2>6.14, Saving images</h2>
499+
500+ <p><code>fermisurfer</code> does not have any functions to
501+ save images to a file.
502+ Please use the screenshot on your PC.</p>
503+
430504 <hr><h1><a name="gallery">7, Gallery</a></h1>
431505
432506 <p>Contributions of each Fermi surfaces to the Hall effect in IrO$_2$
--- a/doc/manual_right_ja.html
+++ b/doc/manual_right_ja.html
@@ -18,7 +18,7 @@
1818 <body bgcolor="CCFFCC">
1919
2020 <center><h1>FermiSurferマニュアル</h1></center>
21- <center><h2>バージョン1.5</h2></center>
21+ <center><h2>バージョン1.6</h2></center>
2222 <center><h2>河村光晶</h2></center>
2323
2424 <hr><a name="hajimeni"><h1>1, はじめに</h1></a>
@@ -53,11 +53,14 @@
5353 <a name="filesinthispackage"><h1>3, このパッケージに含まれているファイル</h1></a>
5454
5555 <dl>
56- <p><code>bin/fermisurfer.exe</code> : Windows用実行ファイル</p>
56+ <p><code>bin/fermisurfer.exe</code> : Windows用実行ファイル(本体)</p>
57+ <p><code>bin/bxsf2frmsf.exe</code> : Windows用実行ファイル(ファイル変換用ユーティリティ)</p>
5758 <p><code>doc/manual_en.pdf</code> : マニュアル(英語)</p>
5859 <p><code>doc/manual_ja.pdf</code> : マニュアル(日本語)</p>
5960 <p><code>examples/mgb2_vfz.frmsf</code> : サンプル入力ファイル</p>
60- <p><code>src/fermisurfer.c</code> : ソースファイル</p>
61+ <p><code>examples/pb.bxsf</code> : サンプル入力ファイル</p>
62+ <p><code>src/fermisurfer.c</code> : ソースファイル(本体)</p>
63+ <p><code>src/bxsf2frmsf.c</code> : ソースファイル(ファイル変換用ユーティリティ)</p>
6164 <p><code>src/Makefile</code> : Makefile</p>
6265 </dl>
6366
@@ -82,12 +85,13 @@ $ sudo yum install freeglut-devel.x86_64
8285 <li><p>メイク</p>
8386 <pre><code>
8487 $ cd ./src
85-$ make fermisurfer
88+$ make all
8689 $ make install
8790 </code></pre>
8891 </li>
8992 </ol>
90- <p>以上で実行可能ファイル <code>fermisurfer</code> が作られ,
93+ <p>以上で実行可能ファイル <code>fermisurfer</code>および
94+ <code>bxsf2frmsf</code> が作られ,
9195 <code>/usr/local/bin/</code>にコピーされます.</p>
9296
9397 <hr><h2>4.2, Mac OSX の場合</h2>
@@ -107,16 +111,17 @@ $ make install
107111 </code></pre>
108112 </li>
109113 </ol>
110- <p>以上で実行可能ファイル <code>fermisurfer</code> が作られ,
114+ <p>以上で実行可能ファイル <code>fermisurfer</code> および
115+ <code>bxsf2frmsf</code>が作られ,
111116 <code>/usr/local/bin/</code>にコピーされます.</p>
112117
113118 <hr><h2>4.3, Windowsの場合</h2>
114119
115- <p>実行可能ファイル<code>bin/fermisurfer.exe</code>を直接実行します.</p>
120+ <p>実行可能ファイル<code>bin/fermisurfer.exe</code>を直接実行します.
121+ freeglutライブラリをダウンロードして自分でコンパイルすることも可能です.</p>
116122
117123 <hr><a name="inputfile"><h1>5, Input file</h1></a>
118124
119-
120125 <hr><h2>5.1, input fileの書式</h2>
121126
122127 <p>用意するデータは,</p>
@@ -130,13 +135,6 @@ $ make install
130135 $k$グリッド点での値</p></li>
131136 </ul>
132137 <p>です.</p>
133- <p>※ $k$グリッドの取り方
134- $k$点の取り方として,
135- ${\rm \Gamma}$点を含むグリッドと,
136- ${\rm \Gamma}$点から半グリッド分だけずらしたグリッド
137- の二つに対応しています.
138- 後者はプロットしたい物理量が${\rm \Gamma}$点で特異的になっている
139- 場合等に使われる事を想定しています.</p>
140138 <p>上記データを次のとおりの書式で並べます(サンプルファイル
141139 <code>mgb2_vfz.frmsf</code>の中身).</p>
142140 <pre><code>
@@ -167,17 +165,85 @@ $ make install
167165 </code></pre>
168166 <ol>
169167 <li><p>$k$グリッド数</p></li>
170- <li><p>${\rm \Gamma}$点を含むグリッド
171- (含まないグリッドでは1とする)</p></li>
168+ <li><p>$k$グリッドの指定方法(<code>0, 1, 2</code>のいずれか)</p>
169+ <p>$k$グリッドを次のように表します.<p>
170+ <p>$$\begin{aligned}
171+ {\boldsymbol k}_{i,j,k} =
172+ x_i {\boldsymbol b}_1
173+ +y_j {\boldsymbol b}_2
174+ +z_k {\boldsymbol b}_3
175+ \end{aligned}$$</p>
176+ ただし$i, j, k$は$1$から各逆格子ベクトル方向の分割数$N_1, N_2, N_3$
177+ (上で読み取ったもの)とする
178+ </p>$x_i, y_j,z_k$は次の3つのとり方が可能です.</p>
179+ <ul>
180+ <li><p><code>0</code>の場合(Monkhorst-Packグリッド) :
181+ $x_i = \frac{2 i - 1 - N_1}{2 N_1}$</p>
182+ </li>
183+ <li><p><code>1</code>の場合 :
184+ $x_i = \frac{i - 1}{N_1}$</p>
185+ </li>
186+ <li><p><code>2</code>の場合 :
187+ $x_i = \frac{2 i - 1}{2 N_1}$</p>
188+ </li>
189+ </ul>
190+ </li>
172191 <li><p>バンド本数</p></li>
173192 <li><p>逆格子ベクトル1 (任意単位)</p></li>
174193 <li><p>逆格子ベクトル2</p></li>
175194 <li><p>逆格子ベクトル3</p></li>
176- <li><p>エネルギー (並び順は下記参照)</p></li>
177- <li><p>物理量 (並び順は下記参照)</p></li>
195+ <li><p>エネルギー (並び順は5.3節参照)</p>
196+ <p><code>fermisurfer</code>はデフォルトではFermiエネルギーを
197+ <code>0.0</code>としています.
198+ ただし, 後述の<code>Shift Fermi Energy</code>メニューを用いて
199+ Fermiエネルギーを<code>0.0</code>以外の値に変更することも可能です.</p></li>
200+ <li><p>物理量 (並び順は5.3節参照)</p>
201+ <p>特にカラープロットをしたい量が無く, Fermi面の描画のみを行いたい場合には,
202+ 後述の<code>Color scale mode</code>メニューから
203+ <code>Unicolor</code>を選択してください.
204+ その際, この&quot;物理量&quot;は利用されることはありませんが,
205+ ファイルの読み込みを完了させるために何らかの数字で埋めてください
206+ (すべて<code>1.0</code>とするなど).</p>
207+ </li>
178208 </ol>
209+
210+ <hr><h2>5.2, BXSF形式からの変換</h2>
179211
180- <hr><h2>5.2, C/fortranでの入力ファイルの書き出し方</h2>
212+ <p>
213+ 付属のユーティリティー<code>bxsf2frmsf</code>を使うと
214+ XCrysDen用の入力ファイルから<code>fermisurfer</code>で読み取り可能な入力ファイルが
215+ 作られます.
216+ また, そのときにFermi面上にカラープロットされるFermi速度が,
217+ エネルギーバンドから計算されます.
218+ </p>
219+ <p>使い方は次のとおりです.<code>examples/</code>ディレクトリにある<code>pb.bxsf</code>
220+ ファイルを例として使います.</p>
221+
222+ <h3>5.2.1, Linuxの場合</h2>
223+
224+ <p>作成した実行可能ファイル<code>bxsf2frmsf</code>にパスが通っている状態で</p>
225+ <pre><code>
226+$ bxsf2frmsf pb.bxsf
227+ </code></pre>
228+ <p>とコマンド, スペース, 入力ファイル名とタイプします.
229+ その後, 次のファイルが生成されます.</p>
230+ <ul>
231+ <li><code>pb_vf.frmsf</code>: Fermi速度の絶対値</li>
232+ <li><code>pb_vfx.frmsf</code>: Fermi速度の$x$成分</li>
233+ <li><code>pb_vfy.frmsf</code>: Fermi速度の$y$成分</li>
234+ <li><code>pb_vfz.frmsf</code>: Fermi速度の$z$成分</li>
235+ <li><code>pb_vfa1.frmsf</code>: Fermi速度の, 格子ベクトル${a_1}$に平行な成分</li>
236+ <li><code>pb_vfa2.frmsf</code>: Fermi速度の, 格子ベクトル${a_2}$に平行な成分</li>
237+ <li><code>pb_vfa3.frmsf</code>: Fermi速度の, 格子ベクトル${a_3}$に平行な成分</li>
238+ </ul>
239+
240+ <h3>5.2.2, Windowsの場合</h3>
241+
242+ <p>入力ファイル(この場合は<code>pb.bxsf</code>)を右クリックし,
243+ メニューから「プログラムから開く」を選択し,
244+ 実行ファイルを<code>bxsf2frmsf.exe</code>に設定してください.</p>
245+
246+ <hr><h2>5.3, C/fortranでの入力ファイルの書き出し方</h2>
181247
182248 <p>・fortran</p>
183249 <pre><code>
@@ -230,17 +296,17 @@ $ make install
230296 int ibnd, ik1, ik2, ik3;
231297
232298 fo = fopen(“sample.frmsf”, “w”);
233- ierr = fprintf(fo, &quot;%d %d %d&quot;, nk1, nk2, nk3);
234- ierr = fprintf(fo, &quot;%d, iswitch);
235- ierr = fprintf(fo, &quot;%d, nbnd);
236- ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec1[0], bvec1[1], bvec1[2]);
237- ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec2[0], bvec2[1], bvec2[2]);
238- ierr = fprintf(fp, &quot;%e %e %e&quot;, bvec3[0], bvec3[1], bvec3[2]);
299+ ierr = fprintf(fo, &quot;%d %d %d\n&quot;, nk1, nk2, nk3);
300+ ierr = fprintf(fo, &quot;%d\n&quot;, iswitch);
301+ ierr = fprintf(fo, &quot;%d\n&quot;, nbnd);
302+ ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec1[0], bvec1[1], bvec1[2]);
303+ ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec2[0], bvec2[1], bvec2[2]);
304+ ierr = fprintf(fo, &quot;%e %e %e\n&quot;, bvec3[0], bvec3[1], bvec3[2]);
239305 for (ibnd = 0; ibnd &lt; nbnd; ++ibnd) {
240306 for (ik1 = 0; ik1 &lt; nk1; ++ik1) {
241307 for (ik2 = 0; ik2 &lt; nk2; ++ik2) {
242308 for (ik3 = 0; ik3 &lt; nk3; ++ik3) {
243- ierr = fprintf(fo, &quot;%e&quot;, eig[ibnd][ik1][ik2][ik3]);
309+ ierr = fprintf(fo, &quot;%e\n&quot;, eig[ibnd][ik1][ik2][ik3]);
244310 }
245311 }
246312 }
@@ -249,7 +315,7 @@ $ make install
249315 for (ik1 = 0; ik1 &lt; nk1; ++ik1) {
250316 for (ik2 = 0; ik2 &lt; nk2; ++ik2) {
251317 for (ik3 = 0; ik3 &lt; nk3; ++ik3) {
252- ierr = fprintf(fo, &quot;%e&quot;, x[ibnd][ik1][ik2][ik3]);
318+ ierr = fprintf(fo, &quot;%e\n&quot;, x[ibnd][ik1][ik2][ik3]);
253319 }
254320 }
255321 }
@@ -463,6 +529,13 @@ Fermi energy shift :
463529
464530 <p>Fermi Surferを終了します.</p>
465531
532+ <hr><h2>6.14, 画像の保存方法</h2>
533+
534+ <p><code>fermisurfer</code>には画像をファイル出力する機能はありません.
535+ お使いのPCにあった方法でスクリーンショットを取得して
536+ (<code>Printscreen</code>キーを押すなど)
537+ ペイントブラシやgimpで編集して画像を作成してください.</p>
538+
466539 <hr><a name="garally"><h1>7, ギャラリー</h1></a>
467540
468541 <p>IrO$_2$のHall係数に対するFermi面上の各軌道からの寄与 (図10).
--- /dev/null
+++ b/examples/pb.bxsf
@@ -0,0 +1,2480 @@
1+ BEGIN_INFO
2+ #
3+ # this is a Band-XCRYSDEN-Structure-File
4+ # aimed at Visualization of Fermi Surface
5+ #
6+ # Case: pb_fs.bxsf
7+ #
8+ Fermi Energy: 11.3103
9+ END_INFO
10+ BEGIN_BLOCK_BANDGRID_3D
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2333+ 15.2503 15.2741 15.4572 15.8877 16.2508 17.1621
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2336+ 15.9593 16.3405 16.8288 17.1621 17.3166 18.2592
2337+ 18.3834 18.7408 18.0255 18.1294 17.9556 17.4256
2338+ 16.7990 16.2241 15.7793 15.5234 15.5165 15.7855
2339+ 16.2561 16.7736 17.1061 17.1621 18.2979 18.7408
2340+ 18.7736 18.1294 16.8288 16.7736 16.3470 15.7169
2341+ 15.1365 14.7293 14.5807 14.7293 15.1365 15.7169
2342+ 16.3470 16.7736 16.8288 18.1294 18.7736 18.4498
2343+ 17.9556 16.7736 15.4572 15.2629 14.6690 14.0840
2344+ 13.7295 13.6854 13.9293 14.3974 15.0240 15.7169
2345+ 16.2561 16.3405 17.7178 18.4498 17.9148 17.4256
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2347+ 12.9630 13.2528 13.7468 14.3974 15.1365 15.7855
2348+ 15.9593 17.2207 17.9148 17.3307 16.7990 15.7169
2349+ 14.6690 14.0835 14.0758 13.4170 12.4986 12.4420
2350+ 12.7458 13.2528 13.9293 14.7293 15.5165 15.9474
2351+ 16.7532 17.3307 16.7989 16.2241 15.1365 14.0840
2352+ 13.3184 13.4170 13.7123 13.1206 12.2341 12.4420
2353+ 12.9630 13.6854 14.5807 15.5234 16.0866 16.4084
2354+ 16.7989 16.3747 15.7793 14.7293 13.7295 12.9423
2355+ 12.4986 13.1206 13.5895 13.1206 12.4986 12.9423
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2357+ 16.0866 15.5234 14.5807 13.6854 12.9630 12.4420
2358+ 12.2341 13.1206 13.7123 13.4170 13.3184 14.0840
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2371+ 16.8288 17.1621 17.1061 16.7736 16.2561 15.7855
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2375+ 16.0866 16.3747 16.7989 17.3307 17.9148 18.4498
2376+ 18.7736 18.7408 18.3834 18.2592 17.3166 18.2592
2377+ 18.2979 18.1294 17.7178 17.2207 16.7532 16.4084
2378+ 16.2769 16.4084 16.7532 17.2207 17.7178 18.1294
2379+ 18.2979 18.2592 18.8148 18.2592 18.3834 18.7408
2380+ 18.7736 18.4498 17.9148 17.3307 16.7989 16.3747
2381+ 16.0866 15.9474 15.9593 16.3405 16.8288 17.1621
2382+ 17.3166 18.2592 18.3834 18.6421 18.8148 18.7408
2383+ 18.4517 18.0407 17.5989 17.1947 16.8745 16.6667
2384+ 16.5853 16.8493 17.2481 17.6574 18.0255 18.2592
2385+ 18.2903 18.6421 18.8148 18.2592 18.2979 18.1294
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2388+ 18.8148 18.7408 18.2979 17.1621 17.1061 16.7736
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2390+ 16.7990 17.4256 17.9556 18.1294 18.0255 18.7408
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2393+ 16.7995 17.4256 17.7178 17.6574 18.4517 18.0407
2394+ 17.7178 16.7736 15.7264 14.8919 14.4889 14.0835
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2396+ 16.7990 17.2207 17.2481 18.0407 17.5989 17.2207
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2408+ 16.5853 16.4084 15.7793 15.0386 14.3513 13.7826
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2412+ 13.5050 13.4170 13.6048 14.1823 14.4889 15.2629
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2414+ 16.7990 16.1187 15.4246 14.8191 14.3513 14.0526
2415+ 13.9505 14.0835 14.4889 14.8919 15.7264 16.7736
2416+ 17.7178 18.0407 17.2481 17.6574 17.7178 17.4256
2417+ 16.7995 16.1187 15.5116 15.0386 14.7402 14.6574
2418+ 14.8361 15.2629 15.7264 15.8877 17.1061 18.1294
2419+ 18.4517 17.6574 18.0255 18.1294 17.9556 17.4256
2420+ 16.7990 16.2241 15.7793 15.5234 15.5165 15.7855
2421+ 16.2561 16.7736 17.1061 17.1621 18.2979 18.7408
2422+ 18.0255 18.2592 18.2979 18.1294 17.7178 17.2207
2423+ 16.7532 16.4084 16.2769 16.4084 16.7532 17.2207
2424+ 17.7178 18.1294 18.2979 18.2592 18.8148 18.2592
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2426+ 16.5853 16.6667 16.8745 17.1947 17.5989 18.0407
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2428+ 18.8148 18.7408 18.4517 18.0407 17.5989 17.1947
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2430+ 18.0255 18.2592 18.2903 18.6421 18.7413 18.6421
2431+ 18.3834 18.0439 17.6914 17.3732 17.1224 16.9623
2432+ 16.9073 16.9623 17.1224 17.3732 17.6914 18.0439
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2434+ 18.0255 17.6574 17.2481 16.8493 16.5853 16.6667
2435+ 16.8745 17.1947 17.5989 18.0407 18.4517 18.7408
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2440+ 15.4572 15.2741 15.2503 15.3909 15.6938 16.1478
2441+ 16.7281 17.3856 18.0220 18.4498 18.4517 18.0439
2442+ 17.6914 17.6574 16.8288 15.8877 15.2726 14.8919
2443+ 14.6658 14.6065 14.7194 15.0026 15.4454 16.0254
2444+ 16.6999 17.3856 17.9148 18.0407 17.6914 17.3732
2445+ 17.2481 16.3405 15.4572 14.8919 14.4591 14.1823
2446+ 14.0758 14.1460 14.3920 14.8038 15.3607 16.0254
2447+ 16.7281 17.3307 17.5989 17.3732 17.1224 16.8493
2448+ 15.9593 15.2741 14.6658 14.1823 13.8522 13.6926
2449+ 13.7123 13.9113 14.2814 14.8038 15.4454 16.1478
2450+ 16.7989 17.1947 17.1224 16.9623 16.5853 15.9474
2451+ 15.2503 14.6065 14.0758 13.6926 13.4780 13.4428
2452+ 13.5895 13.9113 14.3920 15.0026 15.6938 16.3747
2453+ 16.8745 16.9623 16.9073 16.6667 16.0866 15.3909
2454+ 14.7194 14.1460 13.7123 13.4428 13.3516 13.4428
2455+ 13.7123 14.1460 14.7194 15.3909 16.0866 16.6667
2456+ 16.9073 16.9623 16.8745 16.3747 15.6938 15.0026
2457+ 14.3920 13.9113 13.5895 13.4428 13.4780 13.6926
2458+ 14.0758 14.6065 15.2503 15.9474 16.5853 16.9623
2459+ 17.1224 17.1947 16.7989 16.1478 15.4454 14.8038
2460+ 14.2814 13.9113 13.7123 13.6926 13.8522 14.1823
2461+ 14.6658 15.2741 15.9593 16.8493 17.1224 17.3732
2462+ 17.5989 17.3307 16.7281 16.0254 15.3607 14.8038
2463+ 14.3920 14.1460 14.0758 14.1823 14.4591 14.8919
2464+ 15.4572 16.3405 17.2481 17.3732 17.6914 18.0407
2465+ 17.9148 17.3856 16.6999 16.0254 15.4454 15.0026
2466+ 14.7194 14.6065 14.6658 14.8919 15.2726 15.8877
2467+ 16.8288 17.6574 17.6914 18.0439 18.4517 18.4498
2468+ 18.0220 17.3856 16.7281 16.1478 15.6938 15.3909
2469+ 15.2503 15.2741 15.4572 15.8877 16.2508 17.1621
2470+ 18.0255 18.0439 18.3834 18.7408 18.7736 18.4498
2471+ 17.9148 17.3307 16.7989 16.3747 16.0866 15.9474
2472+ 15.9593 16.3405 16.8288 17.1621 17.3166 18.2592
2473+ 18.3834 18.6421 18.8148 18.7408 18.4517 18.0407
2474+ 17.5989 17.1947 16.8745 16.6667 16.5853 16.8493
2475+ 17.2481 17.6574 18.0255 18.2592 18.2903 18.6421
2476+ 18.7413 18.6421 18.3834 18.0439 17.6914 17.3732
2477+ 17.1224 16.9623 16.9073 16.9623 17.1224 17.3732
2478+ 17.6914 18.0439 18.3834 18.6421 18.7413
2479+ END_BANDGRID_3D
2480+ END_BLOCK_BANDGRID_3D
--- a/src/Makefile
+++ b/src/Makefile
@@ -1,7 +1,7 @@
11
22 CC = gcc
3-CFLAGS=-fopenmp -O3 -lglut -lGLU -lGL -lm -g
43
4+CFLAGS=-fopenmp -O3 -lglut -lGLU -lGL -lm -g
55 # for mac
66 #CFLAGS=-D mac -O3 -lglut -lGLU -lGL -lm
77
--- a/src/bxsf2frmsf.c
+++ b/src/bxsf2frmsf.c
@@ -123,20 +123,20 @@ void fvel() {
123123 /*
124124 Compute direct lattice vectors
125125 */
126- det = -bvec[0][2] * bvec[1][1] * bvec[2][0]
127- + bvec[0][1] * bvec[1][2] * bvec[2][0]
128- + bvec[0][2] * bvec[1][0] * bvec[2][1]
129- - bvec[0][0] * bvec[1][2] * bvec[2][1]
130- - bvec[0][1] * bvec[1][0] * bvec[2][2]
126+ det = -bvec[0][2] * bvec[1][1] * bvec[2][0]
127+ + bvec[0][1] * bvec[1][2] * bvec[2][0]
128+ + bvec[0][2] * bvec[1][0] * bvec[2][1]
129+ - bvec[0][0] * bvec[1][2] * bvec[2][1]
130+ - bvec[0][1] * bvec[1][0] * bvec[2][2]
131131 + bvec[0][0] * bvec[1][1] * bvec[2][2];
132132
133- avec[0][0] = -bvec[1][2] * bvec[2][1] + bvec[1][1] * bvec[2][2];
134- avec[0][1] = bvec[0][2] * bvec[2][1] - bvec[0][1] * bvec[2][2];
135- avec[0][2] = -bvec[0][2] * bvec[1][1] + bvec[0][1] * bvec[1][2];
136- avec[1][0] = bvec[1][2] * bvec[2][0] - bvec[1][0] * bvec[2][2];
137- avec[1][1] = -bvec[0][2] * bvec[2][0] + bvec[0][0] * bvec[2][2];
138- avec[1][2] = bvec[0][2] * bvec[1][0] - bvec[0][0] * bvec[1][2];
139- avec[2][0] = -bvec[1][1] * bvec[2][0] + bvec[1][0] * bvec[2][1];
133+ avec[0][0] = -bvec[1][2] * bvec[2][1] + bvec[1][1] * bvec[2][2];
134+ avec[0][1] = bvec[0][2] * bvec[2][1] - bvec[0][1] * bvec[2][2];
135+ avec[0][2] = -bvec[0][2] * bvec[1][1] + bvec[0][1] * bvec[1][2];
136+ avec[1][0] = bvec[1][2] * bvec[2][0] - bvec[1][0] * bvec[2][2];
137+ avec[1][1] = -bvec[0][2] * bvec[2][0] + bvec[0][0] * bvec[2][2];
138+ avec[1][2] = bvec[0][2] * bvec[1][0] - bvec[0][0] * bvec[1][2];
139+ avec[2][0] = -bvec[1][1] * bvec[2][0] + bvec[1][0] * bvec[2][1];
140140 avec[2][1] = bvec[0][1] * bvec[2][0] - bvec[0][0] * bvec[2][1];
141141 avec[2][2] = -bvec[0][1] * bvec[1][0] + bvec[0][0] * bvec[1][1];
142142 for (ii = 0; ii < 3; ++ii) {
@@ -208,58 +208,58 @@ void fvel() {
208208
209209
210210 void write_file(char *fname1, char *ext, int component) {
211- FILE* fo;
212- int ierr, ibnd, ik0, ik1, ik2, ii;
213- char fname2[256];
211+ FILE* fo;
212+ int ierr, ibnd, ik0, ik1, ik2, ii;
213+ char fname2[256];
214214 char *p;
215-
216- ii = 0;
217- if (strstr(fname1, ".bxsf") != NULL) {
218- for (p = &fname1[0]; p < strstr(fname1, ".bxsf"); p++) fname2[ii++] = *p;
219- }
220- else if (strstr(fname1, ".BXSF") != NULL) {
221- for (p = &fname1[0]; p < strstr(fname1, ".BXSF"); p++) fname2[ii++] = *p;
222- }
223- else if (strstr(fname1, ".Bxsf") != NULL) {
224- for (p = &fname1[0]; p < strstr(fname1, ".Bxsf"); p++) fname2[ii++] = *p;
225- }
226- else {
227- printf("ERROR! Extension shoud be .bxsf, .BXSF, or .Bxsf !\n");
215+
216+ ii = 0;
217+ if (strstr(fname1, ".bxsf") != NULL) {
218+ for (p = &fname1[0]; p < strstr(fname1, ".bxsf"); p++) fname2[ii++] = *p;
219+ }
220+ else if (strstr(fname1, ".BXSF") != NULL) {
221+ for (p = &fname1[0]; p < strstr(fname1, ".BXSF"); p++) fname2[ii++] = *p;
222+ }
223+ else if (strstr(fname1, ".Bxsf") != NULL) {
224+ for (p = &fname1[0]; p < strstr(fname1, ".Bxsf"); p++) fname2[ii++] = *p;
225+ }
226+ else {
227+ printf("ERROR! Extension shoud be .bxsf, .BXSF, or .Bxsf !\n");
228228 printf(" Press any key to exit.\n");
229229 getchar();
230- exit(-1);
231- }
232- sprintf(&fname2[ii], "%s", ext);
233-
234- printf(" %s\n", fname2);
235-
236- fo = fopen(fname2, "w");
237- ierr = fprintf(fo, "%d %d %d\n", ng[0], ng[1], ng[2]);
238- ierr = fprintf(fo, "%d\n", 1);
239- ierr = fprintf(fo, "%d\n", nb);
240- ierr = fprintf(fo, "%e %e %e\n", bvec[0][0], bvec[1][0], bvec[2][0]);
241- ierr = fprintf(fo, "%e %e %e\n", bvec[0][1], bvec[1][1], bvec[2][1]);
242- ierr = fprintf(fo, "%e %e %e\n", bvec[0][2], bvec[1][2], bvec[2][2]);
243-
244- for (ibnd = 0; ibnd < nb; ++ibnd) {
245- for (ik0 = 0; ik0 < ng[0]; ++ik0) {
246- for (ik1 = 0; ik1 < ng[1]; ++ik1) {
247- for (ik2 = 0; ik2 < ng[2]; ++ik2) {
248- ierr = fprintf(fo, "%e\n", eig[ibnd][ik0][ik1][ik2]);
249- }
250- }
251- }
252- }
253- for (ibnd = 0; ibnd < nb; ++ibnd) {
254- for (ik0 = 0; ik0 < ng[0]; ++ik0) {
255- for (ik1 = 0; ik1 < ng[1]; ++ik1) {
256- for (ik2 = 0; ik2 < ng[2]; ++ik2) {
257- ierr = fprintf(fo, "%e\n", vf[ibnd][ik0][ik1][ik2][component]);
258- }
259- }
260- }
261- }
262- fclose(fo);
230+ exit(-1);
231+ }
232+ sprintf(&fname2[ii], "%s", ext);
233+
234+ printf(" %s\n", fname2);
235+
236+ fo = fopen(fname2, "w");
237+ ierr = fprintf(fo, "%d %d %d\n", ng[0], ng[1], ng[2]);
238+ ierr = fprintf(fo, "%d\n", 1);
239+ ierr = fprintf(fo, "%d\n", nb);
240+ ierr = fprintf(fo, "%e %e %e\n", bvec[0][0], bvec[1][0], bvec[2][0]);
241+ ierr = fprintf(fo, "%e %e %e\n", bvec[0][1], bvec[1][1], bvec[2][1]);
242+ ierr = fprintf(fo, "%e %e %e\n", bvec[0][2], bvec[1][2], bvec[2][2]);
243+
244+ for (ibnd = 0; ibnd < nb; ++ibnd) {
245+ for (ik0 = 0; ik0 < ng[0]; ++ik0) {
246+ for (ik1 = 0; ik1 < ng[1]; ++ik1) {
247+ for (ik2 = 0; ik2 < ng[2]; ++ik2) {
248+ ierr = fprintf(fo, "%e\n", eig[ibnd][ik0][ik1][ik2]);
249+ }
250+ }
251+ }
252+ }
253+ for (ibnd = 0; ibnd < nb; ++ibnd) {
254+ for (ik0 = 0; ik0 < ng[0]; ++ik0) {
255+ for (ik1 = 0; ik1 < ng[1]; ++ik1) {
256+ for (ik2 = 0; ik2 < ng[2]; ++ik2) {
257+ ierr = fprintf(fo, "%e\n", vf[ibnd][ik0][ik1][ik2][component]);
258+ }
259+ }
260+ }
261+ }
262+ fclose(fo);
263263
264264 }/*void write_file()*/
265265
--- a/src/fermisurfer.c
+++ b/src/fermisurfer.c
@@ -66,7 +66,7 @@ int lmouse = 1; /**< Switch for the mouse function */
6666 /**
6767 Menu
6868 */
69-int ibandmenu, ibgmenu, icsmenu, ibzmenu, inlmenu,
69+int ibandmenu, isetview, ibgmenu, icsmenu, ibzmenu, inlmenu,
7070 icbmenu, itetmenu, istereomenu, imousemenu, imenu;
7171 /**
7272 * Variables for Brillouin zone boundaries
@@ -102,6 +102,7 @@ GLfloat trans[3] = {0.0, 0.0, 0.0}; /**< Translation */
102102 GLfloat rot[3][3] = {{1.0, 0.0, 0.0}, /**< Rotation matrix */
103103 {0.0, 1.0, 0.0},
104104 {0.0, 0.0, 1.0}};
105+GLfloat thetax = 0.0, thetay = 0.0, thetaz = 0.0;
105106 /**
106107 * Colors
107108 */
@@ -1905,7 +1906,81 @@ void menu_shiftEF(int value /**< [in] Selected menu*/)
19051906 glutPostRedisplay();
19061907 }
19071908 }
1909+/*
1910+Setting of view
1911+*/
1912+void menu_view(int value /**< [in] Selected menu*/)
1913+{
1914+ int ib, i0, i1, i2, ierr;
1915+ GLfloat emin, emax;
1916+
1917+ if (value == 1) {
1918+
1919+ printf(" Current Scale : %f\n", scl);
1920+ printf(" New Scale : ");
1921+ scanf("%f", &scl);
1922+
1923+ }
1924+ else if (value == 2) {
1925+
1926+ printf(" Current Position(x y) : %f %f\n", trans[0], trans[1]);
1927+ printf(" New Position(x y) : ");
1928+ scanf("%f %f", &trans[0], &trans[1]);
1929+
1930+ }
1931+ else if (value == 3) {
1932+
1933+ /*
1934+ printf("\n##### Current View setting #####\n\n");
1935+ printf(" Rot : %10.5f %10.5f %10.5f\n", rot[0][0], rot[0][1], rot[0][2]);
1936+ printf(" %10.5f %10.5f %10.5f\n", rot[1][0], rot[1][1], rot[1][2]);
1937+ printf(" %10.5f %10.5f %10.5f\n", rot[2][0], rot[2][1], rot[2][2]);
1938+ */
1939+ /**/
1940+ thetay = asin(rot[0][2]);
1941+ if (cosf(thetay) != 0.0) {
1942+ if (-rot[1][2] / cosf(thetay) >= 0.0) thetax = acosf(rot[2][2] / cosf(thetay));
1943+ else thetax = 6.283185307 - acosf(rot[2][2] / cosf(thetay));
1944+ if (-rot[0][1] / cosf(thetay) >= 0.0) thetaz = acosf(rot[0][0] / cosf(thetay));
1945+ else thetaz = 6.283185307 - acosf(rot[0][0] / cosf(thetay));
1946+ }
1947+ else {
1948+ thetax = 0.0;
1949+ if (rot[1][0] >= 0.0) thetaz = acosf(rot[1][1]);
1950+ else thetaz = 6.283185307 - acosf(rot[1][1]);
1951+ }
1952+ thetax = 180.0 / 3.14159265 * thetax;
1953+ thetay = 180.0 / 3.14159265 * thetay;
1954+ thetaz = 180.0 / 3.14159265 * thetaz;
1955+ printf(" Current Rotation (theta_x theta_y teta_z) in degree : %f %f %f\n", thetax, thetay, thetaz);
1956+ printf(" New Rotation (theta_x theta_y teta_z) in degree : ");
1957+ scanf("%f %f %f", &thetax, &thetay, &thetaz);
1958+ thetax = 3.14159265 / 180.0 * thetax;
1959+ thetay = 3.14159265 / 180.0 * thetay;
1960+ thetaz = 3.14159265 / 180.0 * thetaz;
1961+
1962+ rot[0][0] = cosf(thetay)* cosf(thetaz);
1963+ rot[0][1] = -cosf(thetay)* sin(thetaz);
1964+ rot[0][2] = sinf(thetay);
1965+ rot[1][0] = cosf(thetaz)* sinf(thetax)* sinf(thetay) + cosf(thetax)* sinf(thetaz);
1966+ rot[1][1] = cosf(thetax) * cosf(thetaz) - sinf(thetax)* sinf(thetay)* sinf(thetaz);
1967+ rot[1][2] = -cosf(thetay)* sinf(thetax);
1968+ rot[2][0] = -cosf(thetax)* cosf(thetaz)* sinf(thetay) + sinf(thetax)* sinf(thetaz);
1969+ rot[2][1] = cosf(thetaz)* sinf(thetax) + cosf(thetax)* sinf(thetay)* sinf(thetaz);
1970+ rot[2][2] = cos(thetax)* cosf(thetay);
1971+
1972+ /*
1973+ printf("\n##### New View setting #####\n\n");
1974+ printf(" Rot : %10.5f %10.5f %10.5f\n", rot[0][0], rot[0][1], rot[0][2]);
1975+ printf(" %10.5f %10.5f %10.5f\n", rot[1][0], rot[1][1], rot[1][2]);
1976+ printf(" %10.5f %10.5f %10.5f\n", rot[2][0], rot[2][1], rot[2][2]);
1977+ */
1978+
1979+ }
19081980
1981+ glutPostRedisplay();
1982+
1983+}
19091984 /**
19101985 * Change mouse function
19111986 */
@@ -2198,6 +2273,11 @@ void FS_CreateMenu()
21982273 /* Shift Fermi energy */
21992274 ishiftEF = glutCreateMenu(menu_shiftEF);
22002275 glutAddMenuEntry("Shift Fermi energy", 1);
2276+ /* Set view */
2277+ isetview = glutCreateMenu(menu_view);
2278+ glutAddMenuEntry("Scale", 1);
2279+ glutAddMenuEntry("Position", 2);
2280+ glutAddMenuEntry("Rotation", 3);
22012281 /* Background color */
22022282 ibgmenu = glutCreateMenu(menu_bgcolor);
22032283 if (blackback == 1) glutAddMenuEntry("[x] Black", 1);
@@ -2254,6 +2334,7 @@ void FS_CreateMenu()
22542334 glutAddSubMenu("Band", ibandmenu);
22552335 glutAddSubMenu("Mouse Drag", imousemenu);
22562336 glutAddSubMenu("Shift Fermi energy", ishiftEF);
2337+ glutAddSubMenu("Set view", isetview);
22572338 glutAddSubMenu("Background color", ibgmenu);
22582339 glutAddSubMenu("Color scale mode", icsmenu);
22592340 glutAddSubMenu("Brillouin zone", ibzmenu);
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