bin/fermisurfer.exe : Executable for Windows
bin/fermisurfer.exe : Executable for Windows (Main program)
bin/bxsf2frmsf.exe : Executable for Windows (Utility to convert file)
doc/manual_en.pdf : Manual (English)
doc/manual_ja.pdf : Manual (Japanese)
examples/mgb2_vfz.frmsf : Sample input file
src/fermisurfer.c : Source file
examples/mgb2_vfz.frmsf : Sample input file for fermisurfer
examples/pb.bxsf : Sample input file for bxsf2frmsf
src/fermisurfer.c : Source file (Main program)
src/bxsf2frmsf.c : Source file (Utility to convert file)
src/Makefile : Makefile for Linux & Mac OSX
Use an executable bin/fermisurfer.exe
Use an executable bin/fermisurfer.exe .
+ You can also compile fermisurfer manually
+ by using freeglut library.
The orbital energy at each band and $k$ (We call it "energy") .
Variables that you want to plot with color (We call it "matrix elements").
This program supports two kind of uniform $k$ grid, - a grid (${\rm \Gamma}$ centered) and grid with a half-grid shift. - The latter is used when the matrix element becomes singular at ${\rm \Gamma}$.
The input file is as follows (mgb2_vfz.fs):
40 40 36 (1)
@@ -154,18 +156,84 @@ 1, Introduction
-10.315671
The $k$ point grid
0 for ${\rm \Gamma}$ centered grid. 1 for shifted grid.
The number of $k$ in each direction
Switch to specify type of $k$ grid (Choose from 0, 1, 2)
$k$ grid is represented as follows:
+
$$\begin{aligned} + {\boldsymbol k}_{i,j,k} = + x_i {\boldsymbol b}_1 + +y_j {\boldsymbol b}_2 + +z_k {\boldsymbol b}_3, + \end{aligned}$$
+ where $i, j, k = 1 \cdots N_1, 1 \cdots N_2, 1 \cdots N_3$, + and $N_1, N_2, N_3$ are the number of $k$ in each direction. + $x_i, y_j,z_k$ can be chosen from below: +0 (Monkhorst-Pack grid) :
+ $x_i = \frac{2 i - 1 - N_1}{2 N_1}$
1 :
+ $x_i = \frac{i - 1}{N_1}$
2 :
+ $x_i = \frac{2 i - 1}{2 N_1}$
The number of bands
Reciprocal lattice vector 1 (arbitrary unit)
Reciprocal lattice vector 2
Reciprocal lattice vector 3
Energy
Matrix elements
Energy
+fermisurfer assume that the Fermi energy is 0.0
+ in the default.
+ You can shift the Fermi energy by using
+ Shift Fermi Energy menu described at the section 6.5.
Matrix elements
+If you have no quantity to plot on Fermi surfaces,
+ please use Unicolor switch in
+ Color scale mode menu described at section 6.7.
+ In that case, although this "Matrix elements"
+ is not used by fermisurfer,
+ please fill them with arbitrary numbers.
+ You can generate input files for fermisurfer from
+ an input file for XCrysDen (the bxsf format)
+ by using the utility program bxsf2frmsf.
+
使い方は次のとおりです.examples/ディレクトリにあるpb.bxsf
+ ファイルを例として使います.
You can launch generated executable as follows:
+
+$ bxsf2frmsf pb.bxsf
+ You need a space between the command and input-file name. + After it finishes, the following files are generated:
+pb_vf.frmsf: Absolute value of the Fermi velocitypb_vfx.frmsf: $x$ component of the Fermi velocitypb_vfy.frmsf: $y$ component of the Fermi velocitypb_vfz.frmsf: $z$ component of the Fermi velocitypb_vfa1.frmsf: Component of the Fermi velocity (along ${a_1}$)pb_vfa2.frmsf: Component of the Fermi velocity (along ${a_2}$)pb_vfa3.frmsf: Component of the Fermi velocity (along ${a_3}$)Click mouse right button on the input file.
+ Choose "Open With ..." menu, then choose bxsf2frmsf.exe.
fortran
@@ -216,19 +284,19 @@ 1, Introduction
FILE* fo;
int ibnd, ik1, ik2, ik3;
-
- fo = fopen("sample.fs", "w");
- ierr = fprintf(fo, "%d %d %d", nk1, nk2, nk3);
- ierr = fprintf(fo, "%d, iswitch);
- ierr = fprintf(fo, "%d, nbnd);
- ierr = fprintf(fp, "%e %e %e", bvec1[0], bvec1[1], bvec1[2]);
- ierr = fprintf(fp, "%e %e %e", bvec2[0], bvec2[1], bvec2[2]);
- ierr = fprintf(fp, "%e %e %e", bvec3[0], bvec3[1], bvec3[2]);
+
+ fo = fopen(“sample.frmsf”, “w”);
+ ierr = fprintf(fo, "%d %d %d\n", nk1, nk2, nk3);
+ ierr = fprintf(fo, "%d\n", iswitch);
+ ierr = fprintf(fo, "%d\n", nbnd);
+ ierr = fprintf(fo, "%e %e %e\n", bvec1[0], bvec1[1], bvec1[2]);
+ ierr = fprintf(fo, "%e %e %e\n", bvec2[0], bvec2[1], bvec2[2]);
+ ierr = fprintf(fo, "%e %e %e\n", bvec3[0], bvec3[1], bvec3[2]);
for (ibnd = 0; ibnd < nbnd; ++ibnd) {
for (ik1 = 0; ik1 < nk1; ++ik1) {
for (ik2 = 0; ik2 < nk2; ++ik2) {
for (ik3 = 0; ik3 < nk3; ++ik3) {
- ierr = fprintf(fo, "%e", eig[ibnd][ik1][ik2][ik3]);
+ ierr = fprintf(fo, "%e\n", eig[ibnd][ik1][ik2][ik3]);
}
}
}
@@ -237,7 +305,7 @@ 1, Introduction
for (ik1 = 0; ik1 < nk1; ++ik1) {
for (ik2 = 0; ik2 < nk2; ++ik2) {
for (ik3 = 0; ik3 < nk3; ++ik3) {
- ierr = fprintf(fo, "%e", x[ibnd][ik1][ik2][ik3]);
+ ierr = fprintf(fo, "%e\n", x[ibnd][ik1][ik2][ik3]);
}
}
}
@@ -427,6 +495,12 @@ 1, Introduction
This finishes fermisurfer.
+
6.14, Saving images
+
+ fermisurfer does not have any functions to
+ save images to a file.
+ Please use the screenshot on your PC.
+
7, Gallery
Contributions of each Fermi surfaces to the Hall effect in IrO$_2$
diff --git a/doc/manual_right_ja.html b/doc/manual_right_ja.html
index adeb3b1..3a14748 100644
--- a/doc/manual_right_ja.html
+++ b/doc/manual_right_ja.html
@@ -18,7 +18,7 @@
FermiSurferマニュアル
バージョン1.5
バージョン1.6
河村光晶
1, はじめに
@@ -53,11 +53,14 @@
3, このパッケージに含まれているファイル
- bin/fermisurfer.exe : Windows用実行ファイル
+ bin/fermisurfer.exe : Windows用実行ファイル(本体)
+ bin/bxsf2frmsf.exe : Windows用実行ファイル(ファイル変換用ユーティリティ)
doc/manual_en.pdf : マニュアル(英語)
doc/manual_ja.pdf : マニュアル(日本語)
examples/mgb2_vfz.frmsf : サンプル入力ファイル
- src/fermisurfer.c : ソースファイル
+ examples/pb.bxsf : サンプル入力ファイル
+ src/fermisurfer.c : ソースファイル(本体)
+ src/bxsf2frmsf.c : ソースファイル(ファイル変換用ユーティリティ)
src/Makefile : Makefile
@@ -82,12 +85,13 @@
メイク
$ cd ./src
-$ make fermisurfer
+$ make all
$ make install
以上で実行可能ファイル fermisurfer が作られ,
+
以上で実行可能ファイル fermisurferおよび
+ bxsf2frmsf が作られ,
/usr/local/bin/にコピーされます.
4.2, Mac OSX の場合
@@ -107,16 +111,17 @@
以上で実行可能ファイル fermisurfer が作られ,
+
以上で実行可能ファイル fermisurfer および
+ bxsf2frmsfが作られ,
/usr/local/bin/にコピーされます.
実行可能ファイルbin/fermisurfer.exeを直接実行します.
実行可能ファイルbin/fermisurfer.exeを直接実行します.
+ 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.
用意するデータは,
@@ -130,13 +135,6 @@ $k$グリッド点での値です.
-※ $k$グリッドの取り方 - $k$点の取り方として, - ${\rm \Gamma}$点を含むグリッドと, - ${\rm \Gamma}$点から半グリッド分だけずらしたグリッド - の二つに対応しています. - 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 - 場合等に使われる事を想定しています.
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
mgb2_vfz.frmsfの中身).
@@ -167,17 +165,85 @@
$k$グリッド数
${\rm \Gamma}$点を含むグリッド - (含まないグリッドでは1とする)
$k$グリッドの指定方法(0, 1, 2のいずれか)
$k$グリッドを次のように表します.
+
$$\begin{aligned} + {\boldsymbol k}_{i,j,k} = + x_i {\boldsymbol b}_1 + +y_j {\boldsymbol b}_2 + +z_k {\boldsymbol b}_3 + \end{aligned}$$
+ ただし$i, j, k$は$1$から各逆格子ベクトル方向の分割数$N_1, N_2, N_3$ + (上で読み取ったもの)とする + $x_i, y_j,z_k$は次の3つのとり方が可能です. +0の場合(Monkhorst-Packグリッド) :
+ $x_i = \frac{2 i - 1 - N_1}{2 N_1}$
1の場合 :
+ $x_i = \frac{i - 1}{N_1}$
2の場合 :
+ $x_i = \frac{2 i - 1}{2 N_1}$
バンド本数
逆格子ベクトル1 (任意単位)
逆格子ベクトル2
逆格子ベクトル3
エネルギー (並び順は下記参照)
物理量 (並び順は下記参照)
エネルギー (並び順は5.3節参照)
+fermisurferはデフォルトではFermiエネルギーを
+ 0.0としています.
+ ただし, 後述のShift Fermi Energyメニューを用いて
+ Fermiエネルギーを0.0以外の値に変更することも可能です.
物理量 (並び順は5.3節参照)
+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,
+ 後述のColor scale modeメニューから
+ Unicolorを選択してください.
+ その際, この"物理量"は利用されることはありませんが,
+ 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
+ (すべて1.0とするなど).
+ 付属のユーティリティーbxsf2frmsfを使うと
+ XCrysDen用の入力ファイルからfermisurferで読み取り可能な入力ファイルが
+ 作られます.
+ 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,
+ エネルギーバンドから計算されます.
+
使い方は次のとおりです.examples/ディレクトリにあるpb.bxsf
+ ファイルを例として使います.
作成した実行可能ファイルbxsf2frmsfにパスが通っている状態で
+$ bxsf2frmsf pb.bxsf
+ とコマンド, スペース, 入力ファイル名とタイプします. + その後, 次のファイルが生成されます.
+pb_vf.frmsf: Fermi速度の絶対値pb_vfx.frmsf: Fermi速度の$x$成分pb_vfy.frmsf: Fermi速度の$y$成分pb_vfz.frmsf: Fermi速度の$z$成分pb_vfa1.frmsf: Fermi速度の, 格子ベクトル${a_1}$に平行な成分pb_vfa2.frmsf: Fermi速度の, 格子ベクトル${a_2}$に平行な成分pb_vfa3.frmsf: Fermi速度の, 格子ベクトル${a_3}$に平行な成分入力ファイル(この場合はpb.bxsf)を右クリックし,
+ メニューから「プログラムから開く」を選択し,
+ 実行ファイルをbxsf2frmsf.exeに設定してください.
・fortran
@@ -230,17 +296,17 @@
int ibnd, ik1, ik2, ik3;
fo = fopen(“sample.frmsf”, “w”);
- ierr = fprintf(fo, "%d %d %d", nk1, nk2, nk3);
- ierr = fprintf(fo, "%d, iswitch);
- ierr = fprintf(fo, "%d, nbnd);
- ierr = fprintf(fp, "%e %e %e", bvec1[0], bvec1[1], bvec1[2]);
- ierr = fprintf(fp, "%e %e %e", bvec2[0], bvec2[1], bvec2[2]);
- ierr = fprintf(fp, "%e %e %e", bvec3[0], bvec3[1], bvec3[2]);
+ ierr = fprintf(fo, "%d %d %d\n", nk1, nk2, nk3);
+ ierr = fprintf(fo, "%d\n", iswitch);
+ ierr = fprintf(fo, "%d\n", nbnd);
+ ierr = fprintf(fo, "%e %e %e\n", bvec1[0], bvec1[1], bvec1[2]);
+ ierr = fprintf(fo, "%e %e %e\n", bvec2[0], bvec2[1], bvec2[2]);
+ ierr = fprintf(fo, "%e %e %e\n", bvec3[0], bvec3[1], bvec3[2]);
for (ibnd = 0; ibnd < nbnd; ++ibnd) {
for (ik1 = 0; ik1 < nk1; ++ik1) {
for (ik2 = 0; ik2 < nk2; ++ik2) {
for (ik3 = 0; ik3 < nk3; ++ik3) {
- ierr = fprintf(fo, "%e", eig[ibnd][ik1][ik2][ik3]);
+ ierr = fprintf(fo, "%e\n", eig[ibnd][ik1][ik2][ik3]);
}
}
}
@@ -249,7 +315,7 @@
for (ik1 = 0; ik1 < nk1; ++ik1) {
for (ik2 = 0; ik2 < nk2; ++ik2) {
for (ik3 = 0; ik3 < nk3; ++ik3) {
- ierr = fprintf(fo, "%e", x[ibnd][ik1][ik2][ik3]);
+ ierr = fprintf(fo, "%e\n", x[ibnd][ik1][ik2][ik3]);
}
}
}
@@ -463,6 +529,13 @@
Fermi Surferを終了します.
+
6.14, 画像の保存方法
+
+ fermisurferには画像をファイル出力する機能はありません.
+ 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
+ (Printscreenキーを押すなど)
+ 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.
+
7, ギャラリー
IrO$_2$のHall係数に対するFermi面上の各軌道からの寄与 (図10).
diff --git a/examples/pb.bxsf b/examples/pb.bxsf
new file mode 100644
index 0000000..6ca222f
--- /dev/null
+++ b/examples/pb.bxsf
@@ -0,0 +1,2480 @@
+ BEGIN_INFO
+ #
+ # this is a Band-XCRYSDEN-Structure-File
+ # aimed at Visualization of Fermi Surface
+ #
+ # Case: pb_fs.bxsf
+ #
+ Fermi Energy: 11.3103
+ END_INFO
+ BEGIN_BLOCK_BANDGRID_3D
+ band_energies
+ BANDGRID_3D_BANDS
+ 3
+ 17 17 17
+ 0.000000 0.000000 0.000000
+ -1.000000 -1.000000 1.000000
+ 1.000000 1.000000 1.000000
+ -1.000000 1.000000 -1.000000
+BAND: 7
+ 18.7413 17.7789 15.9214 13.9421 12.0347 10.2736
+ 8.7269 7.5322 7.0303 7.5322 8.7269 10.2736
+ 12.0347 13.9421 15.9214 17.7789 18.7413 17.7789
+ 18.0634 16.5352 14.6084 12.6900 10.8887 9.2724
+ 7.9461 7.1692 7.3413 8.3471 9.7878 11.4721
+ 13.3134 15.2239 16.9258 17.7789 15.9214 16.5352
+ 16.7234 15.2096 13.3733 11.5838 9.9401 8.5356
+ 7.5637 7.4061 8.1644 9.4570 11.0196 12.7043
+ 14.2446 15.2239 15.9214 13.9421 14.6084 15.2096
+ 15.1996 13.8673 12.2303 10.6414 9.2283 8.1523
+ 7.7305 8.2048 9.2975 10.6504 11.9031 12.7043
+ 13.3134 13.9421 12.0347 12.6900 13.3733 13.8673
+ 13.5551 12.4347 11.1171 9.8493 8.8077 8.2600
+ 8.4836 9.3127 10.1824 10.6504 11.0196 11.4721
+ 12.0347 10.2736 10.8887 11.5838 12.2303 12.4347
+ 11.8303 10.8831 9.9393 9.1633 8.7629 8.9617
+ 9.4039 9.3127 9.2975 9.4570 9.7878 10.2736
+ 8.7269 9.2724 9.9401 10.6414 11.1171 10.8831
+ 10.1357 9.3613 8.7937 8.6294 8.9692 8.9617
+ 8.4836 8.2048 8.1644 8.3471 8.7269 7.5322
+ 7.9461 8.5356 9.2283 9.8493 9.9393 9.3613
+ 8.6726 8.2241 8.2273 8.6294 8.7629 8.2600
+ 7.7305 7.4061 7.3413 7.5322 7.0303 7.1692
+ 7.5637 8.1523 8.8077 9.1633 8.7937 8.2241
+ 7.9739 8.2241 8.7937 9.1633 8.8077 8.1523
+ 7.5637 7.1692 7.0303 7.5322 7.3413 7.4061
+ 7.7305 8.2600 8.7629 8.6294 8.2273 8.2241
+ 8.6726 9.3613 9.9393 9.8493 9.2283 8.5356
+ 7.9461 7.5322 8.7269 8.3471 8.1644 8.2048
+ 8.4836 8.9617 8.9692 8.6294 8.7937 9.3613
+ 10.1357 10.8831 11.1171 10.6414 9.9401 9.2724
+ 8.7269 10.2736 9.7878 9.4570 9.2975 9.3127
+ 9.4039 8.9617 8.7629 9.1633 9.9393 10.8831
+ 11.8303 12.4347 12.2303 11.5838 10.8887 10.2736
+ 12.0347 11.4721 11.0196 10.6504 10.1824 9.3127
+ 8.4836 8.2600 8.8077 9.8493 11.1171 12.4347
+ 13.5551 13.8673 13.3733 12.6900 12.0347 13.9421
+ 13.3134 12.7043 11.9031 10.6504 9.2975 8.2048
+ 7.7305 8.1523 9.2283 10.6414 12.2303 13.8673
+ 15.1996 15.2096 14.6084 13.9421 15.9214 15.2239
+ 14.2446 12.7043 11.0196 9.4570 8.1644 7.4061
+ 7.5637 8.5356 9.9401 11.5838 13.3733 15.2096
+ 16.7234 16.5352 15.9214 17.7789 16.9258 15.2239
+ 13.3134 11.4721 9.7878 8.3471 7.3413 7.1692
+ 7.9461 9.2724 10.8887 12.6900 14.6084 16.5352
+ 18.0634 17.7789 18.7413 17.7789 15.9214 13.9421
+ 12.0347 10.2736 8.7269 7.5322 7.0303 7.5322
+ 8.7269 10.2736 12.0347 13.9421 15.9214 17.7789
+ 18.7413 17.7789 18.0634 16.5352 14.6084 12.6900
+ 10.8887 9.2724 7.9461 7.1692 7.3413 8.3471
+ 9.7878 11.4721 13.3134 15.2239 16.9258 17.7789
+ 18.0634 17.7789 16.9258 15.2239 13.3134 11.4721
+ 9.7878 8.3471 7.3413 7.1692 7.9461 9.2724
+ 10.8887 12.6900 14.6084 16.5352 18.0634 16.5352
+ 16.9258 16.5352 15.5800 13.9367 12.1341 10.4264
+ 8.9169 7.7532 7.2680 7.7532 8.9169 10.4264
+ 12.1341 13.9367 15.5800 16.5352 14.6084 15.2239
+ 15.5800 15.2096 14.2596 12.7507 11.1148 9.5975
+ 8.3483 7.6299 7.7987 8.7469 10.1000 11.6213
+ 13.0207 13.9367 14.6084 12.6900 13.3134 13.9367
+ 14.2596 13.8673 12.9432 11.6405 10.2571 9.0286
+ 8.1942 8.0939 8.7845 9.8931 10.9582 11.6213
+ 12.1341 12.6900 10.8887 11.4721 12.1341 12.7507
+ 12.9432 12.4347 11.5487 10.5226 9.5320 8.7900
+ 8.5918 9.0489 9.6570 9.8931 10.1000 10.4264
+ 10.8887 9.2724 9.7878 10.4264 11.1148 11.6405
+ 11.5487 10.8831 10.0782 9.3618 8.9101 8.9396
+ 9.5500 9.0489 8.7845 8.7469 8.9169 9.2724
+ 7.9461 8.3471 8.9169 9.5975 10.2571 10.5226
+ 10.0782 9.3613 8.7431 8.4407 8.6005 8.9396
+ 8.5918 8.0939 7.7987 7.7532 7.9461 7.1692
+ 7.3413 7.7532 8.3483 9.0286 9.5320 9.3618
+ 8.7431 8.2241 8.1009 8.4407 8.9101 8.7900
+ 8.1942 7.6299 7.2680 7.1692 7.3413 7.1692
+ 7.2680 7.6299 8.1942 8.7900 8.9101 8.4407
+ 8.1009 8.2241 8.7431 9.3618 9.5320 9.0286
+ 8.3483 7.7532 7.3413 8.3471 7.9461 7.7532
+ 7.7987 8.0939 8.5918 8.9396 8.6005 8.4407
+ 8.7431 9.3613 10.0782 10.5226 10.2571 9.5975
+ 8.9169 8.3471 9.7878 9.2724 8.9169 8.7469
+ 8.7845 9.0489 9.5500 8.9396 8.9101 9.3618
+ 10.0782 10.8831 11.5487 11.6405 11.1148 10.4264
+ 9.7878 11.4721 10.8887 10.4264 10.1000 9.8931
+ 9.6570 9.0489 8.5918 8.7900 9.5320 10.5226
+ 11.5487 12.4347 12.9432 12.7507 12.1341 11.4721
+ 13.3134 12.6900 12.1341 11.6213 10.9582 9.8931
+ 8.7845 8.0939 8.1942 9.0286 10.2571 11.6405
+ 12.9432 13.8673 14.2596 13.9367 13.3134 15.2239
+ 14.6084 13.9367 13.0207 11.6213 10.1000 8.7469
+ 7.7987 7.6299 8.3483 9.5975 11.1148 12.7507
+ 14.2596 15.2096 15.5800 15.2239 16.9258 16.5352
+ 15.5800 13.9367 12.1341 10.4264 8.9169 7.7532
+ 7.2680 7.7532 8.9169 10.4264 12.1341 13.9367
+ 15.5800 16.5352 16.9258 17.7789 18.0634 16.5352
+ 14.6084 12.6900 10.8887 9.2724 7.9461 7.1692
+ 7.3413 8.3471 9.7878 11.4721 13.3134 15.2239
+ 16.9258 17.7789 15.9214 16.5352 16.7234 15.2096
+ 13.3733 11.5838 9.9401 8.5356 7.5637 7.4061
+ 8.1644 9.4570 11.0196 12.7043 14.2446 15.2239
+ 15.9214 16.5352 16.9258 16.5352 15.5800 13.9367
+ 12.1341 10.4264 8.9169 7.7532 7.2680 7.7532
+ 8.9169 10.4264 12.1341 13.9367 15.5800 16.5352
+ 16.7234 16.5352 15.9214 15.2239 14.2446 12.7043
+ 11.0196 9.4570 8.1644 7.4061 7.5637 8.5356
+ 9.9401 11.5838 13.3733 15.2096 16.7234 15.2096
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+ 16.8288 17.6574 17.6914 18.0439 18.4517 18.4498
+ 18.0220 17.3856 16.7281 16.1478 15.6938 15.3909
+ 15.2503 15.2741 15.4572 15.8877 16.2508 17.1621
+ 18.0255 18.0439 18.3834 18.7408 18.7736 18.4498
+ 17.9148 17.3307 16.7989 16.3747 16.0866 15.9474
+ 15.9593 16.3405 16.8288 17.1621 17.3166 18.2592
+ 18.3834 18.6421 18.8148 18.7408 18.4517 18.0407
+ 17.5989 17.1947 16.8745 16.6667 16.5853 16.8493
+ 17.2481 17.6574 18.0255 18.2592 18.2903 18.6421
+ 18.7413 18.6421 18.3834 18.0439 17.6914 17.3732
+ 17.1224 16.9623 16.9073 16.9623 17.1224 17.3732
+ 17.6914 18.0439 18.3834 18.6421 18.7413
+ END_BANDGRID_3D
+ END_BLOCK_BANDGRID_3D
diff --git a/src/Makefile b/src/Makefile
index ef0bf04..31fd4ef 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -1,7 +1,7 @@
CC = gcc
-CFLAGS=-fopenmp -O3 -lglut -lGLU -lGL -lm -g
+CFLAGS=-fopenmp -O3 -lglut -lGLU -lGL -lm -g
# for mac
#CFLAGS=-D mac -O3 -lglut -lGLU -lGL -lm
diff --git a/src/bxsf2frmsf.c b/src/bxsf2frmsf.c
index ecbc7c4..9d3f964 100644
--- a/src/bxsf2frmsf.c
+++ b/src/bxsf2frmsf.c
@@ -123,20 +123,20 @@ void fvel() {
/*
Compute direct lattice vectors
*/
- det = -bvec[0][2] * bvec[1][1] * bvec[2][0]
- + bvec[0][1] * bvec[1][2] * bvec[2][0]
- + bvec[0][2] * bvec[1][0] * bvec[2][1]
- - bvec[0][0] * bvec[1][2] * bvec[2][1]
- - bvec[0][1] * bvec[1][0] * bvec[2][2]
+ det = -bvec[0][2] * bvec[1][1] * bvec[2][0]
+ + bvec[0][1] * bvec[1][2] * bvec[2][0]
+ + bvec[0][2] * bvec[1][0] * bvec[2][1]
+ - bvec[0][0] * bvec[1][2] * bvec[2][1]
+ - bvec[0][1] * bvec[1][0] * bvec[2][2]
+ bvec[0][0] * bvec[1][1] * bvec[2][2];
- avec[0][0] = -bvec[1][2] * bvec[2][1] + bvec[1][1] * bvec[2][2];
- avec[0][1] = bvec[0][2] * bvec[2][1] - bvec[0][1] * bvec[2][2];
- avec[0][2] = -bvec[0][2] * bvec[1][1] + bvec[0][1] * bvec[1][2];
- avec[1][0] = bvec[1][2] * bvec[2][0] - bvec[1][0] * bvec[2][2];
- avec[1][1] = -bvec[0][2] * bvec[2][0] + bvec[0][0] * bvec[2][2];
- avec[1][2] = bvec[0][2] * bvec[1][0] - bvec[0][0] * bvec[1][2];
- avec[2][0] = -bvec[1][1] * bvec[2][0] + bvec[1][0] * bvec[2][1];
+ avec[0][0] = -bvec[1][2] * bvec[2][1] + bvec[1][1] * bvec[2][2];
+ avec[0][1] = bvec[0][2] * bvec[2][1] - bvec[0][1] * bvec[2][2];
+ avec[0][2] = -bvec[0][2] * bvec[1][1] + bvec[0][1] * bvec[1][2];
+ avec[1][0] = bvec[1][2] * bvec[2][0] - bvec[1][0] * bvec[2][2];
+ avec[1][1] = -bvec[0][2] * bvec[2][0] + bvec[0][0] * bvec[2][2];
+ avec[1][2] = bvec[0][2] * bvec[1][0] - bvec[0][0] * bvec[1][2];
+ avec[2][0] = -bvec[1][1] * bvec[2][0] + bvec[1][0] * bvec[2][1];
avec[2][1] = bvec[0][1] * bvec[2][0] - bvec[0][0] * bvec[2][1];
avec[2][2] = -bvec[0][1] * bvec[1][0] + bvec[0][0] * bvec[1][1];
for (ii = 0; ii < 3; ++ii) {
@@ -208,58 +208,58 @@ void fvel() {
void write_file(char *fname1, char *ext, int component) {
- FILE* fo;
- int ierr, ibnd, ik0, ik1, ik2, ii;
- char fname2[256];
+ FILE* fo;
+ int ierr, ibnd, ik0, ik1, ik2, ii;
+ char fname2[256];
char *p;
-
- ii = 0;
- if (strstr(fname1, ".bxsf") != NULL) {
- for (p = &fname1[0]; p < strstr(fname1, ".bxsf"); p++) fname2[ii++] = *p;
- }
- else if (strstr(fname1, ".BXSF") != NULL) {
- for (p = &fname1[0]; p < strstr(fname1, ".BXSF"); p++) fname2[ii++] = *p;
- }
- else if (strstr(fname1, ".Bxsf") != NULL) {
- for (p = &fname1[0]; p < strstr(fname1, ".Bxsf"); p++) fname2[ii++] = *p;
- }
- else {
- printf("ERROR! Extension shoud be .bxsf, .BXSF, or .Bxsf !\n");
+
+ ii = 0;
+ if (strstr(fname1, ".bxsf") != NULL) {
+ for (p = &fname1[0]; p < strstr(fname1, ".bxsf"); p++) fname2[ii++] = *p;
+ }
+ else if (strstr(fname1, ".BXSF") != NULL) {
+ for (p = &fname1[0]; p < strstr(fname1, ".BXSF"); p++) fname2[ii++] = *p;
+ }
+ else if (strstr(fname1, ".Bxsf") != NULL) {
+ for (p = &fname1[0]; p < strstr(fname1, ".Bxsf"); p++) fname2[ii++] = *p;
+ }
+ else {
+ printf("ERROR! Extension shoud be .bxsf, .BXSF, or .Bxsf !\n");
printf(" Press any key to exit.\n");
getchar();
- exit(-1);
- }
- sprintf(&fname2[ii], "%s", ext);
-
- printf(" %s\n", fname2);
-
- fo = fopen(fname2, "w");
- ierr = fprintf(fo, "%d %d %d\n", ng[0], ng[1], ng[2]);
- ierr = fprintf(fo, "%d\n", 1);
- ierr = fprintf(fo, "%d\n", nb);
- ierr = fprintf(fo, "%e %e %e\n", bvec[0][0], bvec[1][0], bvec[2][0]);
- ierr = fprintf(fo, "%e %e %e\n", bvec[0][1], bvec[1][1], bvec[2][1]);
- ierr = fprintf(fo, "%e %e %e\n", bvec[0][2], bvec[1][2], bvec[2][2]);
-
- for (ibnd = 0; ibnd < nb; ++ibnd) {
- for (ik0 = 0; ik0 < ng[0]; ++ik0) {
- for (ik1 = 0; ik1 < ng[1]; ++ik1) {
- for (ik2 = 0; ik2 < ng[2]; ++ik2) {
- ierr = fprintf(fo, "%e\n", eig[ibnd][ik0][ik1][ik2]);
- }
- }
- }
- }
- for (ibnd = 0; ibnd < nb; ++ibnd) {
- for (ik0 = 0; ik0 < ng[0]; ++ik0) {
- for (ik1 = 0; ik1 < ng[1]; ++ik1) {
- for (ik2 = 0; ik2 < ng[2]; ++ik2) {
- ierr = fprintf(fo, "%e\n", vf[ibnd][ik0][ik1][ik2][component]);
- }
- }
- }
- }
- fclose(fo);
+ exit(-1);
+ }
+ sprintf(&fname2[ii], "%s", ext);
+
+ printf(" %s\n", fname2);
+
+ fo = fopen(fname2, "w");
+ ierr = fprintf(fo, "%d %d %d\n", ng[0], ng[1], ng[2]);
+ ierr = fprintf(fo, "%d\n", 1);
+ ierr = fprintf(fo, "%d\n", nb);
+ ierr = fprintf(fo, "%e %e %e\n", bvec[0][0], bvec[1][0], bvec[2][0]);
+ ierr = fprintf(fo, "%e %e %e\n", bvec[0][1], bvec[1][1], bvec[2][1]);
+ ierr = fprintf(fo, "%e %e %e\n", bvec[0][2], bvec[1][2], bvec[2][2]);
+
+ for (ibnd = 0; ibnd < nb; ++ibnd) {
+ for (ik0 = 0; ik0 < ng[0]; ++ik0) {
+ for (ik1 = 0; ik1 < ng[1]; ++ik1) {
+ for (ik2 = 0; ik2 < ng[2]; ++ik2) {
+ ierr = fprintf(fo, "%e\n", eig[ibnd][ik0][ik1][ik2]);
+ }
+ }
+ }
+ }
+ for (ibnd = 0; ibnd < nb; ++ibnd) {
+ for (ik0 = 0; ik0 < ng[0]; ++ik0) {
+ for (ik1 = 0; ik1 < ng[1]; ++ik1) {
+ for (ik2 = 0; ik2 < ng[2]; ++ik2) {
+ ierr = fprintf(fo, "%e\n", vf[ibnd][ik0][ik1][ik2][component]);
+ }
+ }
+ }
+ }
+ fclose(fo);
}/*void write_file()*/
diff --git a/src/fermisurfer.c b/src/fermisurfer.c
index 7ceff70..dea2b4b 100644
--- a/src/fermisurfer.c
+++ b/src/fermisurfer.c
@@ -66,7 +66,7 @@ int lmouse = 1; /**< Switch for the mouse function */
/**
Menu
*/
-int ibandmenu, ibgmenu, icsmenu, ibzmenu, inlmenu,
+int ibandmenu, isetview, ibgmenu, icsmenu, ibzmenu, inlmenu,
icbmenu, itetmenu, istereomenu, imousemenu, imenu;
/**
* Variables for Brillouin zone boundaries
@@ -102,6 +102,7 @@ GLfloat trans[3] = {0.0, 0.0, 0.0}; /**< Translation */
GLfloat rot[3][3] = {{1.0, 0.0, 0.0}, /**< Rotation matrix */
{0.0, 1.0, 0.0},
{0.0, 0.0, 1.0}};
+GLfloat thetax = 0.0, thetay = 0.0, thetaz = 0.0;
/**
* Colors
*/
@@ -1905,7 +1906,81 @@ void menu_shiftEF(int value /**< [in] Selected menu*/)
glutPostRedisplay();
}
}
+/*
+Setting of view
+*/
+void menu_view(int value /**< [in] Selected menu*/)
+{
+ int ib, i0, i1, i2, ierr;
+ GLfloat emin, emax;
+
+ if (value == 1) {
+
+ printf(" Current Scale : %f\n", scl);
+ printf(" New Scale : ");
+ scanf("%f", &scl);
+
+ }
+ else if (value == 2) {
+
+ printf(" Current Position(x y) : %f %f\n", trans[0], trans[1]);
+ printf(" New Position(x y) : ");
+ scanf("%f %f", &trans[0], &trans[1]);
+
+ }
+ else if (value == 3) {
+
+ /*
+ printf("\n##### Current View setting #####\n\n");
+ printf(" Rot : %10.5f %10.5f %10.5f\n", rot[0][0], rot[0][1], rot[0][2]);
+ printf(" %10.5f %10.5f %10.5f\n", rot[1][0], rot[1][1], rot[1][2]);
+ printf(" %10.5f %10.5f %10.5f\n", rot[2][0], rot[2][1], rot[2][2]);
+ */
+ /**/
+ thetay = asin(rot[0][2]);
+ if (cosf(thetay) != 0.0) {
+ if (-rot[1][2] / cosf(thetay) >= 0.0) thetax = acosf(rot[2][2] / cosf(thetay));
+ else thetax = 6.283185307 - acosf(rot[2][2] / cosf(thetay));
+ if (-rot[0][1] / cosf(thetay) >= 0.0) thetaz = acosf(rot[0][0] / cosf(thetay));
+ else thetaz = 6.283185307 - acosf(rot[0][0] / cosf(thetay));
+ }
+ else {
+ thetax = 0.0;
+ if (rot[1][0] >= 0.0) thetaz = acosf(rot[1][1]);
+ else thetaz = 6.283185307 - acosf(rot[1][1]);
+ }
+ thetax = 180.0 / 3.14159265 * thetax;
+ thetay = 180.0 / 3.14159265 * thetay;
+ thetaz = 180.0 / 3.14159265 * thetaz;
+ printf(" Current Rotation (theta_x theta_y teta_z) in degree : %f %f %f\n", thetax, thetay, thetaz);
+ printf(" New Rotation (theta_x theta_y teta_z) in degree : ");
+ scanf("%f %f %f", &thetax, &thetay, &thetaz);
+ thetax = 3.14159265 / 180.0 * thetax;
+ thetay = 3.14159265 / 180.0 * thetay;
+ thetaz = 3.14159265 / 180.0 * thetaz;
+
+ rot[0][0] = cosf(thetay)* cosf(thetaz);
+ rot[0][1] = -cosf(thetay)* sin(thetaz);
+ rot[0][2] = sinf(thetay);
+ rot[1][0] = cosf(thetaz)* sinf(thetax)* sinf(thetay) + cosf(thetax)* sinf(thetaz);
+ rot[1][1] = cosf(thetax) * cosf(thetaz) - sinf(thetax)* sinf(thetay)* sinf(thetaz);
+ rot[1][2] = -cosf(thetay)* sinf(thetax);
+ rot[2][0] = -cosf(thetax)* cosf(thetaz)* sinf(thetay) + sinf(thetax)* sinf(thetaz);
+ rot[2][1] = cosf(thetaz)* sinf(thetax) + cosf(thetax)* sinf(thetay)* sinf(thetaz);
+ rot[2][2] = cos(thetax)* cosf(thetay);
+
+ /*
+ printf("\n##### New View setting #####\n\n");
+ printf(" Rot : %10.5f %10.5f %10.5f\n", rot[0][0], rot[0][1], rot[0][2]);
+ printf(" %10.5f %10.5f %10.5f\n", rot[1][0], rot[1][1], rot[1][2]);
+ printf(" %10.5f %10.5f %10.5f\n", rot[2][0], rot[2][1], rot[2][2]);
+ */
+
+ }
+ glutPostRedisplay();
+
+}
/**
* Change mouse function
*/
@@ -2198,6 +2273,11 @@ void FS_CreateMenu()
/* Shift Fermi energy */
ishiftEF = glutCreateMenu(menu_shiftEF);
glutAddMenuEntry("Shift Fermi energy", 1);
+ /* Set view */
+ isetview = glutCreateMenu(menu_view);
+ glutAddMenuEntry("Scale", 1);
+ glutAddMenuEntry("Position", 2);
+ glutAddMenuEntry("Rotation", 3);
/* Background color */
ibgmenu = glutCreateMenu(menu_bgcolor);
if (blackback == 1) glutAddMenuEntry("[x] Black", 1);
@@ -2254,6 +2334,7 @@ void FS_CreateMenu()
glutAddSubMenu("Band", ibandmenu);
glutAddSubMenu("Mouse Drag", imousemenu);
glutAddSubMenu("Shift Fermi energy", ishiftEF);
+ glutAddSubMenu("Set view", isetview);
glutAddSubMenu("Background color", ibgmenu);
glutAddSubMenu("Color scale mode", icsmenu);
glutAddSubMenu("Brillouin zone", ibzmenu);