From 7f89ca484751d5204e14a9a32860877dfa749439 Mon Sep 17 00:00:00 2001 From: mitsuaki1987 Date: Thu, 21 Apr 2016 17:08:48 +0900 Subject: [PATCH] Add example for bxsf2frmsf --- doc/manual_right_en.html | 120 +- doc/manual_right_ja.html | 129 +- examples/pb.bxsf | 2480 ++++++++++++++++++++++++++++++++++++++ src/Makefile | 2 +- src/bxsf2frmsf.c | 122 +- src/fermisurfer.c | 83 +- 6 files changed, 2822 insertions(+), 114 deletions(-) create mode 100644 examples/pb.bxsf diff --git a/doc/manual_right_en.html b/doc/manual_right_en.html index c97d74f..a136413 100644 --- a/doc/manual_right_en.html +++ b/doc/manual_right_en.html @@ -18,7 +18,7 @@

Manual for FermiSurfer

-

Version 1.5

+

Version 1.6

Mitsuaki Kawamura


@@ -54,11 +54,14 @@

1, Introduction


3, Files in this package

-

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

@@ -109,7 +112,9 @@

1, Introduction


4.3, Installation in Windows

-

Use an executable bin/fermisurfer.exe

+

Use an executable bin/fermisurfer.exe . + You can also compile fermisurfer manually + by using freeglut library.


5, Input file

@@ -123,9 +128,6 @@

1, Introduction

  • 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
      -
    1. The $k$ point grid

    2. -
    3. 0 for ${\rm \Gamma}$ centered grid. 1 for shifted grid.

    4. +
    5. The number of $k$ in each direction

    6. +
    7. 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 : + $x_i = \frac{2 i - 1}{2 N_1}$

        +
      • +
      +
    8. The number of bands

    9. Reciprocal lattice vector 1 (arbitrary unit)

    10. Reciprocal lattice vector 2

    11. Reciprocal lattice vector 3

    12. -
    13. Energy

    14. -
    15. Matrix elements

    16. +
    17. 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.

    18. +
    19. 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.

      +
    +

    5.2, Converting bxsf file

    + +

    + 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.

    + +

    5.2.1, For Linuxの場合

    + +

    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:

    + + +

    5.2.2, For Windows

    + +

    Click mouse right button on the input file. + Choose "Open With ..." menu, then choose bxsf2frmsf.exe.

    +

    - 5.2, How to produce the input file in C and fortran programs

    + 5.3, How to produce the input file in C and fortran programs

    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.


    4.3, Windowsの場合

    -

    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.


    5, Input file

    -

    5.1, input fileの書式

    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 @@
         
    1. $k$グリッド数

    2. -
    3. ${\rm \Gamma}$点を含むグリッド - (含まないグリッドでは1とする)

    4. +
    5. $k$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 : + $x_i = \frac{2 i - 1}{2 N_1}$

        +
      • +
      +
    6. バンド本数

    7. 逆格子ベクトル1 (任意単位)

    8. 逆格子ベクトル2

    9. 逆格子ベクトル3

    10. -
    11. エネルギー (並び順は下記参照)

    12. -
    13. 物理量 (並び順は下記参照)

    14. +
    15. 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.

    16. +
    17. 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).

      +
    + +

    5.2, BXSF形式からの変換

    -

    5.2, C/fortranでの入力ファイルの書き出し方

    +

    + 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.

    + +

    5.2.1, Linuxの場合

    + +

    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.

    + + +

    5.2.2, Windowsの場合

    + +

    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.

    + +

    5.3, C/fortranでの入力ファイルの書き出し方

    ・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 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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);