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VisBAR

  • 公開度：3 ★★★
  • ドキュメント充実度：2 ★★☆
A set of Python scripts for post-simulation data analysis of large-scale electronic state calculations. Currently the open script is ‘VisBAR Wave Batch’ that visualizes many wavefunctions, as isosurfaces, simultaneously. The script generates picture files in PNG and other formats from grid data files in the Gaussian cube format. Many data files can be treated in parallelism by MPI.

基本情報
Last Update:2021/03/06

公式サイト

https://github.com/visbar/

ライセンス

MIT License
利用環境 The script requires the free visualization module of Visualization Tool Kit.
開発者 Takeo Hoshi, Hiroto Imachi ( Tottori University, Department of Applied Mathematics and Physics )
手法 Visualization of wave function from Gaussian Cube formatted file
関連アプリ
関連キーワード
文献 T. Hoshi, Y. Akiyama, T. Tanaka and T. Ohno, 'Ten-million-atom electronic structure calculations on the K computer with a massively parallel order-N theory', J. Phys. Soc. Jpn. 82, 023710, 4pp (2013)
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