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Level of openness:3 ★★★ Document quality:1 ★☆☆ 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.


Takeo Hoshi, Hiroto Imachi ( Tottori University, Department of Applied Mathematics and Physics )


Visualization of wave function from Gaussian Cube formatted file


MIT License

Related Application

The script requires the free visualization module of Visualization Tool Kit.


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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