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bader

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Bader Charge Analysis

Installation

To install this package, run one of the following:

Conda
$conda install conda-forge::bader

Usage Tracking

1.0.5
1.0.4
2 / 8 versions selected
Downloads (Last 6 months): 0

Description

We have developed a fast algorithm for doing Bader's analysis on a charge density grid. The program (see below) can read in charge densities in the VASP CHGCAR format, or the Gaussian CUBE format. The program outputs the total charge associated with each atom, and the zero flux surfaces defining the Bader volumes.

About

Summary

Bader Charge Analysis

Last Updated

Nov 27, 2024 at 06:19

License

GPL-3.0-or-later

Total Downloads

50.9K

Supported Platforms

linux-64
macOS-64