README.md

bader-rs (0.4.8)

An incredibly fast, multi-threaded, Bader charge partitioning tool. Based on methods presented in Yu Min and Trinkle Dallas R. 2011 J. Che.m Phys. 134 064111 with adaptions for multi-threading and increased speed.

Installation

Pre-built Binary

There are pre-built 64bit binaries for Linux, Mac and Windows provided with the source code for the latest release.

Cargo

If these binaries don't cover your OS the easiest way to install is via cargo.

$ cargo install bader

From Source

To check out the lastest features not in the binaries yet you can compile from source. To do this run the following, which will create the ./target/release/bca executable.

$ git clone https://github.com/adam-kerrigan/bader-rs
$ cd bader-rs
$ cargo build --verbose --release

From here you can either move or link the binary to folder in your path.

$ mv ./target/release/bca ~/bin

Minimum Supported Rust Version (MSRV)

This crate is guaranteed to compile on stable Rust 1.56.1 and up.

Usage

The program takes a charge density file as input and performs Bader analysis of the data. Currently it supports density in VASP or cube formats. It is recommended to run VASP calculations with LAECHG = .TRUE. to print the core density and self-consistent valence density. These can then be passed as reference files to the program using the -r, --reference flag where they will be summed.

$ bca CHGCAR -r AECCAR0 -r AECCAR2

VASP charge density files containing spin densities will output the the partitioned spin also. To achieve this for cube files requires using the --spin flag to pass a second file to treat as the spin density.

$ bca charge-density.cube -s spin-density.cube

For a detailed list of usage options run

$ bca --help

Output

The program outputs the Atomic Charge File (ACF.dat) which contians the charge (and spin) information for each atom.

License

MIT