FIRE: fast inertial relaxation engine algorithm

Features

• Fast & Reliable Rust implementation.
• MD integration schemes: Velocity Verlet and Semi-implicit Euler methods
• line search for optimal step size.

Usage

use fire::*;

let mut x = [0.0];
fire().minimize(&mut x, |x, gx| {
    let fx = (x[0] - 1.).powi(2);
    gx[0] = 2.0 * (x[0] - 1.0);
    fx
});

References

• Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P. Structural Relaxation Made Simple. Phys. Rev. Lett. 2006, 97 (17), 170201. https://doi.org/10.1103/PhysRevLett.97.170201.

• http://users.jyu.fi/~pekkosk/resources/pdf/FIRE.pdf

• Shuang, F.; Xiao, P.; Shi, R.; Ke, F.; Bai, Y. Influence of Integration Formulations on the Performance of the Fast Inertial Relaxation Engine (FIRE) Method. Computational Materials Science 2019, 156, 135–141. https://doi.org/10.1016/j.commatsci.2018.09.049.

• flos/fire.lua at master · siesta-project/flos

• ase/optimize/fire.py · master · shrx / ase · GitLab