Crate gosh_fire

Implementation of the Fast-Inertial-Relaxation-Engine (FIRE) algorithm

References

• Bitzek, E. et al. Structural Relaxation Made Simple. Phys. Rev. Lett. 2006, 97 (17), 170201.
• http://users.jyu.fi/~pekkosk/resources/pdf/FIRE.pdf
• https://github.com/siesta-project/flos/blob/master/flos/optima/fire.lua

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
});

Modules

lj

Structs

FIRE

The Fast-Inertial-Relaxation-Engine (FIRE) algorithm

FireIter

Iterator over optimization iterations.

Output

Evaluated function value and gradient

Progress

Important iteration data in minimization, useful for progress monitor or defining artificial termination criteria.

UserTermination

For user defined termination criteria

Enums

MdScheme

MD Integration formulations for position update and velocity update

Traits

GradientBasedMinimizerDeprecated

Common interfaces for structure relaxation

TerminationCriteria

Define termination conditions

Functions

fire

Create FIRE optimization interface

monitor

Create user defined monitor or termination criteria with a closure