castep_param_io/param/geom_opt/
geom_method.rs

1use castep_param_derive::KeywordDisplay;
2use serde::{Deserialize, Serialize};
3
4#[derive(
5    Debug,
6    Clone,
7    Copy,
8    PartialEq,
9    Eq,
10    PartialOrd,
11    Ord,
12    Hash,
13    Serialize,
14    Deserialize,
15    KeywordDisplay,
16    Default,
17)]
18#[keyword_display(field = "GEOM_METHOD")]
19#[allow(clippy::upper_case_acronyms)]
20/// This keyword determines the method used for geometry optimization.
21/// Available options are:
22/// - BFGS - BFGS minimization.
23/// - LBFGS - low-memory BFGS minimization.
24/// - Delocalized (or Delocalised) - BFGS minimization using delocalized internal coordinates instead of Cartesian coordinates.
25/// - DampedMD - Damped molecular dynamics.
26/// - TPSD - Two-point steepest descent.
27/// - # Default
28/// - BFGS
29/// - # Example
30/// - `GEOM_METHOD : DampedMD`
31pub enum GeomMethod {
32    #[default]
33    BFGS,
34    LBFGS,
35    Delocalized,
36    DampedMD,
37    TPSD,
38}