castep_param_io/param/electro_min/
electronic_minimizer.rs

1use castep_param_derive::KeywordDisplay;
2use serde::{Deserialize, Serialize};
3
4#[derive(
5    Debug,
6    Clone,
7    Copy,
8    Hash,
9    Serialize,
10    Deserialize,
11    PartialEq,
12    Eq,
13    PartialOrd,
14    Ord,
15    Default,
16    KeywordDisplay,
17)]
18#[keyword_display(field = "ELECTRONIC_MINIMIZER")]
19/// This keyword controls the method used to minimize electronic states.
20/// Available options are:
21/// - SD - minimizer takes up to 10 SD steps.
22/// - CG - minimizer takes one SD step followed by up to 4 CG steps.
23/// The default values for the number of steps can be overwritten using the MAX_SD_STEPS and MAX_CG_STEPS keywords.
24/// # Default
25/// `CG`
26/// # Example
27/// `ELECTRONIC_MINIMIZER : SD`
28pub enum ElectronicMinimizer {
29    SD,
30    #[default]
31    CG,
32}