castep_param_io/param/basis_set/
fixed_npw.rs

1
2use castep_param_derive::KeywordDisplay;
3use serde::{Deserialize, Serialize};
4
5
6/// This keyword determines whether a fixed number of plane waves (fixed size
7/// basis : TRUE) or a fixed plane wave cutoff energy
8/// (fixed quality basis : FALSE) will be used when doing a variable cell
9/// calculation.
10/// This setting affects geometry optimization with variable cell parameters
11/// and molecular dynamics with NPT or NPH ensembles.
12/// # Note
13/// You should turn off finite basis set correction when using a
14/// fixed size basis (see FINITE_BASIS_CORR).
15/// # Default
16/// `FALSE`
17/// # Example
18/// `FIXED_NPW : TRUE`
19#[derive(
20    Debug,
21    Clone,
22    Copy,
23    Serialize,
24    Deserialize,
25    PartialEq,
26    Eq,
27    PartialOrd,
28    Ord,
29    Hash,
30    Default,
31    KeywordDisplay,
32)]
33#[keyword_display(field="FIXED_NPW", from=bool,value=bool)]
34pub struct FixedNPW(bool);