castep_param_io/param/basis_set/
cut_off_energy.rs

1
2use castep_param_derive::KeywordDisplay;
3use serde::{Deserialize, Serialize};
4
5
6/// This keyword specifies the cutoff energy for the plane wave basis sets that will be used in the calculation.
7/// If the BASIS_PRECISION is defined, the cutoff energy will be equal to the highest of the cutoff energies associated with the chosen level of accuracy, for the pseudopotentials used in the calculation.
8/// If neither the BASIS_PRECISION nor the CUT_OFF_ENERGY are defined, the default cutoff energy is that associated with the FINE level of accuracy, for the pseudopotentials in the calculation.
9/// # Note
10/// It is not possible to specify both the BASIS_PRECISION and the CUT_OFF_ENERGY in a single file.
11#[derive(
12    Debug, Clone, Copy, Deserialize, Serialize, PartialEq, PartialOrd, Default, KeywordDisplay,
13)]
14#[keyword_display(field="CUT_OFF_ENERGY", from=f64, value=f64, display_format="{:20.15}")]
15pub struct CutoffEnergy(f64);