DFTSpecification

feos_dft

Trait DFTSpecification 

Source 
pub trait DFTSpecification<D: Dimension, F>: Send + Sync {
    // Required method
    fn calculate_bulk_density(
        &self,
        profile: &DFTProfile<D, F>,
        bulk_density: &Array1<f64>,
        z: &Array1<f64>,
    ) -> FeosResult<Array1<f64>>;
}
Expand description

General specifications for the chemical potential in a DFT calculation.

In the most basic case, the chemical potential is specified in a DFT calculation, for more general systems, this trait provides the possibility to declare additional equations for the calculation of the chemical potential during the iteration.

Required Methods§

Source

fn calculate_bulk_density( &self, profile: &DFTProfile<D, F>, bulk_density: &Array1<f64>, z: &Array1<f64>, ) -> FeosResult<Array1<f64>>

Implementors§