FunctionalContribution

feos_dft

Trait FunctionalContribution 

Source 
pub trait FunctionalContribution: Sync + Send {
    // Required methods
    fn name(&self) -> &'static str;
    fn weight_functions<N: DualNum<f64> + Copy>(
        &self,
        temperature: N,
    ) -> WeightFunctionInfo<N>;
    fn helmholtz_energy_density<N: DualNum<f64> + Copy>(
        &self,
        temperature: N,
        weighted_densities: ArrayView2<'_, N>,
    ) -> FeosResult<Array1<N>>;

    // Provided methods
    fn weight_functions_pdgt<N: DualNum<f64> + Copy>(
        &self,
        temperature: N,
    ) -> WeightFunctionInfo<N> { ... }
    fn bulk_helmholtz_energy_density<N: DualNum<f64> + Copy>(
        &self,
        state: &StateHD<N>,
    ) -> N { ... }
    fn first_partial_derivatives<N: DualNum<f64> + Copy>(
        &self,
        temperature: N,
        weighted_densities: Array2<N>,
        helmholtz_energy_density: ArrayViewMut1<'_, N>,
        first_partial_derivative: ArrayViewMut2<'_, N>,
    ) -> FeosResult<()> { ... }
    fn second_partial_derivatives(
        &self,
        temperature: f64,
        weighted_densities: ArrayView2<'_, f64>,
        helmholtz_energy_density: ArrayViewMut1<'_, f64>,
        first_partial_derivative: ArrayViewMut2<'_, f64>,
        second_partial_derivative: ArrayViewMut3<'_, f64>,
    ) -> FeosResult<()> { ... }
}
Expand description

Individual functional contribution that can be evaluated using generalized (hyper) dual numbers.

Required Methods§

Source

fn name(&self) -> &'static str

Return the name of the contribution.

Source

fn weight_functions<N: DualNum<f64> + Copy>( &self, temperature: N, ) -> WeightFunctionInfo<N>

Return the weight functions required in this contribution.

Source

fn helmholtz_energy_density<N: DualNum<f64> + Copy>( &self, temperature: N, weighted_densities: ArrayView2<'_, N>, ) -> FeosResult<Array1<N>>

Return the Helmholtz energy density for the given temperature and weighted densities.

Provided Methods§

Source

fn weight_functions_pdgt<N: DualNum<f64> + Copy>( &self, temperature: N, ) -> WeightFunctionInfo<N>

Overwrite this if the weight functions in pDGT are different than for DFT.

Source

fn bulk_helmholtz_energy_density<N: DualNum<f64> + Copy>( &self, state: &StateHD<N>, ) -> N

Source

fn first_partial_derivatives<N: DualNum<f64> + Copy>( &self, temperature: N, weighted_densities: Array2<N>, helmholtz_energy_density: ArrayViewMut1<'_, N>, first_partial_derivative: ArrayViewMut2<'_, N>, ) -> FeosResult<()>

Source

fn second_partial_derivatives( &self, temperature: f64, weighted_densities: ArrayView2<'_, f64>, helmholtz_energy_density: ArrayViewMut1<'_, f64>, first_partial_derivative: ArrayViewMut2<'_, f64>, second_partial_derivative: ArrayViewMut3<'_, f64>, ) -> FeosResult<()>

Dyn Compatibility§

This trait is not dyn compatible.

In older versions of Rust, dyn compatibility was called "object safety", so this trait is not object safe.

Implementors§