Struct DFTProfile 

pub struct DFTProfile<D: Dimension, F> {
    pub grid: Grid,
    pub convolver: Arc<dyn Convolver<f64, D>>,
    pub temperature: Temperature,
    pub density: Density<Array<f64, D::Larger>>,
    pub specification: Arc<dyn DFTSpecification<D, F>>,
    pub external_potential: Array<f64, D::Larger>,
    pub bulk: State<F>,
    pub solver_log: Option<DFTSolverLog>,
    pub lanczos: Option<i32>,
}

A one-, two-, or three-dimensional density profile.

Fields

grid: Grid

convolver: Arc<dyn Convolver<f64, D>>

temperature: Temperature

density: Density<Array<f64, D::Larger>>

specification: Arc<dyn DFTSpecification<D, F>>

external_potential: Array<f64, D::Larger>

bulk: State<F>

solver_log: Option<DFTSolverLog>

lanczos: Option<i32>

Implementations

impl<D: Dimension, F: HelmholtzEnergyFunctional> DFTProfile<D, F>

where D::Larger: Dimension<Smaller = D>,

pub fn grand_potential_density(&self) -> FeosResult<Pressure<Array<f64, D>>>

Calculate the grand potential density $\omega$.

pub fn grand_potential(&self) -> FeosResult<Energy>

Calculate the grand potential $\Omega$.

pub fn functional_derivative(&self) -> FeosResult<Array<f64, D::Larger>>

Calculate the (residual) intrinsic functional derivative $\frac{\delta\mathcal{F}}{\delta\rho_i(\mathbf{r})}$.

impl<D: Dimension + RemoveAxis + 'static, F: HelmholtzEnergyFunctional> DFTProfile<D, F>

where D::Larger: Dimension<Smaller = D>, D::Smaller: Dimension<Larger = D>, <D::Larger as Dimension>::Larger: Dimension<Smaller = D::Larger>,

pub fn residual_entropy_density( &self, ) -> FeosResult<EntropyDensity<Array<f64, D>>>

Calculate the residual entropy density $s^\mathrm{res}(\mathbf{r})$.

Untested with heterosegmented functionals.

pub fn entropy_density_contributions( &self, temperature: f64, density: &Array<f64, D::Larger>, convolver: &dyn Convolver<Dual64, D>, ) -> FeosResult<Vec<Array<f64, D>>>

Calculate the individual contributions to the entropy density.

Untested with heterosegmented functionals.

impl<D: Dimension + RemoveAxis + 'static, F: HelmholtzEnergyFunctional + Total> DFTProfile<D, F>

where D::Larger: Dimension<Smaller = D>, D::Smaller: Dimension<Larger = D>, <D::Larger as Dimension>::Larger: Dimension<Smaller = D::Larger>,

pub fn entropy_density( &self, contributions: Contributions, ) -> FeosResult<EntropyDensity<Array<f64, D>>>

Calculate the entropy density $s(\mathbf{r})$.

Untested with heterosegmented functionals.

pub fn entropy(&self, contributions: Contributions) -> FeosResult<Entropy>

Calculate the entropy $S$.

Untested with heterosegmented functionals.

pub fn internal_energy_density( &self, contributions: Contributions, ) -> FeosResult<Pressure<Array<f64, D>>>

where D: Dimension, D::Larger: Dimension<Smaller = D>,

Calculate the internal energy density $u(\mathbf{r})$.

Untested with heterosegmented functionals.

pub fn internal_energy( &self, contributions: Contributions, ) -> FeosResult<Energy>

Calculate the internal energy $U$.

Untested with heterosegmented functionals.

impl<D: Dimension + RemoveAxis + 'static, F: HelmholtzEnergyFunctional> DFTProfile<D, F>

where D::Larger: Dimension<Smaller = D>, D::Smaller: Dimension<Larger = D>, <D::Larger as Dimension>::Larger: Dimension<Smaller = D::Larger>,

pub fn drho_dmu( &self, ) -> FeosResult<<Density<Array<f64, <D::Larger as Dimension>::Larger>> as Div<MolarEnergy>>::Output>

Return the partial derivatives of the density profiles w.r.t. the chemical potentials $\left(\frac{\partial\rho_i(\mathbf{r})}{\partial\mu_k}\right)_T$

pub fn dn_dmu( &self, ) -> FeosResult<<Moles<DMatrix<f64>> as Div<MolarEnergy>>::Output>

Return the partial derivatives of the number of moles w.r.t. the chemical potentials $\left(\frac{\partial N_i}{\partial\mu_k}\right)_T$

pub fn drho_dp( &self, ) -> FeosResult<<Density<Array<f64, D::Larger>> as Div<Pressure>>::Output>

Return the partial derivatives of the density profiles w.r.t. the bulk pressure at constant temperature and bulk composition $\left(\frac{\partial\rho_i(\mathbf{r})}{\partial p}\right)_{T,\mathbf{x}}$

pub fn dn_dp( &self, ) -> FeosResult<<Moles<DVector<f64>> as Div<Pressure>>::Output>

Return the partial derivatives of the number of moles w.r.t. the bulk pressure at constant temperature and bulk composition $\left(\frac{\partial N_i}{\partial p}\right)_{T,\mathbf{x}}$

pub fn drho_dt( &self, ) -> FeosResult<<Density<Array<f64, D::Larger>> as Div<Temperature>>::Output>

Return the partial derivatives of the density profiles w.r.t. the temperature at constant bulk pressure and composition $\left(\frac{\partial\rho_i(\mathbf{r})}{\partial T}\right)_{p,\mathbf{x}}$

pub fn dn_dt( &self, ) -> FeosResult<<Moles<DVector<f64>> as Div<Temperature>>::Output>

Return the partial derivatives of the number of moles w.r.t. the temperature at constant bulk pressure and composition $\left(\frac{\partial N_i}{\partial T}\right)_{p,\mathbf{x}}$

impl<F> DFTProfile<Ix1, F>

pub fn r(&self) -> Length<Array1<f64>>

pub fn z(&self) -> Length<Array1<f64>>

impl<F> DFTProfile<Ix2, F>

pub fn edges(&self) -> [Length<Array1<f64>>; 2]

pub fn meshgrid(&self) -> [Length<Array2<f64>>; 2]

pub fn r(&self) -> Length<Array1<f64>>

pub fn z(&self) -> Length<Array1<f64>>

impl<F> DFTProfile<Ix3, F>

pub fn edges(&self) -> [Length<Array1<f64>>; 3]

pub fn meshgrid(&self) -> [Length<Array3<f64>>; 3]

pub fn x(&self) -> Length<Array1<f64>>

pub fn y(&self) -> Length<Array1<f64>>

pub fn z(&self) -> Length<Array1<f64>>

impl<D: Dimension + RemoveAxis + 'static, F: HelmholtzEnergyFunctional> DFTProfile<D, F>

where D::Larger: Dimension<Smaller = D>, D::Smaller: Dimension<Larger = D>, <D::Larger as Dimension>::Larger: Dimension<Smaller = D::Larger>,

pub fn new( grid: Grid, bulk: &State<F>, external_potential: Option<Array<f64, D::Larger>>, density: Option<&Density<Array<f64, D::Larger>>>, lanczos: Option<i32>, ) -> Self

Create a new density profile.

If no external potential is specified, it is set to 0. The density is initialized based on the bulk state and the external potential. The specification is set to ChemicalPotential and needs to be overriden after this call if something else is required.

impl<D: Dimension, F: HelmholtzEnergyFunctional> DFTProfile<D, F>

where D::Larger: Dimension<Smaller = D>,

pub fn volume(&self) -> Volume

Return the volume of the profile.

In periodic directions, the length is assumed to be 1 Å.

pub fn integrate<S: Data<Elem = f64>, U>( &self, profile: &Quantity<ArrayBase<S, D>, U>, ) -> Quantity<f64, Sum<_Volume, U>>

where _Volume: Add<U>,

Integrate a given profile over the iteration domain.

pub fn integrate_comp<S: Data<Elem = f64>, U>( &self, profile: &Quantity<ArrayBase<S, D::Larger>, U>, ) -> Quantity<DVector<f64>, Sum<_Volume, U>>

where _Volume: Add<U>,

Integrate each component individually.

pub fn integrate_segments<S: Data<Elem = f64>, U>( &self, profile: &Quantity<ArrayBase<S, D::Larger>, U>, ) -> Quantity<DVector<f64>, Sum<_Volume, U>>

where _Volume: Add<U>,

Integrate each segment individually and aggregate to components.

pub fn moles(&self) -> Moles<DVector<f64>>

Return the number of moles of each component in the system.

pub fn total_moles(&self) -> Moles

Return the total number of moles in the system.

impl<D: Dimension, F> DFTProfile<D, F>

where D::Larger: Dimension<Smaller = D>, <D::Larger as Dimension>::Larger: Dimension<Smaller = D::Larger>, F: HelmholtzEnergyFunctional,

pub fn weighted_densities(&self) -> FeosResult<Vec<Array<f64, D::Larger>>>

pub fn residual( &self, log: bool, ) -> FeosResult<(Array<f64, D::Larger>, Array1<f64>, f64)>

pub fn solve( &mut self, solver: Option<&DFTSolver>, debug: bool, ) -> FeosResult<()>

Trait Implementations

impl<D: Clone + Dimension, F: Clone> Clone for DFTProfile<D, F>

where D::Larger: Clone,

fn clone(&self) -> DFTProfile<D, F>

Returns a duplicate of the value.

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source.