lindhard::electron::inelastic::mermin_fit

Struct MerminFit

pub struct MerminFit {Show 15 fields
    pub oscillators: Vec<DrudeLorentzOscillator>,
    pub energy_ev: Vec<f64>,
    pub data: Vec<f64>,
    pub model: Vec<f64>,
    pub residuals: Vec<f64>,
    pub weighting: FitWeighting,
    pub weighted_rms: f64,
    pub rms_residual: f64,
    pub max_abs_residual: f64,
    pub iterations: usize,
    pub converged: bool,
    pub f_sum_ev2: f64,
    pub p_eff: f64,
    pub data_f_sum_ev2: f64,
    pub data_p_eff: f64,
}

Expand description

The result of a fit: parameters, residuals and the sum rules. See the module docs.

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§oscillators: Vec<DrudeLorentzOscillator>

The fitted oscillators (strength_ev2 is the amplitude A_j, eV², >= 0; energy_ev is ħω_j; width_ev is ħγ_j), sorted by energy.

§energy_ev: Vec<f64>

The tabulated energies, eV.

§data: Vec<f64>

The tabulated ELF values.

§model: Vec<f64>

The fitted ELF at the tabulated energies.

§residuals: Vec<f64>

model - data at the tabulated energies.

§weighting: FitWeighting

The weighting that was minimised.

§weighted_rms: f64

Root-mean-square of the weighted residuals (the minimised quantity).

§rms_residual: f64

Root-mean-square of model - data.

§max_abs_residual: f64

Largest |model - data|.

§iterations: usize

Levenberg-Marquardt iterations used.

§converged: bool

Whether a convergence criterion was met before max_iterations.

§f_sum_ev2: f64

(π/2) Σ A_j, eV²: the f-sum ∫ E ELF dE of the fit over (0, ∞).

§p_eff: f64

Σ A_j/(ħω_j)²: P_eff of the fit over (0, ∞) (no n(0)⁻² term).

§data_f_sum_ev2: f64

∫ E ELF dE of the data over its tabulated range, eV².

§data_p_eff: f64

P_eff of the data over its tabulated range.

Implementations§

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impl MerminFit

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pub fn model_elf(&self, energy_ev: f64) -> f64

The fitted ELF at energy_ev (the Drude-Lorentz sum of the oscillators; zero for energy_ev <= 0).

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pub fn plasma_energy_ev(&self) -> f64

The plasma energy of the fit, sqrt(Σ A_j), eV.

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pub fn summary(&self) -> String

One line to record in metadata: the number of oscillators and their parameters.

Trait Implementations§

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impl Clone for MerminFit

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fn clone(&self) -> MerminFit

Returns a duplicate of the value. Read more

1.0.0 (const: unstable) · Source§

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

Performs copy-assignment from source. Read more

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impl Debug for MerminFit

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

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impl Display for MerminFit

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

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impl PartialEq for MerminFit

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fn eq(&self, other: &MerminFit) -> bool

Equality operator ==. Read more

1.0.0 (const: unstable) · Source§

fn ne(&self, other: &Rhs) -> bool

Inequality operator !=. Read more

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impl StructuralPartialEq for MerminFit

Auto Trait Implementations§

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impl UnwindSafe for MerminFit

Blanket Implementations§

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

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impl<ST, DT> CastableFrom<ST, Initialized, Initialized> for DT
where ST: ?Sized, DT: ?Sized,

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impl<ST, DT> CastableFrom<ST, Uninit, Uninit> for DT
where ST: ?Sized, DT: ?Sized,

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impl<T> CloneToUninit for T
where T: Clone,

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)

Performs copy-assignment from self to dest. Read more

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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self> ⓘ

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self> ⓘ
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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