Struct ScfInput

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pub struct ScfInput {
    pub orbital_energies: Vec<f64>,
    pub mo_coefficients: DMatrix<f64>,
    pub density_matrix: DMatrix<f64>,
    pub overlap_matrix: DMatrix<f64>,
    pub n_basis: usize,
    pub n_electrons: usize,
}

Expand description

Converged SCF data needed by spectroscopy methods.

A lightweight input struct that can be constructed from any SCF solver (HF-3c, PM3, EHT, xTB) without coupling to a specific implementation.

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§orbital_energies: Vec<f64>

Orbital energies sorted ascending (Hartree).

§mo_coefficients: DMatrix<f64>

MO coefficient matrix C (n_basis × n_basis).

§density_matrix: DMatrix<f64>

Density matrix P (n_basis × n_basis).

§overlap_matrix: DMatrix<f64>

Overlap matrix S (n_basis × n_basis).

§n_basis: usize

Number of basis functions.

§n_electrons: usize

Number of electrons.

Trait Implementations§

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impl Clone for ScfInput

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fn clone(&self) -> ScfInput

Returns a duplicate of the value. Read more

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

Performs copy-assignment from source. Read more

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impl Debug for ScfInput

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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<'a> From<&'a ScfResult> for ScfInput

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fn from(scf: &'a ScfResult) -> Self

Converts to this type from the input type.

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impl From<ScfResult> for ScfInput

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fn from(scf: ScfResult) -> Self

Converts to this type from the input type.

Auto Trait Implementations§

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impl UnwindSafe for ScfInput

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<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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