Struct XtbResult

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pub struct XtbResult {
    pub orbital_energies: Vec<f64>,
    pub electronic_energy: f64,
    pub repulsive_energy: f64,
    pub total_energy: f64,
    pub n_basis: usize,
    pub n_electrons: usize,
    pub homo_energy: f64,
    pub lumo_energy: f64,
    pub gap: f64,
    pub mulliken_charges: Vec<f64>,
    pub scc_iterations: usize,
    pub converged: bool,
}

Expand description

Result of an xTB tight-binding calculation.

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§orbital_energies: Vec<f64>

Orbital energies (eV), sorted ascending.

§electronic_energy: f64

Electronic energy (eV).

§repulsive_energy: f64

Repulsive energy (eV).

§total_energy: f64

Total energy (eV) = electronic + repulsive.

§n_basis: usize

Number of basis functions.

§n_electrons: usize

Number of electrons.

§homo_energy: f64

HOMO energy (eV).

§lumo_energy: f64

LUMO energy (eV).

§gap: f64

HOMO-LUMO gap (eV).

§mulliken_charges: Vec<f64>

Mulliken charges from TB density.

§scc_iterations: usize

Number of SCC iterations.

§converged: bool

Whether SCC converged.

Trait Implementations§

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impl Clone for XtbResult

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fn clone(&self) -> XtbResult

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 XtbResult

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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<'de> Deserialize<'de> for XtbResult

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fn deserialize<D>(deserializer: D) -> Result<Self, D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more

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impl Serialize for XtbResult

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fn serialize<S>(&self, serializer: S) -> Result<S::Ok, S::Error>
where S: Serializer,

Serialize this value into the given Serde serializer. Read more

Auto Trait Implementations§

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impl UnwindSafe for XtbResult

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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