Struct XtbParams

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pub struct XtbParams {Show 13 fields
    pub z: u8,
    pub symbol: &'static str,
    pub n_valence: u8,
    pub h_s: f64,
    pub h_p: f64,
    pub h_d: f64,
    pub zeta_s: f64,
    pub zeta_p: f64,
    pub zeta_d: f64,
    pub eta: f64,
    pub en: f64,
    pub r_cov: f64,
    pub cn_ref: f64,
}

Expand description

Per-element tight-binding parameters.

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§z: u8

Atomic number.

§symbol: &'static str

Element symbol.

§n_valence: u8

Number of valence electrons.

§h_s: f64

s-orbital level energy (eV).

§h_p: f64

p-orbital level energy (eV), 0.0 if not applicable.

§h_d: f64

d-orbital level energy (eV), 0.0 if not applicable.

§zeta_s: f64

Slater exponent for s shell.

§zeta_p: f64

Slater exponent for p shell (0.0 if not applicable).

§zeta_d: f64

Slater exponent for d shell (0.0 if not applicable).

§eta: f64

Chemical hardness (eV) — used in charge self-consistency.

§en: f64

Electronegativity (eV) — diagonal Hamiltonian shift.

§r_cov: f64

Covalent radius (Å) — for repulsive potential.

§cn_ref: f64

Coordination number reference — for CN-dependent corrections.

Trait Implementations§

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impl Clone for XtbParams

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fn clone(&self) -> XtbParams

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 XtbParams

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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 Deserialize<'static> for XtbParams

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

Deserialize this value from the given Serde deserializer. Read more

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impl Serialize for XtbParams

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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 XtbParams

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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