Struct BasisFunction

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pub struct BasisFunction {
    pub atom_index: usize,
    pub center: [f64; 3],
    pub angular: [u32; 3],
    pub l_total: u32,
    pub primitives: Vec<GaussianPrimitive>,
}

Expand description

A basis function: one component of a contracted shell.

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§atom_index: usize

Index of the atom this function is centered on.

§center: [f64; 3]

Center in Bohr.

§angular: [u32; 3]

Angular momentum: (l_x, l_y, l_z) such that l_x + l_y + l_z = l.

§l_total: u32

Total angular momentum l = l_x + l_y + l_z.

§primitives: Vec<GaussianPrimitive>

Contracted Gaussian primitives.

Implementations§

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impl BasisFunction

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pub fn normalization(alpha: f64, lx: u32, ly: u32, lz: u32) -> f64

Normalization constant for a Cartesian Gaussian.

N = (2α/π)^{3/4} · (4α)^{l/2} · sqrt(1 / ((2lx-1)!! (2ly-1)!! (2lz-1)!!))

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pub fn evaluate(&self, x: f64, y: f64, z: f64) -> f64

Evaluate this basis function at a point (x, y, z) in Bohr.

Trait Implementations§

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impl Clone for BasisFunction

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fn clone(&self) -> BasisFunction

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 BasisFunction

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

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impl UnwindSafe for BasisFunction

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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