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GaussianShell

oxiphysics_io::quantum_chemistry_io

Struct GaussianShell 

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pub struct GaussianShell {
    pub shell_type: ShellType,
    pub exponents: Vec<f64>,
    pub coefficients_s: Vec<f64>,
    pub coefficients_p: Vec<f64>,
}
Expand description

A single contracted Gaussian shell.

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§shell_type: ShellType

Shell type.

§exponents: Vec<f64>

Exponents of the primitive Gaussians.

§coefficients_s: Vec<f64>

Contraction coefficients for s (or s-part of SP).

§coefficients_p: Vec<f64>

Contraction coefficients for p-part of SP (empty if not SP).

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impl GaussianShell

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pub fn new( shell_type: ShellType, exponents: Vec<f64>, coefficients: Vec<f64>, ) -> Self

Create a pure-type shell (S, P, D, …).

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pub fn new_sp(exponents: Vec<f64>, coeff_s: Vec<f64>, coeff_p: Vec<f64>) -> Self

Create an SP-type shell (Pople 6-31G style).

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pub fn n_primitives(&self) -> usize

Number of primitive Gaussians in this shell.

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pub fn n_basis_functions(&self) -> usize

Number of contracted basis functions for this shell (angular momentum degeneracy).

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impl Clone for GaussianShell

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fn clone(&self) -> GaussianShell

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 GaussianShell

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

Formats the value using the given formatter. Read more

Auto Trait Implementations§

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<U> 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> Same for T

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type Output = T

Should always be Self
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impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

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fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more
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fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).
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fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.
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fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.
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impl<T> ToOwned for T
where T: Clone,

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type Owned = T

The resulting type after obtaining ownership.
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fn to_owned(&self) -> T

Creates owned data from borrowed data, usually by cloning. Read more
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fn clone_into(&self, target: &mut T)

Uses borrowed data to replace owned data, usually by cloning. Read more
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impl<T, U> TryFrom<U> for T
where U: Into<T>,

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type Error = Infallible

The type returned in the event of a conversion error.
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fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
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impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

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type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.
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fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.