scirs2_integrate::specialized::quantum::basis_sets

Struct AdvancedBasisSets

pub struct AdvancedBasisSets {
    pub n_basis: usize,
    pub basis_type: BasisSetType,
    pub parameters: Vec<BasisParameter>,
    pub overlap_matrix: Array2<f64>,
}

Expand description

Advanced basis sets for quantum calculations

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§n_basis: usize

Number of basis functions

§basis_type: BasisSetType

Basis set type

§parameters: Vec<BasisParameter>

Basis function parameters

§overlap_matrix: Array2<f64>

Overlap matrix

Implementations§

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impl AdvancedBasisSets

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pub fn new(n_basis: usize, basistype: BasisSetType) -> Self

Create new advanced basis set

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pub fn generate_basis_functions( &self, coordinates: &Array2<f64>, ) -> Result<Array2<Complex64>>

Generate basis functions

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pub fn calculate_overlap_matrix( &mut self, coordinates: &Array2<f64>, ) -> Result<()>

Calculate overlap matrix

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pub fn orthogonalize_basis(&mut self) -> Result<()>

Orthogonalize basis functions using Gram-Schmidt

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pub fn transform_basis( &self, transformation_matrix: &Array2<f64>, ) -> Result<AdvancedBasisSets>

Transform basis functions

Trait Implementations§

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impl Clone for AdvancedBasisSets

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fn clone(&self) -> AdvancedBasisSets

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 AdvancedBasisSets

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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 AdvancedBasisSets

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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