ShellTupleCollectionBuilder

qsym2::integrals::shell_tuple

Struct ShellTupleCollectionBuilder 

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pub struct ShellTupleCollectionBuilder<'a, const RANK: usize, T: Clone> { /* private fields */ }
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Builder for ShellTupleCollection.

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impl<'a, const RANK: usize, T: Clone + Clone> ShellTupleCollectionBuilder<'a, RANK, T>

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pub fn typ(&mut self, value: PhantomData<T>) -> &mut Self

The data type of the overlap values from shell tuples in this collection.

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pub fn basis_sets(&mut self, value: [&'a BasisSet<f64, f64>; RANK]) -> &mut Self

A fixed-size array containing basis sets, where each basis set at a certain shell position contains all shells to be considered for that position.

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pub fn lmax(&mut self, value: u32) -> &mut Self

The maximum angular momentum across all shells in this collection.

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pub fn ccs(&mut self, value: [bool; RANK]) -> &mut Self

The complex-conjugation pattern across all shell positions in this collection.

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pub fn n_shells(&mut self, value: [usize; RANK]) -> &mut Self

The numbers of shells across all shell positions in this collection.

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pub fn angular_all_shell_shape(&mut self, value: [usize; RANK]) -> &mut Self

The total numbers of angular functions across all shell positions in this collection. Each value in the fixed-size array gives the total number of angular functions from all shells at that position. In other words, this is the number of basis functions in the basis set at that position.

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pub fn build( &self, ) -> Result<ShellTupleCollection<'a, RANK, T>, ShellTupleCollectionBuilderError>

Builds a new ShellTupleCollection.

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If a required field has not been initialized.

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impl<'a, const RANK: usize, T: Clone + Clone> Clone for ShellTupleCollectionBuilder<'a, RANK, T>

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fn clone(&self) -> ShellTupleCollectionBuilder<'a, RANK, T>

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<'a, const RANK: usize, T: Clone + Clone> Default for ShellTupleCollectionBuilder<'a, RANK, T>

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fn default() -> Self

Returns the “default value” for a type. Read more

Auto Trait Implementations§

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impl<'a, const RANK: usize, T> Freeze for ShellTupleCollectionBuilder<'a, RANK, T>

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impl<'a, const RANK: usize, T> RefUnwindSafe for ShellTupleCollectionBuilder<'a, RANK, T>
where T: RefUnwindSafe,

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impl<'a, const RANK: usize, T> Send for ShellTupleCollectionBuilder<'a, RANK, T>
where T: Send,

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impl<'a, const RANK: usize, T> Sync for ShellTupleCollectionBuilder<'a, RANK, T>
where T: Sync,

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impl<'a, const RANK: usize, T> Unpin for ShellTupleCollectionBuilder<'a, RANK, T>
where T: Unpin,

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impl<'a, const RANK: usize, T> UnwindSafe for ShellTupleCollectionBuilder<'a, RANK, T>
where T: UnwindSafe,

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
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