Struct qsym2::interfaces::input::ao_basis::InputBasisAtom

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pub struct InputBasisAtom {
    pub atom: (usize, String),
    pub basis_shells: Vec<InputBasisShell>,
}
Expand description

Serialisable/deserialisable structure containing the ordered sequence of the shells for an atom. However, unlike BasisAtom, this structure does not contain a reference to the atom it is describing, but instead it only contains an index and an owned string giving the element name of the atom. This is only for serialisation/deserialisation purposes.

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§atom: (usize, String)

The index and name of an atom in the basis set.

§basis_shells: Vec<InputBasisShell>

The ordered shells associated with this atom.

Implementations§

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impl InputBasisAtom

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pub fn builder() -> InputBasisAtomBuilder

Returns a builder to construct InputBasisAtom.

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pub fn n_funcs(&self) -> usize

Returns the number of basis functions localised on this atom.

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pub fn to_basis_atom<'a>( &self, mol: &'a Molecule, ) -> Result<BasisAtom<'a>, Error>

Converts to a BasisAtom structure given a molecule.

§Arguments
§Returns

The corresponding BasisAtom structure.

§Errors

Errors if the atom index and name in this InputBasisAtom do not match the corresponding atom in mol.

Trait Implementations§

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impl Clone for InputBasisAtom

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fn clone(&self) -> InputBasisAtom

Returns a copy 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 InputBasisAtom

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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<'de> Deserialize<'de> for InputBasisAtom

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fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more
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impl Serialize for InputBasisAtom

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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

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