Struct qsym2::interfaces::input::ao_basis::InputBasisAngularOrder

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pub struct InputBasisAngularOrder(pub Vec<InputBasisAtom>);
Expand description

Serialisable/deserialisable structure containing the angular momentum information of an atomic-orbital basis set that is required for symmetry transformation to be performed.However, unlike BasisAngularOrder, this structure does not contain references to the atoms it is describing. This is only for serialisation/deserialisation purposes.

The associated anonymous field is an ordered sequence of InputBasisAtom in the order the atoms are defined in the molecule.

Tuple Fields§

§0: Vec<InputBasisAtom>

Implementations§

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impl InputBasisAngularOrder

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pub fn n_funcs(&self) -> usize

Returns the number of basis functions in this basis set.

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

Converts to a BasisAngularOrder structure given a molecule.

§Arguments
§Returns

The corresponding BasisAngularOrder structure.

§Errors

Errors if the atom indices and names in this InputBasisAngularOrder do not match those in mol.

Trait Implementations§

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impl Clone for InputBasisAngularOrder

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fn clone(&self) -> InputBasisAngularOrder

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 InputBasisAngularOrder

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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 Default for InputBasisAngularOrder

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fn default() -> Self

Returns the “default value” for a type. Read more
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impl<'de> Deserialize<'de> for InputBasisAngularOrder

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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 InputBasisAngularOrder

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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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