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QuantumCalculation

qualia_core_db::modalities::logic::specialized_libs_shacl

Struct QuantumCalculation 

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pub struct QuantumCalculation {
    pub max_basis_functions: u32,
    pub allowed_methods: Vec<String>,
    pub max_scf_iterations: u32,
    pub convergence_threshold: f64,
}
Expand description

q42:QuantumCalculation — validates quantum chemistry calculation parameters

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§max_basis_functions: u32§allowed_methods: Vec<String>§max_scf_iterations: u32§convergence_threshold: f64

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Trait Implementations§

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impl Clone for QuantumCalculation

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fn clone(&self) -> QuantumCalculation

Returns a duplicate of the value. Read more
1.0.0 (const: unstable) · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for QuantumCalculation

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

Formats the value using the given formatter. Read more

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