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QuantumProperties

qualia_core_db::specialized_libs::chemistry_modeling

Struct QuantumProperties 

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pub struct QuantumProperties {
    pub total_energy: f64,
    pub homo_energy: f64,
    pub lumo_energy: f64,
    pub gap: f64,
    pub dipole_moment: f64,
    pub polarizability: f64,
    pub mulliken_charges: Vec<f64>,
}
Expand description

Quantum chemistry properties

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§total_energy: f64§homo_energy: f64§lumo_energy: f64§gap: f64§dipole_moment: f64§polarizability: f64§mulliken_charges: Vec<f64>

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impl Clone for QuantumProperties

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fn clone(&self) -> QuantumProperties

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 QuantumProperties

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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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