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EhtResult

sci_form::eht::solver

Struct EhtResult 

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pub struct EhtResult {
    pub energies: Vec<f64>,
    pub coefficients: Vec<Vec<f64>>,
    pub n_electrons: usize,
    pub homo_index: usize,
    pub lumo_index: usize,
    pub homo_energy: f64,
    pub lumo_energy: f64,
    pub gap: f64,
    pub support: EhtSupport,
}
Expand description

Result of an EHT calculation.

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§energies: Vec<f64>

Orbital energies (eigenvalues) in eV, sorted ascending.

§coefficients: Vec<Vec<f64>>

MO coefficient matrix C (rows = AO index, cols = MO index). Each column is one molecular orbital.

§n_electrons: usize

Total number of valence electrons.

§homo_index: usize

Index of the HOMO (0-based).

§lumo_index: usize

Index of the LUMO (0-based).

§homo_energy: f64

HOMO energy in eV.

§lumo_energy: f64

LUMO energy in eV.

§gap: f64

HOMO-LUMO gap in eV.

§support: EhtSupport

Capability and confidence metadata for this element set.

Trait Implementations§

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impl Clone for EhtResult

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fn clone(&self) -> EhtResult

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 Debug for EhtResult

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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 EhtResult

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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 EhtResult

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

🔬This is a nightly-only experimental API. (clone_to_uninit)
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The inclusion map: converts self to the equivalent element of its superset.
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