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Pm3Result

sci_form::pm3::solver

Struct Pm3Result 

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pub struct Pm3Result {
Show 13 fields
    pub orbital_energies: Vec<f64>,
    pub electronic_energy: f64,
    pub nuclear_repulsion: f64,
    pub total_energy: f64,
    pub heat_of_formation: f64,
    pub n_basis: usize,
    pub n_electrons: usize,
    pub homo_energy: f64,
    pub lumo_energy: f64,
    pub gap: f64,
    pub mulliken_charges: Vec<f64>,
    pub scf_iterations: usize,
    pub converged: bool,

}
Expand description

PM3 calculation result.

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§orbital_energies: Vec<f64>

Orbital energies (eV), sorted ascending.

§electronic_energy: f64

Electronic energy (eV).

§nuclear_repulsion: f64

Nuclear repulsion energy (eV).

§total_energy: f64

Total energy (eV) = electronic + nuclear.

§heat_of_formation: f64

Heat of formation estimate (kcal/mol).

§n_basis: usize

Number of basis functions.

§n_electrons: usize

Number of electrons.

§homo_energy: f64

HOMO energy (eV).

§lumo_energy: f64

LUMO energy (eV).

§gap: f64

HOMO-LUMO gap (eV).

§mulliken_charges: Vec<f64>

Mulliken charges from PM3 density.

§scf_iterations: usize

Number of SCF iterations to convergence.

§converged: bool

Whether SCF converged.

Trait Implementations§

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impl Clone for Pm3Result

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fn clone(&self) -> Pm3Result

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 Pm3Result

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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 Pm3Result

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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 Pm3Result

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