sci_form::hf::api

Struct Hf3cResult

pub struct Hf3cResult {Show 16 fields
    pub energy: f64,
    pub hf_energy: f64,
    pub nuclear_repulsion: f64,
    pub d3_energy: f64,
    pub gcp_energy: f64,
    pub srb_energy: f64,
    pub orbital_energies: Vec<f64>,
    pub scf_iterations: usize,
    pub converged: bool,
    pub cis: Option<CisResult>,
    pub n_basis: usize,
    pub n_electrons: usize,
    pub homo_energy: f64,
    pub lumo_energy: Option<f64>,
    pub gap: f64,
    pub mulliken_charges: Vec<f64>,
}

Expand description

Result of an HF-3c calculation.

Energy breakdown: energy = hf_energy + d3_energy + gcp_energy + srb_energy where hf_energy = electronic + nuclear_repulsion.

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§energy: f64

Total HF-3c energy (Hartree).

§hf_energy: f64

Pure HF electronic energy.

§nuclear_repulsion: f64

Nuclear repulsion energy.

§d3_energy: f64

D3 dispersion correction energy.

§gcp_energy: f64

gCP BSSE correction energy.

§srb_energy: f64

SRB short-range correction energy.

§orbital_energies: Vec<f64>

Orbital energies (sorted, eV).

§scf_iterations: usize

Number of SCF iterations.

§converged: bool

Whether SCF converged.

§cis: Option<CisResult>

CIS excitation results (if requested).

§n_basis: usize

Number of basis functions.

§n_electrons: usize

Number of electrons.

§homo_energy: f64

HOMO energy (eV).

§lumo_energy: Option<f64>

LUMO energy (eV), if available.

§gap: f64

HOMO–LUMO gap (eV).

§mulliken_charges: Vec<f64>

Mulliken charges per atom.

Trait Implementations§

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impl Clone for Hf3cResult

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fn clone(&self) -> Hf3cResult

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 Hf3cResult

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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 Hf3cResult

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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 Hf3cResult

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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

Auto Trait Implementations§

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impl UnwindSafe for Hf3cResult

Blanket Implementations§

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more

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impl<T> CloneToUninit for T
where T: Clone,

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

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

Performs copy-assignment from self to dest. Read more

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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> IntoEither for T

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fn into_either(self, into_left: bool) -> Either<Self, Self>

Converts self into a Left variant of Either<Self, Self> if into_left is true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
where F: FnOnce(&Self) -> bool,

Converts self into a Left variant of Either<Self, Self> if into_left(&self) returns true. Converts self into a Right variant of Either<Self, Self> otherwise. Read more

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