qualia_core_db::specialized_libs::chemistry_modeling::scf

Struct RhfResult

pub struct RhfResult<const N: usize> {
    pub electronic_energy: f64,
    pub orbital_energies: [f64; N],
    pub density: ZeroHeapMatrix<f64, N, N>,
    pub coefficients: ZeroHeapMatrix<f64, N, N>,
    pub num_occ: usize,
    pub iterations: usize,
}

Expand description

Converged RHF result: the electronic energy plus everything a caller needs to compute post-SCF observables (orbital energies for HOMO/LUMO, the density and overlap-consistent MO coefficients for Mulliken populations and the dipole).

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§electronic_energy: f64

Electronic energy E_elec = ½ Σ_μν P_μν (H_μν + F_μν), in Hartree.

§orbital_energies: [f64; N]

Orbital (eigen)energies ε, ascending. orbital_energies[0..num_occ] are occupied, the rest virtual.

§density: ZeroHeapMatrix<f64, N, N>

Converged density matrix P_μν = 2 Σ_a^occ C_μa C_νa.

§coefficients: ZeroHeapMatrix<f64, N, N>

MO coefficients C in the original (non-orthogonal) AO basis.

§num_occ: usize

Number of doubly-occupied orbitals.

§iterations: usize

SCF iterations taken to converge.

Trait Implementations§

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impl<const N: usize> Clone for RhfResult<N>

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fn clone(&self) -> RhfResult<N>

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<const N: usize> Debug for RhfResult<N>

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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<const N: usize> Copy for RhfResult<N>

Auto Trait Implementations§

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impl<const N: usize> UnwindSafe for RhfResult<N>

Blanket Implementations§

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impl<S, A> Aggregate<Result<S, Error>> for A
where A: Aggregate<S>,

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fn from_shares<T>(iter: T) -> Result<A, Error>
where T: IntoIterator<Item = Result<S, Error>>,

Aggregate shares in an MPC protocol.

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impl<T> Any for T
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impl<T> Borrow<T> for T
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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
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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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fn downcast(&self) -> &T

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impl<T> From<T> for T

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fn from(t: T) -> T

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Calls U::from(self).

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

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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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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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