Struct ScfConfig

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pub struct ScfConfig {
    pub max_iterations: usize,
    pub energy_threshold: f64,
    pub density_threshold: f64,
    pub diis_size: usize,
    pub level_shift: f64,
    pub damping: f64,
    pub use_parallel_eri: bool,
    pub parallel_threshold: usize,
}

Expand description

Configuration for the SCF calculation.

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§max_iterations: usize

Maximum number of SCF iterations.

§energy_threshold: f64

Energy convergence threshold (Hartree).

§density_threshold: f64

Density matrix RMS convergence threshold.

§diis_size: usize

DIIS subspace size (0 = no DIIS).

§level_shift: f64

Level shift for virtual orbitals (Hartree).

§damping: f64

Damping factor for density mixing (0 = no damping, 0.5 = 50% old).

§use_parallel_eri: bool

Use rayon-parallelized two-electron integral computation.

§parallel_threshold: usize

Basis set size threshold for parallel ERI.

Implementations§

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impl ScfConfig

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pub fn parallel() -> Self

Return a config with rayon-parallel ERI enabled.

Trait Implementations§

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impl Clone for ScfConfig

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fn clone(&self) -> ScfConfig

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 ScfConfig

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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 Default for ScfConfig

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fn default() -> Self

Returns the “default value” for a type. Read more

Auto Trait Implementations§

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impl UnwindSafe for ScfConfig

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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