sci_form::hf::scf

Struct ScfConfig

pub struct ScfConfig {
    pub max_iter: usize,
    pub energy_threshold: f64,
    pub density_threshold: f64,
    pub diis_size: usize,
}

Expand description

SCF solver configuration.

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§max_iter: usize§energy_threshold: f64§density_threshold: f64§diis_size: usize

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impl Default for ScfConfig

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fn default() -> Self

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

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impl UnwindSafe for ScfConfig

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where T: 'static + ?Sized,

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

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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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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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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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