Struct ElectronicStructureConfig

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pub struct ElectronicStructureConfig {
    pub method: ElectronicStructureMethod,
    pub convergence_threshold: f64,
    pub max_scf_iterations: usize,
    pub active_space: Option<ActiveSpace>,
    pub enable_second_quantization_optimization: bool,
    pub fermion_mapping: FermionMapping,
    pub enable_orbital_optimization: bool,
    pub vqe_config: VQEConfig,
}

Expand description

Electronic structure configuration

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§method: ElectronicStructureMethod

Method for electronic structure calculation

§convergence_threshold: f64

Convergence criteria for SCF

§max_scf_iterations: usize

Maximum SCF iterations

§active_space: Option<ActiveSpace>

Active space specification

§enable_second_quantization_optimization: bool

Enable second quantization optimization

§fermion_mapping: FermionMapping

Fermion-to-spin mapping method

§enable_orbital_optimization: bool

Enable orbital optimization

§vqe_config: VQEConfig

VQE optimizer settings

Trait Implementations§

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impl Clone for ElectronicStructureConfig

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fn clone(&self) -> ElectronicStructureConfig

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 ElectronicStructureConfig

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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 ElectronicStructureConfig

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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 ElectronicStructureConfig

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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