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SerializableOptimizationState

omecp::checkpoint

Struct SerializableOptimizationState

pub struct SerializableOptimizationState {
    lambdas: Vec<f64>,
    lambda_de: Option<f64>,
    constraint_violations: Vec<f64>,
    geom_history: Vec<Vec<f64>>,
    grad_history: Vec<Vec<f64>>,
    hess_history: Vec<Vec<Vec<f64>>>,
    max_history: usize,
}

Expand description

Serializable wrapper for OptimizationState.

Converts collections of nalgebra types (DVector, DMatrix) to plain Vec types for JSON serialization. Preserves the optimization history needed for DIIS convergence acceleration.

Fields§

§lambdas: Vec<f64>

Lagrange multipliers for constraints

§lambda_de: Option<f64>

Lagrange multiplier for energy difference constraint (FixDE mode)

§constraint_violations: Vec<f64>

Current constraint violations for extended gradient

§geom_history: Vec<Vec<f64>>

History of geometries (for DIIS)

§grad_history: Vec<Vec<f64>>

History of gradients (for DIIS)

§hess_history: Vec<Vec<Vec<f64>>>

History of Hessian matrices (for BFGS updates)

§max_history: usize

Maximum history size to maintain

Trait Implementations§

impl<'de> Deserialize<'de> for SerializableOptimizationState

fn deserialize<D>(deserializer: D) -> Result<Self, D::Error>
where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer. Read more

impl From<&OptimizationState> for SerializableOptimizationState

fn from(opt_state: &OptimizationState) -> Self

Converts to this type from the input type.

impl From<SerializableOptimizationState> for OptimizationState

fn from(ser_opt_state: SerializableOptimizationState) -> Self

Converts to this type from the input type.

impl Serialize for SerializableOptimizationState

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§

impl Freeze for SerializableOptimizationState

impl RefUnwindSafe for SerializableOptimizationState

impl Send for SerializableOptimizationState

impl Sync for SerializableOptimizationState

impl Unpin for SerializableOptimizationState

impl UnsafeUnpin for SerializableOptimizationState

impl UnwindSafe for SerializableOptimizationState

Blanket Implementations§

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

fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more

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

fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more

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

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

Mutably borrows from an owned value. Read more

impl<T> From<T> for T

fn from(t: T) -> T

Returns the argument unchanged.

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

fn into(self) -> U

Calls U::from(self).

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

impl<T> Same for T

type Output = T

Should always be Self

impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more

fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).

fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.

fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.

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

type Error = Infallible

The type returned in the event of a conversion error.

fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.

impl<T, U> TryInto<U> for T
where U: TryFrom<T>,

type Error = <U as TryFrom<T>>::Error

The type returned in the event of a conversion error.

fn try_into(self) -> Result<U, <U as TryFrom<T>>::Error>

Performs the conversion.

impl<T> DeserializeOwned for T
where T: for<'de> Deserialize<'de>,