pub struct FrameworkOptResult {
pub positions: Vec<[f64; 3]>,
pub energy: f64,
pub forces: Vec<[f64; 3]>,
pub max_force: f64,
pub n_iterations: usize,
pub converged: bool,
pub energy_history: Vec<f64>,
}Expand description
Result of framework geometry optimization.
Fields§
§positions: Vec<[f64; 3]>Optimized positions (Cartesian, Å).
energy: f64Final energy (eV).
forces: Vec<[f64; 3]>Final forces (eV/Å).
max_force: f64Maximum force magnitude at convergence (eV/Å).
n_iterations: usizeNumber of iterations performed.
converged: boolWhether optimization converged.
energy_history: Vec<f64>Energy trajectory.
Trait Implementations§
Source§impl Clone for FrameworkOptResult
impl Clone for FrameworkOptResult
Source§fn clone(&self) -> FrameworkOptResult
fn clone(&self) -> FrameworkOptResult
Returns a duplicate of the value. Read more
1.0.0 · Source§fn clone_from(&mut self, source: &Self)
fn clone_from(&mut self, source: &Self)
Performs copy-assignment from
source. Read moreSource§impl Debug for FrameworkOptResult
impl Debug for FrameworkOptResult
Source§impl<'de> Deserialize<'de> for FrameworkOptResult
impl<'de> Deserialize<'de> for FrameworkOptResult
Source§fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
Deserialize this value from the given Serde deserializer. Read more
Auto Trait Implementations§
impl Freeze for FrameworkOptResult
impl RefUnwindSafe for FrameworkOptResult
impl Send for FrameworkOptResult
impl Sync for FrameworkOptResult
impl Unpin for FrameworkOptResult
impl UnsafeUnpin for FrameworkOptResult
impl UnwindSafe for FrameworkOptResult
Blanket Implementations§
Source§impl<T> BorrowMut<T> for Twhere
T: ?Sized,
impl<T> BorrowMut<T> for Twhere
T: ?Sized,
Source§fn borrow_mut(&mut self) -> &mut T
fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
Source§impl<T> CloneToUninit for Twhere
T: Clone,
impl<T> CloneToUninit for Twhere
T: Clone,
Source§impl<T> IntoEither for T
impl<T> IntoEither for T
Source§fn into_either(self, into_left: bool) -> Either<Self, Self>
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 moreSource§fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
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 moreSource§impl<T> Pointable for T
impl<T> Pointable for T
Source§impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
impl<SS, SP> SupersetOf<SS> for SPwhere
SS: SubsetOf<SP>,
Source§fn to_subset(&self) -> Option<SS>
fn to_subset(&self) -> Option<SS>
The inverse inclusion map: attempts to construct
self from the equivalent element of its
superset. Read moreSource§fn is_in_subset(&self) -> bool
fn is_in_subset(&self) -> bool
Checks if
self is actually part of its subset T (and can be converted to it).Source§fn to_subset_unchecked(&self) -> SS
fn to_subset_unchecked(&self) -> SS
Use with care! Same as
self.to_subset but without any property checks. Always succeeds.Source§fn from_subset(element: &SS) -> SP
fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.