pub struct EhtGradient {
pub gradients: Vec<[f64; 3]>,
pub rms_gradient: f64,
pub max_gradient: f64,
pub energy: f64,
}Expand description
Result of EHT gradient calculation.
Fields§
§gradients: Vec<[f64; 3]>Gradient vectors per atom: [∂E/∂x, ∂E/∂y, ∂E/∂z] in eV/Å.
rms_gradient: f64RMS gradient magnitude (eV/Å).
max_gradient: f64Maximum gradient component (eV/Å).
energy: f64Total energy (eV).
Trait Implementations§
Source§impl Clone for EhtGradient
impl Clone for EhtGradient
Source§fn clone(&self) -> EhtGradient
fn clone(&self) -> EhtGradient
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 EhtGradient
impl Debug for EhtGradient
Source§impl<'de> Deserialize<'de> for EhtGradient
impl<'de> Deserialize<'de> for EhtGradient
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 EhtGradient
impl RefUnwindSafe for EhtGradient
impl Send for EhtGradient
impl Sync for EhtGradient
impl Unpin for EhtGradient
impl UnsafeUnpin for EhtGradient
impl UnwindSafe for EhtGradient
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.