pub struct FrontierDescriptors {
pub num_atoms: usize,
pub homo_atom_contributions: Vec<f64>,
pub lumo_atom_contributions: Vec<f64>,
pub dual_descriptor: Vec<f64>,
pub homo_energy: f64,
pub lumo_energy: f64,
pub gap: f64,
}Expand description
Atom-resolved frontier-orbital descriptor summary.
Fields§
§num_atoms: usizeNumber of atoms in the system.
homo_atom_contributions: Vec<f64>HOMO atom contributions, normalized to sum to ~1.
lumo_atom_contributions: Vec<f64>LUMO atom contributions, normalized to sum to ~1.
dual_descriptor: Vec<f64>Simple dual-descriptor proxy: LUMO contribution minus HOMO contribution.
homo_energy: f64HOMO energy in eV.
lumo_energy: f64LUMO energy in eV.
gap: f64HOMO-LUMO gap in eV.
Trait Implementations§
Source§impl Clone for FrontierDescriptors
impl Clone for FrontierDescriptors
Source§fn clone(&self) -> FrontierDescriptors
fn clone(&self) -> FrontierDescriptors
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 FrontierDescriptors
impl Debug for FrontierDescriptors
Source§impl<'de> Deserialize<'de> for FrontierDescriptors
impl<'de> Deserialize<'de> for FrontierDescriptors
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 FrontierDescriptors
impl RefUnwindSafe for FrontierDescriptors
impl Send for FrontierDescriptors
impl Sync for FrontierDescriptors
impl Unpin for FrontierDescriptors
impl UnsafeUnpin for FrontierDescriptors
impl UnwindSafe for FrontierDescriptors
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>
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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
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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.