pub struct ActiveSpaceAnalysis {
pub homo_lumo_gap: f64,
pub orbital_contributions: Vec<f64>,
pub suggested_active_orbitals: Vec<usize>,
pub correlation_strength: f64,
}Expand description
Active space analysis results
Fields§
§homo_lumo_gap: f64HOMO-LUMO energy gap
orbital_contributions: Vec<f64>Orbital contribution analysis
suggested_active_orbitals: Vec<usize>Suggested active orbital indices
correlation_strength: f64Estimated correlation strength
Trait Implementations§
Source§impl Clone for ActiveSpaceAnalysis
impl Clone for ActiveSpaceAnalysis
Source§fn clone(&self) -> ActiveSpaceAnalysis
fn clone(&self) -> ActiveSpaceAnalysis
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 ActiveSpaceAnalysis
impl Debug for ActiveSpaceAnalysis
Source§impl<'de> Deserialize<'de> for ActiveSpaceAnalysis
impl<'de> Deserialize<'de> for ActiveSpaceAnalysis
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 ActiveSpaceAnalysis
impl RefUnwindSafe for ActiveSpaceAnalysis
impl Send for ActiveSpaceAnalysis
impl Sync for ActiveSpaceAnalysis
impl Unpin for ActiveSpaceAnalysis
impl UnwindSafe for ActiveSpaceAnalysis
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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
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if into_left is true.
Converts self into a Right variant of Either<Self, Self>
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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<T> Serialize for T
impl<T> Serialize for T
fn erased_serialize(&self, serializer: &mut dyn Serializer) -> Result<(), Error>
fn do_erased_serialize( &self, serializer: &mut dyn Serializer, ) -> Result<(), ErrorImpl>
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.