pub struct StdaExcitation {
pub energy_ev: f64,
pub wavelength_nm: f64,
pub oscillator_strength: f64,
pub from_mo: usize,
pub to_mo: usize,
pub transition_dipole: f64,
}Expand description
An excitation from sTDA-xTB with proper oscillator strength.
Fields§
§energy_ev: f64Excitation energy in eV.
wavelength_nm: f64Wavelength in nm.
oscillator_strength: f64Oscillator strength (dimensionless).
from_mo: usizeOccupied MO index.
to_mo: usizeVirtual MO index.
transition_dipole: f64Transition dipole moment magnitude (Debye).
Trait Implementations§
Source§impl Clone for StdaExcitation
impl Clone for StdaExcitation
Source§fn clone(&self) -> StdaExcitation
fn clone(&self) -> StdaExcitation
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 StdaExcitation
impl Debug for StdaExcitation
Source§impl<'de> Deserialize<'de> for StdaExcitation
impl<'de> Deserialize<'de> for StdaExcitation
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 StdaExcitation
impl RefUnwindSafe for StdaExcitation
impl Send for StdaExcitation
impl Sync for StdaExcitation
impl Unpin for StdaExcitation
impl UnsafeUnpin for StdaExcitation
impl UnwindSafe for StdaExcitation
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.