pub struct OrbitalDef {
pub n: u8,
pub l: u8,
pub label: &'static str,
pub vsip: f64,
pub zeta: f64,
}Expand description
Definition of a single atomic orbital for EHT.
Fields§
§n: u8Principal quantum number n.
l: u8Angular momentum quantum number l (0=s, 1=p, 2=d).
label: &'static strLabel, e.g. “2s”, “2p”.
vsip: f64Valence State Ionization Potential (eV), used as H_ii.
zeta: f64Slater exponent ζ (bohr⁻¹).
Trait Implementations§
Source§impl Clone for OrbitalDef
impl Clone for OrbitalDef
Source§fn clone(&self) -> OrbitalDef
fn clone(&self) -> OrbitalDef
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 OrbitalDef
impl Debug for OrbitalDef
Auto Trait Implementations§
impl Freeze for OrbitalDef
impl RefUnwindSafe for OrbitalDef
impl Send for OrbitalDef
impl Sync for OrbitalDef
impl Unpin for OrbitalDef
impl UnsafeUnpin for OrbitalDef
impl UnwindSafe for OrbitalDef
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.