pub struct ContractedShell {
pub atom_index: usize,
pub center: [f64; 3],
pub l: u32,
pub primitives: Vec<GaussianPrimitive>,
}Expand description
A contracted Gaussian shell (a group of primitives sharing a center).
Fields§
§atom_index: usizeAtom index this shell belongs to.
center: [f64; 3]Center coordinates in Bohr [x, y, z].
l: u32Angular momentum quantum number (0=s, 1=p, 2=d).
primitives: Vec<GaussianPrimitive>Gaussian primitives forming the contraction.
Implementations§
Source§impl ContractedShell
impl ContractedShell
Sourcepub fn n_cartesian(&self) -> usize
pub fn n_cartesian(&self) -> usize
Number of Cartesian components for this shell. s=1, p=3, d=6 (Cartesian)
Sourcepub fn evaluate_s(&self, r_sq: f64) -> f64
pub fn evaluate_s(&self, r_sq: f64) -> f64
Evaluate the radial part at distance r² from center (s-type only).
Trait Implementations§
Source§impl Clone for ContractedShell
impl Clone for ContractedShell
Source§fn clone(&self) -> ContractedShell
fn clone(&self) -> ContractedShell
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 moreAuto Trait Implementations§
impl Freeze for ContractedShell
impl RefUnwindSafe for ContractedShell
impl Send for ContractedShell
impl Sync for ContractedShell
impl Unpin for ContractedShell
impl UnsafeUnpin for ContractedShell
impl UnwindSafe for ContractedShell
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.