pub struct StdaConfig {
pub occ_window_ev: f64,
pub virt_window_ev: f64,
pub n_roots: usize,
pub ax: f64,
pub threshold: f64,
}Expand description
Configuration for sTDA calculation.
Fields§
§occ_window_ev: f64Energy window for occupied orbitals below HOMO (eV).
virt_window_ev: f64Energy window for virtual orbitals above LUMO (eV).
n_roots: usizeMaximum number of excitations to compute.
ax: f64Scaling factor for exchange integrals (0.5 for sTDA).
threshold: f64Screening threshold for integral approximation.
Trait Implementations§
Source§impl Clone for StdaConfig
impl Clone for StdaConfig
Source§fn clone(&self) -> StdaConfig
fn clone(&self) -> StdaConfig
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 StdaConfig
impl Debug for StdaConfig
Source§impl Default for StdaConfig
impl Default for StdaConfig
Source§impl<'de> Deserialize<'de> for StdaConfig
impl<'de> Deserialize<'de> for StdaConfig
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 StdaConfig
impl RefUnwindSafe for StdaConfig
impl Send for StdaConfig
impl Sync for StdaConfig
impl Unpin for StdaConfig
impl UnsafeUnpin for StdaConfig
impl UnwindSafe for StdaConfig
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.