pub struct ScfConvergenceConfig {
pub max_iter: usize,
pub energy_threshold: f64,
pub density_threshold: f64,
pub diis_size: usize,
pub level_shift: f64,
pub use_adiis: bool,
pub adiis_switch_iter: usize,
}Expand description
Configuration for SCF convergence.
Fields§
§max_iter: usizeMaximum number of SCF iterations.
energy_threshold: f64Energy convergence threshold.
density_threshold: f64Density convergence threshold.
diis_size: usizeDIIS history size (0 to disable).
level_shift: f64Level shift for virtual orbitals (0.0 to disable).
use_adiis: boolEnable ADIIS for initial iterations before switching to DIIS.
adiis_switch_iter: usizeIteration threshold for switching from ADIIS to DIIS.
Trait Implementations§
Source§impl Clone for ScfConvergenceConfig
impl Clone for ScfConvergenceConfig
Source§fn clone(&self) -> ScfConvergenceConfig
fn clone(&self) -> ScfConvergenceConfig
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 ScfConvergenceConfig
impl Debug for ScfConvergenceConfig
Auto Trait Implementations§
impl Freeze for ScfConvergenceConfig
impl RefUnwindSafe for ScfConvergenceConfig
impl Send for ScfConvergenceConfig
impl Sync for ScfConvergenceConfig
impl Unpin for ScfConvergenceConfig
impl UnsafeUnpin for ScfConvergenceConfig
impl UnwindSafe for ScfConvergenceConfig
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>
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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.