pub struct Pm3ScfSolver {
pub elements: Vec<u8>,
pub positions: Vec<[f64; 3]>,
}Expand description
PM3 SCF solver wrapping the existing NDDO implementation.
Fields§
§elements: Vec<u8>§positions: Vec<[f64; 3]>Trait Implementations§
Source§impl ScfSolver for Pm3ScfSolver
impl ScfSolver for Pm3ScfSolver
Source§fn solve(&self, _config: &ScfConvergenceConfig) -> Result<ScfOutput, String>
fn solve(&self, _config: &ScfConvergenceConfig) -> Result<ScfOutput, String>
Run the SCF procedure to convergence.
Source§fn method_name(&self) -> &str
fn method_name(&self) -> &str
Get the method name for display.
Source§fn n_electrons(&self) -> usize
fn n_electrons(&self) -> usize
Get the number of electrons.
Auto Trait Implementations§
impl Freeze for Pm3ScfSolver
impl RefUnwindSafe for Pm3ScfSolver
impl Send for Pm3ScfSolver
impl Sync for Pm3ScfSolver
impl Unpin for Pm3ScfSolver
impl UnsafeUnpin for Pm3ScfSolver
impl UnwindSafe for Pm3ScfSolver
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> 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.