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OptStep

oxiphysics_io::quantum_chemistry_io

Struct OptStep 

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pub struct OptStep {
    pub step: usize,
    pub energy: f64,
    pub max_force: f64,
    pub rms_force: f64,
    pub max_displacement: f64,
    pub rms_displacement: f64,
    pub converged: bool,
    pub atoms: Vec<Atom>,
}
Expand description

A geometry optimization step extracted from a Gaussian log file.

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§step: usize

Step number (1-based).

§energy: f64

SCF energy at this geometry (Hartree).

§max_force: f64

Maximum force component.

§rms_force: f64

RMS force.

§max_displacement: f64

Maximum displacement.

§rms_displacement: f64

RMS displacement.

§converged: bool

Converged?

§atoms: Vec<Atom>

Atomic coordinates at this step.

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impl OptStep

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pub fn new(step: usize, energy: f64) -> Self

Create an optimization step record.

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impl Clone for OptStep

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fn clone(&self) -> OptStep

Returns a duplicate of the value. Read more
1.0.0 (const: unstable) · Source§

fn clone_from(&mut self, source: &Self)

Performs copy-assignment from source. Read more
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impl Debug for OptStep

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fn fmt(&self, f: &mut Formatter<'_>) -> Result

Formats the value using the given formatter. Read more

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impl<T> Any for T
where T: 'static + ?Sized,

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fn type_id(&self) -> TypeId

Gets the TypeId of self. Read more
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impl<T> Borrow<T> for T
where T: ?Sized,

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fn borrow(&self) -> &T

Immutably borrows from an owned value. Read more
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impl<T> BorrowMut<T> for T
where T: ?Sized,

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fn borrow_mut(&mut self) -> &mut T

Mutably borrows from an owned value. Read more
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impl<T> CloneToUninit for T
where T: Clone,

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unsafe fn clone_to_uninit(&self, dest: *mut u8)

🔬This is a nightly-only experimental API. (clone_to_uninit)
Performs copy-assignment from self to dest. Read more
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impl<T> From<T> for T

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fn from(t: T) -> T

Returns the argument unchanged.

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impl<T, U> Into<U> for T
where U: From<T>,

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fn into(self) -> U

Calls U::from(self).

That is, this conversion is whatever the implementation of From<T> for U chooses to do.

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impl<T> Same for T

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type Output = T

Should always be Self
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impl<SS, SP> SupersetOf<SS> for SP
where SS: SubsetOf<SP>,

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fn to_subset(&self) -> Option<SS>

The inverse inclusion map: attempts to construct self from the equivalent element of its superset. Read more
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fn is_in_subset(&self) -> bool

Checks if self is actually part of its subset T (and can be converted to it).
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fn to_subset_unchecked(&self) -> SS

Use with care! Same as self.to_subset but without any property checks. Always succeeds.
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fn from_subset(element: &SS) -> SP

The inclusion map: converts self to the equivalent element of its superset.
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type Owned = T

The resulting type after obtaining ownership.
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type Error = Infallible

The type returned in the event of a conversion error.
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fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>

Performs the conversion.
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impl<T, U> TryInto<U> for T
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type Error = <U as TryFrom<T>>::Error

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Performs the conversion.