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MecpGradient

omecp::optimizer

Struct MecpGradient 

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pub struct MecpGradient {
    pub f_vec: DVector<f64>,
    pub g_vec: DVector<f64>,
    pub combined: DVector<f64>,
}
Expand description

Holds the decomposed MECP effective gradient.

The Harvey algorithm combines two physically distinct components:

  • f_vec: drives the energy difference to zero (pure Hartree)
  • g_vec: minimizes energy on the crossing seam (pure Ha/A)

The combined field is f_vec + g_vec used only for the step direction. Downstream consumers that expect pure Ha/A (Hessian update, DIIS error vectors, convergence check) should use g_vec.

Fields§

§f_vec: DVector<f64>

f-vector: (E1 - E2) * x_hat — pure Hartree (Ha)

§g_vec: DVector<f64>

g-vector: g1 - (x_hat·g1) * x_hat — pure Hartree/Angstrom (Ha/A)

§combined: DVector<f64>

Combined: f_vec + g_vec — mixed units, used for step direction only

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impl MecpGradient

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pub fn new(f_vec: DVector<f64>, g_vec: DVector<f64>) -> Self

Creates a new MecpGradient from its two components.

§Arguments
  • f_vec - Energy-difference drive term in Hartree (Ha)
  • g_vec - Perpendicular gradient in Hartree/Angstrom (Ha/A)

combined is automatically computed as f_vec + g_vec.

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impl Clone for MecpGradient

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fn clone(&self) -> MecpGradient

Returns a duplicate of the value. Read more
1.0.0 · Source§

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

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

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

Formats the value using the given formatter. Read more

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

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

🔬This is a nightly-only experimental API. (clone_to_uninit)
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fn to_subset(&self) -> Option<SS>

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fn is_in_subset(&self) -> bool

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