Struct Pm3Params

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pub struct Pm3Params {Show 17 fields
    pub z: u8,
    pub symbol: &'static str,
    pub uss: f64,
    pub upp: f64,
    pub beta_s: f64,
    pub beta_p: f64,
    pub zeta_s: f64,
    pub zeta_p: f64,
    pub gss: f64,
    pub gsp: f64,
    pub gpp: f64,
    pub gp2: f64,
    pub hsp: f64,
    pub core_charge: f64,
    pub heat_of_atomization: f64,
    pub alpha: f64,
    pub gaussians: &'static [(f64, f64, f64)],
}

Expand description

PM3 atomic parameters for one element.

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§z: u8§symbol: &'static str§uss: f64

One-center one-electron integral for s orbital (eV).

§upp: f64

One-center one-electron integral for p orbital (eV).

§beta_s: f64

Beta_s resonance integral (eV).

§beta_p: f64

Beta_p resonance integral (eV).

§zeta_s: f64

Slater exponent for s orbital (bohr⁻¹).

§zeta_p: f64

Slater exponent for p orbital (bohr⁻¹).

§gss: f64

One-center two-electron integral g_ss (eV).

§gsp: f64

g_sp (eV).

§gpp: f64

g_pp (eV).

§gp2: f64

g_p2 (eV).

§hsp: f64

h_sp (eV).

§core_charge: f64

Core charge (number of valence electrons).

§heat_of_atomization: f64

Heat of atomization (kcal/mol).

§alpha: f64

Alpha parameter for core-core repulsion (Å⁻¹).

§gaussians: &'static [(f64, f64, f64)]

PM3 Gaussian correction terms for core-core repulsion. Each tuple is (a_k, b_k, c_k) in the expression: ΔE_nuc += Z_A × Z_B × Σ_k a_k × exp(−b_k × (R_AB − c_k)²) Typically 2 Gaussians per element; empty for elements without corrections.

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impl Pm3Params

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pub fn alpha_r0(&self) -> f64

Reference distance for PM3 Gaussian core-core correction (Å). Uses covalent radius sum as a reasonable default for R₀.

Trait Implementations§

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impl Clone for Pm3Params

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fn clone(&self) -> Pm3Params

Returns a duplicate of the value. Read more

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

Performs copy-assignment from source. Read more

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impl Debug for Pm3Params

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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 Serialize for Pm3Params

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fn serialize<S>(&self, serializer: S) -> Result<S::Ok, S::Error>
where S: Serializer,

Serialize this value into the given Serde serializer. Read more

Auto Trait Implementations§

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impl UnwindSafe for Pm3Params

Blanket Implementations§

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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 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> IntoEither for T

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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 more

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fn into_either_with<F>(self, into_left: F) -> Either<Self, Self>
where F: FnOnce(&Self) -> bool,

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 more

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