pub struct AevParams {
pub radial_cutoff: f64,
pub angular_cutoff: f64,
pub radial_eta: Vec<f64>,
pub radial_rs: Vec<f64>,
pub angular_eta: Vec<f64>,
pub angular_rs: Vec<f64>,
pub angular_zeta: Vec<f64>,
pub angular_theta_s: Vec<f64>,
}Expand description
AEV hyperparameters.
Fields§
§radial_cutoff: f64Cutoff radius for radial terms (Å).
angular_cutoff: f64Cutoff radius for angular terms (Å).
radial_eta: Vec<f64>η values for radial symmetry functions.
radial_rs: Vec<f64>Shifted center Rs values for radial symmetry functions.
angular_eta: Vec<f64>η values for angular symmetry functions.
angular_rs: Vec<f64>Shifted center Rs values for angular symmetry functions.
angular_zeta: Vec<f64>ζ values for angular symmetry functions.
angular_theta_s: Vec<f64>θs angular shift values (radians).
Implementations§
Source§impl AevParams
impl AevParams
Sourcepub fn radial_length(&self) -> usize
pub fn radial_length(&self) -> usize
Dimension of the radial sub-vector per species pair.
Sourcepub fn angular_length(&self) -> usize
pub fn angular_length(&self) -> usize
Dimension of the angular sub-vector per species-pair combination.
Sourcepub fn total_aev_length(&self) -> usize
pub fn total_aev_length(&self) -> usize
Total AEV length for one atom.
Trait Implementations§
Source§impl<'de> Deserialize<'de> for AevParams
impl<'de> Deserialize<'de> for AevParams
Source§fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>where
__D: Deserializer<'de>,
Deserialize this value from the given Serde deserializer. Read more
Auto Trait Implementations§
impl Freeze for AevParams
impl RefUnwindSafe for AevParams
impl Send for AevParams
impl Sync for AevParams
impl Unpin for AevParams
impl UnsafeUnpin for AevParams
impl UnwindSafe for AevParams
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T: ?Sized,
impl<T> BorrowMut<T> for Twhere
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fn borrow_mut(&mut self) -> &mut T
Mutably borrows from an owned value. Read more
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Converts
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impl<T> Pointable for T
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Use with care! Same as
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fn from_subset(element: &SS) -> SP
The inclusion map: converts
self to the equivalent element of its superset.