Struct Augmentation 

pub struct Augmentation {

    pub q_with_l: bool,
    pub nqf: usize,
    pub nqlc: usize,
    pub shape: String,
    pub ir_aug: usize,
    pub raug: f64,
    pub l_max_aug: i32,
    pub augmentation_epsilon: f64,
    pub cutoff_radius: Option<f64>,
    pub cutoff_radius_index: Option<usize>,
    pub q: Option<NumericData>,
    pub multipoles: Option<NumericData>,
    pub qfcoef: Option<NumericData>,
    pub rinner: Option<NumericData>,
    pub qijl: Vec<AugmentationQijl>,
    pub qij: Vec<AugmentationQij>,
}

Public UPF data model. Augmentation charge data stored in <PP_AUGMENTATION>.

PP stands for pseudopotential.

Fields

q_with_l: bool

Whether the augmentation charge depends on angular momentum l.

nqf: usize

Number of augmentation-function coefficients.

NQF stands for number of Q-function coefficients.

nqlc: usize

Number of local charge components.

NQLC stands for number of local charge components.

shape: String

Generator-declared augmentation shape.

ir_aug: usize

Number of mesh points used for augmentation.

IR is the UPF short form for an integer radial index.

raug: f64

Augmentation cutoff radius.

l_max_aug: i32

Maximum angular momentum used by augmentation terms.

augmentation_epsilon: f64

Small numerical tolerance used for augmentation data.

cutoff_radius: Option<f64>

Optional augmentation cutoff radius from cutoff_r.

cutoff_radius_index: Option<usize>

Optional augmentation cutoff radius mesh index from cutoff_r_index.

q: Option<NumericData>

Aggregate augmentation charge Q(r) from <PP_Q>.

multipoles: Option<NumericData>

Multipole moments from <PP_MULTIPOLES>.

qfcoef: Option<NumericData>

Q-function coefficients from <PP_QFCOEF>.

QFCOEF stands for Q-function coefficients.

rinner: Option<NumericData>

Inner radii from <PP_RINNER>.

RINNER stands for inner radius.

qijl: Vec<AugmentationQijl>

Angular-momentum-resolved augmentation functions from tags such as <PP_QIJL.1.1.0>.

QIJL stands for the augmentation quantity Q_ij^l.

qij: Vec<AugmentationQij>

Pairwise augmentation functions from tags such as <PP_QIJ.1.2>.

QIJ stands for the augmentation quantity Q_ij.

Implementations

impl Augmentation

pub fn q(&self) -> Option<&NumericData>

Returns the aggregate augmentation charge Q(r).

Trait Implementations

impl Clone for Augmentation

fn clone(&self) -> Augmentation

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for Augmentation

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for Augmentation

fn deserialize<__D>(__deserializer: __D) -> Result<Self, __D::Error>

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for Augmentation

fn eq(&self, other: &Augmentation) -> bool

Tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &Rhs) -> bool

Tests for !=. The default implementation is almost always sufficient, and should not be overridden without very good reason.

impl Serialize for Augmentation

fn serialize<__S>(&self, __serializer: __S) -> Result<__S::Ok, __S::Error>

where __S: Serializer,

Serialize this value into the given Serde serializer.

impl StructuralPartialEq for Augmentation