Struct UpfMesh 

pub struct UpfMesh {
    pub dx: f64,
    pub mesh: usize,
    pub xmin: f64,
    pub rmax: f64,
    pub zmesh: f64,
    pub r: NumericData,
    pub rab: NumericData,
}

Public UPF data model. Radial mesh data from <PP_MESH>.

PP stands for pseudopotential.

Fields

dx: f64

Logarithmic or linear mesh spacing parameter dx.

mesh: usize

Number of radial mesh points.

xmin: f64

Smallest radial coordinate represented in the mesh.

rmax: f64

Largest radial coordinate represented in the mesh.

zmesh: f64

Effective nuclear charge used for the mesh definition.

r: NumericData

Radial coordinates from <PP_R>.

PP_R means pseudopotential radial grid.

rab: NumericData

Radial integration weights from <PP_RAB>.

RAB is the UPF short form for the radial integration measure r_ab.

Trait Implementations

impl Clone for UpfMesh

fn clone(&self) -> UpfMesh

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for UpfMesh

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for UpfMesh

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for UpfMesh

fn eq(&self, other: &UpfMesh) -> 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 UpfMesh

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 UpfMesh