Struct UpfDocument 

pub struct UpfDocument {

    pub version: String,
    pub info: Option<String>,
    pub input_file: Option<String>,
    pub header: UpfHeader,
    pub mesh: UpfMesh,
    pub nlcc: Option<NumericData>,
    pub local: Option<NumericData>,
    pub semilocal: Option<Semilocal>,
    pub nonlocal: Option<Nonlocal>,
    pub pswfc: Option<PseudoWavefunctionSet>,
    pub full_wfc: Option<FullWavefunctionSet>,
    pub rhoatom: Option<NumericData>,
    pub spin_orb: Option<SpinOrbitData>,
    pub paw: Option<PawData>,
    pub gipaw: Option<GipawReconstruction>,
    pub unknown_sections: Vec<RawNode>,
}

Public UPF data model. A deserialized Unified Pseudopotential Format (UPF) document.

This is the top-level Rust representation produced by crate::from_str, crate::from_reader, and crate::from_file.

Fields

version: String

UPF document version declared on the root <UPF> element.

info: Option<String>

Free-form <PP_INFO> text provided by the pseudopotential generator.

PP stands for pseudopotential.

input_file: Option<String>

Raw <PP_INPUTFILE> generator input payload.

PP stands for pseudopotential.

header: UpfHeader

Header metadata from <PP_HEADER>.

PP stands for pseudopotential.

mesh: UpfMesh

Radial mesh definition from <PP_MESH>.

PP stands for pseudopotential.

nlcc: Option<NumericData>

Non-linear core correction from <PP_NLCC>.

NLCC stands for non-linear core correction.

local: Option<NumericData>

Local potential samples from <PP_LOCAL>.

PP stands for pseudopotential.

semilocal: Option<Semilocal>

Semi-local channels from <PP_SEMILOCAL>.

PP stands for pseudopotential.

nonlocal: Option<Nonlocal>

Non-local projectors and augmentation data from <PP_NONLOCAL>.

PP stands for pseudopotential.

pswfc: Option<PseudoWavefunctionSet>

Pseudo-wavefunctions from <PP_PSWFC>.

PSWFC stands for pseudo-wavefunction.

full_wfc: Option<FullWavefunctionSet>

All-electron and pseudo-wavefunction pairs from <PP_FULL_WFC>.

WFC stands for wavefunction.

rhoatom: Option<NumericData>

Atomic charge density from <PP_RHOATOM>.

RHOATOM stands for atomic charge density.

spin_orb: Option<SpinOrbitData>

Spin-orbit data from <PP_SPIN_ORB>.

paw: Option<PawData>

Projector augmented-wave data from <PP_PAW>.

PAW stands for projector augmented wave.

gipaw: Option<GipawReconstruction>

Gauge including projector augmented-wave reconstruction data from <PP_GIPAW_RECONSTRUCTION>.

GIPAW stands for gauge including projector augmented wave.

unknown_sections: Vec<RawNode>

Unrecognized top-level sections preserved as a raw tree.

Trait Implementations

impl Clone for UpfDocument

fn clone(&self) -> UpfDocument

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for UpfDocument

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for UpfDocument

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for UpfDocument

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

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 UpfDocument