Struct UpfHeader 

pub struct UpfHeader {

    pub generated: Option<String>,
    pub author: Option<String>,
    pub date: Option<String>,
    pub comment: Option<String>,
    pub element: String,
    pub pseudo_type: String,
    pub relativistic: String,
    pub is_ultrasoft: bool,
    pub is_paw: bool,
    pub is_coulomb: bool,
    pub has_so: bool,
    pub has_wfc: bool,
    pub has_gipaw: bool,
    pub paw_as_gipaw: bool,
    pub core_correction: bool,
    pub functional: String,
    pub z_valence: f64,
    pub total_psenergy: Option<f64>,
    pub wfc_cutoff: Option<f64>,
    pub rho_cutoff: Option<f64>,
    pub l_max: i32,
    pub l_max_rho: i32,
    pub l_local: i32,
    pub mesh_size: usize,
    pub number_of_wfc: usize,
    pub number_of_proj: usize,
}

Public UPF data model. Metadata carried by the <PP_HEADER> section.

PP stands for pseudopotential.

Fields

generated: Option<String>

Generator identifier or provenance string.

author: Option<String>

Author name recorded in the UPF file.

date: Option<String>

Generation date recorded in the UPF file.

comment: Option<String>

Free-form header comment.

element: String

Chemical element symbol, for example Si.

pseudo_type: String

Pseudopotential type, for example NC, US, or PAW.

NC stands for norm-conserving. US stands for ultrasoft. PAW stands for projector augmented wave.

relativistic: String

Relativistic treatment declared by the generator.

is_ultrasoft: bool

Whether the pseudopotential is ultrasoft.

is_paw: bool

Whether the pseudopotential is a projector augmented-wave potential.

is_coulomb: bool

Whether the pseudopotential is a Coulomb potential.

has_so: bool

Whether spin-orbit data is present.

has_wfc: bool

Whether wavefunction data is present.

WFC stands for wavefunction.

has_gipaw: bool

Whether GIPAW reconstruction data is present.

GIPAW stands for gauge including projector augmented wave.

paw_as_gipaw: bool

Whether the PAW data can also be used as GIPAW data.

PAW stands for projector augmented wave. GIPAW stands for gauge including projector augmented wave.

core_correction: bool

Whether a non-linear core correction is present.

NLCC stands for non-linear core correction.

functional: String

Exchange-correlation functional label, such as PBE.

z_valence: f64

Valence charge Z.

total_psenergy: Option<f64>

Total pseudopotential energy.

wfc_cutoff: Option<f64>

Suggested wavefunction cutoff.

WFC stands for wavefunction.

rho_cutoff: Option<f64>

Suggested charge-density cutoff.

RHO is conventional shorthand for charge density.

l_max: i32

Maximum angular momentum quantum number l.

l_max_rho: i32

Maximum angular momentum quantum number used for the charge density.

RHO is conventional shorthand for charge density.

l_local: i32

Angular momentum quantum number of the local channel.

mesh_size: usize

Number of points in the radial mesh.

number_of_wfc: usize

Number of wavefunctions.

WFC stands for wavefunction.

number_of_proj: usize

Number of non-local projectors.

Trait Implementations

impl Clone for UpfHeader

fn clone(&self) -> UpfHeader

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for UpfHeader

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for UpfHeader

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for UpfHeader

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

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 UpfHeader