Struct PawData 

pub struct PawData {
    pub paw_data_format: i32,
    pub core_energy: f64,
    pub occupations: Option<NumericData>,
    pub all_electron_nlcc: Option<NumericData>,
    pub all_electron_local_potential: Option<NumericData>,
    pub all_electron_wavefunctions: Vec<OrbitalWavefunction>,
    pub pseudo_wavefunctions: Vec<OrbitalWavefunction>,
}

Public UPF data model. Projector augmented-wave reconstruction data from <PP_PAW>.

PAW stands for projector augmented wave.

Fields

paw_data_format: i32

PAW data layout version.

core_energy: f64

Frozen-core reference energy.

occupations: Option<NumericData>

Orbital occupations from <PP_OCCUPATIONS>.

all_electron_nlcc: Option<NumericData>

All-electron non-linear core correction from <PP_AE_NLCC>.

AE stands for all-electron. NLCC stands for non-linear core correction.

all_electron_local_potential: Option<NumericData>

All-electron local potential from <PP_AE_VLOC>.

AE stands for all-electron. VLOC stands for local potential.

all_electron_wavefunctions: Vec<OrbitalWavefunction>

All-electron wavefunctions from tags such as <PP_AEWFC.1>.

AEWFC stands for all-electron wavefunction.

pseudo_wavefunctions: Vec<OrbitalWavefunction>

Pseudo-wavefunctions from tags such as <PP_PSWFC.1>.

PSWFC stands for pseudo-wavefunction.

Trait Implementations

impl Clone for PawData

fn clone(&self) -> PawData

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PawData

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for PawData

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for PawData

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

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 PawData