Struct PseudoWavefunctionSet 

pub struct PseudoWavefunctionSet {
    pub orbitals: Vec<PseudoWavefunction>,
}

Public UPF data model. Pseudo-wavefunctions from <PP_PSWFC>.

PSWFC stands for pseudo-wavefunction.

Fields

orbitals: Vec<PseudoWavefunction>

Individual pseudo-wavefunctions from tags such as <PP_CHI.1>.

CHI is the conventional symbol used by UPF for radial orbital functions.

Trait Implementations

impl Clone for PseudoWavefunctionSet

fn clone(&self) -> PseudoWavefunctionSet

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for PseudoWavefunctionSet

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for PseudoWavefunctionSet

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for PseudoWavefunctionSet

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

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 PseudoWavefunctionSet