Struct FullWavefunctionSet 

pub struct FullWavefunctionSet {
    pub all_electron_wavefunctions: Vec<OrbitalWavefunction>,
    pub pseudo_wavefunctions: Vec<OrbitalWavefunction>,
}

Public UPF data model. Combined all-electron and pseudo-wavefunction reconstruction data from <PP_FULL_WFC>.

WFC stands for wavefunction.

Fields

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.

Implementations

impl FullWavefunctionSet

pub fn all_electron(&self) -> &[OrbitalWavefunction]

Returns all-electron wavefunctions.

Trait Implementations

impl Clone for FullWavefunctionSet

fn clone(&self) -> FullWavefunctionSet

Returns a duplicate of the value.

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

Performs copy-assignment from source.

impl Debug for FullWavefunctionSet

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

Formats the value using the given formatter.

impl<'de> Deserialize<'de> for FullWavefunctionSet

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

where __D: Deserializer<'de>,

Deserialize this value from the given Serde deserializer.

impl PartialEq for FullWavefunctionSet

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

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 FullWavefunctionSet