Enum wavecar_rs::WavecarType

pub enum WavecarType {
    Standard,
    GammaHalf(GammaHalfDirection),
    SpinOrbitCoupling,
}

WAVECAR type enumeration.

Variants

Standard

Most typical WAVECAR type, vasp is executed via vasp_std, calculations is done with all the grids in k-space.

GammaHalf(GammaHalfDirection)

vasp is executed via vasp_gam, only half of the k-space is utilized. When transforming k-grid into real space grid, inversed complex to real FFT is applied.

SpinOrbitCoupling

vasp is executed via vasp_ncl, there should be LNONCOLLINEAR = T in OUTCAR. In this type WAVECAR, ISPIN = 1, but two spinor component is stored in ONE spin component side by side.

Trait Implementations

impl Clone for WavecarType

fn clone(&self) -> WavecarType

Returns a copy of the value.

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

Performs copy-assignment from source.

impl Copy for WavecarType

impl Debug for WavecarType

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

Formats the value using the given formatter.

impl Display for WavecarType

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

Formats the value using the given formatter.

impl PartialEq<WavecarType> for WavecarType

fn eq(&self, other: &WavecarType) -> bool

This method tests for self and other values to be equal, and is used by ==.

fn ne(&self, other: &WavecarType) -> bool

This method tests for !=.

impl PartialOrd<WavecarType> for WavecarType

fn partial_cmp(&self, other: &WavecarType) -> Option<Ordering>

This method returns an ordering between self and other values if one exists.

fn lt(&self, other: &WavecarType) -> bool

This method tests less than (for self and other) and is used by the < operator.

fn le(&self, other: &WavecarType) -> bool

This method tests less than or equal to (for self and other) and is used by the <= operator.

fn gt(&self, other: &WavecarType) -> bool

This method tests greater than (for self and other) and is used by the > operator.

fn ge(&self, other: &WavecarType) -> bool

This method tests greater than or equal to (for self and other) and is used by the >= operator.

impl StructuralPartialEq for WavecarType