[−][src]Struct wavecar_rs::Wavecar
Main Wavecar struct
The structure of WAVECAR is illustrated in the main page.
Implementations
impl Wavecar[src]
pub fn get_wavecar_size(&self) -> u64[src]
Returns the length of WAVECAR file
pub fn get_record_len(&self) -> u64[src]
pub fn get_precision_type(&self) -> WFPrecisionType[src]
pub fn get_wavecar_type(&self) -> WavecarType[src]
Returns the WAVECAR type, Standard, SOC, GammaX or GammaZ
pub fn get_num_spin(&self) -> u64[src]
pub fn get_num_kpoints(&self) -> u64[src]
pub fn get_num_bands(&self) -> u64[src]
pub fn get_en_cutoff(&self) -> f64[src]
pub fn get_en_fermi(&self) -> f64[src]
pub fn get_real_cell(&self) -> Array2<f64>[src]
Returns the lattice vectors in real-space
pub fn get_reci_cell(&self) -> Array2<f64>[src]
Returns the lattice vectors in reciprocal space
pub fn get_real_cell_volume(&self) -> f64[src]
pub fn get_num_plane_waves(&self) -> &Vec<u64>[src]
pub fn get_k_vecs(&self) -> &Array2<f64>[src]
Returns the reference of all k-point vectors
pub fn get_band_eigs(&self) -> &Array3<f64>[src]
Returns the eigenvalue of each all bands, imaginary part is abandoned
pub fn get_band_fweights(&self) -> &Array3<f64>[src]
pub fn set_wavecar_type(&mut self, t: WavecarType) -> &mut Self[src]
Manually set the wavecar_type, if the given type is not consistent with WAVECAR, a panic will be thrown.
impl Wavecar[src]
pub fn from_file(path: &impl AsRef<Path> + ?Sized) -> Result<Self>[src]
Read WAVECAR from file.
Note: Band coefficients are not read here for the performance consideration.
pub fn check_indices(
&self,
ispin: u64,
ikpoint: u64,
iband: u64
) -> Result<(), WavecarError>[src]
&self,
ispin: u64,
ikpoint: u64,
iband: u64
) -> Result<(), WavecarError>
Checks the ispin, ikpoint, iband index validation. WavecarError is returned if fails.
pub fn check_spin_index(&self, ispin: u64) -> Result<(), WavecarError>[src]
pub fn check_kpoint_index(&self, ikpoint: u64) -> Result<(), WavecarError>[src]
pub fn check_band_index(&self, iband: u64) -> Result<(), WavecarError>[src]
pub fn generate_fft_grid(&self, ikpoint: u64) -> Vec<Vec<i64>>[src]
Returns the kgrid indices corresponding to coefficients in WAVECAR.
pub fn check_wavecar_type(&self, t: WavecarType) -> Result<(), WavecarError>[src]
pub fn read_wavefunction_coeffs(
&mut self,
ispin: u64,
ikpoint: u64,
iband: u64
) -> Result<Array1<Complex64>, WavecarError>[src]
&mut self,
ispin: u64,
ikpoint: u64,
iband: u64
) -> Result<Array1<Complex64>, WavecarError>
Read the coefficients from WAVECAR and return them.
impl Wavecar[src]
pub fn get_wavefunction_in_realspace(
&mut self,
ispin: u64,
ikpoint: u64,
iband: u64,
ngrid: Vec<u64>
) -> Result<Wavefunction, WavecarError>[src]
&mut self,
ispin: u64,
ikpoint: u64,
iband: u64,
ngrid: Vec<u64>
) -> Result<Wavefunction, WavecarError>
Transform the k-space wavefunction into real-space wavefunction.
A grid size is needed
pub fn get_wavefunction_in_realspace_default_ngrid(
&mut self,
ispin: u64,
ikpoint: u64,
iband: u64
) -> Result<Wavefunction, WavecarError>[src]
&mut self,
ispin: u64,
ikpoint: u64,
iband: u64
) -> Result<Wavefunction, WavecarError>
An alias of get_wavefunction_in_realspace but with default 2x grid size supplied.
Trait Implementations
Auto Trait Implementations
impl RefUnwindSafe for Wavecar
impl Send for Wavecar
impl Sync for Wavecar
impl Unpin for Wavecar
impl UnwindSafe for Wavecar
Blanket Implementations
impl<T> Any for T where
T: 'static + ?Sized, [src]
T: 'static + ?Sized,
impl<T> Borrow<T> for T where
T: ?Sized, [src]
T: ?Sized,
impl<T> BorrowMut<T> for T where
T: ?Sized, [src]
T: ?Sized,
fn borrow_mut(&mut self) -> &mut T[src]
impl<T> From<T> for T[src]
impl<T, U> Into<U> for T where
U: From<T>, [src]
U: From<T>,
impl<T, U> TryFrom<U> for T where
U: Into<T>, [src]
U: Into<T>,
type Error = Infallible
The type returned in the event of a conversion error.
fn try_from(value: U) -> Result<T, <T as TryFrom<U>>::Error>[src]
impl<T, U> TryInto<U> for T where
U: TryFrom<T>, [src]
U: TryFrom<T>,