wavecar_rs

A crate to manipulate wavefunction from VASP WAVECAR.

Example

``` rust use wavecarrs::*; use vaspchgrs::ChgType; use vasp_poscar::Poscar;

fn main() -> io::Result<()> { let mut wavecar = Wavecar::fromfile("WAVECAR")?; // if your calculation is done via vasp5.2.x or lower in parallel // you need to set the wavecar type // wavecar.setwavecar_type(WavecarType::GammaHalf(GammaHalfDirection::Z));

let poscar = Poscar::from_path("POSCAR").unwrap();
wavecar.get_wavefunction_in_realspace_default_grid(0, 0, 5)
    .unwrap()
    .apply_phase(&[0.5f64, 0.5, 0.5])
    .into_vesta_obj(&poscar)
    .write_file("wfc_xx.vasp", ChgType::Parchg)
    .unwrap();
Ok(())

} ```

Features

• [X] Get the meta information of WAVECAR;
• [X] Transform wavefunction from k-spake into real-space;
• [X] Save the wavefunction as CHGCAR format to visualize the spatial distribution;
• [X] Apply phase on the wavefunction to get full bloch waves;

Acknowledgement

• Qijing Zheng;
• ExpHP;
• Other guys from the group.