1 unstable release
0.1.0 | Aug 24, 2020 |
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#8 in #waves
70KB
1K
SLoC
wavecar_rs
A crate to manipulate wavefunction from VASP WAVECAR.
Example
use wavecar_rs::*;
use vaspchg_rs::ChgType;
use vasp_poscar::Poscar;
fn main() -> io::Result<()> {
let mut wavecar = Wavecar::from_file("WAVECAR")?;
// if your calculation is done via vasp5.2.x or lower in parallel
// you need to set the wavecar type
// wavecar.set_wavecar_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
- Get the meta information of WAVECAR;
- Transform wavefunction from k-spake into real-space;
- Save the wavefunction as CHGCAR format to visualize the spatial distribution;
- Apply phase on the wavefunction to get full bloch waves;
Acknowledgement
- Qijing Zheng;
- ExpHP;
- Other guys from the group.
Dependencies
~10MB
~241K SLoC