File: CO2cube.py

package info (click to toggle)
gpaw 25.7.0-1
  • links: PTS, VCS
  • area: main
  • in suites: sid
  • size: 18,888 kB
  • sloc: python: 174,804; ansic: 17,564; cpp: 5,668; sh: 972; csh: 139; makefile: 45
file content (16 lines) | stat: -rw-r--r-- 466 bytes parent folder | download | duplicates (3) 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
 
from ase.io import write
from ase.units import Bohr
from gpaw import restart

basename = 'CO'

# load binary file and get calculator
atoms, calc = restart(basename + '.gpw')

# loop over all wfs and write their cube files
nbands = calc.get_number_of_bands()
for band in range(nbands):
    wf = calc.get_pseudo_wave_function(band=band)
    fname = f'{basename}_{band}.cube'
    print('writing wf', band, 'to file', fname)
    write(fname, atoms, data=wf * Bohr**1.5)