File: g2_1_ref_vasp.py

package info (click to toggle)
python-ase 3.21.1-2
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 13,936 kB
  • sloc: python: 122,428; xml: 946; makefile: 111; javascript: 47
file content (18 lines) | stat: -rw-r--r-- 614 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
# type: ignore
from ase.data.g2_1_ref import convert
from ase.data.g2_1_ref import atomization_vasp
from ase.data.g2_1_ref import diatomic

info = {}

info['atomization energy'] = {}

info['atomization energy'].update({'reference': convert(atomization_vasp, 0)})
info['atomization energy'].update({'PBE': convert(atomization_vasp, 1)})
info['atomization energy'].update({'PBE0': convert(atomization_vasp, 3)})

info['bondlength'] = {}

info['bondlength'].update({'reference': convert(diatomic, 0)})
info['bondlength'].update({'PBE': convert(diatomic, 1)})
info['bondlength'].update({'PBE0': convert(diatomic, 3)})