File: h2.py

package info (click to toggle)
python-ase 3.17.0-2
  • links: PTS, VCS
  • area: main
  • in suites: buster
  • size: 16,340 kB
  • sloc: python: 117,348; makefile: 91
file content (8 lines) | stat: -rw-r--r-- 247 bytes parent folder | download | duplicates (2)
1
2
3
4
5
6
7
8
from ase import Atoms
from ase.calculators.emt import EMT

h2 = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)],
           calculator=EMT())
f1 = h2.calc.calculate_numerical_forces(h2, 0.0001)
f2 = h2.get_forces()
assert abs(f1 - f2).max() < 1e-6