File: emt2.py

package info (click to toggle)
python-ase 3.12.0-2
  • links: PTS, VCS
  • area: main
  • in suites: stretch
  • size: 14,192 kB
  • ctags: 8,112
  • sloc: python: 93,375; sh: 99; makefile: 94
file content (13 lines) | stat: -rw-r--r-- 376 bytes parent folder | download | duplicates (2) 
1
2
3
4
5
6
7
8
9
10
11
12
13
 
from ase.calculators.emt import EMT
from ase import Atoms
from ase.build import molecule
a1 = Atoms('Au', calculator=EMT())
e1 = a1.get_potential_energy()
a2 = molecule('C6H6', calculator=EMT())
e2 = a2.get_potential_energy()
a1.translate((0, 0, 50))
a3 = a1 + a2
a3.calc = EMT()
e3 = a3.get_potential_energy()
print(e1, e2, e3, e3 - e1 - e2)
assert abs(e3 - e1 - e2) < 1e-13