root / ase / test / n2.py @ 13
Historique | Voir | Annoter | Télécharger (259 octet)
| 1 | 1 | tkerber | from ase import Atoms |
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| 2 | 1 | tkerber | from ase.calculators.emt import EMT |
| 3 | 1 | tkerber | from ase.optimize import QuasiNewton |
| 4 | 1 | tkerber | |
| 5 | 1 | tkerber | n2 = Atoms('N2', positions=[(0, 0, 0), (0, 0, 1.1)], |
| 6 | 1 | tkerber | calculator=EMT()) |
| 7 | 1 | tkerber | QuasiNewton(n2).run(0.01)
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| 8 | 1 | tkerber | print n2.get_distance(0, 1), n2.get_potential_energy() |