root / ase / test / dimer.py @ 13
Historique | Voir | Annoter | Télécharger (548 octet)
| 1 | 1 | tkerber | from ase import Atom, Atoms |
|---|---|---|---|
| 2 | 1 | tkerber | from ase.calculators.lj import LennardJones |
| 3 | 1 | tkerber | from ase.constraints import FixBondLength |
| 4 | 1 | tkerber | |
| 5 | 1 | tkerber | dimer = Atoms([Atom('X', (0, 0, 0)), |
| 6 | 1 | tkerber | Atom('X', (0, 0, 1))], |
| 7 | 1 | tkerber | calculator=LennardJones(), |
| 8 | 1 | tkerber | constraint=FixBondLength(0, 1)) |
| 9 | 1 | tkerber | print dimer.get_forces()
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| 10 | 1 | tkerber | print dimer.positions
|
| 11 | 1 | tkerber | dimer.positions[:] += 0.1
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| 12 | 1 | tkerber | print dimer.positions
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| 13 | 1 | tkerber | dimer.positions[:, 2] += 5.1 |
| 14 | 1 | tkerber | print dimer.positions
|
| 15 | 1 | tkerber | dimer.positions[:] = [(1,2,3),(4,5,6)] |
| 16 | 1 | tkerber | print dimer.positions
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| 17 | 1 | tkerber | dimer.set_positions([(1,2,3),(4,5,6.2)]) |
| 18 | 1 | tkerber | print dimer.positions
|