root / ase / test / magmom.py @ 1
Historique | Voir | Annoter | Télécharger (326 octet)
| 1 | 1 | tkerber | from ase import Atoms |
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| 2 | 1 | tkerber | from ase.io import read, write |
| 3 | 1 | tkerber | |
| 4 | 1 | tkerber | atoms = Atoms('HH', [[.0,.0,.0], [.0,.0,.74]], pbc=True, cell=[5, 5, 5]) |
| 5 | 1 | tkerber | atoms.set_initial_magnetic_moments([1, -1]) |
| 6 | 1 | tkerber | moms = atoms.get_initial_magnetic_moments() |
| 7 | 1 | tkerber | write('test.traj',atoms)
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| 8 | 1 | tkerber | atoms = read('test.traj')
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| 9 | 1 | tkerber | assert (atoms.get_initial_magnetic_moments() == moms).all() |