root / ase / test / magmom.py @ 1
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from ase import Atoms |
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from ase.io import read, write |
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atoms = Atoms('HH', [[.0,.0,.0], [.0,.0,.74]], pbc=True, cell=[5, 5, 5]) |
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atoms.set_initial_magnetic_moments([1, -1]) |
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moms = atoms.get_initial_magnetic_moments() |
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write('test.traj',atoms)
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atoms = read('test.traj')
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assert (atoms.get_initial_magnetic_moments() == moms).all()
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