root / ase / test / maxwellboltzmann.py @ 1
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| 1 | 1 | tkerber | from ase.md.velocitydistribution import MaxwellBoltzmannDistribution |
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| 2 | 1 | tkerber | from ase.lattice.cubic import FaceCenteredCubic |
| 3 | 1 | tkerber | |
| 4 | 1 | tkerber | atoms = FaceCenteredCubic(size=(50,50,50), symbol="Cu", pbc=False) |
| 5 | 1 | tkerber | print "Number of atoms:", len(atoms) |
| 6 | 1 | tkerber | MaxwellBoltzmannDistribution(atoms, 0.1)
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| 7 | 1 | tkerber | temp = atoms.get_kinetic_energy() / (1.5 * len(atoms)) |
| 8 | 1 | tkerber | |
| 9 | 1 | tkerber | print "Temperature", temp, " (should be 0.1)" |
| 10 | 1 | tkerber | assert abs(temp - 0.1) < 1e-3 |