root / ase / test / vib.py @ 13
Historique | Voir | Annoter | Télécharger (661 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 | from ase.vibrations import Vibrations |
| 5 | 1 | tkerber | from ase.thermochemistry import IdealGasThermo |
| 6 | 1 | tkerber | |
| 7 | 1 | tkerber | n2 = Atoms('N2',
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| 8 | 1 | tkerber | positions=[(0, 0, 0), (0, 0, 1.1)], |
| 9 | 1 | tkerber | calculator=EMT()) |
| 10 | 1 | tkerber | QuasiNewton(n2).run(fmax=0.01)
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| 11 | 1 | tkerber | vib = Vibrations(n2) |
| 12 | 1 | tkerber | vib.run() |
| 13 | 1 | tkerber | print vib.get_frequencies()
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| 14 | 1 | tkerber | vib.summary() |
| 15 | 1 | tkerber | print vib.get_mode(-1) |
| 16 | 1 | tkerber | vib.write_mode(-1, nimages=20) |
| 17 | 1 | tkerber | vib_energies = vib.get_energies() |
| 18 | 1 | tkerber | |
| 19 | 1 | tkerber | thermo = IdealGasThermo(vib_energies=vib_energies, geometry='linear',
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| 20 | 1 | tkerber | atoms=n2, symmetrynumber=2, spin=0) |
| 21 | 1 | tkerber | thermo.get_free_energy(temperature=298.15, pressure=2*101325.) |