root / ase / optimize / test / H2.py @ 1
Historique | Voir | Annoter | Télécharger (530 octet)
| 1 | 1 | tkerber | from ase import Atoms |
|---|---|---|---|
| 2 | 1 | tkerber | from ase.calculators.emt import EMT |
| 3 | 1 | tkerber | from ase.optimize.test import run_test |
| 4 | 1 | tkerber | from gpaw import GPAW |
| 5 | 1 | tkerber | |
| 6 | 1 | tkerber | name = 'H2'
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| 7 | 1 | tkerber | |
| 8 | 1 | tkerber | def get_atoms(): |
| 9 | 1 | tkerber | cell = (5, 5, 5) |
| 10 | 1 | tkerber | atoms = Atoms('H2', [(0, 0, 0), (0, 0, 1.4)], cell=cell) |
| 11 | 1 | tkerber | atoms.center() |
| 12 | 1 | tkerber | return atoms
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| 13 | 1 | tkerber | |
| 14 | 1 | tkerber | def get_calculator_emt(): |
| 15 | 1 | tkerber | calc = EMT() |
| 16 | 1 | tkerber | return calc
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| 17 | 1 | tkerber | |
| 18 | 1 | tkerber | def get_calculator_gpaw(): |
| 19 | 1 | tkerber | calc = GPAW(xc='PBE',txt=None) |
| 20 | 1 | tkerber | return calc
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| 21 | 1 | tkerber | |
| 22 | 1 | tkerber | run_test(get_atoms, get_calculator_emt, name + '-emt')
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| 23 | 1 | tkerber | run_test(get_atoms, get_calculator_gpaw, name + '-gpaw', steps=25) |