root / ase / optimize / test / H2.py @ 1
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from ase import Atoms |
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from ase.calculators.emt import EMT |
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from ase.optimize.test import run_test |
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from gpaw import GPAW |
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name = 'H2'
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def get_atoms(): |
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cell = (5, 5, 5) |
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atoms = Atoms('H2', [(0, 0, 0), (0, 0, 1.4)], cell=cell) |
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atoms.center() |
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return atoms
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def get_calculator_emt(): |
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calc = EMT() |
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return calc
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def get_calculator_gpaw(): |
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calc = GPAW(xc='PBE',txt=None) |
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return calc
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run_test(get_atoms, get_calculator_emt, name + '-emt')
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run_test(get_atoms, get_calculator_gpaw, name + '-gpaw', steps=25) |