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def test_molecule():
from ase.optimize import BFGS
from ase.atoms import Atoms
from ase.calculators.crystal import CRYSTAL
with open('basis', 'w') as fd:
fd.write("""6 4
0 0 6 2.0 1.0
3048.0 0.001826
456.4 0.01406
103.7 0.06876
29.23 0.2304
9.349 0.4685
3.189 0.3628
0 1 2 4.0 1.0
3.665 -0.3959 0.2365
0.7705 1.216 0.8606
0 1 1 0.0 1.0
0.26 1.0 1.0
0 3 1 0.0 1.0
0.8 1.0
""")
geom = Atoms('OHH',
positions=[(0, 0, 0), (1, 0, 0), (0, 1, 0)])
geom.calc = CRYSTAL(
label='water',
guess=True,
basis='sto-3g',
xc='PBE',
otherkeys=['scfdir', 'anderson',
['maxcycles', '500'],
['toldee', '6'],
['tolinteg', '7 7 7 7 14'],
['fmixing', '90']])
opt = BFGS(geom)
opt.run(fmax=0.05)
final_energy = geom.get_potential_energy()
assert abs(final_energy + 2047.34531091) < 1.0
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