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"""Test H2 molecule atomization with MOPAC."""
from ase.build import molecule
from ase.calculators.mopac import MOPAC
from ase.optimize import BFGS
h2 = molecule('H2', calculator=MOPAC(label='h2'))
BFGS(h2, trajectory='h2.traj').run(fmax=0.01)
e2 = h2.get_potential_energy()
h1 = h2.copy()
del h1[1]
h1.set_initial_magnetic_moments([1])
h1.calc = MOPAC(label='h1')
e1 = h1.get_potential_energy()
d = h2.get_distance(0, 1)
ea = 2 * e1 - e2
print(d, ea)
assert abs(d - 0.759) < 0.001
assert abs(ea - 5.907) < 0.001
h2o = molecule('H2O', calculator=MOPAC(label='h2o', tasks='GRADIENTS'))
h2o.get_potential_energy()
print('dipole:', h2o.get_dipole_moment())
atoms = MOPAC.read_atoms('h2')
print('magmom:', atoms.calc.get_magnetic_moment())
print('PM7 homo lumo:', atoms.calc.get_homo_lumo_levels())
atoms.calc.set(method='AM1')
atoms.get_potential_energy()
print('AM1 homo lumo:', atoms.calc.get_homo_lumo_levels())
calc = MOPAC(restart='h1')
print('magmom:', calc.get_magnetic_moment())
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