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from ase import Atoms
from ase.vibrations import Vibrations
from ase.calculators.morse import MorsePotential
De = 5.
Re = 3.
rho0 = 2.
def test_gs_minimum_energy():
atoms = Atoms('H2', positions=[[0, 0, 0], [0, 0, Re]])
atoms.calc = MorsePotential(epsilon=De, r0=Re)
assert atoms.get_potential_energy() == -De
def test_gs_vibrations():
# check ground state vibrations
atoms = Atoms('H2', positions=[[0, 0, 0], [0, 0, Re]])
atoms.calc = MorsePotential(epsilon=De, r0=Re, rho0=rho0)
vib = Vibrations(atoms)
vib.run()
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