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import numpy as np
from ase.build import bulk
from ase.calculators.harmonic import SpringCalculator
from ase.calculators.test import gradient_test
def test_springcalc():
# setup
k = 3.0
atoms_ideal = bulk('Al').repeat(3)
calc = SpringCalculator(atoms_ideal.get_positions(), k)
displacements = np.array([(d, 2 * d, 3 * d) for d in np.linspace(0, 1, len(atoms_ideal))])
# calc forces and energy
atoms = atoms_ideal.copy()
atoms.positions += displacements
atoms.calc = calc
forces = atoms.get_forces()
Epot = atoms.get_potential_energy()
# reference forces and energy
Epot_target = np.sum(k / 2.0 * displacements**2)
forces_target = - k * displacements
assert np.allclose(forces, forces_target)
assert np.isclose(Epot, Epot_target)
# numeric forces test
atoms_ideal.calc = calc
f, fn = gradient_test(atoms_ideal)
assert abs(f - fn).max() < 1e-10
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