def test_bks(self, dtype):
LATCON = 3.5660930663857577e+01
displacement, shift = space.periodic(LATCON)
dist_fun = space.metric(displacement)
species = np.tile(np.array([0, 1, 1]), 1000)
R_f = test_util.load_silica_data()
energy_fn = energy.bks_silica_pair(dist_fun, species=species)
self.assertAllClose(-857939.528386092, energy_fn(R_f))
def test_bks(self, dtype):
LATCON = 3.5660930663857577e+01
displacement, shift = space.periodic(LATCON)
dist_fun = space.metric(displacement)
species = np.tile(np.array([0, 1, 1]), 1000)
current_dir = os.getcwd()
filename = os.path.join(current_dir, 'tests/data/silica_positions.npy')
with open(filename, 'rb') as f:
R_f = np.array(np.load(f))
energy_fn = energy.bks_silica_pair(dist_fun, species=species)
self.assertAllClose(-857939.528386092, energy_fn(R_f))