Python bks_silica_pairの例

コード例 #1

 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))

コード例 #2

ファイル: energy_test.py プロジェクト: kessel/jax-md

 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))