Python Outcar.read_cs_g0_contributionの例

コード例 #1

 def test_cs_g0_contribution(self):
     filename = os.path.join(test_dir, "nmr", "cs", "core.diff",
                             "core.diff.chemical.shifts.OUTCAR")
     outcar = Outcar(filename)
     g0_contrib = outcar.read_cs_g0_contribution()
     self.assertEqual(
         g0_contrib,
         [[-8.773535, 9e-06, 1e-06], [1.7e-05, -8.773536, -0.0792],
          [-6e-06, -0.008328, -9.320237]])

コード例 #2

ファイル: test_outputs.py プロジェクト: bocklund/pymatgen

 def test_cs_g0_contribution(self):
     filename = os.path.join(test_dir, "nmr", "cs", "core.diff",
                             "core.diff.chemical.shifts.OUTCAR")
     outcar = Outcar(filename)
     g0_contrib = outcar.read_cs_g0_contribution()
     self.assertEqual(g0_contrib,
                      [[-8.773535, 9e-06, 1e-06],
                       [1.7e-05, -8.773536, -0.0792],
                       [-6e-06, -0.008328, -9.320237]])