Python Outcar.read_cs_raw_symmetrized_tensorsの例

コード例 #1

 def test_cs_raw_tensors(self):
     filename = os.path.join(test_dir, "nmr", "cs", "core.diff",
                             "core.diff.chemical.shifts.OUTCAR")
     outcar = Outcar(filename)
     unsym_tensors = outcar.read_cs_raw_symmetrized_tensors()
     self.assertEqual(unsym_tensors[0],
                      [[-145.814605, -4.263425, 0.000301],
                       [4.263434, -145.812238, -8.7e-05],
                       [0.000136, -0.000189, -142.794068]])
     self.assertEqual(unsym_tensors[29],
                      [[287.789318, -53.799325, 30.900024],
                       [-53.799571, 225.668117, -17.839598],
                       [3.801103, -2.195218, 88.896756]])

コード例 #2

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

 def test_cs_raw_tensors(self):
     filename = os.path.join(test_dir, "nmr", "cs", "core.diff",
                             "core.diff.chemical.shifts.OUTCAR")
     outcar = Outcar(filename)
     unsym_tensors = outcar.read_cs_raw_symmetrized_tensors()
     self.assertEqual(unsym_tensors[0],
                      [[-145.814605, -4.263425, 0.000301],
                       [4.263434, -145.812238, -8.7e-05],
                       [0.000136, -0.000189, -142.794068]])
     self.assertEqual(unsym_tensors[29],
                      [[287.789318, -53.799325, 30.900024],
                       [-53.799571, 225.668117, -17.839598],
                       [3.801103, -2.195218, 88.896756]])