コード例 #1
0
 def test_read_fermi_contact_shift(self):
     filepath = os.path.join(test_dir, "OUTCAR_fc")
     outcar = Outcar(filepath)
     outcar.read_fermi_contact_shift()
     self.assertAlmostEqual(outcar.data["fermi_contact_shift"][u'fch'][0][0], -0.002)
     self.assertAlmostEqual(outcar.data["fermi_contact_shift"][u'th'][0][0], -0.052)
     self.assertAlmostEqual(outcar.data["fermi_contact_shift"][u'dh'][0][0], 0.0)