コード例 #1
0
 def test_311_n1(self):
     L = 7.0
     n = 9
     cell = make_test_cell.test_cell_n1(L, [n] * 3)
     nk = (3, 1, 1)
     hf_311 = -0.92687629918229486
     cc_311 = -0.042702177586414237
     escf, ecc = run_cell(cell, n, nk)
     self.assertAlmostEqual(escf, hf_311, 9)
     self.assertAlmostEqual(ecc, cc_311, 6)
コード例 #2
0
 def test_111_n1(self):
     L = 7.0
     n = 9
     cell = make_test_cell.test_cell_n1(L, [n] * 3)
     nk = (1, 1, 1)
     hf_111 = -0.73506011036963814
     cc_111 = -0.023265431169472835
     escf, ecc = run_cell(cell, n, nk)
     self.assertAlmostEqual(escf, hf_111, 9)
     self.assertAlmostEqual(ecc, cc_111, 6)