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)
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)