def test_111_n0(self): L = 10.0 n = 11 cell = make_test_cell.test_cell_n0(L, [n] * 3) nk = (1, 1, 1) hf_111 = -0.73491491306419987 cc_111 = -1.1580008204825658e-05 escf, ecc = run_kcell(cell, n, nk) self.assertAlmostEqual(escf, hf_111, 9) self.assertAlmostEqual(ecc, cc_111, 6)
def test_111_n0(self): L = 10.0 n = 11 cell = make_test_cell.test_cell_n0(L,[n]*3) nk = (1, 1, 1) hf_111 = -0.73491491306419987 cc_111 = -1.1580008204825658e-05 escf,ecc=run_cell(cell,n,nk) self.assertAlmostEqual(escf,hf_111, 9) self.assertAlmostEqual(ecc, cc_111, 6)
def test_111_n0(self): L = 10.0 ngs = 5 cell = make_test_cell.test_cell_n0(L, ngs) # print "cell gs =", cell.gs nk = (1, 1, 1) hf_111 = -0.73491491306419987 cc_111 = -1.1580008204825658e-05 escf, ecc = run_kcell(cell, ngs, nk) self.assertAlmostEqual(escf, hf_111, 9) self.assertAlmostEqual(ecc, cc_111, 6)