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)