예제 #1
0
 def test_111_n1(self):
     L = 7.0
     ngs = 4
     cell = test_make_cell.test_cell_n1(L,ngs)
     print "cell gs =", cell.gs
     nk = (1, 1, 1)
     hf_111 = -0.70854822118080063
     cc_111 = -0.024826472252138673
     escf, ecc = test_kcell(cell,ngs,nk)
     self.assertAlmostEqual(escf,hf_111,9)
     self.assertAlmostEqual(ecc,cc_111,9)
예제 #2
0
 def test_311_n1(self):
     L = 7.0
     ngs = 4
     cell = test_make_cell.test_cell_n1(L,ngs)
     print "cell gs =", cell.gs
     nk = (3, 1, 1)
     hf_311 = -0.89797412589365655
     cc_311 = -0.045952606749078105
     escf, ecc = test_kcell(cell,ngs,nk)
     self.assertAlmostEqual(escf,hf_311, 9)
     self.assertAlmostEqual(ecc, cc_311, 9)