Python des_des_linkstrの例

コード例 #1

 def test_des_des_linkstr(self):
     norb, nelec = 10, 4
     strs = cistring.gen_strings4orblist(range(norb), nelec)
     numpy.random.seed(11)
     mask = numpy.random.random(len(strs)) > .4
     strs = strs[mask]
     dd_index0 = des_des_linkstr(strs, norb, nelec)
     dd_index1 = selected_ci.des_des_linkstr(strs, norb, nelec)
     self.assertTrue(numpy.all(dd_index0 == dd_index1))
     dd_index0 = des_des_linkstr_tril(strs, norb, nelec)
     dd_index1 = selected_ci.des_des_linkstr_tril(strs, norb, nelec)
     dd_index1[:, :, 1] = 0
     self.assertTrue(numpy.all(dd_index0 == dd_index1))

コード例 #2

ファイル: test_selected_ci.py プロジェクト: chrinide/pyscf

 def test_des_des_linkstr(self):
     norb, nelec = 10, 4
     strs = cistring.make_strings(range(norb), nelec)
     numpy.random.seed(11)
     mask = numpy.random.random(len(strs)) > .4
     strs = strs[mask]
     dd_index0 = des_des_linkstr(strs, norb, nelec)
     dd_index1 = selected_ci.des_des_linkstr(strs, norb, nelec)
     self.assertTrue(numpy.all(dd_index0 == dd_index1))
     dd_index0 = des_des_linkstr_tril(strs, norb, nelec)
     dd_index1 = selected_ci.des_des_linkstr_tril(strs, norb, nelec)
     dd_index1[:,:,1] = 0
     self.assertTrue(numpy.all(dd_index0 == dd_index1))