Python symmetrize_orb示例

示例#1

文件： test_addons.py 项目： zzy2014/pyscf

 def test_symmetrize_orb(self):
     c = addons.symmetrize_orb(mol, mf.mo_coeff)
     self.assertTrue(numpy.allclose(c, mf.mo_coeff))
     numpy.random.seed(1)
     c = addons.symmetrize_orb(mol, numpy.random.random(
         (mf.mo_coeff.shape)))
     self.assertAlmostEqual(numpy.linalg.norm(c), 10.163677602612152)

示例#2

文件： test_addons.py 项目： raybrad/pyscf

 def test_symmetrize_orb(self):
     c = addons.symmetrize_orb(mol, mf.mo_coeff)
     self.assertTrue(numpy.allclose(c, mf.mo_coeff))
     numpy.random.seed(1)
     c = addons.symmetrize_orb(mol,
                               numpy.random.random((mf.mo_coeff.shape)))
     self.assertAlmostEqual(numpy.linalg.norm(c), 10.148003411042838)

示例#3

文件： test_addons.py 项目： diradical/pyscf

 def test_symmetrize_orb(self):
     c = addons.symmetrize_orb(mol, mol.symm_orb, mf.mo_coeff)
     self.assertTrue(numpy.allclose(c, mf.mo_coeff))
     numpy.random.seed(1)
     c = addons.symmetrize_orb(mol, mol.symm_orb,
                               numpy.random.random((mf.mo_coeff.shape)))
     self.assertAlmostEqual(numpy.linalg.norm(c), 14.054399033261175)