diff --git a/pyscf/msdft/tests/test_noci.py b/pyscf/msdft/tests/test_noci.py index 6409ba7..6ebc2d2 100644 --- a/pyscf/msdft/tests/test_noci.py +++ b/pyscf/msdft/tests/test_noci.py @@ -22,7 +22,7 @@ def test_hf_det_ovlp(): h, s = noci.hf_det_ovlp(ms_ks, [mf0, mf1]) ref = np.array([[-93.6133596391479, 10.03601933903856], [10.03601933903856, -93.43781863677702]]) - assert abs(abs(h) - abs(ref)).max() < 1e-7 + assert abs(abs(h) - abs(ref)).max() < 1e-6 def test_noci_e_tot(): mol = gto.M(atom=''' @@ -33,14 +33,14 @@ def test_noci_e_tot(): ''', basis='6-31g') mf = noci.NOCI(mol) mf.xc = 'pbe0' - mf.s = [[4,5]] + mf.s = [[4,5], [4,6]] mf.d = [[4,5]] mf.sm_t = False mf.run() - assert abs(mf.e_tot[0] - -56.1611795849) < 1e-7 + assert abs(mf.e_tot[0] - -56.161179917474) < 1e-8 mf.sm_t = True mf.run() - assert abs(mf.e_tot[0] - -56.1612529681) < 1e-7 + assert abs(mf.e_tot[0] - -56.161253460503) < 1e-8 mol = gto.M(atom=''' O 0. 0. 0.