Update tests

pyscf · Nov 11, 2024 · ff91e25 · ff91e25
1 parent 6c38c16
commit ff91e25
Showing 1 changed file with 4 additions and 4 deletions.
diff --git 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.