Remove random number seeds in tests

wfns/backend/test/test_math_tools.py

@@ -162,23 +162,24 @@ def test_unitary_matrix():
     assert np.allclose(unitary_matrix(np.zeros(3)), np.identity(3))
     assert np.allclose(unitary_matrix(np.zeros(6)), np.identity(4))
 
-    # FIXME: tests fail for some random numbers
-    np.random.seed(424242)
-
-    antiherm_elements = np.random.rand(1)
+    # test with "randomly" generated numbers
+    antiherm_elements = np.array([0.49683116])
     matrix = unitary_matrix(antiherm_elements, norm_threshold=1e-8)
     assert np.allclose(matrix.dot(matrix.T), np.identity(2))
     assert np.allclose(matrix.T.dot(matrix), np.identity(2))
 
-    antiherm_elements = np.random.rand(6)
+    antiherm_elements = np.array([0.49683116, 0.74836718, 0.32115768,
+                                  0.42125731, 0.75843053, 0.15089059])
     matrix = unitary_matrix(antiherm_elements, norm_threshold=1e-8)
     assert np.allclose(matrix.dot(matrix.T), np.identity(4))
     assert np.allclose(matrix.T.dot(matrix), np.identity(4))
 
-    antiherm_elements = np.random.rand(6) * 10
+    antiherm_elements = np.array([0.49683116, 0.74836718, 0.32115768,
+                                  0.42125731, 0.75843053, 0.15089059]) * 10
     matrix = unitary_matrix(antiherm_elements, norm_threshold=1e-8)
     assert np.allclose(matrix.dot(matrix.T), np.identity(4))
     assert np.allclose(matrix.T.dot(matrix), np.identity(4))
 
-    antiherm_elements = np.random.rand(6) * 14
+    antiherm_elements = np.array([0.49683116, 0.74836718, 0.32115768,
+                                  0.42125731, 0.75843053, 0.15089059]) * 14
     assert_raises(ValueError, unitary_matrix, antiherm_elements)

wfns/ham/test/test_generalized_chemical.py

@@ -239,8 +239,21 @@ def test_integrate_wfn_sd_h4_sto6g():
     nspin = 8
     sds = sd_list(4, 4, num_limit=None, exc_orders=None)
     wfn = CIWavefunction(nelec, nspin, sd_vec=sds)
-    np.random.seed(1000)
-    wfn.assign_params(np.random.rand(len(sds)))
+
+    # create "random" parameters
+    params = np.array([0.31631948, 0.40947866, 0.68708901, 0.70223529, 0.44619794, 0.42032208,
+                       0.80263059, 0.53861757, 0.92350049, 0.06190754, 0.36758345, 0.97039877,
+                       0.69910395, 0.89097558, 0.25355272, 0.72552711, 0.20349443, 0.53751182,
+                       0.236943, 0.43649216, 0.79802451, 0.30840916, 0.62151663, 0.43964812,
+                       0.91332371, 0.6586859, 0.65363145, 0.35845778, 0.52294157, 0.04508731,
+                       0.09430966, 0.92161219, 0.0730445, 0.92941735, 0.71701514, 0.62231055,
+                       0.75498971, 0.14166991, 0.7938222, 0.72540315, 0.54143928, 0.48258449,
+                       0.47647761, 0.44603283, 0.81607006, 0.27435149, 0.06196201, 0.96029634,
+                       0.45811813, 0.75789206, 0.6811586, 0.54177793, 0.13283249, 0.25320563,
+                       0.44385559, 0.55874991, 0.81386435, 0.31782834, 0.39704509, 0.89016825,
+                       0.82541621, 0.10668708, 0.15977588, 0.65121931, 0.56906421, 0.98408367,
+                       0.74915901, 0.80239963, 0.22830988, 0.51871345])
+    wfn.assign_params(params)
 
     restricted_one_int = np.load(find_datafile('test/h4_square_hf_sto6g_oneint.npy'))
     restricted_two_int = np.load(find_datafile('test/h4_square_hf_sto6g_twoint.npy'))

wfns/wfn/ci/test/test_doci.py

@@ -92,6 +92,9 @@ def test_doci_h4_hf_sto6g():
 
     obj = OneSidedEnergy(doci, ham, param_selection=[(doci, np.ones(doci.nparams, dtype=bool)),
                                                      (ham, np.ones(ham.nparams, dtype=bool))])
+
+    # FIXME: random number generator in cma must be seeded to ensure that the same energy is found
+    #        from the optimization (but this is system dependent)
     results = cma(obj, sigma0=0.01, options={'ftarget': None, 'timeout': np.inf, 'tolfun': 1e-11,
                                              'verb_filenameprefix': 'outcmaes', 'verb_log': 0})
     energy = results['function']

wfns/wfn/geminal/test/test_rank2_approx.py

@@ -46,6 +46,10 @@ def test_rank2_geminal_params_from_full():
                        atol=0.1, rtol=0)
 
 
+# FIXME: THIS TEST FAILS SOMETIMES. The random seed cannot be removed because random numbers are
+#        generated within the property template_params and is immediately processed afterwards
+#        i.e. we cannot manually insert the "random" numbers that was chosen beforehand.
+#        This may be solved by simplifying/refactoring the template_params property
 @np.testing.dec.skipif(True, 'Test does not always pass (depends on random noise).')
 def test_rank2_geminal_template_params():
     """Test RankTwoGeminal.template_params."""