Restore tests

sunqm · Oct 10, 2023 · c2cd2ac · c2cd2ac
1 parent 065deb6
commit c2cd2ac
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Showing 2 changed files with 9 additions and 11 deletions.
diff --git a/pyscf/pbc/tdscf/test/test_rks.py b/pyscf/pbc/tdscf/test/test_rks.py
@@ -58,15 +58,15 @@ def kernel(self, TD, ref, **kwargs):
         self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev  - ref).max(), 0, 4)
 
     def test_tda_singlet(self):
-        ref = [9.33545109, 9.33545109]
+        ref = [9.2625251659, 9.2625251659]
         self.kernel('TDA', ref)
 
     def test_tda_triplet(self):
-        ref = [5.14726236, 5.14726236]
+        ref = [4.8364248190, 4.8364248190]
         self.kernel('TDA', ref, singlet=False)
 
     def test_tddft_singlet(self):
-        ref = [8.87735129, 8.87735129]
+        ref = [8.8773512896, 8.8773512896]
         self.kernel('TDDFT', ref)
 
     def test_tddft_triplet(self):
@@ -226,19 +226,19 @@ def kernel(self, TD, ref, **kwargs):
         self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev  - ref).max(), 0, 4)
 
     def test_tda_singlet(self):
-        ref = [9.62238067, 9.62238067]
+        ref = [9.6202884134, 9.6202884134]
         self.kernel('TDA', ref)
 
     def test_tda_triplet(self):
-        ref = [5.39995144, 5.39995144]
+        ref = [5.1659937745, 5.1659937745]
         self.kernel('TDA', ref, singlet=False)
 
     def test_tddft_singlet(self):
-        ref = [9.260114, 9.260114]
+        ref = [9.2585491075, 9.2585491075]
         self.kernel('TDDFT', ref)
 
     def test_tddft_triplet(self):
-        ref = [4.68905023, 4.8143958 ]
+        ref = [4.5570089807, 4.5570089807]
         self.kernel('TDDFT', ref, singlet=False)
 
 

diff --git a/pyscf/pbc/tdscf/test/test_uks.py b/pyscf/pbc/tdscf/test/test_uks.py
@@ -56,11 +56,10 @@ def tearDownClass(cls):
 
     def kernel(self, TD, ref, **kwargs):
         td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
-        print(td.e[:self.nstates_test] * unitev)
         self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev  - ref).max(), 0, 4)
 
     def test_tda(self):
-        ref = [4.77090949, 4.77090949]
+        ref = [4.8137763755, 4.8137763755]
         self.kernel('TDA', ref)
 
     def test_tdhf(self):
@@ -159,11 +158,10 @@ def tearDownClass(cls):
 
     def kernel(self, TD, ref, **kwargs):
         td = getattr(self.mf, TD)().set(nstates=self.nstates, **kwargs).run()
-        print(td.e[:self.nstates_test] * unitev)
         self.assertAlmostEqual(abs(td.e[:self.nstates_test] * unitev  - ref).max(), 0, 4)
 
     def test_tda(self):
-        ref = [5.10697989, 5.10697989]
+        ref = [5.1435121896, 5.1435121896]
         self.kernel('TDA', ref)
 
     def test_tdhf(self):