Turn off automatic convergence in unit tests (#221)

Make sure we can fully converge any test
william-dawson · Oct 3, 2023 · 52b6c8a · 52b6c8a
1 parent c3bb365
commit 52b6c8a
Showing 1 changed file with 34 additions and 32 deletions.
diff --git a/UnitTests/test_solvers.py b/UnitTests/test_solvers.py
@@ -55,6 +55,8 @@ def setUp(self):
         self.fsp = nt.SolverParameters()
         self.fsp.SetVerbosity(True)
         self.isp.SetVerbosity(True)
+        self.isp.SetMonitorConvergence(False)
+        self.fsp.SetMonitorConvergence(False)
         if nt.GetGlobalIsRoot():
             nt.ActivateLogger(log_file, True)
 
@@ -1055,38 +1057,38 @@ def test_svd(self):
         comm.barrier()
         self.check_result()
 
-    # def test_estimategap(self):
-    #     '''Test routines to estimate homo-lumo gap.'''
-    #     from scipy.linalg import eigh
-    #     # Starting Matrix
-    #     H = self.create_matrix(add_gap=True)
-    #     self.write_matrix(H, self.input_file)
-
-    #     # Check Matrix
-    #     vals, _ = eigh(H.todense())
-    #     nel = int(self.mat_dim/2)
-    #     gap_gold = vals[nel] - vals[nel - 1]
-    #     cp = vals[nel - 1] + 0.5 * gap_gold
-
-    #     # Compute
-    #     Hmat = nt.Matrix_ps(self.input_file, False)
-    #     Kmat = nt.Matrix_ps(Hmat.GetActualDimension())
-
-    #     # Density Part
-    #     ISQ = nt.Matrix_ps(Hmat.GetActualDimension())
-    #     ISQ.FillIdentity()
-    #     SRoutine = nt.DensityMatrixSolvers.TRS4
-    #     _, _ = SRoutine(Hmat, ISQ, nel, Kmat, self.isp)
-
-    #     # Estimate Driver
-    #     gap = nt.EigenSolvers.EstimateGap(Hmat, Kmat, cp, self.isp)
-
-    #     # Check the value. Threshold has to be lose because of degenerate
-    #     # eigenvalues near the gap.
-    #     threshold = 0.5
-    #     relative_error = abs(gap_gold - gap)
-    #     global_error = comm.bcast(relative_error, root=0)
-    #     self.assertLessEqual(global_error, threshold)
+    def test_estimategap(self):
+        '''Test routines to estimate homo-lumo gap.'''
+        from scipy.linalg import eigh
+        # Starting Matrix
+        H = self.create_matrix(add_gap=True)
+        self.write_matrix(H, self.input_file)
+
+        # Check Matrix
+        vals, _ = eigh(H.todense())
+        nel = int(self.mat_dim/2)
+        gap_gold = vals[nel] - vals[nel - 1]
+        cp = vals[nel - 1] + 0.5 * gap_gold
+
+        # Compute
+        Hmat = nt.Matrix_ps(self.input_file, False)
+        Kmat = nt.Matrix_ps(Hmat.GetActualDimension())
+
+        # Density Part
+        ISQ = nt.Matrix_ps(Hmat.GetActualDimension())
+        ISQ.FillIdentity()
+        SRoutine = nt.DensityMatrixSolvers.TRS4
+        _, _ = SRoutine(Hmat, ISQ, nel, Kmat, self.isp)
+
+        # Estimate Driver
+        gap = nt.EigenSolvers.EstimateGap(Hmat, Kmat, cp, self.isp)
+
+        # Check the value. Threshold has to be lose because of degenerate
+        # eigenvalues near the gap.
+        threshold = 0.5
+        relative_error = abs(gap_gold - gap)
+        global_error = comm.bcast(relative_error, root=0)
+        self.assertLessEqual(global_error, threshold)
 
 
 class TestSolvers_r(TestSolvers):