diff --git a/UnitTests/test_solvers.py b/UnitTests/test_solvers.py index d8d91d93..71851225 100644 --- a/UnitTests/test_solvers.py +++ b/UnitTests/test_solvers.py @@ -1055,38 +1055,38 @@ 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):