From bc30458c809d2e8921c005fe809fa1d7e7b975a6 Mon Sep 17 00:00:00 2001 From: William Dawson Date: Wed, 27 Sep 2023 18:14:54 +0900 Subject: [PATCH] ..lint.. --- UnitTests/test_solvers.py | 64 +++++++++++++++++++-------------------- 1 file changed, 32 insertions(+), 32 deletions(-) diff --git a/UnitTests/test_solvers.py b/UnitTests/test_solvers.py index 71851225..e2bb86f5 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):