diff --git a/pyscf/hessian/test/test_uks.py b/pyscf/hessian/test/test_uks.py index 98e9381fa5..b7e5b93513 100644 --- a/pyscf/hessian/test/test_uks.py +++ b/pyscf/hessian/test/test_uks.py @@ -115,8 +115,9 @@ def test_finite_diff_b3lyp_hess(self): mf.conv_tol = 1e-14 mf.xc = 'b3lyp5' e0 = mf.kernel() + mf.conv_tol_cpscf = 1e-9 hess = mf.Hessian().kernel() - self.assertAlmostEqual(lib.fp(hess), -0.8208641727673912, 6) + self.assertAlmostEqual(lib.fp(hess), -0.8208641727673912, 5) g_scanner = mf.nuc_grad_method().as_scanner() pmol = mol.copy() diff --git a/pyscf/lib/test/test_linalg_helper.py b/pyscf/lib/test/test_linalg_helper.py index 1d71a5f6d7..158938f606 100644 --- a/pyscf/lib/test/test_linalg_helper.py +++ b/pyscf/lib/test/test_linalg_helper.py @@ -135,7 +135,7 @@ def test_krylov_multiple_roots(self): ref = numpy.linalg.solve(numpy.eye(n) + a, b.T).T aop = lambda x: x.dot(a.T) - c = linalg_helper.krylov(aop, b) + c = linalg_helper.krylov(aop, b, lindep=1e-14) self.assertAlmostEqual(abs(ref - c).max(), 0, 7) a = numpy.random.rand(n,n) * .1 + numpy.random.rand(n,n) * .1j @@ -143,7 +143,7 @@ def test_krylov_multiple_roots(self): ref = numpy.linalg.solve(numpy.eye(n) + a, b.T).T aop = lambda x: x.dot(a.T) - c = linalg_helper.krylov(aop, b) + c = linalg_helper.krylov(aop, b, lindep=1e-14) self.assertAlmostEqual(abs(ref - c).max(), 0, 7) def test_dgeev(self):