diff --git a/examples/dft_driver.py b/examples/dft_driver.py index 65a5a3d7..0a6bd911 100644 --- a/examples/dft_driver.py +++ b/examples/dft_driver.py @@ -54,7 +54,6 @@ if mf_df._numint.libxc.is_nlc(mf_df.xc): mf_df.nlcgrids.atom_grid = (50,194) mf_df.direct_scf_tol = 1e-14 -mf_df.direct_scf = 1e-14 mf_df.conv_tol = 1e-10 mf_df.chkfile = None mf_df.conv_tol_cpscf = 1e-3 diff --git a/gpu4pyscf/grad/tests/test_rhf_grad.py b/gpu4pyscf/grad/tests/test_rhf_grad.py index 3fa4cdb7..ddcbf717 100644 --- a/gpu4pyscf/grad/tests/test_rhf_grad.py +++ b/gpu4pyscf/grad/tests/test_rhf_grad.py @@ -51,7 +51,7 @@ def tearDownModule(): def _check_grad(mol, tol=1e-6, disp=None): mf = cpu_scf.hf.RHF(mol) - mf.direct_scf_tol = 1e-10 + mf.direct_scf_tol = 1e-14 mf.disp = disp mf.kernel() @@ -80,7 +80,7 @@ def test_grad_d4(self): def test_to_cpu(self): mf = gpu_scf.hf.RHF(mol_sph) - mf.direct_scf_tol = 1e-10 + mf.direct_scf_tol = 1e-14 mf.disp = 'd3bj' mf.kernel() diff --git a/gpu4pyscf/grad/tests/test_rks_grad.py b/gpu4pyscf/grad/tests/test_rks_grad.py index d7f6bffd..a81bf234 100644 --- a/gpu4pyscf/grad/tests/test_rks_grad.py +++ b/gpu4pyscf/grad/tests/test_rks_grad.py @@ -120,7 +120,7 @@ def test_grad_cart(self): @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher') def test_to_cpu(self): mf = gpu_rks.RKS(mol_sph, xc='b3lyp') - mf.direct_scf_tol = 1e-10 + mf.direct_scf_tol = 1e-14 mf.disp = 'd3bj' mf.kernel() diff --git a/gpu4pyscf/grad/tests/test_uhf_grad.py b/gpu4pyscf/grad/tests/test_uhf_grad.py index 92686ecf..26486c76 100644 --- a/gpu4pyscf/grad/tests/test_uhf_grad.py +++ b/gpu4pyscf/grad/tests/test_uhf_grad.py @@ -50,7 +50,7 @@ def tearDownModule(): def _check_grad(mol, tol=1e-6, disp=None): mf = scf.uhf.UHF(mol) - mf.direct_scf_tol = 1e-10 + mf.direct_scf_tol = 1e-14 mf.disp = disp mf.kernel() @@ -83,7 +83,7 @@ def test_grad_d4(self): def test_to_cpu(self): mf = scf.uhf.UHF(mol_sph) - mf.direct_scf_tol = 1e-10 + mf.direct_scf_tol = 1e-14 mf.disp = 'd3bj' mf.kernel() diff --git a/gpu4pyscf/grad/tests/test_uks_grad.py b/gpu4pyscf/grad/tests/test_uks_grad.py index 0ed0c111..a3d7b76b 100644 --- a/gpu4pyscf/grad/tests/test_uks_grad.py +++ b/gpu4pyscf/grad/tests/test_uks_grad.py @@ -119,7 +119,7 @@ def test_grad_d4(self): @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher') def test_to_cpu(self): mf = uks.UKS(mol_sph, xc='b3lyp') - mf.direct_scf_tol = 1e-10 + mf.direct_scf_tol = 1e-14 mf.disp = 'd3bj' mf.kernel()