diff --git a/gpu4pyscf/df/tests/test_df_hessian.py b/gpu4pyscf/df/tests/test_df_hessian.py index 08ac27af..3cf63cc0 100644 --- a/gpu4pyscf/df/tests/test_df_hessian.py +++ b/gpu4pyscf/df/tests/test_df_hessian.py @@ -114,6 +114,7 @@ class KnownValues(unittest.TestCase): def test_hessian_rhf(self): print('-----testing DF RHF Hessian----') mf = _make_rhf(mol_sph) + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() @@ -123,6 +124,7 @@ def test_hessian_rhf(self): def test_hessian_lda(self): print('-----testing DF LDA Hessian----') mf = _make_rks(mol_sph, 'LDA') + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() @@ -132,6 +134,7 @@ def test_hessian_lda(self): def test_hessian_gga(self): print('-----testing DF PBE Hessian----') mf = _make_rks(mol_sph, 'PBE') + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() @@ -141,6 +144,7 @@ def test_hessian_gga(self): def test_hessian_hybrid(self): print('-----testing DF B3LYP Hessian----') mf = _make_rks(mol_sph, 'b3lyp') + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() @@ -150,6 +154,7 @@ def test_hessian_hybrid(self): def test_hessian_mgga(self): print('-----testing DF M06 Hessian----') mf = _make_rks(mol_sph, 'm06') + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() @@ -159,6 +164,7 @@ def test_hessian_mgga(self): def test_hessian_rsh(self): print('-----testing DF wb97 Hessian----') mf = _make_rks(mol_sph, 'wb97') + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() @@ -171,6 +177,7 @@ def test_hessian_D3(self): mf = dft.rks.RKS(pmol, xc='B3LYP', disp='d3bj').density_fit(auxbasis=auxbasis0) mf.conv_tol = 1e-12 + mf.conv_tol_cpscf = 1e-7 mf.grids.level = grids_level mf.verbose = 1 mf.kernel() @@ -186,6 +193,7 @@ def test_hessian_D4(self): mf = dft.rks.RKS(pmol, xc='B3LYP', disp='d4').density_fit(auxbasis=auxbasis0) mf.conv_tol = 1e-12 + mf.conv_tol_cpscf = 1e-7 mf.grids.level = grids_level mf.verbose = 1 mf.kernel() @@ -198,6 +206,7 @@ def test_hessian_D4(self): def test_hessian_cart(self): print('-----testing DF Hessian (cartesian)----') mf = _make_rks(mol_cart, 'b3lyp') + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian() hobj.set(auxbasis_response=2) h = hobj.kernel() diff --git a/gpu4pyscf/lib/tests/test_to_gpu.py b/gpu4pyscf/lib/tests/test_to_gpu.py index 587b3102..7e485b89 100644 --- a/gpu4pyscf/lib/tests/test_to_gpu.py +++ b/gpu4pyscf/lib/tests/test_to_gpu.py @@ -88,9 +88,10 @@ def test_df_RHF(self): assert numpy.abs(lib.fp(g) - -0.01641213202225146) < 1e-7 mf = scf.RHF(mol).density_fit().run() + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian().to_gpu() h = hobj.kernel() - assert numpy.abs(lib.fp(h) - 2.198079352288524) < 1e-7 + assert numpy.abs(lib.fp(h) - 2.198079352288524) < 1e-4 @pytest.mark.skipif(pyscf_24, reason='requires pyscf 2.5 or higher') def test_df_b3lyp(self): @@ -104,9 +105,10 @@ def test_df_b3lyp(self): assert numpy.abs(lib.fp(g) - -0.04079190644707999) < 1e-7 mf = rks.RKS(mol, xc='b3lyp').density_fit().run() + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian().to_gpu() h = hobj.kernel() - assert numpy.abs(lib.fp(h) - 2.1527804103141848) < 1e-7 + assert numpy.abs(lib.fp(h) - 2.1527804103141848) < 1e-4 @pytest.mark.skipif(pyscf_24, reason='requires pyscf 2.5 or higher') def test_df_RKS(self): @@ -121,6 +123,7 @@ def test_df_RKS(self): assert numpy.abs(lib.fp(g) - -0.034343799164131) < 1e-5 mf = rks.RKS(mol, xc='wb97x').density_fit().run() + mf.conv_tol_cpscf = 1e-7 hobj = mf.Hessian().to_gpu() h = hobj.kernel() assert numpy.abs(lib.fp(h) - 2.187025544697092) < 1e-4