diff --git a/pyscfad/dft/test/test_rks_hess.py b/pyscfad/dft/test/test_rks_hess.py index 0ea7d495..e43c78ba 100644 --- a/pyscfad/dft/test/test_rks_hess.py +++ b/pyscfad/dft/test/test_rks_hess.py @@ -18,21 +18,21 @@ def energy(mol, xc): e = mf.kernel() return e -def test_rks_nuc_hess_lda(get_mol): +def test_rks_nuc_hess_lda_high_cost(get_mol): mol = get_mol hess = jax.hessian(energy)(mol, 'lda,vwn').coords.coords #assert abs(fp(hess) - -0.5301815984221748) < 1e-6 hess0 = pyscf_rks.RKS(mol, xc='lda,vwn').run().Hessian().kernel() assert abs(hess.transpose(0,2,1,3) - hess0).max() < 1e-6 -def test_rks_nuc_hess_gga(get_mol): +def test_rks_nuc_hess_gga_high_cost(get_mol): mol = get_mol hess = jax.hessian(energy)(mol, 'pbe, pbe').coords.coords #assert abs(fp(hess) - -0.5146764054396936) < 1e-6 hess0 = pyscf_rks.RKS(mol, xc='pbe, pbe').run().Hessian().kernel() assert abs(hess.transpose(0,2,1,3) - hess0).max() < 1e-6 -def test_rks_nuc_hess_gga_hybrid(get_mol): +def test_rks_nuc_hess_gga_hybrid_high_cost(get_mol): mol = get_mol hess = jax.hessian(energy)(mol, 'b3lyp5').coords.coords #assert abs(fp(hess) - -0.5114248632559669) < 1e-6