skip dft hessian tests

fishjojo · Oct 30, 2024 · fc79b48 · fc79b48
1 parent b39b3b6
commit fc79b48
Showing 1 changed file with 3 additions and 3 deletions.
diff --git 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