short example

examples/18-to_gpu0.py

@@ -24,7 +24,7 @@
 H       0.7570000000     0.0000000000    -0.4696000000
 '''
 
-mol = pyscf.M(atom=atom, basis='def2-tzvpp', max_memory=32000, output='./pyscf.log')
+mol = pyscf.M(atom=atom, basis='def2-tzvpp')
 
 mol.verbose = 4
 mf = rks.RKS(mol, xc='B3LYP').density_fit()
@@ -33,14 +33,3 @@
 # Compute Energy
 e_dft = mf_GPU.kernel()
 print(f"total energy = {e_dft}")
-
-# Compute Gradient
-g = mf_GPU.nuc_grad_method()
-g.max_memory = 20000
-g.auxbasis_response = True
-g_dft = g.kernel()
-
-# Compute Hessian
-h = mf_GPU.Hessian()
-h.auxbasis_response = 2
-h_dft = h.kernel()