fixed warning

bytedance · Nov 21, 2023 · 8053b37 · 8053b37
1 parent ecf6ac8
commit 8053b37
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Showing 3 changed files with 6 additions and 7 deletions.
diff --git a/examples/03-h2o_dzvp.py b/examples/03-h2o_dzvp.py
@@ -19,7 +19,7 @@
 from gpu4pyscf.dft import rks
 lib.num_threads(8)
 
-atom =''' 
+atom ='''
 O       0.0000000000    -0.0000000000     0.1174000000
 H      -0.7570000000    -0.0000000000    -0.4696000000
 H       0.7570000000     0.0000000000    -0.4696000000
@@ -35,7 +35,7 @@
 mol = pyscf.M(atom=atom, basis=bas, max_memory=32000)
 
 auxbasis = {}
-from pyscf import df, gto
+from pyscf import df
 etb_basis = df.aug_etb(mol, beta=2.0)
 for i in range(mol.natm):
     sym = mol.atom_pure_symbol(i)
@@ -57,7 +57,7 @@
 
 # Compute Energy
 print('------------------- Energy -----------------------------')
-e_dft = mf_GPU.kernel() 
+e_dft = mf_GPU.kernel()
 print('DFT energy by GPU4PySCF')
 print(e_dft)
 

diff --git a/examples/09-mbis.py b/examples/09-mbis.py
@@ -19,7 +19,7 @@
 from gpu4pyscf.dft import rks
 lib.num_threads(8)
 
-atom =''' 
+atom ='''
 O       0.0000000000    -0.0000000000     0.1174000000
 H      -0.7570000000    -0.0000000000    -0.4696000000
 H       0.7570000000     0.0000000000    -0.4696000000
@@ -60,5 +60,4 @@
 atnums = np.array(atom_list)
 atcoords = mol.atom_coords(unit='B')
 
-np.savez('density.npz', points=points, weights=weights, \
-    density=density, atnums=atnums, atcoords=atcoords)
+np.savez('density.npz', points=points, weights=weights, density=density, atnums=atnums, atcoords=atcoords)
diff --git a/gpu4pyscf/hessian/rks.py b/gpu4pyscf/hessian/rks.py
@@ -617,7 +617,7 @@ def _get_vxc_deriv1(hessobj, mo_coeff, mo_occ, max_memory):
             ao_dm0 = aow = None
     elif xctype == 'MGGA':
         if grids.level < 5:
-            logger.warn(mol, 'MGGA Hessian is sensitive to dft grids.')
+            log.warn(mol, 'MGGA Hessian is sensitive to dft grids.')
         ao_deriv = 2
         for ao, mask, weight, coords \
                 in ni.block_loop(opt.mol, grids, nao, ao_deriv, max_memory):