fixed df class names (pyscf#145)

bytedance · May 4, 2024 · 05d4521 · 05d4521
1 parent fdbb4c9
commit 05d4521
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Showing 3 changed files with 2 additions and 4 deletions.
diff --git a/examples/00-h2o.py b/examples/00-h2o.py
@@ -36,7 +36,7 @@
     atom=atom,                         # water molecule
     basis='def2-tzvpp',                # basis set
     output='./pyscf.log',              # save log file
-    verbose=1                          # control
+    verbose=1                          # control the level of print info
     )
 
 mf_GPU = rks.RKS(                      # restricted Kohn-Sham DFT

diff --git a/gpu4pyscf/df/df_jk.py b/gpu4pyscf/df/df_jk.py
@@ -124,7 +124,7 @@ class _DFHF:
     '''
     to_gpu = utils.to_gpu
     device = utils.device
-
+    __name_mixin__ = 'DF'
     _keys = {'rhoj', 'rhok', 'disp', 'screen_tol'}
 
     def __init__(self, mf, dfobj, only_dfj):

diff --git a/gpu4pyscf/grad/dispersion.py b/gpu4pyscf/grad/dispersion.py
@@ -46,8 +46,6 @@ def get_dispersion(mf_grad, disp_version=None):
         from gpu4pyscf.lib import dftd4
         dftd4_model = dftd4.DFTD4Dispersion(mol, xc=method)
         res = dftd4_model.get_dispersion(grad=True)
-        print(method, disp_version)
-        print(res.get("gradient"))
         return res.get("gradient")
     else:
         raise RuntimeError(f'dispersion correction: {disp_version} is not supported.')