fix(data): fix the bug in dm parse (#142)

* Update(nnsk): automatic orthogonalization * update DM parse
deepmodeling · Apr 24, 2024 · 1efa9d3 · 1efa9d3
1 parent 2e1dbf6
commit 1efa9d3
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/dptb/data/interfaces/abacus.py b/dptb/data/interfaces/abacus.py
@@ -344,7 +344,7 @@ def parse_matrix(matrix_path, factor, spinful=False):
 
         with h5py.File(os.path.join(output_path, "DM.h5"), 'w') as fid:
             default_group = fid.create_group("1")
-            for key_str, value in overlap_dict.items():
+            for key_str, value in DM_dict.items():
                 default_group[key_str] = value
 
     if get_eigenvalues: