rename BondLenCovalent to R_cov_list

deepmodeling · Sep 24, 2024 · cced890 · cced890
1 parent 5a98af3
commit cced890
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Showing 2 changed files with 5 additions and 5 deletions.
diff --git a/dptb/nn/sktb/cov_radiiDB.py b/dptb/nn/sktb/cov_radiiDB.py
@@ -24,6 +24,6 @@
 import torch
 
 # unit. \AA. 
-BondLenCovalent = torch.zeros(int(max(atomic_num_dict.values()))) - 100
+R_cov_list = torch.zeros(int(max(atomic_num_dict.values()))) - 100
 for k, v in Covalent_radii.items():
-    BondLenCovalent[atomic_num_dict[k]-1] = v * 0.01
+    R_cov_list[atomic_num_dict[k]-1] = v * 0.01
diff --git a/dptb/tests/test_bondlength.py b/dptb/tests/test_bondlength.py
@@ -14,12 +14,12 @@ def test_bond_length_list():
             assert bond_length_full_dict[atom_symbol] is None
             assert bond_length_list[ii-1] == -100
 
-from dptb.nn.sktb.cov_radiiDB import Covalent_radii, BondLenCovalent
+from dptb.nn.sktb.cov_radiiDB import Covalent_radii, R_cov_list
 from dptb.utils.constants import atomic_num_dict
 
 def test_Covalent_radii():
     for key, val in atomic_num_dict.items():
         if key in Covalent_radii:
-            assert Covalent_radii[key] * 0.01 == BondLenCovalent[val-1] 
+            assert Covalent_radii[key] * 0.01 == R_cov_list[val-1] 
         else:
-            assert BondLenCovalent[val-1] == -100
+            assert R_cov_list[val-1] == -100