Update deep_eval.py

Author: iProzd

deepmd/pt/infer/deep_eval.py

@@ -397,9 +397,9 @@ def _get_request_defs(self, atomic: bool) -> list[OutputVariableDef]:
             The requested output definitions.
         """
         if atomic:
-            return list(self.output_def.var_defs.values())
+            output_defs = list(self.output_def.var_defs.values())
         else:
-            return [
+            output_defs = [
                 x
                 for x in self.output_def.var_defs.values()
                 if x.category
@@ -411,6 +411,13 @@ def _get_request_defs(self, atomic: bool) -> list[OutputVariableDef]:
                     OutputVariableCategory.DERV_R_DERV_R,
                 )
             ]
+        if not self.get_has_hessian():
+            output_defs = [
+                x
+                for x in output_defs
+                if x.category != OutputVariableCategory.DERV_R_DERV_R
+            ]
+        return output_defs
 
     def _eval_func(self, inner_func: Callable, numb_test: int, natoms: int) -> Callable:
         """Wrapper method with auto batch size.