diff --git a/gpu4pyscf/dft/libxc.py b/gpu4pyscf/dft/libxc.py
index 55f0cb7a..a1f06fad 100644
--- a/gpu4pyscf/dft/libxc.py
+++ b/gpu4pyscf/dft/libxc.py
@@ -78,7 +78,6 @@ class _xcfun(ctypes.Structure):
     _libxc.xc_func_init.argtypes = (_xc_func_p, ctypes.c_int, ctypes.c_int)
     _libxc.xc_func_end.argtypes = (_xc_func_p, )
     _libxc.xc_func_free.argtypes = (_xc_func_p, )
-    _libxc.xc_func_alloc()
 
 class XCfun:
     def __init__(self, xc, spin):
@@ -100,9 +99,8 @@ def __init__(self, xc, spin):
     def __del__(self):
         if self.xc_func is None:
             return
-        # TODO: deallocate xc func
-        #_libxc.xc_func_end(self.xc_func)
-        #_libxc.xc_func_free(self.xc_func)
+        _libxc.xc_func_end(self.xc_func)
+        _libxc.xc_func_free(self.xc_func)
 
     def needs_laplacian(self):
         return dft.libxc.needs_laplacian(self.func_id)