try to fix possible memory leak in libxc (pyscf#189)

* try to fix possible memory leak in libxc * unchange example * unchange example * Update libxc.py
bytedance · Jul 28, 2024 · 8fdfaa8 · 8fdfaa8
1 parent cb3bad4
commit 8fdfaa8
Showing 1 changed file with 2 additions and 4 deletions.
diff --git 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)