Better overflow protection in csf_solver (#124)

MatthewRHermes · Sep 18, 2024 · b044b7c · b044b7c
1 parent eb17fdf
commit b044b7c
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/my_pyscf/fci/csf.py b/my_pyscf/fci/csf.py
@@ -98,7 +98,7 @@ def make_hdiag_csf (h1e, eri, norb, nelec, transformer, hdiag_det=None, max_memo
         # calculation.
         mem_remaining = max_memory - lib.current_memory ()[0]
         safety_factor = 1.2
-        nfloats = nconf*ndet*ndet + det_addr.size
+        nfloats = float(nconf)*ndet*ndet + float(det_addr.size)
         mem_floats = nfloats * np.dtype (float).itemsize / 1e6
         mem_ints = det_addr.dtype.itemsize * det_addr.size * 3 / 1e6
         mem = safety_factor * (mem_floats + mem_ints)