lint

sunqm · Dec 17, 2024 · a289557 · a289557
1 parent b4e71e4
commit a289557
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/pyscf/pbc/df/ft_ao.py b/pyscf/pbc/df/ft_ao.py
@@ -694,12 +694,12 @@ def get_ovlp_mask(self, cutoff=None):
         drj = cell_exps[:,None]/aij * dr
         li = cell_l[:,None]
         lj = supmol_l[None,:]
-        odd_l = ls % 2 == 1
         fac_dri = (li * .5/aij + dri**2) ** (li*.5)
         fac_drj = (lj * .5/aij + drj**2) ** (lj*.5)
         fl = 2*np.pi/vol * (dr/theta[:,None,None,:]) + 1.
-        ovlp = (norm[:,None]*norm * np.pi**1.5 * aij**-1.5 *
-                cp.exp(-theta*dr**2) * fac_dri * fac_drj * fl)
+        ovlp = ((cell_cs[:,None]*((2*li+1)/(4*np.pi))**.5) *
+                (supmol_cs*((2*lj+1)/(4*np.pi))**.5) * (np.pi/aij)**1.5 *
+                np.exp(-theta*dr**2) * fac_dri * fac_drj * fl)
         return ovlp > cutoff
 
     @staticmethod