Bug fix tapering function for HFX LR (cp2k#3300)

hfp · Mar 4, 2024 · dd7ddc2 · dd7ddc2
1 parent 8b9dca2
commit dd7ddc2
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/src/qs_tddfpt2_operators.F b/src/qs_tddfpt2_operators.F
@@ -824,7 +824,7 @@ SUBROUTINE tddfpt_apply_hfxlr_kernel(qs_env, sub_env, rcut, hfx_scale, work, X,
                gabr = 1._dp/dr
             ELSE
                r = dr - (rcut - rsmooth)
-               xr = r/rsmooth
+               xr = 0.5_dp*r/rsmooth
                fcut = 6._dp*xr**5 - 15._dp*xr**4 + 10._dp*xr**3
                gabr = fcut/dr
             END IF