diff --git a/inpgen/atom_input.f b/inpgen/atom_input.f index 9f0a1181922181bf726ce7452c7b199a0f54248c..2c0487c6a9596918f0f0fd8fcb2c79e4510ccb88 100644 --- a/inpgen/atom_input.f +++ b/inpgen/atom_input.f @@ -494,7 +494,9 @@ c the total spin is maximized ELSE up = coreocc(i,n) dn = 0 - END IF + END IF + upreal=up + dnreal=dn c in s and p states equal occupation of up and down states