Commit c7b59a69 authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix in LO correction for number of core states and valence electrons in inpgen

parent b01541f6
......@@ -670,8 +670,8 @@ c in s and p states equal occupation of up and down states
nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)
IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n)+1
IF (atoms%llo(i,n) > 0) atoms%ncst(n) = atoms%ncst(n)+2
ELSE IF (enpara%ello0(i,n,1).GE.
& enpara%el0(atoms%llo(i,n),n,1)) THEN
ELSE IF (enpara%qn_ello(i,n,1).GE.
& enpara%qn_el(atoms%llo(i,n),n,1)) THEN
nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n)
IF (atoms%llo(i,n) == 0) atoms%ncst(n) = atoms%ncst(n)+1
IF (atoms%llo(i,n) > 0) atoms%ncst(n) = atoms%ncst(n)+2
......
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