Commit c7b59a69 by 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 ... @@ -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) 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)+1 IF (atoms%llo(i,n) > 0) atoms%ncst(n) = atoms%ncst(n)+2 IF (atoms%llo(i,n) > 0) atoms%ncst(n) = atoms%ncst(n)+2 ELSE IF (enpara%ello0(i,n,1).GE. ELSE IF (enpara%qn_ello(i,n,1).GE. & enpara%el0(atoms%llo(i,n),n,1)) THEN & enpara%qn_el(atoms%llo(i,n),n,1)) THEN nel = nel - 2*(2*atoms%llo(i,n)+1)*atoms%neq(n) 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)+1 IF (atoms%llo(i,n) > 0) atoms%ncst(n) = atoms%ncst(n)+2 IF (atoms%llo(i,n) > 0) atoms%ncst(n) = atoms%ncst(n)+2 ... ...
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