Commit dabef5e2 authored by Gregor Michalicek's avatar Gregor Michalicek

Bugfix for input file generation with LOs

parent 1eeae587
......@@ -649,9 +649,9 @@ c in s and p states equal occupation of up and down states
IF (atoms%nlo(n) /= 0) THEN ! check for local orbitals
DO i = 1, atoms%nlo(n)
enpara%ello0(i,n,:) = REAL(lonqn(i,n))
IF (lonqn(i,n) == NINT(enpara%el0(atoms%llo(i,n),n,1))) THEN ! increase qn
enpara%el0(atoms%llo(i,n),n,:) =
& enpara%el0(atoms%llo(i,n),n,1) + 1 ! in LAPW's by 1
IF (lonqn(i,n) == enpara%qn_el(atoms%llo(i,n),n,1)) THEN ! increase qn
enpara%qn_el(atoms%llo(i,n),n,:) =
& enpara%qn_el(atoms%llo(i,n),n,1) + 1 ! in LAPW's by 1
ENDIF
ENDDO
ENDIF
......
Markdown is supported
0% or
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment