Commit 3353f1c7 authored by Daniel Wortmann's avatar Daniel Wortmann

Bugfix in franza, separation of hamiltonian in sym/nonsym part was broken

parent 1602c16b
......@@ -113,11 +113,11 @@ CONTAINS
IF ((matind(i,1).NE.matind(i,2)).AND.(matind(j,1).NE.matind(j,2))) THEN
j2=j2+1
IF (l_real) THEN
aa_r(j2)=hamOvlp%a_r(i1)-hamOvlp%a_r(j1)
bb_r(j2)=hamOvlp%b_r(i1)-hamOvlp%b_r(j1)
hamOvlp%a_r(j2)=hamOvlp%a_r(i1)-hamOvlp%a_r(j1)
hamOvlp%b_r(j2)=hamOvlp%b_r(i1)-hamOvlp%b_r(j1)
ELSE
aa_c(j2)=hamOvlp%a_c(i1)-hamOvlp%a_c(j1)
bb_c(j2)=hamOvlp%b_c(i1)-hamOvlp%b_c(j1)
hamOvlp%a_c(j2)=hamOvlp%a_c(i1)-hamOvlp%a_c(j1)
hamOvlp%b_c(j2)=hamOvlp%b_c(i1)-hamOvlp%b_c(j1)
END IF
ENDIF
ENDDO
......
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