Commit f12628cd authored by Henning Janssen's avatar Henning Janssen

First version of offdiagonal LDA+U hamitonian setup

parent 736e4f57
...@@ -10,7 +10,7 @@ MODULE m_uham ...@@ -10,7 +10,7 @@ MODULE m_uham
! For details see Eq.(21) of Shick et al. PRB 60, 10765 (1999) | ! For details see Eq.(21) of Shick et al. PRB 60, 10765 (1999) |
! Sets up the LDA + U Hamilton matrix with eigenvalues in the | ! Sets up the LDA + U Hamilton matrix with eigenvalues in the |
! diagonal: | ! diagonal: |
! s --- *s,j' s,j .. *s,j' s,j s s | ! s --- *s,j' s,j .. *s,j' s,j s s |
! H = > [ A A + <u|u> B B ] V + d e | ! H = > [ A A + <u|u> B B ] V + d e |
! j',j -- m,m' l,m' l,m l,m' l,m m,m' j,j' j | ! j',j -- m,m' l,m' l,m l,m' l,m m,m' j,j' j |
! | ! |
......
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