[Wien] hubbard Us on two orbitals at the same atom

[Bin Shao]

Dear all,

I intend to apply Us on two orbitals at the same atom, so how to set input
files (case.inorb and case.indm)

case.inorb
---------------------------------------------------------------------------------------------------------------------
  1  2  0                     nmod, natorb, ipr
PRATT  1.0                    BROYD/PRATT, mixing
  1 2 L1 L2                        iatom nlorb, lorb
  3 2 L1 L2                        iatom nlorb, lorb
  1                              nsic 0..AFM, 1..SIC, 2..HFM
  U1_L1_atom1 0.00         U J (Ry)   Note: we recommend to use U_eff = U-J
and J=0
  U2_L2_atom1 0.00
  U1_L1_atom3 0.00         U J
  U2_L2_atom3 0.00
---------------------------------------------------------------------------------------------------------------------

case.indm
---------------------------------------------------------------------------------------------------------------------
-9.                      Emin cutoff energy
 2                       number of atoms for which density matrix is
calculated
 1  2  L1  L2   index of 1st atom, number of L's, L1
 3  2  L1  L2    dtto for 2nd atom, repeat NATOM times
 0 0           r-index, (l,s)index
----------------------------------------------------------------------------------------------------------------------

am I right?

Thank you in advanced!

Best regards,

-- 
Bin Shao, Ph.D. Candidate
College of Information Technical Science, Nankai University
94 Weijin Rd. Nankai Dist. Tianjin 300071, China
Email: bshao at mail.nankai.edu.cn
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