case.and (e.g. Ni22pPN.and) is input file for and.case script which calculates the spectral intensities for the ground state (or a few excited states) computed at step.1. The code reads the ground-state vector (|g>) in EX_State.dat file, and excites it with x-ray transition operator (defined in case.ham or case.res). This case.and input file defines configuration energies of the Hamiltonian, thus largely overlaps with caseGS.and file. For most cases, just copy the caseGS.and file and add configuration energies for the configurations describing final states (and intermediate states for second-order processes) with a core hole.

Configuration diagonal energies (Coulomb energy Udd, charge-transfer energy Δ + core-hole potential Udc)
For configurations defined in case.ham, we define diagonal energies (which should depend only on the electron filling in the configurations). For Coulomb energy (isotropic part) Udd and charge-transfer energy Δ, see the caseGS.and. For the configurations with a core hole (e.g. configurations in the final states for core-level XPS or XAS, or in the intermediate states for RIXS), the isotropic part of the core-valence interaction (often called core-hole potential Udc) needs to be taken into account. Conventionally (though not mandatory), the energies are measured from the one of the configuration with formal electron filling (i.e. |dn> and |cdn> for with/without a core-hole). The energies of the configurations are parameterized by Δ, Udd, Udc. The energies are automatically filled with prep_xspec –I (write all parameter files from scratch).

case.and for XPS (or XAS)

            ==========     Input for Ander     ==========
    DLT  Uvv  Ucv (eV)  : Charge-transfer energy, Coulomb energy, Core-hole potential (not used in the ground-state calculation)
   -0.2250 6.5 7.8  
    CF-factors    / Mix-factors (for D-L and OP) : multiplication  factor for the crystal-field and hybridization interaction  
    1   1.00           1  1.00
    Basis series (2*Mj)   Emitted electron in PE_Shell (EL1-EL2) : Mj_basis will be given by prep_xspec (indexes of 2Mj block of target initial states). 
          Mj_basis                   0  0


    nconf : number of configurations 
      8
    average energy ( DLT,UVV,UCV )   shift(eV) : configuration diagonal energies
    1  0.0  0.0  0.0                   0.0  d8
    2  1.0  0.0  0.0                   0.0  d9L
    3  2.0  1.0  0.0                   0.0  d10L2
    4  2.0  1.0  0.0                   0.0  d10LL
    5  0.0  0.0  0.0                   0.0  cd8
    6  1.0  0.0  1.0                   0.0  cd9L
    7  2.0  1.0  2.0                   0.0  cd10L2
    8  2.0  1.0  2.0                   0.0  cd10LL


    mode /0,-1(GS);1(XPS,XAS);2(RXES,NXES);3(RPES,NPES)/ Pol./ Lifetime
      1  0  Ex_state      : the last one (Ex_State) will be filled by prep_xspec (indexes of initial states ("iex" in prep_xspec)


    ground               energy level   iteration   GS-Character(0/1) : choose configuration and mixing paths to be included in practical ground state calculation 
     4  1 2 3 4             0            150              1
     mix / mix type               reduction : reduction factor for mixing (hybridization) paths
      3   2 1 3 2 4 2            1.0 1.0 1.0
           1   1   1
     reduction (S-O,Uvv,Ucv,Hmf)
     1.0 1.0 1.0 1.0

    final1               energy level   iteration
     4  5 6 7 8                0           200
     mix / mix type               reduction
      3  6 5 7 6 8 6             1.0 1.0 1.0
          1   1   1
     c.i.                         reduction
     0                               1.00
     excite ( Va for RIPES)       reduction : path for x-ray excitations between final and initial configurations <f|T|g> 
     4  5 1 6 2 7 3 8 4              1.00
     reduction (S-O,Uvv,Ucv,Hmf)
     1.0 1.0 1.0 1.0

     photon1 (Ckq)           photon2 (Ckq)
     1  0 0                  3  1 -1  1 0  1 1

Only for Anderson impurity model

===========   Input for Valence and Conduction Band f90   ============
##### Valence (below Fermi level for metal)
  Band Shape(1:Data,2:Rectangle,3:Semiellipse,0:Omit(Delete follows))
     1
  Descritization (1:Liner, 2:Two-step, 3:c-Ratio) for (0:Debug, 1:Ins, 2:Mtl)
     1  2
  NWtot, Wtot, c-Ratio( or W1), NW1, : Valence band levels for Band Shape 2-4
   8  3.0  1.2  5
  No of Valence Band kinds
     4
  Total Density for Bands (T1+T2 should be 2.0 for Spin_Dep_Ander) for BS 2-4
     1.0 1.0 1.0 1.0
  Grouping Levels for conf. with two or more Valence holes
  (0:ungrouping, or No_Group (grouping unit, No of Unit))
     0  or 3  1 N1 2 N2 3 N3(N3 is ignored)
##### Conduction (above Fermi level for metal)
  Band Shape(1:Data,2:Rectangle,3:Semiellipse,0:Omit(Delete follows))
     0
  Descritization (1:Liner, 2:Two-step, 3:c-Ratio) for (0:Debug, 1:Ins, 2:Mtl)
     1  2
  NWtot, Wtot, c-Ratio( or W1), NW1, : Valence band levels for Band Shape 2-4
   8  3.0  1.2  5
  No of Valence Band kinds
     4
  Total Density for Bands (T1+T2 should be 2.0 for Spin_Dep_Ander) for BS 2-4
     1.0 1.0 1.0 1.0
  Grouping Levels for conf. with two or more Valence holes
  (0:ungrouping, or No_Group (grouping unit, No of Unit))
     0  or 3  1 N1 2 N2 3 N3(N3 is ignored)
========================   end of input   ============================