Line #  Format  Variable  Description 
=====  ========  ==========  ======================================================== 
1  9A8  DUMTTL  Title line for the input file 
2  I5, F10.5  NSDAT  Number of shells of atoms included in the following data (not all of the shells need to be used by the calculation). 
SCALE  Length unit (in atomic units, AU) in which the coordinates x, y, z are given  
3  2I5  IAXIS  Order of the rotation axis along the zdirection 
MIR 
Specify if there is a mirror plane, the choices are


4  2I5  NATOMI(I)  Total number of atoms in shell I (I runs from 1 to NSDAT) 
NRI(I)  Number of inequivalent atoms in shell I (i.e. those not related by symmetry). This equals the number of groups of symmetryrelated atoms in the shell.  
5  2I5, 4F10.5  IDI(I,J)  The identity index of atom J (J runs from 1 to NATOMI(I)) in shell I. If IDI(I,J) = 1, the first set of phaseshifts read by the program is used for atom (I,J); if IDI(I,J) = 2, the second set is used, and so on. 
IDEGI(I,J)  The degeneracy of atom (I,J) under rotation, i.e. the number of atoms (including itself) to which atom (I,J) is related through IAXISfold rotations. Note that atoms must be entered in the order generated by the axis of rotation, followed by the mirrorrelated set (if any). The latter have the same value of IDEGI as the former, but must have a negative sign.  
ANORM(I,J)  The squareroot of the total degeneracy of atom (I,J) under rotation and mirror reflection (if any). (ANORM(I,J))^{2} is the number of atoms in the symmertryrelated set to which atom (I,J) belongs.  
X(I,J), Y(I,J), Z(I,J) 
The Cartesian coordinates (in units of SCALE; see above) of atom (I,J)  
!!!!!!!  !!!!!!!  NOTE  Give line 5 for each of the NATOMI(I) atoms in shell I. Then give line 4 for the next shell, followed by a new line for 5 for each atom in that new shell, and so on for all of the NSDAT shells. 
6  18A4  JTITLE  Title line identifying a given set of phaseshifts 
7  I5  IM 
Specify where to obtain the imaginary parts of the scattering phase shifts, choices are

8  I5  NEM(IDD)  Number of energies for which the phaseshifts for atom type IDD are tabulated 
9 (a)  7E12.5  EM(I,IDD)  The Ith energy (in Hartrees) in the energymesh on which the phaseshifts of atom type IDD are tabulated. I runs from 1 to NEM(IDD). The program is hardcoded to accept up to 200 energies. 
FLR(I,J,IDD), J = 1, LMAX+1 
The real part of the phaseshift for atom type IDD, energy EM(I,IDD) and angular momentum Jl. Note that FLR must be a continuous function of energy; no jumps of pi are permissible. The program is hardcoded to accept values for up to 200 energy positions with up to 5 phase shifts (LMAX=4) for each energy.  
9 (b)  7E12.5  EM(I,IDD)  Repeat input of the Ith energy (in Hartrees) used to verify that the energy is the same for the imaginary part as for the real part. 
FLI(I,J,IDD), J = 1, LMAX+1 
The imaginary part of the phaseshift for atom type IDD, energy EM(I,IDD) and angular momentum Jl. Note that FLI must be a continuous function of energy; no jumps of pi are permissible.  
!!!!!!!  !!!!!!!  NOTE  Give line 9 (a) (and its paired line 9 (b), if required) for each energy in the table, i.e. for I = 1, NEM(IDD). Give line 9 (b) only if IM = 0; i.e. if IM = 0, then for each line 9 (a) there must be a corresponding line 9 (b) immediately following, otherwise there should only be a line 9 (a). Then, for the first atom type (IDD = 1, corresponding to the central atom), give also lines 10 through 12. 
10  I5  NMAT  The number of energies for which the matrix elements are tabulated. 
11  2E12.5  EMAT(I)  The Ith energy (in Hartrees) in the energymesh on which the matrix elements are tabulated. I runs from 1 to NMAT. 
FMATP(I)  The square modulus of the matrix element at energy EMAT(I) for the L+1 emission state (FMATPlus). This is the only matrix element for an sstate excitation emitting into a pstate. For a pstate excitation, this is the matrix element for the dstate emission channel.  
12  2E12.5  EMAT(I)  Repeat input of the Ith energy (in Hartrees). 
FMATM(I)  The square modulus of the matrix element at energy EMAT(I) for the L1 emission state (FMATMinus). Do not give this line for an sstate excitation. For a pstate excitation, this is the matrix element for the sstate emission channel.  
!!!!!!!  !!!!!!!  NOTE  Give lines 10 through 12 only once for the first atom type (IDD = 1, the central excited atom). Give line 11 for each energy in the table, i.e. for I = 1, NMAT. Then, if LCORE = 1, give line 12 for each energy in the table. Following the end of the matrix elements (either lines 11 or 12, depending on LCORE) give all the data in lines 6 to 9 for the next atom type, and then all the data in lines 6 to 9 for the atom type after that, and so on for all the NID atom types. 