| 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 z-direction |
| 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 symmetry-related 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 phase-shifts 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 IAXIS-fold rotations. Note that atoms must be entered in the order generated by the axis of rotation, followed by the mirror-related set (if any). The latter have the same value of |IDEGI| as the former, but must have a negative sign. | ||
| ANORM(I,J) | The square-root 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 symmertry-related 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 phase-shifts |
| 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 phase-shifts for atom type IDD are tabulated |
| 9 (a) | 7E12.5 | EM(I,IDD) | The Ith energy (in Hartrees) in the energy-mesh on which the phase-shifts 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 phase-shift for atom type IDD, energy EM(I,IDD) and angular momentum J-l. 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 phase-shift for atom type IDD, energy EM(I,IDD) and angular momentum J-l. 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 energy-mesh 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 (FMAT-Plus). This is the only matrix element for an s-state excitation emitting into a p-state. For a p-state excitation, this is the matrix element for the d-state 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 L-1 emission state (FMAT-Minus). Do not give this line for an s-state excitation. For a p-state excitation, this is the matrix element for the s-state 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. |