Program SymProd

This program constructs spatial and spin adapted configuration state functions. In a photoionization calculation it is used to construct the wave functions for the inital (unionized) state and for the target (ionized) state coupled to the continuum electron.

Input data records

  1. iumatrep, iuout
  2. iprnfg
  3. Multiread data record:
    1. norbg
      For i = 1 to norbg
      1. norbgdeg(i)
        For j = 1 to norbgdeg(i)
        1. OrbNum(j, i), OrbType(j, i), OrbSym(j, i)
  4. OrbOcc(1:norbg)
  5. ContSym
  6. TotalSym
  7. SDGN
  8. TargSym
  9. SDGNTarg
  10. InitSym
  11. If InitSym not equal to ' ' then
    SDGNInit
  12. If InitSym not equal to ' ' then
    OrbOccInit(1:norbg)

Definition of the input variables

iumatrep
input unit with matrix representations of the irreducible representations of the point group of the molecule.
iuout
output unit with the specifications of the computed space and spin adapted symmetry functions.
iprnfg
integer print flag.
norbg
integer number of orbital groups. Each group is either a single non-degenerate orbital or a set of degenerate orbitals.
norbgdeg(i)
integer, the degree of degeneracy of this group of orbitals. This is = 1 if this group is a single non-degenerate orbital.
OrbNum(j, i)
integer index for the orbital in the full list of orbitals where each degenerate component is present.
OrbType(j, i)
integer symmetry type number in the full list of symmetry types including all degenerate components.
OrbSym(j, i)
character string (LEN = 7) with the full symmetry name including including the symmetry type and component number.
OrbOcc(1:norbg)
integer vector containing the occupation of each orbital group in the target state (i. e. the ion state in photoionization of a neutral molecule).
ContSym
character string (LEN = 5) containing the symmetry type (i. e. the irreducible representation) of the continuum electron.
TotalSym
character string (LEN = 5) containing the symmetry type (i. e. the irreducible representation) of the total scattering state including the target and the continuum electron.
SDGN
integer, spin degeneracy of the total scattering state (1 for singlet, 2 for doublet, etc.).
TargSym
character string (LEN = 5) containing the symmetry type (i. e. the irreducible representation) of the target state.
SDGNTarg
integer, spin degeneracy of the total target state (1 for singlet, 2 for doublet, etc.).
InitSym
character string (LEN = 5) containing the symmetry type (i. e. the irreducible representation) of the initial unionized state. If this character string is blank then the program will not construct the configuration state function of the initial state.
SDGNInit
integer, spin degeneracy of the initial state (1 for singlet, 2 for doublet, etc.).
OrbOccInit(1:norbg)
integer vector containing the occupation of each orbital group in the initial state.