# # input file for test15 # # CH4, T2^-1 photoionization # TestOut LMax 15 # maximum l to be used for wave functions EMax 50.0 # EMax, maximum asymptotic energy in eV FegeEng 13.0 # Energy correction (in eV) used in the fege potential ScatEng 0.1 5.8 15.8 25.8 # list of scattering energies InitSym 'A1' # Initial state symmetry InitSpinDeg 1 # Initial state spin degeneracy OrbOccInit 2 2 6 # Orbital occupation of initial state OrbOcc 2 2 5 # occupation of the orbital groups of target SpinDeg 1 # Spin degeneracy of the total scattering state (=1 singlet) TargSym 'T2' # Symmetry of the target state TargSpinDeg 2 # Target spin degeneracy IPot 14.2 # ionization potentail Convert '$pt/test15.g03' 'gaussian' GetBlms ExpOrb FileName 'MatrixElements' 'test15T2T1.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'T1' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon GetCro 'test15T2T1.idy' # FileName 'MatrixElements' 'test15T2T2.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'T2' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon 0.1 PhIonN 5.8 10.0 3 GetCro 'test15T2T2.idy' # FileName 'MatrixElements' 'test15T2E.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'E' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon 0.1 5.8 15.8 25.8 GetCro 'test15T2E.idy' # FileName 'MatrixElements' 'test15T2A1.idy' 'REWIND' ScatSym 'T2' # Scattering symmetry of total final state ScatContSym 'A1' # Scattering symmetry of continuum electron GenFormPhIon DipoleOp GetPot PhIon 0.1 5.8 15.8 25.8 GetCro 'test15T2A1.idy' # # CatFiles '$po/test15.idy' 'test15T2A1.idy' 'test15T2E.idy' 'test15T2T2.idy' 'test15T2T1.idy' GetCro '$po/test15.idy' FileName 'DumpOut' '$po/test15dumpidy.dat' DumpIdy '$po/test15.idy' 5.8 FileName 'DumpOut' '$po/test15dumpidyall.dat' DumpIdyAll '$po/test15.idy' #