cat <<eoi >inp.dat # # input file for test19 # # electron scattering from CH4 using only local potential # LMax 20 # maximum l to be used for wave functions LMaxA 12 # maximum l included at large r MMax 3 # maximum m about unique axes at high l RMax 8.5 # maximum R in inner grid EMax 50.0 # EMax, maximum asymptotic energy in eV EngForm # Energy formulas 0 2 # charge, formula type 3 # number of terms in the formulas 2.0 -1.0 1 # orbital occupation and coefficient for the K operators 2.0 -1.0 1 2.0 -1.0 1 VCorr 'PZ' AsyPol 0.25 # SwitchD, distance where switching function is down to 0.1 1 # nterm, number of terms needed to define asymptotic potential 1 # center for polarization term 1 is for C atom 1 # ittyp type of polarization term, = 1 for spherically symmetric # = 2 for reading in the full tensor 17.50 # value of the spherical polarizability 3 # icrtyp, flag to determine where r match is, 3 for second crossing # or at nearest approach 0 # ilntyp, flag to determine what matching line is used, 0 - use # l = 0 radial function as matching function FegeEng 13.0 # Energy correction (in eV) used in the fege potential LMaxK 10 # Maximum l in the K matirx ScatEng # list of scattering energies 0.1 0.5 2.0 10.0 20.0 IterMax -1 Convert '$pe/tests/test19.g03' 'g03' GetBlms ExpOrb GetPot ScatContSym 'A1' # Scattering symmetry Scat # ScatContSym 'A2' # Scattering symmetry Scat # ScatContSym 'E' # Scattering symmetry Scat # ScatContSym 'T1' # Scattering symmetry Scat # ScatContSym 'T2' # Scattering symmetry Scat TotalCrossSection eoi