#
#################################################################### test18.job
# C-shell script for ch4 photoionization using G90 output for orbitals
echo "test18 - CH4, G90 output, T2^-1 photoionization"
#
set ver = s # version
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
# Do gaussian 90 calculation to obtain SCF orbitals
# g90 <<eoi >test18.g90
# %MEM=2000000
## rhf/6-31G scf=direct pop=full test Gfinput
#
#CH4, very small BASIS.
#
#0 1
#C
#H 1 R
#H 1 R 2 T
#H 1 R 2 T 3 T  1
#H 1 R 2 T 3 T -1
#
#R 1.083346
#T 109.47122
#
#eoi
#
AddData
 PtGrp  'Td'       # point group to use
 DoSym  'yes'      # compute the blms
 LMax   15         # maximum l to be used for wave functions
 LMaxI  30         # maximum l value used to determine numerical angular grids
 LMaxA  12         # maximum l included at large r
 LMax2  30         # maximum l to be used for potentials
 PrintFlag 0       # no extra printing
 MMax   -1         # maximum m to use (-1 means use LMax)
 MMaxI  -1         # maximum m to use in angular integrations (-1 means us LMaxI)
 ECenter  0.0 0.0 0.0 # center for exapnding about
 RMax   8.5        # maximum R in inner grid
 EMax  50.0        # EMax, maximum asymptotic energy in eV
 PCutRd  1.0e-8    # cutoff factor used in the radial grids
 ScatEng 4 0.1 5.8 15.8 25.8    # list of scattering energies
 FegeEng 0.477398  # Energy correction used in the fege potential
 InitSym 'A1'      # Initial state symmetry
 InitSpinDeg 1     # Initial state spin degeneracy
 OrbOccInit 2 2 6  # Orbital occupation of initial state
 LMaxK    5        # Maximum l in the K matirx
 IterMax  15       # Maximum Number of iterations
 CnvgKMat 1.0e-6   # Convergence of the K matrix
 NIntReg  10       # Number of integration regions, number needed is controlled
                   # by the instability in the integrator
 LMaxEx   -1       # -1 implies all terms (2*LMax) alternatively one can use just
                   # LMax to save computer time
 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
eoi
#
Convert $pdt/test18.g90 g90
GetBlms
ExpOrb
#
date
time
#
rm phi*.idy
setenv SaveItStem $cwd/phiT2T1      # dynamical coefficients will be catted to phi.idy
#
AddData
 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'T1'  # Scattering symmetry of continuum electron
eoi
GenFormPhIon
DipoleOp
GetPot
PhIon
GetCro phiT2T1*.idy
#
date
time
#
setenv SaveItStem $cwd/phiT2T2      # dynamical coefficients will be catted to phi.idy
#
AddData
 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'T2'  # Scattering symmetry of continuum electron
eoi
GenFormPhIon
DipoleOp
GetPot
PhIon1 0.1
PhIonN 5.8 10.0 3
GetCro phiT2T2*.idy
#
date
time
#
setenv SaveItStem $cwd/phiT2E      # dynamical coefficients will be catted to phi.idy
#
AddData
 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'E'  # Scattering symmetry of continuum electron
eoi
GenFormPhIon
DipoleOp
GetPot
PhIonM 0.1 5.8 15.8 25.8
GetCro phiT2E*.idy
#
date
time
#
setenv SaveItStem $cwd/phiT2A1      # dynamical coefficients will be catted to phi.idy
#
AddData
 ScatSym     'T2'  # Scattering symmetry of total final state
 ScatContSym 'A1'  # Scattering symmetry of continuum electron
eoi
GenFormPhIon
DipoleOp
GetPot
PhIonM 0.1 5.8 15.8 25.8
GetCro phiT2A1*.idy
#
date
time
#
GetCro phi*.idy
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit