#
#################################################################### test21.job
# C-shell script for C6F3H3, G94 test various d3h orientations
echo "test21 - C6F3H3, G94 test various d3h orientations"
#
set ver = s # version
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
AddData
 LMax   25     # maximum l to be used for wave functions
 LMaxI  50     # maximum l value used to determine numerical angular grids
 LMaxA  15     # maximum l included at large r
 LMax2  50     # 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   10.5    # maximum R in inner grid
 EMax  60.0    # EMax, maximum asymptotic energy in eV
  EngForm  0 0 # Energy formulas
  PCutRd  1.0e-8  # cutoff factor used in the radial grids
  VCorr 'PZ'
 ScatEng 1 30.0      # list of scattering energies
 FegeEng 0.35   # Energy correction used in the fege potential
 ScatContSym 'A1PP'  # Scattering symmetry
 LMaxK   10    # Maximum l in the K matirx
 IterMax  15    # Maximum Number of iterations
 GrnType  0     # type of Green function (0 -> K matrix, 1 -> T matrix)
 CnvgKMat 1.0e-6 # Convergence of the K matrix
 NIntReg  40    # 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
eoi
#
echo "Do calculation for D3hzy orientation"
#
AddData
 PtGrp  'D3hzy'  # point group to use
 DoSym  'yes'   # compute the blms
eoi
Convert $pdt/test21.g94 g94
GetBlms
mv fort.40 fort.40yes
mv fort.43 fort.43yes
AddData
 PtGrp  'D3hzy'  # point group to use
 DoSym  'no'   # compute the blms
eoi
GetBlms
echo "Difference on fort.40"
diff fort.40 fort.40yes
echo "Difference on fort.43"
diff fort.43 fort.43yes
#
ExpOrb
GetPot
Scat
date
time
#
echo "Do calculation for D3hzx orientation"
#
AddData
 PtGrp  'D3hzx'  # point group to use
 DoSym  'yes'   # compute the blms
eoi
Convert $pdt/test21.g94 g94
GetBlms
mv fort.40 fort.40yes
mv fort.43 fort.43yes
AddData
 PtGrp  'D3hzx'  # point group to use
 DoSym  'no'   # compute the blms
 RotateForm
 1      # rotate so that abelian subgroup is the usual C2v
 3 90.
  0.0 0.0 0.0 # do not translate
 End
eoi
GetBlms
echo "Difference on fort.40"
diff fort.40 fort.40yes
echo "Difference on fort.43"
diff fort.43 fort.43yes
#
ExpOrb
echo "Rotated geometry (fort.51)"
cat fort.51
#
GetPot
Scat
date
time
#
echo "Do calculation for D3hxz orientation"
#
AddData
 PtGrp  'D3hxz'  # point group to use
 DoSym  'no'   # compute the blms
 RotateForm
 2      # rotate so that abelian subgroup is the usual C2v
 1 90.
 3 90.
  0.0 0.0 0.0 # do not translate
 End
eoi
Convert $pdt/test21.g94 g94
GetBlms
ExpOrb
echo "Rotated geometry (fort.51)"
cat fort.51
#
GetPot
Scat
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit