#
#################################################################### test02.job
# C-shell script to do CH4 scattering calculation using a slater target and
# only l = 6
echo "test02 - CH4 using slater target"
#
set ver = s # version
#
# $pdc/comp.job $ver >& $TMPPRG/comp$ver.out || exit 1
#
date
time
#
setenv wrkdir tst$$
#
source $pdc/SetUp.com
#
AddData
 PtGrp  'Td'   # point group to use
 DoSym  'yes'  # compute the blms
 LMax    6     # maximum l to be used for wave functions
 LMaxI  12     # maximum l value used to determine numerical angular grids
 LMaxA   6     # maximum l included at large r
 LMax2  12     # 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
 EngForm 0 0  # Energy formulas
 OrbDegn
   3
  1 1 3
 End
 PCutRd  1.0e-8  # cutoff factor used in the radial grids
 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
 End
 ScatEng 1 0.5      # list of scattering energies
 FegeEng 0.477398   # Energy correction used in the fege potential
 ScatContSym 'A1'  # Scattering symmetry
 LMaxK   6     # 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  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
eoi
#
GetBlms
#
# molecular geometry
cat <<eoi >fort.51
 'CH4, single center slater wave function'
    5
       .000000     .000000     .000000
      1.19280566    1.19280566    1.19280566
     -1.19280566   -1.19280566    1.19280566
      1.19280566   -1.19280566   -1.19280566
     -1.19280566    1.19280566   -1.19280566
      6.    1.    1.    1.    1.
eoi
time
date
# put the grid in fort.54
$pde/ver$ver/GenGrid.exe <<eoi || exit 1
  51  - # iugeom, output unit for geomitry information
   0  - # iuorb, output unit for orbital information
  54    # iugrd, radial grid
  RMax     # RMAx, the end of the grid
  30.0  - # HFacGauss, point density in the region of the nuclei
 120.0    # HFacWave, point density in the asymptotic region
  EMax    # EMax, maximum asymptotic energy in eV
  20.0    # effective gaussian exponent at origin
eoi
$pde/ver$ver/anggct.exe <<eoi || exit 1
  LMax
  MMax
  LMaxI
  MMaxI
  LMaxA
  PCutRd
  40 42 51 54 41 62
  PrintFlag
eoi
time
date
# define slater target
$pde/ver$ver/scslat.exe <<eoi || exit 1
 41 54 62 55 0
    3
  'A1    1'  'A1    1' 'T2    1'
   12   12   19
    0    1    0
    1    1    2    4    4    9    7    9    9    9    9    9
    0    0    0    0    0    0    3    3    4    4    6    6
    0    0    0    0    0    0    2    2    0    4    0    4
    1    1    1    1    1    1   -1   -1    1    1    1    1
    9.4995        5.4180        1.6600        1.9945        3.0048
    3.8720        3.2420        3.8720        3.8720        3.8720
    3.8720        3.8720
    0.070885      0.932746      0.020821     -0.005874     -0.008313
   -0.000932      0.002808     -0.002237     -0.000162     -0.000137
    0.000037     -0.000099
    0.007608     -0.213263      0.803206      0.161959      0.013215
    0.064246      0.132994      0.023528     -0.050038     -0.042290
    0.011683     -0.030909
    2    3    4    9    4    4    9    7    9    7    9    9    9    9
    9    9    9    9    9
    1    1    1    1    2    2    2    3    3    3    3    4    4    5
    5    5    6    6    6
    1    1    1    1    1    1    1    1    1    3    3    1    3    1
    3    5    1    3    5
    1    1    1    1   -1   -1   -1    1    1    1    1   -1   -1    1
    1    1   -1   -1   -1
    1.4140        2.9518        2.8940        3.8720        2.4050
    2.0600        3.8720        3.0650        3.8720        3.0650
    3.8720        3.8720        3.8720        3.8720        3.8720
    3.8720        3.8720        3.8720        3.8720
    1.314057     -0.151213     -0.246113     -0.001614     -0.075392
    0.262955      0.089408      0.040360      0.019747     -0.052107
   -0.025491     -0.032952      0.087183     -0.040222     -0.037435
   -0.022117     -0.015492      0.008022     -0.020810
eoi
#
GetPot
Scat
#
date
time
#
rm *
cd ..
rmdir $wrkdir
exit