
BORNCROS calculates the Born correction for the elastic and
excitation cross sections, sums cross sections of different total
symmetries, adds up the total cross section and Born correction.

     Input                         namelist BELXS
                                   LUXSN (optional)
     Output                        LUXSN (optional)
                                   LUXSNO, BORNEL
***********************************************************************
This program works for non-linear polyatomics (symmetric top and 
asymmetric top with a parameter of asymmetry close to 1) and diatomics.
This program might NOT WORK for linear molecules!!!!

ATTENTION: BORNCROS reads the cross sections in format 7D16.8.
If your cross sections have a different format, you need to adjust 
the formatting lines with the mark 950 !  
********************************************************************** 
BELXS = input namelist 

 SWBORN  I    1           1     [0|1]
     ! switch to calculate Born correction
        (1) calculate Born correction - default
        (0) do not calculate
 
 SW      I    1           0     [0|1]
     ! switch for the elastic/excitation Born correction
        (0) calculate elastic Born correction - default
        (1) calculate excitation Born correction 
 
 LH      I    1                 [1:]
     ! number of partial waves explicitly included in calculations.

 DTM     R    1      DTM(SW)    [:]
     ! dipole/transition moment in au.              
      SW=0 - dominant component of the ground state dipole moment in au
      SW=1 - transition moments in au. 

 BROT    R    1     BROT(SW)    [:]
     ! rotational constants (cm**-1)/excitation energy (eV).   
      SW=0 - dominant component of the rotational constants in cm**-1
      SW=1 - excitation energy in eV.

 ESTEP   R    1       0.025     [:]
     ! scattering energies increment in eV.

 NESCAT  R    1         400     [:]
     ! number of scattering energies.

 BORNEL  I    1           1     [1:]
     ! logical unit for output of Born correction. 

 SWCS    I    1           1     [0|1]
     ! switch to add Born correction to the total cross section
        (1) add Born correction - default
        (0) do not add

 LUXSN   I    1           57    [:]
    ! logical unit for summed cross sections without Born correction

 LUXSNO  I    1           77    [:]
    ! logical unit for summed cross sections with Born correction

 SWX     I    1            4    [4:]
    ! column number in LUXSN, holding cross section requiring correction 
      4 - elastic cross section.

 NC      I    1            9    [:]
    ! number of columns in  LUXSN

 IWRITE  I    1            6    [1:]    
    ! logical unit for printed output

 NAME    C   60
    ! title for any output

 SWSUM   I    1            0    [0|1]
    ! switch to sum cross sections of different total symmetries
        (1) sum cross sections 
        (0) do not sum - default

 NSYM    I    1                 [:]
    ! number of cross sections of different total symmetries
      (number of units NFTX)

 NFTX    I    1           30:   [30:]
    ! logical units holding cross sections of different total 
      symmetries (fort.30,31,32,...)  DO NOT CHANGE!

 IXSN    I    1           1     [1|2]
    ! switch for units of the cross section 
      1 = Bohr**2 (default)
      2 = Angstrom**2 
 
 ESTART  R    1           0.01    []
    ! starting energy point of the grid.

 NTARG   I    1           1     []
    ! Number of target states default = 1

 QMOLN   L    1           .FALSE. []
    ! Controls QEC specific outputs - largely to named files.

 ALL CROSS SECTIONS ARE in Bohr**2 or Angstrom**2 depending on IXSN, ENERGIES ARE in EV

 If the dominant component of the dipole moment is z-component, then 
 we use zz-component of rotational constants (max value)

 CORRECT 
    ! Born correction (in Bohr**2)


All examples are for general information only. Check documentation
for your specific case.
#####################################################################
EXAMPLE 1: Sum cross sections of different total symmetries,
calculate Born corrections and add them to the total cross sections.
#####################################################################
cp cros1d.dat fort.30
cp cros1p.dat fort.31
cp cros1sm.dat fort.32
cp cros1sp.dat fort.33
cp cros3d.dat fort.34
cp cros3p.dat fort.35
cp cros3sm.dat fort.36
cp cros3sp.dat fort.37
#
cat > born.data << EOF
 &BELXS
  NAME=' CF in Cinfv  r=2.44  Elastic Born Correction',
  LH=6, DTM=0.252043223291, BROT=1.374853955,
  SW=0, SWX=4, 
  SWSUM=1,NSYM=8, /
EOF
# 
set -x
/homes/rmat/test/bin/borncros < born.data > born.out || exit
mv fort.1 el.data
mv fort.77 cros-born.dat
mv fort.57 cros-tot.dat
#
#***********************************
cp cros-born.dat fort.57
#
cat > born.data << EOF
 &BELXS
  NAME=' CF in Cinfv  r=2.44  Excitation Born Correction 1',
  LH=6, DTM=0.0997966592319, BROT=5.65,
  SW=1, SWX=6, /
EOF
# 
set -x
/homes/rmat/test/bin/borncros < born.data > born1.out || exit
mv fort.1 exc1.data
mv fort.77 cros-born.dat
#
#******************************************
cp cros-born.dat fort.57
cat > born.data << EOF
 &BELXS
  NAME=' CF in Cinfv  r=2.44  Excitation  Born Correction 2',
  LH=6, DTM=0.908596028989, BROT=6.37,
  SW=1, SWX=7, /
EOF
# 
set -x
/homes/rmat/test/bin/borncros < born.data > born2.out || exit
mv fort.1 exc2.data
mv fort.77 cros-born.dat
#
exit

#####################################################################
EXAMPLE 2: Sum cross sections of different total symmetries (ONLY!).
#####################################################################
cp cros1d.dat fort.30
cp cros1p.dat fort.31
cp cros1sm.dat fort.32
cp cros1sp.dat fort.33
cp cros3d.dat fort.34
cp cros3p.dat fort.35
cp cros3sm.dat fort.36
cp cros3sp.dat fort.37
#
cat > born.data << EOF
 &BELXS
  NAME=' CF in Cinfv  r=2.44  Summed cross section ',
  SWBORN=0, SWCS=0,
  SWSUM=1, NSYM=8, /
EOF
# 
set -x
/homes/rmat/test/bin/borncros < born.data > born.out || exit
mv fort.57 cros-tot.dat
#
exit

##################################################################
