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  The directory ./Surface contains the HgBr2 surface code


  Reference:

    N.B.Balabanov, B.C.Shepler, and K.A.Peterson,
    "Accurate global potential energy surface and reaction dynamics for the ground state of HgBr2",
    J.Phys.Chem.A 109, 8765 (2005).


  Fortran files:

    2gnuplot.f90           !  Makes data in relaxed triangle coordinates for use in gnuplot 
    hgbr2-check.f90        !  Test local version of HgBr2 PES after construction
    hgbr2-construct.f90    !  Reads HgBr2 data in ASCII format and puts the RKHS surface in hgbr2-pot.bin binary file
    hgbr2-hooks.f90        !  Some bridge procedures to POTLIB2001 interface
    hgbr2-plots.f90        !  Makes data in natural coordinates for use in SpyGlass
    hgbr2-potlib.f         !  interface to POTLIB2001
    hgbr2_surf_def.f90     !  Definition of parameters for HgBr2 surface
    hgbr2_surf_main.f90    !  This module contains the main evaluation code
    hgbr2_surf_plot.f90    !  Some useful functions along PES used in hgbr2-plots.f90  
    hgbr2-waals.f90        !  Makes data around van der Waals minimum


  Input Data files required by hgbr2-construct.x :

    hgbr2-oneb.dat         !  One-body Hg+2Br energy 
    brbr.diat              !  BrBr potential (includes points added by extrapolation) 
    hgbr.diat              !  HgBr potential (includes points added by extrapolation)
    hgbr2-abs.dat          !  Abstraction reaction 
    hgbr2-ins.dat          !  Insertion reaction
    hgbr2-rec.dat          !  Recombination reaction (includes those added by symmetry!)
    hgbr2-eq.txt           !  Near-Equilibrium SURFIT function


  Other input data:

    hgbr2-eq.dat           !  Near-Equlibrium data for SURFIT (symmetry unique only!)
    waals.inp              !  input file for hgbr2-waals.x


  Ouput data files:

    hgbr2-250x360.dat      ! for gnuplot, generated by 2gnuplot.x
    waals-surf.dat         ! for SURFIT, generated by hgbr2-waals.x


  Generating Binary File with HgBr2 surface:

    cd ./Surface
    make
    
  then run 

   hgbr2-construct.x

  that will create hgbr2-pot.bin binary which contains the pre-computed coefficients for 
  the fast summation and other information
  

  Testing the local version of HgBr2 surface:

   hgbr2-check.x


  Dependences: 
    
    The LAPACK library. Required only for initilization step. 
      
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