Copyright © 1998–2025 by A. Miyoshi
SSUMES reference manual - kcheb
[Top]
SSUMES reference manual - kcheb

Synopsis

kcheb basename[.ext]

Description

  The program kcheb reads in an input file, basename.inp(.ext), containing the coefficients for Chebyshev-polynomial expression, and calculates the rate coefficients, k(T, p), at specified ranges of T (temperature) and p (pressure). (See Chebyshev-polynomial fit section for details.)   The results are written to a CSV file, basename_kcheb_out.csv.  

Input file

An example input file is shown below.
# Calculation of rate coefficients from Chebyshev-polynomial expresison

tempCheb 300 3000
pressCheb 0.01 1000

tempRecipRange 100000 50 250 10
pressUnit atm
pressLog10Range 0 2 1

coefTable{
 7 4
 -16.9849 1.91549 -0.866686 0.178822
   :
}
The first line is a comment.   The keys, 'tempCheb' and 'pressCheb', are the range of temperature and pressure used in the Chebyshev-polynomials fit.   The keys, 'tempRecipRange', 'pressUnit', and 'pressLog10Range', are the specification of the range of temperature and pressure for calculation. The block enclosed by 'coefTable{' and '}' contains the numbers of the coefficients and coefficients for the Chebyshev-polynomials.
Comment
Any charactors after and including '!' or '#' to the end of the line are ignored as comments.   There is no difference between the comments starting with '!' and '#'.

Control keys

tempCheb T_min T_max
  The range of the temperature (unit: K) used to obtain the Chebyshev-polynomial coefficients.   This must be exactly the same as the one used to fit the data to Chebyshev-polynomials. 
pressCheb P_min P_max
  The range of the pressure (unit: atm) used to obtain the Chebyshev-polynomial coefficients.   Must be the same as the one used in fitting. 
tempRange T_start T_end T_step
tempRecipRange numer start end step
tempList T1 T2 T3 ...
pressUnit p_unit
pressRange p_start p_end p_step
pressLog10Range log10p_start log10p_end log10p_step
pressList p1 p2 p3 ...
  These keys can be used to specify the range of temperature and pressures for calculations.   They are exactly the same as those used in carate/diseig/dislit.

Coefficients block

coefTable{
  nParT nParP
  a11 a12 ... a1M
  a21 a22 ... a2M
    :
  aN1 aN2 ... aNM
}
  nParT and nParP specify the numbers of the parameters in temperature axis and pressure axis, respectively.   The coefficients anm [defined by eq. (5) in Chebyshev-polynomial fit section] must be ordered as shown above.

Output

  The results are written to a csv-format file, basename_kcheb_out.csv.