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                          ezSpectrum v.3.0

                              2010

	          Vadim Mozhayskiy and Anna Krylov


   		The program is available for download and 
	     for online use at iopenshell.usc.edu/downloads/


To compile type "make" (see Makefile) --
static compilation, requires LAPACK, BLAS, and EXPAT libries.

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the manual: manual/manual.tex, manual/manual.pdf
the script: make_xml.py
atomic masses: atomicMasses.xml
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Distribution packages (see README files therein):

ezSpectrum.distribute/ezSpectrum.v3.0.tar.gzip -- package for download
  (includes executables, samples, make_xml.py script, manual, ... )
ezSpectrum.distribute/ezSpectrum.v3.0.online.tar.gz -- online version
  (includes both webpage and cgi-bin scripts; ready to install)
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The structure of the code:

main.C
 --> harmonic_pes/harmonic_pes_main.* 
       -->harmonic_pes/parallel_approximation.*
            --> harmonic_pes/franck_condon.*
       -->harmonic_pes/dushinsky.*

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Main classes (see comments in each file):

MolState -- geometry, normal modes, frequensies etc. of the electonic state
molecular_prop/molstate.h
  -->Atom -- name and coordinates of the atom
     molecular_prop/atom.h  
  -->NormalMode -- normal modes vector and frequency
     molecular_prop/normalmode.h  

Spectrum -- spectrum in the harmonic approximation
molecular_prop/spectrum.h
  --> SpectralPoint -- one point of the spectrum
      molecular_prop/spectralpoint.h
        --> VibronicState -- vibronic state
	    molecular_prop/vibronic_state.h

KMatrix -- matrix math & LAPACK wrapers
matrix_math/kmatrix.h

simpleXMLparser -- parser for .xml input files 
molecular_prop/simple_xml_parser.C

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Additional funcions (see comments in each file):

harmonic_pes/vibrational_indexing.h 
  enumerateVibrStates() -- get next vibrational index
  convVibrState2Index()
  convIndex2VibrState()

basic_methods/mathutil.* -- Factorial, Combination, etc.

basic_methods/genutil.* -- misc functions

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physical constants: basic_methods/constants.h

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