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README
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README
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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.
----------------------------------------------------------------------
the manual: manual/manual.tex, manual/manual.pdf
the script: make_xml.py
atomic masses: atomicMasses.xml
----------------------------------------------------------------------
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)
----------------------------------------------------------------------
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
----------------------------------------------------------------------
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
----------------------------------------------------------------------
physical constants: basic_methods/constants.h
----------------------------------------------------------------------