G value calculation program

Ionization and singlet and triplet excitations.

The original version (S. Sato, Radiation Chemistry 14, 2-19 (1979) [in Japanese]) is written in Fortran 77, is rewritten by numaryu into Fortran 2023.

See the document for detail.

References

1. S. Sato, K. Okazaki, S. Ohno, Bull. Chem. Soc. Jpn, 47, 2174 (1974).
2. K. Okazaki, S. Sato, S. Ohno, Bull. Chem. Soc. Jpn, 48, 1411 (1975).

Build

# git clone https://github.com/numaryu/gvalue.git
# cd gvalue
# make

Edit make.conf for your environment.

Run

• Place generated executable (gvalue in src) and input file in workdir. The stem of input file (filename without extension) defines the runname.
• Execute the command (runname in this case is test).

# cd ${workdir}
# ./gvalue test.in 

• Results are stored in runname.dat and runname_degradation.dat.
• Sample GNUPLOT script plot_all.gp (in tools) can be used to generate graphs. Change runname and outfile as you like.