Manual:oct-propagate spectrum
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NAME
oct-propagate_spectrum - Calculates the absorption cross section tensor from the results of a time-propagation run.
SYNOPSIS
oct-propagate_spectrum
[oct-propagate_spectrum does not read the standard input: all standard input will be simply ignored. An input file named inp must be present in the running directory. Also, oct-propagate_spectrum accepts no command line arguments, since there is not a standard way to do this with Fortran 90.]
DESCRIPTION
This program is one of the Octopus utilities.
The man pages of Octopus and of the auxiliary Octopus sub-programs (oct-something) are not intended to contain the documentation of the programs, but only their basic description. For where to find more documentation, see the SEE ALSO section below.
This utility generates the dipole strength function of the given system. Its main input is the td.general/multipoles file. Output is written to a file called spectrum. This file is made of two columns: energy (in eV or a.u., depending on the units specified in the input file), and dipole strength function (in 1/eV, or 1/a.u., idem).
In the input file, the user may set the PropagationSpectrumTransform (this should be set to “sine” for proper use), the PropagationSpectrumDampMode (recommended value is “polynomial”, which ensures fulfilling of the N-sum rule), the PropagationSpectrumStartTime, the PropagationSpectrumEndTime, the PropagationSpectrumEnergyStep, and the PropagationSpectrumMaxEnergy.
AUTHOR
Written by M. A. L. Marques, A. Castro, A. Rubio, C. A. Rozzi, F. Lorenzen, H. Appel and X. Andrade.
REPORTING BUGS
Report bugs through the <octopus-users@tddft.org> mailing list.
COPYRIGHT
Copyright (C) 2006 M. A. L. Marques, A. Castro, A. Rubio, C. A. Rozzi, F. Lorenzen, H. Appel and X. Andrade.
This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
SEE ALSO
The largest source of documentation is expected to be at the Octopus wiki: http://www.tddft.org/programs/octopus/wiki/.
At the usual standard locations, you will also find an info file, octopus.info.
