oct-casida spectrum


oct-casida_spectrum - Broadens the linear-response spectra from the Casida run mode.



[oct-casida_spectrum does not read standard input: all standard input will be simply ignored. An input file named inp must be present in the running directory. Also, oct-casida_spectrum accepts no command line arguments, since there is not a standard way to do this with Fortran 90.]


This program is one of the Octopus utilities.

It post-processes the files casida/casida , casida/petersilka and casida/eps_diff , that contain the excitation energies and oscillator strengths.

The parameters of the spectrum can be set using the variables CasidaSpectrumBroadening, CasidaSpectrumMinEnergy, CasidaSpectrumMaxEnergy, and CasidaSpectrumEnergyStep.