diff --git a/src/SpectrumCmd.h b/src/SpectrumCmd.h index 4d0948b..1dcc391 100644 --- a/src/SpectrumCmd.h +++ b/src/SpectrumCmd.h @@ -41,9 +41,20 @@ class SpectrumCmd : public Cmd { return "\n spectrum\n\n" - " syntax: spectrum\n\n" - " The spectrum command computes dipole matrix elements \n" - " between occupied and empty orbitals.\n\n"; + " syntax: spectrum de width filename\n\n" + " spectrum [emin emax] de width filename\n\n" + " The spectrum command computes the dipole transition strength\n" + " between occupied and empty orbitals, following a calculation of\n" + " Kohn-Sham eigenvalues and eigenfunctions. The corresponding absorption\n" + " spectrum is written on an output file after convolution with a\n" + " gaussian function.\n" + " emin, emax: energy range (optional)\n" + " de : energy spacing of values in the output file\n" + " width : width of the gaussian function used in the convolution\n" + " filename : output file name\n" + " If the emin, emax parameters are not given, the energy range is defined\n" + " by all possible transitions between occupied and empty orbitals,\n" + " All energy parameters must be given in eV.\n\n"; } int action(int argc, char **argv);