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qbox-public
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6ba92e50
Commit
6ba92e50
authored
Apr 27, 2020
by
Francois Gygi
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Update spectrum command help msg
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80c343da
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SpectrumCmd.h
src/SpectrumCmd.h
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src/SpectrumCmd.h
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6ba92e50
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@@ -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
);
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