.. hash=08cd64948d5e4bc6a7893b3e95d5631190f686c4 .. Generated: 21/09/22 18:48 .. Do not edit! ================ ``gen_spectrum`` ================ By **Pierre Beaujean** (`pierre.beaujean@unamur.be `_). **Version 0.1** (Development). Synopsis ++++++++ ``gen_spectrum`` - Generate a spectrum .. program:: gen_spectrum .. code-block:: console usage: gen_spectrum [-h] [-v] [-l LIMITS] [-e EACH] [-I] [-L LIMIT_IMPULSES] [-m] [-n | -s SCALE] [-E EXCLUDE | -i INCLUDE | -D DECONTAMINATE] [infile] {uv,ir} ... Positional arguments: .. option:: infile source of the derivatives .. option:: subparser_name source of the spectrum (`uv` or `ir`) Optional arguments: .. option:: -h, --help show this help message and exit .. option:: -v, --version show program's version number and exit .. option:: -l, --limits Limit and units of the graph: `min:max:unit` .. option:: -e, --each Interval (in unit of limits) .. option:: -I, --impulses Add impulses (at the end) .. option:: -L, --limit-impulses Only output impulses above that threshold .. option:: -m, --maximums Add maximums (at the end, after the impulses if any) .. option:: -n, --normalize Set maximum intensity to 1 .. option:: -s, --scale Scale the intensities .. option:: -E, --exclude Exclude some peaks (list starts at 0) .. option:: -i, --include Include only some peaks (list starts at 0) .. option:: -D, --decontaminate Exclude peaks for which Δ<Ŝ²> is larger than this threshold (only relevant if is available) More information ++++++++++++++++ Generate spectrum the point to plot a spectrum in a given window of energy (or wavelength). The `y` values are in arbitrary units. Currently, **only fetch UV intensities** and plot them, for + Gaussian (FCHK) + Dalton (archive) To do, with the Hessian: + IR spectra (I need the derivatives of the dipole moment) ; + Raman spectra (I need the derivatives of the polarizability).