.. hash=e948d7d2a5d46805d9ae16c0a69faf582c261cce .. Generated: 24/06/21 16:35 .. Do not edit! ======================== ``boltzmann_population`` ======================== By **Pierre Beaujean** (`pierre.beaujean@unamur.be `_). **Version 0.1** (Development). Synopsis ++++++++ ``boltzmann_population`` - Compute the Boltzmann population of molecules .. program:: boltzmann_population .. code-block:: console usage: boltzmann_population [-h] [-v] [-t TEMPERATURE] [-p PRESSURE] [-c {E,H,G,U}] [-f FACTOR] [infiles ...] Positional arguments: .. option:: infiles sources Optional arguments: .. option:: -h, --help show this help message and exit .. option:: -v, --version show program's version number and exit .. option:: -t, --temperature Temperature (in K) .. option:: -p, --pressure Pressure (in Pa) .. option:: -c, --criterion Criterion for the population .. option:: -f, --factor multiply energies by a given factor More information ++++++++++++++++ Compute the Boltzmann population of molecules, based on: + their total energy (``-c E``, default), + their internal energy (``-c U``), + their enthalpy (``-c H``), + their free Gibbs energy (``-c G``). Checks if the molecular formula of all inputs matches (but that's it, e.g. not that they have been obtained with the same method).