quantpy is a link-wise gaussian and quantics parser, with a focus on Ehrenfest-dynamics simulations using either QUANTICS or L118

Built-in flexible link-wise gaussian route parser (glogpy) A few link parsers have been written (Focus on L405, L510) Rudimentary quantics input + output parsers

Recommended to set up a virtual python enviroment (conda or venv)

Install requirements :

pip install -r requirements.txt

Add the folder dir to PYTHONPATH :

export PYTHONPATH=$PYTHONPATH:/path/to/dir

Extraction yields a manifest and drop of numpy binaries with extracted data. This can then be further analused or plotted

For a quantics job use

python3 extract.py /path/to/quantics.inp

For a L118 job use

python3 extractl118new.py /path/to/l118.log

If too much data has been extracted cut.py script lets you cut to number of steps of specific timestep

A PES surface sweep and extraction code is found in nm_pes

xd_nm_pes uses a frequency.log file and an arbitrary number of NM dimentions to sweep. The output is either printed to terminal or, if template is supplies, to a fodler in same place as template

A small extractor for this data with state following has been written : xd_nm_stitch_extract. It simply prints a TSV to terminal of all points

Since muli-dimentional plotting in matplotlib is poor, I reccomend using something else to do the actual plotting

These scripts are found in analysis folder

• pairplot_sd_mq - Plots up all the spin densities (or mulliken charges) in pairs
• plotter - All in one plotter. Plot up a range a properties
• gwp_dbg - per-GWP analysis tool to identify problem GWPs & inspect
• to_xyz - Generate a trajectory xyz file for VMD
• nm2 - Examine trajectory in NM space

Still missing a few things from old scripts - these are all on the todo list:

• [GWPDBG] Like to refactor bulk per-GWP plotter into single one
• [QEXTRACT] Like to move quantics extractor to use new IO jobs
• [PLOTTER] Plot up dipoles. Hopefully coord system is OK
• [PLOTTER] Plot up Hole Survival Probability
• [PLOTTER] General refactor of analysis to be more general and flexible (FFT of other properties like NM)