Skip to content

Quantum-mechanical calculations of photo-electron circular dichroism

License

Unknown, GPL-3.0 licenses found

Licenses found

Unknown
LICENSE.md
GPL-3.0
LICENSE-GPLv3.md
Notifications You must be signed in to change notification settings

CFEL-CMI/PECD

Repository files navigation

Quantum-mechanical calculations of photo-electron circular-dichroism (PECD)

Overview | Quick Start | Documentation

PECD is currently being developed and maintained by theory team of the Controlled Molecule Imaging group (https://www.controlled-molecule-imaging.org/), Center for Free-Electron Laser Science at Deutsches Elektronen-Synchrotron. This readme file is under construction with updates coming really soon.

Quick start

To run the code type python3 slurm_grid_run.py. Choose jobtype = "local" or "maxwell" for a local execution or a job on SLURM engine, respectively. Provide name for the input file in slurm_grid_run.py.

Input file is given in xxx_input.py, where xxx is molecule name, e.g. n2, d2s, etc. Initially choose params['mode'] = 'propagate_grid' in input file to run TDSE propagation. Next re-run with params['mode'] = 'analyze_grid' to analyse the created wavepackets. Finally run ANALYZE_MPAD.py to calculate PECD and other quantities.

Documentation

About

Quantum-mechanical calculations of photo-electron circular dichroism

Topics

Resources

License

Unknown, GPL-3.0 licenses found

Licenses found

Unknown
LICENSE.md
GPL-3.0
LICENSE-GPLv3.md

Stars

Watchers

Forks

Packages

No packages published

Languages