DiAtomic is an open-source Python library that contains useful routines for performing various diatomic molecule computations. It supports an object-oriented approach providing simple functionality and efficiently vectorized code. It can be used to:
- compute the energy eigenvalues and eigenvectors (by solving the radial Schrodinger equation) for a single electronic state or an arbitrary number of coupled states
- compute the transition frequencies when either PECs or term values are available
- fit of the computed energy levels to the experimental data
To install: call Python pip from the command line:
pip install diatomic-computations
Documentation: Detailed version
Example notebooks: Jupyter notebooks
Source: Python source
Cite as:
I. Havalyova and A. Pashov: Аn open-source Python library for calculating energy levels and spectra of diatomic molecules (2020) https://github.com/ihavalyova/Diatomic
Graphical user interface
