ihavalyova/DiAtomic

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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**: <a href="https://github.com/ihavalyova/DiAtomic/blob/master/doc/Diatomic.md" target="_blank">Detailed version</a>

**Example notebooks:** <a href="https://github.com/ihavalyova/DiAtomic/blob/master/doc/" target="_blank">Jupyter notebooks</a>

**Source:** <a href="https://github.com/ihavalyova/DiAtomic/tree/master/diatomic" target="_blank">Python source</a>

**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

<img src="https://github.com/ihavalyova/DiAtomic/blob/master/doc/gui_image.png" width="60%" height="60%">

<!-- **Acknowledgements**: -->

<!-- This work was partially supported by the National program "Young scientists and postdoctoral candidates" 2020/2021 of the Ministry of Education and Science. -->