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ihavalyova authored Aug 7, 2023
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<!-- https://mybinder.org/v2/gh/ihavalyova/DiAtomic/master -->

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 arbitrary number of coupled states
- 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

Expand All @@ -32,8 +32,8 @@ I. Havalyova and A. Pashov: Аn open-source Python library for calculating energ

Graphical user interface

<img src="https://github.com/ihavalyova/DiAtomic/blob/master/doc/gui_image.pdf" width="60%" height="60%">
<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 Ministry of Education and Science. -->
<!-- This work was partially supported by the National program "Young scientists and postdoctoral candidates" 2020/2021 of the Ministry of Education and Science. -->

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