https://github.com/mturiansky/nonrad - v1.2.0

• implements the Sommerfeld parameter in 1 and 2 dimensions [see J. Phys.: Condens. Matter 36, 195902 (2024)]
• faster overlap evaluation through Hermite-Gauss quadrature
• some warnings when the number of initial/final states is not high enough to cover the crossing point between the potential energy surfaces
• switch to pdm for package management

- Python
Published by mturiansky almost 2 years ago

https://github.com/mturiansky/nonrad - v1.1.0

• support python 3.9
• replace default interpolator with the PCHIP interpolator, which provides much better results when the overlaps are small (important for nonradiative rate evaluations)

- Python
Published by mturiansky about 4 years ago

https://github.com/mturiansky/nonrad - v1.0.4

• updated citation information
• set ndmin=1 to ensure iterable numpy arrays
• updated get_Q_from_struct to handle edge cases more gracefully

- Python
Published by mturiansky over 4 years ago

https://github.com/mturiansky/nonrad - v1.0.3

• Update to maintain compatibility with new versions of pymatgen
• fix some mypy issues introduced in a new version

- Python
Published by mturiansky almost 5 years ago

https://github.com/mturiansky/nonrad - v1.0.2

Made getQfrom_struct more robust to handle the case when an atom may move but one of it's coordinates doesn't change.

- Python
Published by mturiansky about 5 years ago

https://github.com/mturiansky/nonrad - v1.0.1

Minor bug fix in getWiffrom_WSWQ

- Python
Published by mturiansky about 5 years ago

https://github.com/mturiansky/nonrad - v1.0.0

This is the first public release of the nonrad code for the evaluation of nonradiative capture coefficients from first principles.

- Python
Published by mturiansky over 5 years ago