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.. module:: gpaw.hyperfine
.. _hyperfine:
Isotropic and anisotropic hyperfine coupling paramters
======================================================
.. contents::
Python API and CLI
------------------
Use the :func:`hyperfine_parameters` function or the CLI tool::
$ python3 -m gpaw.hyperfine <gpw-file>
.. autofunction:: hyperfine_parameters
For details, see :doi:`Peter E. Blöchl <10.1103/PhysRevB.62.6158>` and
:doi:`Oleg V. Yazyev *et al.* <10.1103/PhysRevB.71.115110>`.
G-factors
---------
Here is a list of g-factors (from Wikipedia_):
.. csv-table::
:file: g-factors.csv
.. _Wikipedia: https://en.wikipedia.org/wiki/Gyromagnetic_ratio
Hydrogen 21 cm line
-------------------
Here is how to calculate the famous hydrogen spectral line of 21 cm:
.. literalinclude:: hyperfine_21.py
:end-before: assert
The output will be ``23.2 cm``.
It's slightly off because the LDA spin-density at the position of the hydrogen
nucleus is a bit too low (should be `1/\pi` in atomic units).
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