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Relativistic magnetic interactions from non-orthogonal basis sets

More on the theoretical background can be seen on arXiv.

TODO

Testing

Run tests on different magnetic materials and compare it to Grogu Matlab --> ran on Jij_for_Marci_6p45ang, but I could not compare data
Change order in:
- magnetic entities -->
- pairs -->
Compair single pair run to multiple pair run --> it is the same
Check behavior by distance to test symmetry and Green function phase -->
Check behavior by orbital indexing -->

Developing

Add documentation to useful functions
Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
Check if exchange field has scalar part
Output dictionary and rewrite output printing with the information
Add more tests!!

Building wheel

See detailed documentation on PYPI.

First you need some API Tokens for Test PYPI ,to be able to upload. You can read about it here. I own the current project, so you have to contact me.

Use the following commands for a quick setup:

Build wheel

python -m build

Push to PYPI test repository

python -m twine upload --repository testpypi dist/*

Usage

For end users

Download and install from PYPI test repository. Be aware that this is not up to date yet!!!

python3 -m pip install --index-url https://test.pypi.org/simple/ grogu_magn

For developers

Clone repository from Gitea

git clone https://gitea.vo.elte.hu/et209d/grogu.git

Create a virtual environment (.venv) (for example with VsCode)
- Use python 3.9.6
- install dependencies from:
  - requirements.txt
  - requirements-dev.txt
  - /docs/requirements.txt
Install and run pre-commit

pre-commit install
pre-commit run --all-files

To build the documentation navigate to the docs/source folder and run make clean and make html. After this the html page can be found in docs/source/_build/html.

cd docs/source
make clean
make html

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