Relativistic magnetic interactions from non-orthogonal basis sets

More on the theoretical background can be seen on arXiv.

TODO

Testing

• Calculate total charge for all Green's function -->
• 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 --> it is symmetric and decays by distance in an AFM way
• Check behavior by orbital indexing --> there is no unwanted mixing and otherwise consistent with symmetry and distance

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