|
|
|
|
# Relativistic magnetic interactions from non-orthogonal basis sets
|
|
|
|
|
|
|
|
|
|
# TODO
|
|
|
|
|
|
|
|
|
|
- Definition of magnetic entities:
|
|
|
|
|
* Through simple sequence o forbitals in the unit cell
|
|
|
|
|
* Through atom specification
|
|
|
|
|
* Through atom and orbital specification
|
|
|
|
|
- Separation of TR and TRB components of the Hamiltonian, Identification of the exchange field.
|
|
|
|
|
- Definition of commutator expressions, old projection matrix elements
|
|
|
|
|
- Efficient calculation of Green's functions
|
|
|
|
|
- Calculation of energy and momentum resolved derivatives
|
|
|
|
|
- Parallel BZ and serial energy integral
|
|
|
|
|
|
|
|
|
|
# Building wheel
|
|
|
|
|
See detailed documentation on [PYPI](https://packaging.python.org/en/latest/tutorials/packaging-projects/).
|
|
|
|
|
|
|
|
|
|
Use the following commands for a quick setup:
|
|
|
|
|
|
|
|
|
|
- Build wheel
|
|
|
|
|
```
|
|
|
|
|
python -m build
|
|
|
|
|
|
|
|
|
|
```
|
|
|
|
|
|
|
|
|
|
Build wheel:
|
|
|
|
|
|
|
|
|
|
Push to pypi(testpypi for beginners): python3 -m twine upload --repository testpypi dist/*
|
|
|
|
|
|
|
|
|
|
Ehhez kellenek tokenek:
|
|
|
|
|
You will be prompted for a username and password. For the username, use __token__. For the password, use the token value, including the pypi- prefix.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Végfelhasználóknak (egyelőre testpypi): python3 -m pip install --index-url https://test.pypi.org/simple/ example-package-YOUR-USERNAME-HERE
|
