|
|
|
|
@ -6,25 +6,20 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/
|
|
|
|
|
|
|
|
|
|
### Testing
|
|
|
|
|
|
|
|
|
|
- Test on lat3_791
|
|
|
|
|
- Test on `varcell`
|
|
|
|
|
- Test on `varcell_myrun`
|
|
|
|
|
- Test on `varcell_myrun_2`
|
|
|
|
|
- Test scaling
|
|
|
|
|
- Test rotations to x-y 30 and 60
|
|
|
|
|
|
|
|
|
|
### Developing
|
|
|
|
|
|
|
|
|
|
- Magnetic entities cannot handle orbitals, only shells
|
|
|
|
|
- Use ReadThe Docs [addons](https://docs.readthedocs.io/en/stable/addons.html)
|
|
|
|
|
- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
|
|
|
|
|
- Check if exchange field has scalar part
|
|
|
|
|
- Add more tests!!
|
|
|
|
|
- io stuff
|
|
|
|
|
- logging
|
|
|
|
|
- fdf atom input
|
|
|
|
|
- orbital indexing must be correct
|
|
|
|
|
- orbital indexing must be checked and bad values should raise an error
|
|
|
|
|
- check on the validity of magnetic entities input
|
|
|
|
|
- log `$SLURM_JOB_ID` with `os.environ`
|
|
|
|
|
|
|
|
|
|
## Building wheel
|
|
|
|
|
|
|
|
|
|
|
