updated to do with test results (I want to repeat the other tests that I did with the new output)

class-solution
Daniel Pozsar 3 months ago
parent 9769e76c5d
commit f45b5950e1

@ -3,16 +3,16 @@ More on the theoretical background can be seen on [arXiv](https://arxiv.org/abs/
# TODO # TODO
## Testing ## Testing
- Run tests on different magnetic materials and compare it to Grogu Matlab - Run tests on different magnetic materials and compare it to Grogu Matlab -->
- Change order in: - Change order in:
* magnetic entities * magnetic entities -->
* pairs * pairs -->
- Check behavior by distance to test symmetry and Green function phase - Compair single pair run to multiple pair run --> it is the same
- Check behavior by orbital indexing - Check behavior by distance to test symmetry and Green function phase -->
- Check behavior by orbital indexing -->
## Developing ## Developing
- Add documentation to useful functions - Add documentation to `useful` functions
- Parallel or serial energy integral to reduce memory overhead
- Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian - Check the symmetrization of the Hamiltonian and overlap matrix to make them hermitian
- Check if exchange field has scalar part - Check if exchange field has scalar part
- Output dictionary and rewrite output printing with the information - Output dictionary and rewrite output printing with the information
@ -37,7 +37,7 @@ python -m twine upload --repository testpypi dist/*
# Usage # Usage
## For end users ## For end users
Download and install from [PYPI](https://test.pypi.org/project/grogu-magn/) test repository. Download and install from [PYPI](https://test.pypi.org/project/grogu-magn/) 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 python3 -m pip install --index-url https://test.pypi.org/simple/ grogu_magn
``` ```

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