Metadata-Version: 2.1
Name: KKRtoVAMPIRE
Version: 0.1.13
Summary: Convert SPR-KKR Heisenberg model to VAMPIRE format
Author: L. Vojacek
Author-email: Libor.Vojacek@vutbr.cz
License: BSD 3-Clause License
License-File: LICENSE
Requires-Dist: numpy
Requires-Dist: matplotlib
Requires-Dist: scipy
Requires-Dist: pytest
Requires-Dist: pytest-cov
Requires-Dist: pytest-mpl

# KKRtoVAMPIRE

**_Convert the Heisenberg Hamiltonian calculated with SPR-KKR to the VAMPIRE format._**

```
pip install KKRtoVAMPIRE
```

If you find this package useful, please cite [Q. Guillet*, L. Vojáček*, _et al._, Phys. Rev. Materials **7**, 054005 (2023)](https://journals.aps.org/prmaterials/abstract/10.1103/PhysRevMaterials.7.054005).

## Usage

See `./examples/KKR_to_VAMPIRE_example.ipynb` for the example of use.

Needed output files from SPR-KKR are: `seedname.pot_new`, `seedname_SCF.out`, `seedname_JXC_XCPLTEN_Jij.dat` and `seedname_JXC_XCPLTEN_Dij.dat`, `POSCAR_TORQUE.out`.

The produced converted input files for VAMPIRE are `vampire.mat` and `vampire.UCF`, and eventually `vampire.UCF_cropped_<#interactions>_<crop threshold>` if interaction cropping was applied. 

BSD 3-Clause License

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