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).
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.