KKRtoVAMPIRE 0.1.13

# 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.

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