richard-evans / vampire

Atomistic simulator for magnetic materials
GNU General Public License v2.0
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uc_exchange #64

Closed JaBCo1 closed 2 years ago

JaBCo1 commented 2 years ago

This adds functionality to the unitcell module: -exponential exchange functions can be set. -different exponential exchange functions can be defined depending on which materials are interacting. -RKKY exchange functions can be set. Furthermore a unitcell rdf anlalysis file is added which can be modified and used to create radial distribution functions of unit cells (it is in the utils/unitcell folder). A bug in the anisotropy module (where k_lattice was not initialised leading to nans in llvm compilation) is fixed. A bug in cells module where halo atoms are being included in a loop is fixed.