Core: bug in MC for multi-atom bases

spirit-code / spirit

Atomistic Spin Simulation Framework

http://spirit-code.github.io

MIT License

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Closed GPMueller closed 5 years ago

GPMueller commented 5 years ago

See https://github.com/spirit-code/spirit/blob/develop/core/src/engine/Hamiltonian_Heisenberg.cpp#L409-L431 and analogous for DMI, DDI and quadruplets, as well as in Hamiltonian_Heisenberg.cu. Not only the index i should be checked, but all indices of the Pairs/Quadruplets.

This leads to strange behaviour and incorrect MC results.

GPMueller commented 5 years ago

This should be fixed with c3b57b108293f11f5c34c3027c86cf04971c65b4.