Features/permutation symmetry

ttadano / alamode

Ab initio simulator for thermal transport and lattice anharmonicity

http://sourceforge.net/projects/alamode

MIT License

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Features/permutation symmetry #49

Closed r-masuki closed 3 years ago

r-masuki commented 3 years ago

Implemented an option to calculate IFCs that simultaneously satisfy the permutation symmetry and the acoustic sum rule (ASR). The new option can be used by setting MIRROR_IMAGE_CONV = 1 in &optimize.

The permutation symmetry of the clusters is explicitly checked only when the new option is used.

r-masuki commented 3 years ago

Thank you for your comments. Please check the changes that I have made according to your suggestions. Could you also please check the changes in prepare_delta_fcs in anphon/gruneisen.cpp, which preserve the permutation symmetry.