Monte-Carlo in chosen sub-lattice

prisms-center / CASMcode

First-principles statistical mechanical software for the study of multi-component crystalline solids

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Monte-Carlo in chosen sub-lattice #266

Open sjtuzhanglei opened 2 years ago

sjtuzhanglei commented 2 years ago

Dear CASM developers,

Wondering whether CASM can do MC simulations with specified sublattice, i.e. certain sublattice ordering is fixed while only the rest sublattices can do canonical metropolis exchange?

Currently, I only see MC on all sublattices that have multiple components.

Thanks,

bpuchala commented 2 years ago

Not currently.

sjtuzhanglei commented 1 year ago

Hi Brian,

If I want to hack the source code to meet my needs, which file would you suggest to be modified?

Thanks,