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module | replica_methods |
| methods to setup replicas of the same system differing only by atom positions and velocities (as used in path integral or nudged elastic band for example)
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subroutine, public | replica_methods::rep_env_create (rep_env, para_env, input, input_declaration, nrep, prep, sync_v, keep_wf_history, row_force) |
| creates a replica environment together with its force environment More...
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subroutine, public | replica_methods::rep_env_calc_e_f (rep_env, calc_f) |
| evaluates the forces More...
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