Documentation for 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)

source: replica_methods.F
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public Subroutines/Functions:

evaluates the forces
creates a replica environment together with its force environment

SUBROUTINErep_env_calc_e_f(rep_env, calc_f)

evaluates the forces

Arguments:
POINTER
:: rep_env the replica environment on which you want to evaluate the forces
LOGICAL,
OPTIONAL
:: calc_f if true calculates also the forces, if false only the energy

SUBROUTINErep_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

Arguments:
POINTER
:: rep_env the replica environment that will be created
POINTER
:: para_env the parallel enviroment that will contain the replicas
POINTER
:: input the input used to initialize the force environment
POINTER
:: input_declaration ...
INTEGER
:: nrep the number of replicas to calculate
INTEGER
:: prep the number of processors for each replica
LOGICAL,
INTENT(in),
OPTIONAL
:: sync_v if the volocity should be synchronized (defaults to false)
LOGICAL,
INTENT(in),
OPTIONAL
:: keep_wf_history if wf history should be kept on a per replica basis (defaults to true for QS jobs)
LOGICAL,
INTENT(in),
OPTIONAL
:: row_force to use the new mapping to the cart with rows working on force instead of columns.