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) More...

Functions/Subroutines
subroutine, public	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

subroutine, public	rep_env_calc_e_f (rep_env, calc_f)
	evaluates the forces

Detailed Description

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)

History: 09.2005 created [fawzi]

Author: fawzi

Function/Subroutine Documentation

◆ rep_env_create()

subroutine, public replica_methods::rep_env_create	(	type(replica_env_type), pointer	rep_env,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	input,
		type(section_type), pointer	input_declaration,
		integer	nrep,
		integer	prep,
		logical, intent(in), optional	sync_v,
		logical, intent(in), optional	keep_wf_history,
		logical, intent(in), optional	row_force
	)

creates a replica environment together with its force environment

Parameters

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

Author: fawzi

Definition at line 89 of file replica_methods.F.

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◆ rep_env_calc_e_f()

subroutine, public replica_methods::rep_env_calc_e_f	(	type(replica_env_type), pointer	rep_env,
		logical, optional	calc_f
	)

evaluates the forces