replica_types Module Reference

types used to handle many replica of the same system that differ only in atom positions, and velocity. This is useful for things like path integrals or nudged elastic band More...

Data Types
type	replica_env_type
	keeps replicated information about the replicas More...

Functions/Subroutines
subroutine, public	rep_env_release (rep_env)
	releases the given replica environment
subroutine, public	rep_env_sync (rep_env, vals)
	sends the data from each replica to all the other on replica j/=i data from replica i overwrites val(:,i)
subroutine, public	rep_env_sync_results (rep_env, results)
	sends the data from each replica to all the other in this case the result type is passed
type(replica_env_type) function, pointer, public	rep_envs_get_rep_env (id_nr, ierr)
	returns the replica environment with the given id_nr
subroutine, public	rep_envs_add_rep_env (rep_env)
	adds the given rep_env to the list of controlled rep_envs.

Detailed Description

types used to handle many replica of the same system that differ only in atom positions, and velocity. This is useful for things like path integrals or nudged elastic band

Note

this is a stupid implementation that replicates all the information about the replicas, if you really want to do a lot of replicas on a lot of processors you should think about distributiong also that information

History

09.2005 created [fawzi]

Author

fawzi

Function/Subroutine Documentation

rep_env_release()

subroutine, public replica_types::rep_env_release

(

type(replica_env_type), pointer

rep_env

)

releases the given replica environment

Parameters

rep_env

the replica environment to release

Author

fawzi

Note

here and not in replica_types to allow the use of replica_env_type in a force_env (call to destroy_force_env gives circular dep)

Definition at line 137 of file replica_types.F.

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rep_env_sync()

subroutine, public replica_types::rep_env_sync	(	type(replica_env_type), pointer	rep_env,
		real(kind=dp), dimension(:, :), intent(inout)	vals
	)

sends the data from each replica to all the other on replica j/=i data from replica i overwrites val(:,i)

Parameters

rep_env	replica environment
vals	the values to synchronize (second index runs over replicas)

Author

fawzi

Note

could be optimized: bcast in inter_rep, all2all or shift vs sum

Definition at line 228 of file replica_types.F.

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rep_env_sync_results()

subroutine, public replica_types::rep_env_sync_results	(	type(replica_env_type), pointer	rep_env,
		type(cp_result_p_type), dimension(:), pointer	results
	)

sends the data from each replica to all the other in this case the result type is passed

Parameters

rep_env	replica environment
results	is an array of result_types

Author

fschiff

Definition at line 256 of file replica_types.F.

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rep_envs_get_rep_env()

type(replica_env_type) function, pointer, public replica_types::rep_envs_get_rep_env	(	integer, intent(in)	id_nr,
		integer, intent(out)	ierr
	)

returns the replica environment with the given id_nr

Parameters

id_nr	the id_nr of the requested rep_envs
ierr	...

Returns

...

Author

fawzi

Definition at line 283 of file replica_types.F.

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rep_envs_add_rep_env()

subroutine, public replica_types::rep_envs_add_rep_env

(

type(replica_env_type), pointer

rep_env

)

adds the given rep_env to the list of controlled rep_envs.

Parameters

rep_env

the rep_env to add

Author

fawzi

Definition at line 310 of file replica_types.F.

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