defines types for metadynamics calculation More...

Data Types
type	hills_env_type
	defines types for HILLS More...

type	meta_env_type
	defines meta_env type More...

type	metavar_type
	defines types for COLVAR used in the metadynamics More...

type	multiple_walkers_type
	defines types for multiple walkers run More...

Functions/Subroutines
subroutine, public	metadyn_create (meta_env, n_colvar, dt, para_env, metadyn_section)
	allocates a metadynamic environment (performs only minimal initialization)

subroutine, public	set_meta_env (meta_env, time)
	sets the meta_env

subroutine, public	meta_env_release (meta_env)
	releases the meta_env

Detailed Description

defines types for metadynamics calculation

Function/Subroutine Documentation

subroutine, public metadynamics_types::metadyn_create	(	type(meta_env_type), intent(out)	meta_env,
		integer, intent(in)	n_colvar,
		real(dp), intent(in)	dt,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	metadyn_section
	)

allocates a metadynamic environment (performs only minimal initialization)

Parameters

meta_env	the meta env_ that will be allocated
n_colvar	number of collectiva variables
dt	...
para_env	...
metadyn_section	...

History: 04.2004 created 02.2006 Reorganized the structure of the restart for Metadynamics (teo) cleaned the metadynamic type

Author

- alessandro laio and fawzi mohamed

Teodoro Laino [tlaino] - University of Zurich. 11.2007
Teodoro Laino [tlaino] - University of Zurich. 10.2008 Major rewriting and addition of multiple walkers

Definition at line 144 of file metadynamics_types.F.

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subroutine, public metadynamics_types::set_meta_env	(	type(meta_env_type), intent(in), pointer	meta_env,
		real(kind=dp), optional, pointer	time
	)

sets the meta_env

Parameters

meta_env	...
time	...

Definition at line 229 of file metadynamics_types.F.

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subroutine, public metadynamics_types::meta_env_release ( type(meta_env_type), intent(inout) meta_env )

releases the meta_env

Parameters

meta_env ...

Definition at line 246 of file metadynamics_types.F.

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