helium_sampling Module Reference

Methods for sampling helium variables. More...

Functions/Subroutines
subroutine, public	helium_do_run (helium_env, globenv)
	Performs MC simulation for helium (only)
subroutine, public	helium_sample (helium_env, pint_env)
	Sample the helium phase space.
subroutine, public	helium_step (helium_env, pint_env)
	Perform MC step for helium.

Detailed Description

Methods for sampling helium variables.

Author

Lukasz Walewski

Date

2009-06-10

Function/Subroutine Documentation

helium_do_run()

subroutine, public helium_sampling::helium_do_run	(	type(helium_solvent_p_type), dimension(:), pointer	helium_env,
		type(global_environment_type), pointer	globenv
	)

Performs MC simulation for helium (only)

Parameters

helium_env	...
globenv	...

Date

2009-07-14

History

2016-07-14 Modified to work with independent helium_env [cschran]

Author

Lukasz Walewski

Note

This routine gets called only when HELIUM_ONLY is set to .TRUE., so do not put any property calculations here!

Definition at line 80 of file helium_sampling.F.

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helium_sample()

subroutine, public helium_sampling::helium_sample	(	type(helium_solvent_p_type), dimension(:), pointer	helium_env,
		type(pint_env_type), intent(in)	pint_env
	)

Sample the helium phase space.

Parameters

helium_env	...
pint_env	...

Date

2009-10-27

History

2016-07-14 Modified to work with independent helium_env [cschran]

Author

Lukasz Walewski

Note

Samples helium variable space according to multilevel Metropolis MC scheme, calculates the forces exerted by helium solvent on the solute and stores them in heliumforce_avrg array. The forces are averaged over outer MC loop.

The implicit assumption is that we simulate solute with solvent most of the time, so for performance reasons I do not check that everywhere I should. This leads to some redundancy in the case of helium-only calculations.

Definition at line 182 of file helium_sampling.F.

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helium_step()

subroutine, public helium_sampling::helium_step	(	type(helium_solvent_p_type), dimension(:), pointer	helium_env,
		type(pint_env_type), intent(in)	pint_env
	)

Perform MC step for helium.

Parameters

helium_env	...
pint_env	...

Date

2009-06-12

History

2016-07-14 Modified to work with independent helium_env [cschran]

Author

Lukasz Walewski

Definition at line 419 of file helium_sampling.F.

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