averages_types Module Reference

Handles the type to compute averages during an MD. More...

Data Types
type	average_quantities_type
interface	get_averages

Functions/Subroutines
subroutine, public	create_averages (averages, averages_section, virial_avg, force_env)
	Creates averages environment.
subroutine, public	retain_averages (averages)
	retains the given averages env
subroutine, public	release_averages (averages)
	releases the given averages env
subroutine, public	compute_averages (averages, force_env, md_ener, cell, virial, pv_scalar, pv_xx, used_time, hugoniot, abc, cell_angle, nat, itimes, time, my_pos, my_act)
	computes the averages

Detailed Description

Handles the type to compute averages during an MD.

Author

Teodoro Laino [tlaino] - 03.2008 - University of Zurich

Function/Subroutine Documentation

create_averages()

subroutine, public averages_types::create_averages	(	type(average_quantities_type), pointer	averages,
		type(section_vals_type), pointer	averages_section,
		logical, intent(in), optional	virial_avg,
		type(force_env_type), pointer	force_env
	)

Creates averages environment.

Parameters

averages	...
averages_section	...
virial_avg	...
force_env	...

Author

Teodoro Laino [tlaino] - 03.2008 - University of Zurich

Definition at line 78 of file averages_types.F.

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retain_averages()

subroutine, public averages_types::retain_averages

(

type(average_quantities_type), pointer

averages

)

retains the given averages env

Parameters

averages

...

Author

Teodoro Laino [tlaino] - 03.2008 - University of Zurich

Definition at line 119 of file averages_types.F.

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release_averages()

subroutine, public averages_types::release_averages

(

type(average_quantities_type), pointer

averages

)

releases the given averages env

Parameters

averages

...

Author

Teodoro Laino [tlaino] - 03.2008 - University of Zurich

Definition at line 132 of file averages_types.F.

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compute_averages()

subroutine, public averages_types::compute_averages	(	type(average_quantities_type), pointer	averages,
		type(force_env_type), pointer	force_env,
		type(md_ener_type), pointer	md_ener,
		type(cell_type), pointer	cell,
		type(virial_type), pointer	virial,
		real(kind=dp), intent(in)	pv_scalar,
		real(kind=dp), intent(in)	pv_xx,
		real(kind=dp), pointer	used_time,
		real(kind=dp), intent(in)	hugoniot,
		real(kind=dp), dimension(3), intent(in)	abc,
		real(kind=dp), dimension(3), intent(in)	cell_angle,
		integer, intent(in)	nat,
		integer, intent(in)	itimes,
		real(kind=dp), intent(in)	time,
		character(len=default_string_length), intent(in)	my_pos,
		character(len=default_string_length), intent(in)	my_act
	)

computes the averages

Parameters

averages	...
force_env	...
md_ener	...
cell	...
virial	...
pv_scalar	...
pv_xx	...
used_time	...
hugoniot	...
abc	...
cell_angle	...
nat	...
itimes	...
time	...
my_pos	...
my_act	...

Author

Teodoro Laino [tlaino] - 03.2008 - University of Zurich

Definition at line 179 of file averages_types.F.

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