md_environment_types Module Reference

Data Types
type	md_environment_type

Functions/Subroutines
subroutine, public	md_env_create (md_env, md_section, para_env, force_env)
	Creates MD environment Purpose: Initialise the integrator environment. retain the para_env for this environment (should be used for parallel communications)
subroutine, public	md_env_release (md_env)
	releases the given md env
subroutine, public	get_md_env (md_env, itimes, constant, used_time, cell, simpar, npt, force_env, para_env, reftraj, t, init, first_time, fe_env, thermostats, barostat, thermostat_coeff, thermostat_part, thermostat_shell, thermostat_baro, thermostat_fast, thermostat_slow, md_ener, averages, thermal_regions, ehrenfest_md)
	get components of MD environment type
subroutine, public	set_md_env (md_env, itimes, constant, cell, simpar, fe_env, force_env, para_env, init, first_time, thermostats, barostat, reftraj, md_ener, averages, thermal_regions, ehrenfest_md)
	Set the integrator environment to the correct program.
pure logical function, public	need_per_atom_wiener_process (md_env)
	...

Detailed Description

History

give the md_env its own para_env Joost VandeVondele 07.2003 Teodoro Laino - 09.2007 - University of Zurich - generalizing thermostats and barostats

Author

CJM SEPT-12-02

Function/Subroutine Documentation

md_env_create()

subroutine, public md_environment_types::md_env_create	(	type(md_environment_type), intent(out)	md_env,
		type(section_vals_type), pointer	md_section,
		type(mp_para_env_type), pointer	para_env,
		type(force_env_type), pointer	force_env
	)

Creates MD environment Purpose: Initialise the integrator environment. retain the para_env for this environment (should be used for parallel communications)

Parameters

md_env	the force environment to retain
md_section	...
para_env	...
force_env	...

Definition at line 94 of file md_environment_types.F.

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md_env_release()

subroutine, public md_environment_types::md_env_release

(

type(md_environment_type), intent(inout)

md_env

)

releases the given md env

Parameters

md_env

the md environment to release

History

04.2003 created [fawzi]

Author

fawzi

Definition at line 127 of file md_environment_types.F.

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get_md_env()

subroutine, public md_environment_types::get_md_env	(	type(md_environment_type), intent(in)	md_env,
		integer, optional, pointer	itimes,
		real(kind=dp), optional, pointer	constant,
		real(kind=dp), optional, pointer	used_time,
		type(cell_type), optional, pointer	cell,
		type(simpar_type), optional, pointer	simpar,
		type(npt_info_type), dimension(:, :), optional, pointer	npt,
		type(force_env_type), optional, pointer	force_env,
		type(mp_para_env_type), optional, pointer	para_env,
		type(reftraj_type), optional, pointer	reftraj,
		real(kind=dp), optional, pointer	t,
		logical, optional	init,
		logical, optional	first_time,
		type(free_energy_type), optional, pointer	fe_env,
		type(thermostats_type), optional, pointer	thermostats,
		type(barostat_type), optional, pointer	barostat,
		type(thermostat_type), optional, pointer	thermostat_coeff,
		type(thermostat_type), optional, pointer	thermostat_part,
		type(thermostat_type), optional, pointer	thermostat_shell,
		type(thermostat_type), optional, pointer	thermostat_baro,
		type(thermostat_type), optional, pointer	thermostat_fast,
		type(thermostat_type), optional, pointer	thermostat_slow,
		type(md_ener_type), optional, pointer	md_ener,
		type(average_quantities_type), optional, pointer	averages,
		type(thermal_regions_type), optional, pointer	thermal_regions,
		logical, optional	ehrenfest_md
	)

get components of MD environment type

Parameters

md_env	the force environment to retain
itimes	...
constant	...
used_time	...
cell	...
simpar	...
npt	...
force_env	...
para_env	...
reftraj	...
t	...
init	...
first_time	...
fe_env	...
thermostats	...
barostat	...
thermostat_coeff	...
thermostat_part	...
thermostat_shell	...
thermostat_baro	...
thermostat_fast	...
thermostat_slow	...
md_ener	...
averages	...
thermal_regions	...
ehrenfest_md	...

Definition at line 190 of file md_environment_types.F.

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set_md_env()

subroutine, public md_environment_types::set_md_env	(	type(md_environment_type), intent(inout)	md_env,
		integer, optional, pointer	itimes,
		real(kind=dp), optional, pointer	constant,
		type(cell_type), optional, pointer	cell,
		type(simpar_type), optional, pointer	simpar,
		type(free_energy_type), optional, pointer	fe_env,
		type(force_env_type), optional, pointer	force_env,
		type(mp_para_env_type), optional, pointer	para_env,
		logical, optional	init,
		logical, optional	first_time,
		type(thermostats_type), optional, pointer	thermostats,
		type(barostat_type), optional, pointer	barostat,
		type(reftraj_type), optional, pointer	reftraj,
		type(md_ener_type), optional, pointer	md_ener,
		type(average_quantities_type), optional, pointer	averages,
		type(thermal_regions_type), optional, pointer	thermal_regions,
		logical, optional	ehrenfest_md
	)

Set the integrator environment to the correct program.

Parameters

md_env	the force environment to retain
itimes	...
constant	...
cell	...
simpar	...
fe_env	...
force_env	...
para_env	...
init	...
first_time	...
thermostats	...
barostat	...
reftraj	...
md_ener	...
averages	...
thermal_regions	...
ehrenfest_md	...

Definition at line 288 of file md_environment_types.F.

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need_per_atom_wiener_process()

pure logical function, public md_environment_types::need_per_atom_wiener_process

(

type(md_environment_type), intent(in)

md_env

)

...

Parameters

md_env

...

Returns

...

History

02.2012 created [noamb]

Author

Noam Bernstein

Definition at line 387 of file md_environment_types.F.

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