thermostat_methods Module Reference

Methods for Thermostats. More...

Functions/Subroutines
subroutine, public	create_thermostats (thermostats, md_section, force_env, simpar, para_env, globenv, global_section)
	...
subroutine, public	apply_thermostat_baro (thermostat, npt, group)
	...
subroutine, public	apply_thermostat_particles (thermostat, force_env, molecule_kind_set, molecule_set, particle_set, local_molecules, local_particles, group, shell_adiabatic, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)
	...
subroutine, public	apply_thermostat_shells (thermostat, atomic_kind_set, particle_set, local_particles, group, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)
	...

Detailed Description

Methods for Thermostats.

Author

teo [tlaino] - University of Zurich - 10.2007

Function/Subroutine Documentation

create_thermostats()

subroutine, public thermostat_methods::create_thermostats	(	type(thermostats_type), pointer	thermostats,
		type(section_vals_type), pointer	md_section,
		type(force_env_type), pointer	force_env,
		type(simpar_type), pointer	simpar,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(section_vals_type), pointer	global_section
	)

...

Parameters

thermostats	...
md_section	...
force_env	...
simpar	...
para_env	...
globenv	...
global_section	...

History

10.2007 created [tlaino]

Author

Teodoro Laino

Definition at line 111 of file thermostat_methods.F.

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apply_thermostat_baro()

subroutine, public thermostat_methods::apply_thermostat_baro	(	type(thermostat_type), pointer	thermostat,
		type(npt_info_type), dimension(:, :), pointer	npt,
		class(mp_comm_type), intent(in)	group
	)

...

Parameters

thermostat	...
npt	...
group	...

History

10.2007 created [tlaino]

Author

Teodoro Laino

Definition at line 534 of file thermostat_methods.F.

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apply_thermostat_particles()

subroutine, public thermostat_methods::apply_thermostat_particles	(	type(thermostat_type), pointer	thermostat,
		type(force_env_type), pointer	force_env,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(distribution_1d_type), pointer	local_particles,
		class(mp_comm_type), intent(in)	group,
		logical, intent(in), optional	shell_adiabatic,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	shell_vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	core_vel
	)

...

Parameters

thermostat	...
force_env	...
molecule_kind_set	...
molecule_set	...
particle_set	...
local_molecules	...
local_particles	...
group	...
shell_adiabatic	...
shell_particle_set	...
core_particle_set	...
vel	...
shell_vel	...
core_vel	...

History

10.2007 created [tlaino]

Author

Teodoro Laino

Definition at line 573 of file thermostat_methods.F.

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apply_thermostat_shells()

subroutine, public thermostat_methods::apply_thermostat_shells	(	type(thermostat_type), pointer	thermostat,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		class(mp_comm_type), intent(in)	group,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	shell_vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	core_vel
	)

...

Parameters

thermostat	...
atomic_kind_set	...
particle_set	...
local_particles	...
group	...
shell_particle_set	...
core_particle_set	...
vel	...
shell_vel	...
core_vel	...

History

10.2007 created [tlaino]

Author

Teodoro Laino

Definition at line 636 of file thermostat_methods.F.

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