Utilities for thermostats. More...

Functions/Subroutines
subroutine, public	compute_nfree (cell, simpar, molecule_kind_set, print_section, particles, gci)
	... More...

subroutine, public	compute_degrees_of_freedom (thermostats, cell, simpar, molecule_kind_set, local_molecules, molecules, particles, print_section, region_sections, gci, region, qmmm_env)
	... More...

subroutine, public	setup_adiabatic_thermostat_info (thermostat_info, molecule_kind_set, local_molecules, molecules, particles, region, ensemble, nfree, shell, region_sections, qmmm_env)
	... More...

subroutine, public	setup_thermostat_info (thermostat_info, molecule_kind_set, local_molecules, molecules, particles, region, ensemble, nfree, shell, region_sections, qmmm_env)
	... More...

subroutine, public	ke_region_baro (map_info, npt, group)
	... More...

subroutine, public	vel_rescale_baro (map_info, npt)
	... More...

subroutine, public	ke_region_particles (map_info, particle_set, molecule_kind_set, local_molecules, molecule_set, group, vel)
	... More...

subroutine, public	momentum_region_particles (map_info, particle_set, molecule_kind_set, local_molecules, molecule_set, group, vel)
	... More...

subroutine, public	vel_rescale_particles (map_info, molecule_kind_set, molecule_set, particle_set, local_molecules, shell_adiabatic, shell_particle_set, core_particle_set, vel, shell_vel, core_vel)
	... More...

subroutine, public	ke_region_shells (map_info, particle_set, atomic_kind_set, local_particles, group, core_particle_set, shell_particle_set, core_vel, shell_vel)
	... More...

subroutine, public	vel_rescale_shells (map_info, atomic_kind_set, particle_set, local_particles, shell_particle_set, core_particle_set, shell_vel, core_vel, vel)
	... More...

subroutine, public	get_nhc_energies (nhc, nhc_pot, nhc_kin, para_env, array_kin, array_pot)
	Calculates kinetic energy and potential energy of the nhc variables. More...

subroutine, public	get_kin_energies (map_info, loc_num, glob_num, thermo_energy, thermostat_kin, para_env, array_pot, array_kin)
	Calculates kinetic energy and potential energy of the csvr and gle thermostats. More...

subroutine, public	get_thermostat_energies (thermostat, thermostat_pot, thermostat_kin, para_env, array_pot, array_kin)
	Calculates energy associated with a thermostat. More...

subroutine, public	print_thermostats_status (thermostats, para_env, my_pos, my_act, itimes, time)
	Prints status of all thermostats during an MD run. More...

subroutine, public	communication_thermo_low2 (array, number1, number2, para_env)
	Handles the communication for thermostats (2D array) More...

Detailed Description

Utilities for thermostats.

Author: teo [tlaino] - University of Zurich - 10.2007

Function/Subroutine Documentation

◆ compute_nfree()

subroutine, public thermostat_utils::compute_nfree	(	type(cell_type), pointer	cell,
		type(simpar_type), pointer	simpar,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(section_vals_type), pointer	print_section,
		type(particle_list_type), pointer	particles,
		type(global_constraint_type), pointer	gci
	)

...

Parameters

cell	...
simpar	...
molecule_kind_set	...
print_section	...
particles	...
gci	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 98 of file thermostat_utils.F.

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◆ compute_degrees_of_freedom()

subroutine, public thermostat_utils::compute_degrees_of_freedom	(	type(thermostats_type), pointer	thermostats,
		type(cell_type), pointer	cell,
		type(simpar_type), pointer	simpar,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_list_type), pointer	molecules,
		type(particle_list_type), pointer	particles,
		type(section_vals_type), pointer	print_section,
		type(section_vals_type), pointer	region_sections,
		type(global_constraint_type), pointer	gci,
		integer, intent(in)	region,
		type(qmmm_env_type), pointer	qmmm_env
	)

...

Parameters

thermostats	...
cell	...
simpar	...
molecule_kind_set	...
local_molecules	...
molecules	...
particles	...
print_section	...
region_sections	...
gci	...
region	...
qmmm_env	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 149 of file thermostat_utils.F.

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◆ setup_adiabatic_thermostat_info()

subroutine, public thermostat_utils::setup_adiabatic_thermostat_info	(	type(thermostat_info_type), pointer	thermostat_info,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_list_type), pointer	molecules,
		type(particle_list_type), pointer	particles,
		integer, intent(in)	region,
		integer, intent(in)	ensemble,
		integer, intent(inout), optional	nfree,
		logical, intent(in), optional	shell,
		type(section_vals_type), pointer	region_sections,
		type(qmmm_env_type), pointer	qmmm_env
	)

...

Parameters

thermostat_info	...
molecule_kind_set	...
local_molecules	...
molecules	...
particles	...
region	...
ensemble	...
nfree	...
shell	...
region_sections	...
qmmm_env	...

Author: 10.2011 CJM - PNNL

Definition at line 232 of file thermostat_utils.F.

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◆ setup_thermostat_info()

subroutine, public thermostat_utils::setup_thermostat_info	(	type(thermostat_info_type), pointer	thermostat_info,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_list_type), pointer	molecules,
		type(particle_list_type), pointer	particles,
		integer, intent(in)	region,
		integer, intent(in)	ensemble,
		integer, intent(inout), optional	nfree,
		logical, intent(in), optional	shell,
		type(section_vals_type), pointer	region_sections,
		type(qmmm_env_type), pointer	qmmm_env
	)

...

Parameters

thermostat_info	...
molecule_kind_set	...
local_molecules	...
molecules	...
particles	...
region	...
ensemble	...
nfree	...
shell	...
region_sections	...
qmmm_env	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 549 of file thermostat_utils.F.

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◆ ke_region_baro()

subroutine, public thermostat_utils::ke_region_baro	(	type(map_info_type), pointer	map_info,
		type(npt_info_type), dimension(:, :), intent(inout)	npt,
		type(mp_comm_type), intent(in)	group
	)

...

Parameters

map_info	...
npt	...
group	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 921 of file thermostat_utils.F.

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◆ vel_rescale_baro()

subroutine, public thermostat_utils::vel_rescale_baro	(	type(map_info_type), pointer	map_info,
		type(npt_info_type), dimension(:, :), intent(inout)	npt
	)

...

Parameters

map_info	...
npt	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 950 of file thermostat_utils.F.

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◆ ke_region_particles()

subroutine, public thermostat_utils::ke_region_particles	(	type(map_info_type), pointer	map_info,
		type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(mp_comm_type), intent(in)	group,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel
	)

...

Parameters

map_info	...
particle_set	...
molecule_kind_set	...
local_molecules	...
molecule_set	...
group	...
vel	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 978 of file thermostat_utils.F.

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◆ momentum_region_particles()

subroutine, public thermostat_utils::momentum_region_particles	(	type(map_info_type), pointer	map_info,
		type(particle_type), dimension(:), pointer	particle_set,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule_set,
		type(mp_comm_type), intent(in)	group,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel
	)

...

Parameters

map_info	...
particle_set	...
molecule_kind_set	...
local_molecules	...
molecule_set	...
group	...
vel	...

Author: 07.2009 MI

Definition at line 1044 of file thermostat_utils.F.

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◆ vel_rescale_particles()

subroutine, public thermostat_utils::vel_rescale_particles	(	type(map_info_type), pointer	map_info,
		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,
		logical, intent(in)	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

map_info	...
molecule_kind_set	...
molecule_set	...
particle_set	...
local_molecules	...
shell_adiabatic	...
shell_particle_set	...
core_particle_set	...
vel	...
shell_vel	...
core_vel	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 1108 of file thermostat_utils.F.

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◆ ke_region_shells()

subroutine, public thermostat_utils::ke_region_shells	(	type(map_info_type), pointer	map_info,
		type(particle_type), dimension(:), pointer	particle_set,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(distribution_1d_type), pointer	local_particles,
		type(mp_comm_type), intent(in)	group,
		type(particle_type), dimension(:), optional, pointer	core_particle_set,
		type(particle_type), dimension(:), optional, pointer	shell_particle_set,
		real(kind=dp), dimension(:, :), intent(inout), optional	core_vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	shell_vel
	)

...

Parameters

map_info	...
particle_set	...
atomic_kind_set	...
local_particles	...
group	...
core_particle_set	...
shell_particle_set	...
core_vel	...
shell_vel	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 1213 of file thermostat_utils.F.

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◆ vel_rescale_shells()

subroutine, public thermostat_utils::vel_rescale_shells	(	type(map_info_type), pointer	map_info,
		type(atomic_kind_type), dimension(:), pointer	atomic_kind_set,
		type(particle_type), dimension(:), pointer	particle_set,
		type(distribution_1d_type), pointer	local_particles,
		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	shell_vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	core_vel,
		real(kind=dp), dimension(:, :), intent(inout), optional	vel
	)

...

Parameters

map_info	...
atomic_kind_set	...
particle_set	...
local_particles	...
shell_particle_set	...
core_particle_set	...
shell_vel	...
core_vel	...
vel	...

Author: 10.2007 [tlaino] - Teodoro Laino - University of Zurich

Definition at line 1293 of file thermostat_utils.F.

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◆ get_nhc_energies()

subroutine, public thermostat_utils::get_nhc_energies	(	type(lnhc_parameters_type), pointer	nhc,
		real(kind=dp), intent(out)	nhc_pot,
		real(kind=dp), intent(out)	nhc_kin,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:), optional, pointer	array_kin,
		real(kind=dp), dimension(:), optional, pointer	array_pot
	)

Calculates kinetic energy and potential energy of the nhc variables.

Parameters

nhc	...
nhc_pot	...
nhc_kin	...
para_env	...
array_kin	...
array_pot	...

History: none

Author: CJM

Definition at line 1378 of file thermostat_utils.F.

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◆ get_kin_energies()

subroutine, public thermostat_utils::get_kin_energies	(	type(map_info_type), pointer	map_info,
		integer, intent(in)	loc_num,
		integer, intent(in)	glob_num,
		real(dp), dimension(:), intent(in)	thermo_energy,
		real(kind=dp), intent(out)	thermostat_kin,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:), optional, pointer	array_pot,
		real(kind=dp), dimension(:), optional, pointer	array_kin
	)

Calculates kinetic energy and potential energy of the csvr and gle thermostats.

Parameters

map_info	...
loc_num	...
glob_num	...
thermo_energy	...
thermostat_kin	...
para_env	...
array_pot	...
array_kin	...

History generalized MI [07.2009]

Author: Teodoro Laino [tlaino] - 10.2007 - University of Zurich

Definition at line 1446 of file thermostat_utils.F.

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◆ get_thermostat_energies()

subroutine, public thermostat_utils::get_thermostat_energies	(	type(thermostat_type), pointer	thermostat,
		real(kind=dp), intent(out)	thermostat_pot,
		real(kind=dp), intent(out)	thermostat_kin,
		type(mp_para_env_type), pointer	para_env,
		real(kind=dp), dimension(:), optional, pointer	array_pot,
		real(kind=dp), dimension(:), optional, pointer	array_kin
	)

Calculates energy associated with a thermostat.

Parameters

thermostat	...
thermostat_pot	...
thermostat_kin	...
para_env	...
array_pot	...
array_kin	...

Author: Teodoro Laino [tlaino] - 10.2007 - University of Zurich

Definition at line 1574 of file thermostat_utils.F.

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◆ print_thermostats_status()

subroutine, public thermostat_utils::print_thermostats_status	(	type(thermostats_type), pointer	thermostats,
		type(mp_para_env_type), pointer	para_env,
		character(len=default_string_length)	my_pos,
		character(len=default_string_length)	my_act,
		integer, intent(in)	itimes,
		real(kind=dp), intent(in)	time
	)

Prints status of all thermostats during an MD run.

Parameters

thermostats	...
para_env	...
my_pos	...
my_act	...
itimes	...
time	...

Author: Teodoro Laino [tlaino] - 02.2008 - University of Zurich

Definition at line 1711 of file thermostat_utils.F.

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◆ communication_thermo_low2()

subroutine, public thermostat_utils::communication_thermo_low2	(	integer, dimension(:, :), intent(inout)	array,
		integer, intent(in)	number1,
		integer, intent(in)	number2,
		type(mp_para_env_type), pointer	para_env
	)

Handles the communication for thermostats (2D array)

Parameters

array	...
number1	...
number2	...
para_env	...

Author: Teodoro Laino [tlaino] - University of Zurich 11.2007

Definition at line 1863 of file thermostat_utils.F.

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Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ compute_nfree()

◆ compute_degrees_of_freedom()

◆ setup_adiabatic_thermostat_info()

◆ setup_thermostat_info()

◆ ke_region_baro()

◆ vel_rescale_baro()

◆ ke_region_particles()

◆ momentum_region_particles()

◆ vel_rescale_particles()

◆ ke_region_shells()

◆ vel_rescale_shells()

◆ get_nhc_energies()

◆ get_kin_energies()

◆ get_thermostat_energies()

◆ print_thermostats_status()

◆ communication_thermo_low2()