thermostat_mapping Module Reference

Functions/Subroutines
subroutine, public	adiabatic_mapping_region (map_info, deg_of_freedom, massive_atom_list, molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, simpar, number, region, gci, shell, map_loc_thermo_gen, sum_of_thermostats)
	Main general setup for adiabatic thermostat regions (Nose only)
subroutine, public	thermostat_mapping_region (map_info, deg_of_freedom, massive_atom_list, molecule_kind_set, local_molecules, molecule_set, para_env, natoms_local, simpar, number, region, gci, shell, map_loc_thermo_gen, sum_of_thermostats)
	Main general setup thermostat regions (thermostat independent)
subroutine, public	init_baro_map_info (map_info, ndeg, num_thermo)
	Initialize the map_info for barostat thermostat.

Detailed Description

Author

Teodoro Laino [tlaino] - 10.2007 - University of Zurich

Function/Subroutine Documentation

adiabatic_mapping_region()

subroutine, public thermostat_mapping::adiabatic_mapping_region	(	type(map_info_type), pointer	map_info,
		integer, dimension(:), pointer	deg_of_freedom,
		integer, dimension(:), pointer	massive_atom_list,
		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_para_env_type), pointer	para_env,
		integer, intent(out)	natoms_local,
		type(simpar_type), pointer	simpar,
		integer, intent(inout)	number,
		integer, intent(in)	region,
		type(global_constraint_type), pointer	gci,
		logical, intent(in)	shell,
		integer, dimension(:), pointer	map_loc_thermo_gen,
		integer, intent(inout)	sum_of_thermostats
	)

Main general setup for adiabatic thermostat regions (Nose only)

Parameters

map_info	...
deg_of_freedom	...
massive_atom_list	...
molecule_kind_set	...
local_molecules	...
molecule_set	...
para_env	...
natoms_local	...
simpar	...
number	...
region	...
gci	...
shell	...
map_loc_thermo_gen	...
sum_of_thermostats	...

Author

CJM - PNNL

Definition at line 74 of file thermostat_mapping.F.

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thermostat_mapping_region()

subroutine, public thermostat_mapping::thermostat_mapping_region	(	type(map_info_type), pointer	map_info,
		integer, dimension(:), pointer	deg_of_freedom,
		integer, dimension(:), pointer	massive_atom_list,
		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_para_env_type), pointer	para_env,
		integer, intent(out)	natoms_local,
		type(simpar_type), pointer	simpar,
		integer, intent(in)	number,
		integer, intent(in)	region,
		type(global_constraint_type), pointer	gci,
		logical, intent(in)	shell,
		integer, dimension(:), pointer	map_loc_thermo_gen,
		integer, intent(in)	sum_of_thermostats
	)

Main general setup thermostat regions (thermostat independent)

Parameters

map_info	...
deg_of_freedom	...
massive_atom_list	...
molecule_kind_set	...
local_molecules	...
molecule_set	...
para_env	...
natoms_local	...
simpar	...
number	...
region	...
gci	...
shell	...
map_loc_thermo_gen	...
sum_of_thermostats	...

Author

Teodoro Laino [tlaino] - University of Zurich - 10.2007

Definition at line 529 of file thermostat_mapping.F.

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init_baro_map_info()

subroutine, public thermostat_mapping::init_baro_map_info	(	type(map_info_type), pointer	map_info,
		integer, intent(in)	ndeg,
		integer, intent(in)	num_thermo
	)

Initialize the map_info for barostat thermostat.

Parameters

map_info	...
ndeg	...
num_thermo	...

Author

Teodoro Laino [tlaino] - 10.2007 - University of Zurich

Definition at line 1181 of file thermostat_mapping.F.

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