extended_system_init Module Reference

Functions/Subroutines
subroutine, public	initialize_npt (simpar, globenv, npt_info, cell, work_section)
	... More...
subroutine, public	initialize_nhc_baro (simpar, para_env, globenv, nhc, nose_section, save_mem)
	fire up the thermostats, if NPT More...
subroutine, public	initialize_nhc_slow (thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, para_env, globenv, nhc, nose_section, gci, save_mem)
	... More...
subroutine, public	initialize_nhc_fast (thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, para_env, globenv, nhc, nose_section, gci, save_mem)
	... More...
subroutine, public	initialize_nhc_part (thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, para_env, globenv, nhc, nose_section, gci, save_mem, binary_restart_file_name)
	... More...
subroutine, public	initialize_nhc_shell (thermostat_info, simpar, local_molecules, molecule, molecule_kind_set, para_env, globenv, nhc, nose_section, gci, save_mem, binary_restart_file_name)
	... More...

Detailed Description

History

cjm, FEB 20 2001: added subroutine initialize_extended_parameters cjm, MAY 03 2001: reorganized and added separtate routines for nhc_part, nhc_baro, nhc_ao, npt

Author

CJM

Function/Subroutine Documentation

initialize_npt()

subroutine, public extended_system_init::initialize_npt	(	type(simpar_type), pointer	simpar,
		type(global_environment_type), pointer	globenv,
		type(npt_info_type), dimension(:, :), pointer	npt_info,
		type(cell_type), pointer	cell,
		type(section_vals_type), pointer	work_section
	)

...

Parameters

simpar	...
globenv	...
npt_info	...
cell	...
work_section	...

Author

CJM

Definition at line 73 of file extended_system_init.F.

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initialize_nhc_baro()

subroutine, public extended_system_init::initialize_nhc_baro	(	type(simpar_type), pointer	simpar,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(lnhc_parameters_type), pointer	nhc,
		type(section_vals_type), pointer	nose_section,
		logical, intent(in)	save_mem
	)

fire up the thermostats, if NPT

Parameters

simpar	...
para_env	...
globenv	...
nhc	...
nose_section	...
save_mem	...

Author

CJM

Definition at line 174 of file extended_system_init.F.

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initialize_nhc_slow()

subroutine, public extended_system_init::initialize_nhc_slow	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(lnhc_parameters_type), pointer	nhc,
		type(section_vals_type), pointer	nose_section,
		type(global_constraint_type), pointer	gci,
		logical, intent(in)	save_mem
	)

...

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule	...
molecule_kind_set	...
para_env	...
globenv	...
nhc	...
nose_section	...
gci	...
save_mem	...

Author

CJM

Definition at line 236 of file extended_system_init.F.

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initialize_nhc_fast()

subroutine, public extended_system_init::initialize_nhc_fast	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(lnhc_parameters_type), pointer	nhc,
		type(section_vals_type), pointer	nose_section,
		type(global_constraint_type), pointer	gci,
		logical, intent(in)	save_mem
	)

...

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule	...
molecule_kind_set	...
para_env	...
globenv	...
nhc	...
nose_section	...
gci	...
save_mem	...

Author

CJM

Definition at line 302 of file extended_system_init.F.

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initialize_nhc_part()

subroutine, public extended_system_init::initialize_nhc_part	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(lnhc_parameters_type), pointer	nhc,
		type(section_vals_type), pointer	nose_section,
		type(global_constraint_type), pointer	gci,
		logical, intent(in)	save_mem,
		character(len=*), intent(in)	binary_restart_file_name
	)

...

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule	...
molecule_kind_set	...
para_env	...
globenv	...
nhc	...
nose_section	...
gci	...
save_mem	...
binary_restart_file_name	...

Author

CJM

Definition at line 369 of file extended_system_init.F.

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initialize_nhc_shell()

subroutine, public extended_system_init::initialize_nhc_shell	(	type(thermostat_info_type), pointer	thermostat_info,
		type(simpar_type), pointer	simpar,
		type(distribution_1d_type), pointer	local_molecules,
		type(molecule_type), dimension(:), pointer	molecule,
		type(molecule_kind_type), dimension(:), pointer	molecule_kind_set,
		type(mp_para_env_type), pointer	para_env,
		type(global_environment_type), pointer	globenv,
		type(lnhc_parameters_type), pointer	nhc,
		type(section_vals_type), pointer	nose_section,
		type(global_constraint_type), pointer	gci,
		logical, intent(in)	save_mem,
		character(len=*), intent(in)	binary_restart_file_name
	)

...

Parameters

thermostat_info	...
simpar	...
local_molecules	...
molecule	...
molecule_kind_set	...
para_env	...
globenv	...
nhc	...
nose_section	...
gci	...
save_mem	...
binary_restart_file_name	...

Author

MI

Definition at line 438 of file extended_system_init.F.

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