kg_environment Module Reference

Routines for a Kim-Gordon-like partitioning into molecular subunits. More...

Functions/Subroutines
subroutine, public	kg_env_create (qs_env, kg_env, qs_kind_set, input)
	Allocates and intitializes kg_env. More...
subroutine, public	kg_build_neighborlist (qs_env, sab_orb, sac_kin, molecular, subset_of_mol, current_subset)
	builds either the full neighborlist or neighborlists of molecular More...
subroutine, public	kg_build_subsets (kg_env, para_env)
	... More...

Detailed Description

Routines for a Kim-Gordon-like partitioning into molecular subunits.

History

2012.07 created [Martin Haeufel]

Author

Martin Haeufel

Function/Subroutine Documentation

kg_env_create()

subroutine, public kg_environment::kg_env_create	(	type(qs_environment_type), pointer	qs_env,
		type(kg_environment_type), pointer	kg_env,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(section_vals_type), optional, pointer	input
	)

Allocates and intitializes kg_env.

Parameters

qs_env	...
kg_env	the object to create
qs_kind_set	...
input	...

History

2012.07 created [Martin Haeufel]

Author

Martin Haeufel

Definition at line 94 of file kg_environment.F.

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kg_build_neighborlist()

subroutine, public kg_environment::kg_build_neighborlist	(	type(qs_environment_type), pointer	qs_env,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_orb,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sac_kin,
		logical, optional	molecular,
		integer, dimension(:), optional, pointer	subset_of_mol,
		integer, optional	current_subset
	)

builds either the full neighborlist or neighborlists of molecular

subsets, depending on parameter values

Parameters

qs_env	...
sab_orb	the return type, a neighborlist
sac_kin	...
molecular	if false, the full neighborlist is build
subset_of_mol	the molecular subsets
current_subset	the subset of which the neighborlist is to be build

History

2012.07 created [Martin Haeufel]

Author

Martin Haeufel

Definition at line 301 of file kg_environment.F.

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kg_build_subsets()

subroutine, public kg_environment::kg_build_subsets	(	type(kg_environment_type), pointer	kg_env,
		type(mp_para_env_type), pointer	para_env
	)

...

Parameters

kg_env	...
para_env	...

Definition at line 556 of file kg_environment.F.

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