Initialize a small environment for a particular calculation. More...

Functions/Subroutines
subroutine, public	cp_subsys_create (subsys, para_env, root_section, force_env_section, subsys_section, use_motion_section, qmmm, qmmm_env, exclusions, elkind)
	Creates allocates and fills subsys from given input.

subroutine, public	create_small_subsys (small_subsys, big_subsys, small_cell, small_para_env, sub_atom_index, sub_atom_kind_name, para_env, force_env_section, subsys_section, ignore_outside_box)
	updates the molecule information of the given subsys

Detailed Description

Initialize a small environment for a particular calculation.

History: 5.2004 created [fawzi] 9.2007 cleaned [tlaino] - University of Zurich

Function/Subroutine Documentation

subroutine, public cp_subsys_methods::cp_subsys_create	(	type(cp_subsys_type), pointer	subsys,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	root_section,
		type(section_vals_type), optional, pointer	force_env_section,
		type(section_vals_type), optional, pointer	subsys_section,
		logical, intent(in), optional	use_motion_section,
		logical, optional	qmmm,
		type(qmmm_env_mm_type), optional, pointer	qmmm_env,
		type(exclusion_type), dimension(:), optional, pointer	exclusions,
		logical, intent(in), optional	elkind
	)

Creates allocates and fills subsys from given input.

Parameters

Definition at line 93 of file cp_subsys_methods.F.

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subroutine, public cp_subsys_methods::create_small_subsys	(	type(cp_subsys_type), pointer	small_subsys,
		type(cp_subsys_type), pointer	big_subsys,
		type(cell_type), pointer	small_cell,
		type(mp_para_env_type), pointer	small_para_env,
		integer, dimension(:), intent(in)	sub_atom_index,
		character(len=default_string_length), dimension(:), intent(in)	sub_atom_kind_name,
		type(mp_para_env_type), pointer	para_env,
		type(section_vals_type), pointer	force_env_section,
		type(section_vals_type), pointer	subsys_section,
		logical, intent(in), optional	ignore_outside_box
	)

updates the molecule information of the given subsys

Parameters

small_subsys	the subsys to create
big_subsys	the superset of small_subsys
small_cell	...
small_para_env	the parallel environment for the new (small) subsys
sub_atom_index	indexes of the atoms that should be in small_subsys
sub_atom_kind_name	...
para_env	...
force_env_section	...
subsys_section	...
ignore_outside_box	...

Note: not really ready to be used with different para_envs for the small and big part

Definition at line 255 of file cp_subsys_methods.F.

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