input_cp2k_subsys Module Reference

builds the subsystem section of the input More...

Functions/Subroutines
subroutine, public	create_cell_section (section, periodic)
	creates the cell section More...
subroutine, public	create_rng_section (section)
	Creates the random number restart section. More...
subroutine, public	create_subsys_section (section)
	creates the structure of a subsys, i.e. a full set of atoms+mol+bounds+cell More...
subroutine, public	create_structure_data_section (print_key)
	creates structure data section for output.. both subsys (for initialization) and motion section.. More...
subroutine, public	create_basis_section (section)
	Creates the &BASIS section. More...

Detailed Description

builds the subsystem section of the input

History

10.2005 split input_cp2k [fawzi]

Author

teo & fawzi

Function/Subroutine Documentation

create_cell_section()

subroutine, public input_cp2k_subsys::create_cell_section	(	type(section_type), pointer	section,
		integer, intent(in), optional	periodic
	)

creates the cell section

Parameters

section	...
periodic	...

Author

Ole Schuett

Definition at line 79 of file input_cp2k_subsys.F.

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create_rng_section()

subroutine, public input_cp2k_subsys::create_rng_section

(

type(section_type), pointer

section

)

Creates the random number restart section.

Parameters

section

the section to create

Author

teo

Definition at line 250 of file input_cp2k_subsys.F.

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create_subsys_section()

subroutine, public input_cp2k_subsys::create_subsys_section

(

type(section_type), pointer

section

)

creates the structure of a subsys, i.e. a full set of atoms+mol+bounds+cell

Parameters

section

the section to create

Author

fawzi

Definition at line 275 of file input_cp2k_subsys.F.

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create_structure_data_section()

subroutine, public input_cp2k_subsys::create_structure_data_section

(

type(section_type), pointer

print_key

)

creates structure data section for output.. both subsys (for initialization) and motion section..

Parameters

print_key

...

Definition at line 653 of file input_cp2k_subsys.F.

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create_basis_section()

subroutine, public input_cp2k_subsys::create_basis_section

(

type(section_type), pointer

section

)

Creates the &BASIS section.

Parameters

section

the section to create

Author

teo

Definition at line 848 of file input_cp2k_subsys.F.

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