input_cp2k_kpoints Module Reference

function that build the kpoints section of the input More...

Functions/Subroutines
subroutine, public	create_kpoints_section (section)
	Creates the Kpoints section SECTION: &kpoint... &end SCHEME [None, Gamma, Monkhorst-Pack, MacDonald, General] { nx ny nz } { nx ny nz sx sy sz } KPOINT x1 y1 z1 w1 SYMMETRY [on, off] WAVEFUNCTION [real, complex] FULL_GRID [on, off] INVERSION_SYMMETRY_ONLY [on, off] DEBUG_FULL_KPOINT_SYMMETRY [on, off] SYMMETRY_BACKEND [K290, SPGLIB] SYMMETRY_REDUCTION_METHOD [K290, SPGLIB] VERBOSE [on, off] EPS_SYMMETRY value PARALLEL_GROUP_SIZE [-1,0,n].
subroutine, public	create_kpoint_set_section (section, section_name)
	...

Variables
integer, parameter, public	use_real_wfn = 101
integer, parameter, public	use_complex_wfn = 100
integer, parameter, public	use_k290_kpoint_symmetry = 200
integer, parameter, public	use_spglib_kpoint_symmetry = 201
integer, parameter, public	use_k290_kpoint_backend = 300
integer, parameter, public	use_spglib_kpoint_backend = 301

Detailed Description

function that build the kpoints section of the input

History

init [07.2014]

Author

JGH

Function/Subroutine Documentation

create_kpoints_section()

subroutine, public input_cp2k_kpoints::create_kpoints_section

(

type(section_type), pointer

section

)

Creates the Kpoints section SECTION: &kpoint... &end SCHEME [None, Gamma, Monkhorst-Pack, MacDonald, General] { nx ny nz } { nx ny nz sx sy sz } KPOINT x1 y1 z1 w1 SYMMETRY [on, off] WAVEFUNCTION [real, complex] FULL_GRID [on, off] INVERSION_SYMMETRY_ONLY [on, off] DEBUG_FULL_KPOINT_SYMMETRY [on, off] SYMMETRY_BACKEND [K290, SPGLIB] SYMMETRY_REDUCTION_METHOD [K290, SPGLIB] VERBOSE [on, off] EPS_SYMMETRY value PARALLEL_GROUP_SIZE [-1,0,n].

Parameters

section

the section to create

Author

JGH

Definition at line 73 of file input_cp2k_kpoints.F.

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create_kpoint_set_section()

subroutine, public input_cp2k_kpoints::create_kpoint_set_section	(	type(section_type), pointer	section,
		character(len=*), optional	section_name
	)

...

Parameters

section	...
section_name	...

Author

JGH

Definition at line 245 of file input_cp2k_kpoints.F.

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Variable Documentation

use_real_wfn

integer, parameter, public input_cp2k_kpoints::use_real_wfn = 101

Definition at line 37 of file input_cp2k_kpoints.F.

use_complex_wfn

integer, parameter, public input_cp2k_kpoints::use_complex_wfn = 100

Definition at line 37 of file input_cp2k_kpoints.F.

use_k290_kpoint_symmetry

integer, parameter, public input_cp2k_kpoints::use_k290_kpoint_symmetry = 200

Definition at line 37 of file input_cp2k_kpoints.F.

use_spglib_kpoint_symmetry

integer, parameter, public input_cp2k_kpoints::use_spglib_kpoint_symmetry = 201

Definition at line 37 of file input_cp2k_kpoints.F.

use_k290_kpoint_backend

integer, parameter, public input_cp2k_kpoints::use_k290_kpoint_backend = 300

Definition at line 37 of file input_cp2k_kpoints.F.

use_spglib_kpoint_backend

integer, parameter, public input_cp2k_kpoints::use_spglib_kpoint_backend = 301

Definition at line 37 of file input_cp2k_kpoints.F.