Types and basic routines needed for a kpoint calculation. More...

Data Types
type	kind_rotmat_type
	Rotation matrices for basis sets. More...

type	kpoint_env_p_type

type	kpoint_env_type
	Keeps information about a specific k-point. More...

type	kpoint_sym_type
	Keeps symmetry information about a specific k-point. More...

type	kpoint_type
	Contains information about kpoints. More...

Functions/Subroutines
subroutine, public	kpoint_create (kpoint)
	Create a kpoint environment.

subroutine, public	kpoint_release (kpoint)
	Release a kpoint environment, deallocate all data.

subroutine, public	get_kpoint_info (kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
	Retrieve information from a kpoint environment.

subroutine, public	set_kpoint_info (kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
	Set information in a kpoint environment.

subroutine, public	read_kpoint_section (kpoint, kpoint_section, a_vec)
	Read the kpoint input section.

subroutine, public	write_kpoint_info (kpoint, dft_section)
	Write information on the kpoints to output.

subroutine, public	kpoint_env_create (kp_env)
	Create a single kpoint environment.

subroutine, public	get_kpoint_env (kpoint_env, nkpoint, wkp, xkp, is_local, mos)
	Get information from a single kpoint environment.

subroutine, public	kpoint_sym_create (kp_sym)
	Create a single kpoint symmetry environment.

Detailed Description

Types and basic routines needed for a kpoint calculation.

History: 2014.07 created [JGH] 2014.11 unified k-point and gamma-point code [Ole Schuett]

Author: JGH

Function/Subroutine Documentation

◆ kpoint_create()

subroutine, public kpoint_types::kpoint_create ( type(kpoint_type), pointer kpoint )

Create a kpoint environment.

Parameters

kpoint All the kpoint information

Author: JGH

Definition at line 205 of file kpoint_types.F.

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◆ kpoint_release()

subroutine, public kpoint_types::kpoint_release ( type(kpoint_type), pointer kpoint )

Release a kpoint environment, deallocate all data.

Parameters

kpoint The kpoint environment

Author: JGH

Definition at line 251 of file kpoint_types.F.

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◆ get_kpoint_info()

subroutine, public kpoint_types::get_kpoint_info	(	type(kpoint_type), intent(in)	kpoint,
		character(len=*), optional	kp_scheme,
		integer, dimension(3), optional	nkp_grid,
		real(kind=dp), dimension(3), optional	kp_shift,
		logical, optional	symmetry,
		logical, optional	verbose,
		logical, optional	full_grid,
		logical, optional	use_real_wfn,
		real(kind=dp), optional	eps_geo,
		integer, optional	parallel_group_size,
		integer, dimension(2), optional	kp_range,
		integer, optional	nkp,
		real(kind=dp), dimension(:, :), optional, pointer	xkp,
		real(kind=dp), dimension(:), optional, pointer	wkp,
		type(mp_para_env_type), optional, pointer	para_env,
		type(cp_blacs_env_type), optional, pointer	blacs_env_all,
		type(mp_para_env_type), optional, pointer	para_env_kp,
		type(mp_para_env_type), optional, pointer	para_env_inter_kp,
		type(cp_blacs_env_type), optional, pointer	blacs_env,
		type(kpoint_env_p_type), dimension(:), optional, pointer	kp_env,
		type(kpoint_env_p_type), dimension(:), optional, pointer	kp_aux_env,
		type(qs_matrix_pools_type), optional, pointer	mpools,
		logical, optional	iogrp,
		integer, optional	nkp_groups,
		integer, dimension(:, :), optional, pointer	kp_dist,
		integer, dimension(:, :, :), optional, pointer	cell_to_index,
		integer, dimension(:, :), optional, pointer	index_to_cell,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_nl,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_nl_nosym
	)

Retrieve information from a kpoint environment.

Parameters

kpoint	The kpoint environment
kp_scheme	Type of kpoint grid
nkp_grid	Grid points
kp_shift	Shift of the grid
symmetry	use symmetry (atoms) to reduce kpoints
verbose	more output information
full_grid	don't reduce kpoints at all
use_real_wfn	real/complex wfn
eps_geo	accuracy of atom symmetry detection
parallel_group_size	kpoint group size
kp_range	kpoints distribution for local processor
nkp	number of kpoints
xkp	kpoint coordinates in units of b-vector
wkp	kpoint weights
para_env	'global' parallel environment
blacs_env_all	BLACS env for the total environment
para_env_kp	parallel environment of the kpoint calculation
para_env_inter_kp	parallel environment between kpoints
blacs_env	BLACS env for the kpoint group
kp_env	Information for each kpoint
kp_aux_env	...
mpools	FM matrix pools for kpoint groups
iogrp	this kpoint group has the IO processor
nkp_groups	number of kpoint groups
kp_dist	kpoints distribution on groups
cell_to_index	given a cell triple, returns the real space index
index_to_cell	...
sab_nl	neighbourlist that defines real space matrices
sab_nl_nosym	neighbourlist that defines real space matrices, non-symmetric

Author: JGH

Definition at line 360 of file kpoint_types.F.

◆ set_kpoint_info()

subroutine, public kpoint_types::set_kpoint_info	(	type(kpoint_type), intent(inout)	kpoint,
		character(len=*), optional	kp_scheme,
		integer, dimension(3), optional	nkp_grid,
		real(kind=dp), dimension(3), optional	kp_shift,
		logical, optional	symmetry,
		logical, optional	verbose,
		logical, optional	full_grid,
		logical, optional	use_real_wfn,
		real(kind=dp), optional	eps_geo,
		integer, optional	parallel_group_size,
		integer, dimension(2), optional	kp_range,
		integer, optional	nkp,
		real(kind=dp), dimension(:, :), optional, pointer	xkp,
		real(kind=dp), dimension(:), optional, pointer	wkp,
		type(mp_para_env_type), optional, pointer	para_env,
		type(cp_blacs_env_type), optional, pointer	blacs_env_all,
		type(mp_para_env_type), optional, pointer	para_env_kp,
		type(mp_para_env_type), optional, pointer	para_env_inter_kp,
		type(cp_blacs_env_type), optional, pointer	blacs_env,
		type(kpoint_env_p_type), dimension(:), optional, pointer	kp_env,
		type(kpoint_env_p_type), dimension(:), optional, pointer	kp_aux_env,
		type(qs_matrix_pools_type), optional, pointer	mpools,
		logical, optional	iogrp,
		integer, optional	nkp_groups,
		integer, dimension(:, :), optional, pointer	kp_dist,
		integer, dimension(:, :, :), optional, pointer	cell_to_index,
		integer, dimension(:, :), optional, pointer	index_to_cell,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_nl,
		type(neighbor_list_set_p_type), dimension(:), optional, pointer	sab_nl_nosym
	)

Set information in a kpoint environment.

Parameters

kpoint	The kpoint environment
kp_scheme	Type of kpoint grid
nkp_grid	Grid points
kp_shift	Shift of the grid
symmetry	use symmetry (atoms) to reduce kpoints
verbose	more output information
full_grid	don't reduce kpoints at all
use_real_wfn	real/complex wfn
eps_geo	accuracy of atom symmetry detection
parallel_group_size	kpoint group size
kp_range	kpoints distribution for local processor
nkp	number of kpoints
xkp	kpoint coordinates
wkp	kpoint weights
para_env	'global' parallel environment
blacs_env_all	BLACS env for the total environment
para_env_kp	parallel environment of the kpoint calculation
para_env_inter_kp	parallel environment between kpoints
blacs_env	BLACS env for the kpoint group
kp_env	Information for each kpoint
kp_aux_env	...
mpools	FM matrix pools for kpoint groups
iogrp	this kpoint group has the IO processor
nkp_groups	number of kpoint groups
kp_dist	kpoints distribution on groups
cell_to_index	given a cell triple, returns the real space index
index_to_cell	...
sab_nl	neighbourlist that defines real space matrices
sab_nl_nosym	neighbourlist that defines real space matrices

Author: JGH

Definition at line 461 of file kpoint_types.F.

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◆ read_kpoint_section()

subroutine, public kpoint_types::read_kpoint_section	(	type(kpoint_type), intent(inout)	kpoint,
		type(section_vals_type), pointer	kpoint_section,
		real(kind=dp), dimension(3, 3), intent(in)	a_vec
	)

Read the kpoint input section.

Parameters

kpoint	The kpoint environment
kpoint_section	The input section
a_vec	...

Author: JGH

Definition at line 543 of file kpoint_types.F.

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◆ write_kpoint_info()

subroutine, public kpoint_types::write_kpoint_info	(	type(kpoint_type), intent(in)	kpoint,
		type(section_vals_type), intent(in)	dft_section
	)

Write information on the kpoints to output.

Parameters

kpoint	The kpoint environment
dft_section	DFT section information

Author: JGH

Definition at line 645 of file kpoint_types.F.

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◆ kpoint_env_create()

subroutine, public kpoint_types::kpoint_env_create ( type(kpoint_env_type), pointer kp_env )

Create a single kpoint environment.

Parameters

kp_env Single kpoint environment

Author: JGH

Definition at line 716 of file kpoint_types.F.

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◆ get_kpoint_env()

subroutine, public kpoint_types::get_kpoint_env	(	type(kpoint_env_type), intent(in)	kpoint_env,
		integer, optional	nkpoint,
		real(kind=dp), optional	wkp,
		real(kind=dp), dimension(3), optional	xkp,
		logical, optional	is_local,
		type(mo_set_type), dimension(:, :), optional, pointer	mos
	)

Get information from a single kpoint environment.

Parameters

kpoint_env	Single kpoint environment
nkpoint	Index of kpoint
wkp	Weight of kpoint
xkp	Coordinates of kpoint
is_local	Is this kpoint local (single cpu group)
mos	MOs of this kpoint

Author: JGH

Definition at line 778 of file kpoint_types.F.

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◆ kpoint_sym_create()

subroutine, public kpoint_types::kpoint_sym_create ( type(kpoint_sym_type), pointer kp_sym )

Create a single kpoint symmetry environment.

Parameters

kp_sym ...

Author: JGH

Definition at line 800 of file kpoint_types.F.

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Data Types

Functions/Subroutines

Detailed Description

Function/Subroutine Documentation

◆ kpoint_create()

◆ kpoint_release()

◆ get_kpoint_info()

◆ set_kpoint_info()

◆ read_kpoint_section()

◆ write_kpoint_info()

◆ kpoint_env_create()

◆ get_kpoint_env()

◆ kpoint_sym_create()