Contains information about kpoints. More...

Data Fields
character(len=default_string_length)	kp_scheme = ""

integer, dimension(3)	nkp_grid = -1

real(kind=dp), dimension(3)	kp_shift = 0.0_dp

logical	use_real_wfn = .FALSE.

logical	symmetry = .FALSE.

logical	full_grid = .FALSE.

logical	verbose = .FALSE.

real(kind=dp)	eps_geo = 0.0_dp

integer	parallel_group_size = -1

integer	nkp = -1

real(kind=dp), dimension(:, :), pointer	xkp => Null()

real(kind=dp), dimension(:), pointer	wkp => Null()

type(mp_para_env_type), pointer	para_env => Null()

type(cp_blacs_env_type), pointer	blacs_env_all => Null()

type(mp_para_env_type), pointer	para_env_kp => Null()

type(mp_para_env_type), pointer	para_env_inter_kp => Null()

logical	iogrp = .FALSE.

integer	nkp_groups = -1

integer, dimension(:, :), pointer	kp_dist => Null()

integer, dimension(2)	kp_range = -1

type(cp_blacs_env_type), pointer	blacs_env => Null()

integer, dimension(:, :, :), pointer	cell_to_index => Null()

integer, dimension(:, :), pointer	index_to_cell => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl => Null()

type(neighbor_list_set_p_type), dimension(:), pointer	sab_nl_nosym => Null()

type(kpoint_env_p_type), dimension(:), pointer	kp_env => Null()

type(kpoint_env_p_type), dimension(:), pointer	kp_aux_env => Null()

type(kpoint_sym_p_type), dimension(:), pointer	kp_sym => Null()

integer, dimension(:), pointer	atype => Null()

integer, dimension(:), pointer	ibrot => Null()

type(kind_rotmat_type), dimension(:, :), pointer	kind_rotmat => Null()

type(qs_matrix_pools_type), pointer	mpools => Null()

type(qs_diis_buffer_type_kp), pointer	scf_diis_buffer => Null()

type(qs_matrix_pools_type), pointer	mpools_aux_fit => Null()

Detailed Description

Contains information about kpoints.

History: 2014.07 created [JGH]

Parameters

kp_scheme	[input] Type of kpoint grid
nkp_grid	[input] Grid points
kp_shift	[input] Shift of the grid
use_real_wfn	[input] real/complex wfn
symmetry	[input] use symmetry (atoms) to reduce kpoints
full_grid	[input] don't reduce kpoints at all
verbose	[input] more output information
eps_geo	[input] accuracy of atom symmetry detection
parallel_group_size	[input] kpoint group size
nkp	number of kpoints
xkp	kpoint coordinates
wkp	kpoint weights
para_env	'global' parallel environment
para_env_kp	parallel environment of the kpoint calculation
para_env_inter_kp	parallel environment between kpoints
iogrp	this kpoint group has the IO processor
nkp_groups	number of kpoint groups
kp_dist	kpoints distribution on groups
kp_range	kpoints distribution for local processor
blacs_env	BLACS env for the kpoint group
opmats	Operator matrices
kp_env	Information for each kpoint
mpools	FM matrix pools for kpoint groups

Author: JGH

Definition at line 150 of file kpoint_types.F.

Field Documentation

◆ kp_scheme

character(len=default_string_length) kpoint_types::kpoint_type::kp_scheme = ""

Definition at line 151 of file kpoint_types.F.

◆ nkp_grid

integer, dimension(3) kpoint_types::kpoint_type::nkp_grid = -1

Definition at line 152 of file kpoint_types.F.

◆ kp_shift

real(kind=dp), dimension(3) kpoint_types::kpoint_type::kp_shift = 0.0_dp

Definition at line 153 of file kpoint_types.F.

◆ use_real_wfn

logical kpoint_types::kpoint_type::use_real_wfn = .FALSE.

Definition at line 154 of file kpoint_types.F.

◆ symmetry

logical kpoint_types::kpoint_type::symmetry = .FALSE.

Definition at line 155 of file kpoint_types.F.

◆ full_grid

logical kpoint_types::kpoint_type::full_grid = .FALSE.

Definition at line 156 of file kpoint_types.F.

◆ verbose

logical kpoint_types::kpoint_type::verbose = .FALSE.

Definition at line 157 of file kpoint_types.F.

◆ eps_geo

real(kind=dp) kpoint_types::kpoint_type::eps_geo = 0.0_dp

Definition at line 158 of file kpoint_types.F.

◆ parallel_group_size

integer kpoint_types::kpoint_type::parallel_group_size = -1

Definition at line 159 of file kpoint_types.F.

◆ nkp

integer kpoint_types::kpoint_type::nkp = -1

Definition at line 160 of file kpoint_types.F.

◆ xkp

real(kind=dp), dimension(:, :), pointer kpoint_types::kpoint_type::xkp => Null()

Definition at line 161 of file kpoint_types.F.

◆ wkp

real(kind=dp), dimension(:), pointer kpoint_types::kpoint_type::wkp => Null()

Definition at line 162 of file kpoint_types.F.

◆ para_env

type(mp_para_env_type), pointer kpoint_types::kpoint_type::para_env => Null()

Definition at line 164 of file kpoint_types.F.

◆ blacs_env_all

type(cp_blacs_env_type), pointer kpoint_types::kpoint_type::blacs_env_all => Null()

Definition at line 165 of file kpoint_types.F.

◆ para_env_kp

type(mp_para_env_type), pointer kpoint_types::kpoint_type::para_env_kp => Null()

Definition at line 166 of file kpoint_types.F.

◆ para_env_inter_kp

type(mp_para_env_type), pointer kpoint_types::kpoint_type::para_env_inter_kp => Null()

Definition at line 166 of file kpoint_types.F.

◆ iogrp

logical kpoint_types::kpoint_type::iogrp = .FALSE.

Definition at line 168 of file kpoint_types.F.

◆ nkp_groups

integer kpoint_types::kpoint_type::nkp_groups = -1

Definition at line 169 of file kpoint_types.F.

◆ kp_dist

integer, dimension(:, :), pointer kpoint_types::kpoint_type::kp_dist => Null()

Definition at line 170 of file kpoint_types.F.

◆ kp_range

integer, dimension(2) kpoint_types::kpoint_type::kp_range = -1

Definition at line 171 of file kpoint_types.F.

◆ blacs_env

type(cp_blacs_env_type), pointer kpoint_types::kpoint_type::blacs_env => Null()

Definition at line 172 of file kpoint_types.F.

◆ cell_to_index

integer, dimension(:, :, :), pointer kpoint_types::kpoint_type::cell_to_index => Null()

Definition at line 173 of file kpoint_types.F.

◆ index_to_cell

integer, dimension(:, :), pointer kpoint_types::kpoint_type::index_to_cell => Null()

Definition at line 174 of file kpoint_types.F.

◆ sab_nl

type(neighbor_list_set_p_type), dimension(:), pointer kpoint_types::kpoint_type::sab_nl => Null()

Definition at line 175 of file kpoint_types.F.

◆ sab_nl_nosym

type(neighbor_list_set_p_type), dimension(:), pointer kpoint_types::kpoint_type::sab_nl_nosym => Null()

Definition at line 175 of file kpoint_types.F.

◆ kp_env

type(kpoint_env_p_type), dimension(:), pointer kpoint_types::kpoint_type::kp_env => Null()

Definition at line 179 of file kpoint_types.F.

◆ kp_aux_env

type(kpoint_env_p_type), dimension(:), pointer kpoint_types::kpoint_type::kp_aux_env => Null()

Definition at line 181 of file kpoint_types.F.

◆ kp_sym

type(kpoint_sym_p_type), dimension(:), pointer kpoint_types::kpoint_type::kp_sym => Null()

Definition at line 184 of file kpoint_types.F.

◆ atype

integer, dimension(:), pointer kpoint_types::kpoint_type::atype => Null()

Definition at line 186 of file kpoint_types.F.

◆ ibrot

integer, dimension(:), pointer kpoint_types::kpoint_type::ibrot => Null()

Definition at line 187 of file kpoint_types.F.

◆ kind_rotmat

type(kind_rotmat_type), dimension(:, :), pointer kpoint_types::kpoint_type::kind_rotmat => Null()

Definition at line 188 of file kpoint_types.F.

◆ mpools

type(qs_matrix_pools_type), pointer kpoint_types::kpoint_type::mpools => Null()

Definition at line 191 of file kpoint_types.F.

◆ scf_diis_buffer

type(qs_diis_buffer_type_kp), pointer kpoint_types::kpoint_type::scf_diis_buffer => Null()

Definition at line 192 of file kpoint_types.F.

◆ mpools_aux_fit

type(qs_matrix_pools_type), pointer kpoint_types::kpoint_type::mpools_aux_fit => Null()

Definition at line 193 of file kpoint_types.F.

The documentation for this type was generated from the following file:

kpoint_types.F

Data Fields