Data Types
type	kpoints_grid_t

type	kpoints_t

Functions/Subroutines
subroutine, public	kpoints_grid_init (dim, this, npoints, nshifts)

subroutine, public	kpoints_grid_end (this)

subroutine	kpoints_grid_copy (bb, aa)

subroutine	kpoints_grid_addto (this, that)

integer function	kpoints_set_method (namespace, use_symmetries, only_gamma)
	Determine the k-point input method bitmask from the parsed input settings. More...

subroutine, public	kpoints_allocate_and_init (this, symm, dim, latt)
	Allocate and initialise attributes that do not depend on parsed quantities. More...

subroutine, public	kpoints_init (this, namespace, symm, dim, periodic_dim, latt)

subroutine, public	kpoints_read_mp (this, namespace, symm, dim, gamma_only)
	Read a Monkhorst-Pack k-point grid and initialize the base k-point data. More...

subroutine, public	kpoints_read_path (this, namespace, dim)
	Read the k-points path information and generate the k-points list. More...

subroutine, public	kpoints_read_user_kpoints (this, namespace, dim)
	Read explicit user-defined k-points and append them to the current grids. More...

subroutine, public	kpoints_end (this)

subroutine	kpoints_print_info (this, namespace)

subroutine, public	kpoints_to_absolute (latt, kin, kout)

subroutine, public	kpoints_to_reduced (latt, kin, kout)

subroutine, public	kpoints_copy (kin, kout)

integer pure function, public	kpoints_number (this)

pure real(real64) function, dimension(1:this%full%dim)	kpoints_get_point (this, ik, absolute_coordinates)

real(real64) pure function	kpoints_get_weight (this, ik)

integer pure function	kpoints_get_equiv (this, ik)

subroutine, public	kpoints_grid_generate (dim, naxis, nshifts, shift, kpoints, lk123)
	Generates the k-points grid. More...

subroutine, public	kpoints_deterministic_sort (nik_axis, kpoints, nshifts, indices)
	Reorder a Monkhorst-Pack grid into a reproducible shell-based ordering. More...

subroutine, public	kpoints_path_generate (dim, latt, nkpoints, nsegments, resolution, highsympoints, kpoints, coord)
	Generate the k-point along a path. More...

subroutine	kpoints_grid_reduce (symm, time_reversal, nkpoints, dim, kpoints, weights, equiv, symm_ops, num_symm_ops)

subroutine, public	kpoints_fold_to_1bz (grid, latt)

subroutine	kpoints_write_info (this, iunit, namespace, absolute_coordinates)

logical pure function, public	kpoints_point_is_gamma (this, ik)

integer pure function, public	kpoints_get_num_symmetry_ops (this, ik)

integer pure function, public	kpoints_get_symmetry_ops (this, ik, index)

logical pure function, public	kpoints_is_valid_symmetry (this, ik, index)

integer function, public	kpoints_kweight_denominator (this)

logical pure function	kpoints_have_zero_weight_path (this)

integer pure function	kpoints_get_kpoint_method (this)

real(real64) pure function, public	kpoints_get_path_coord (this, ind)

subroutine	kpoints_check_symmetries (grid, symm, dim, time_reversal, namespace)

logical function, public	kpoints_is_compatible_downsampling (kpt, ik, iq)

integer function, public	kpoints_nkpt_in_path (this)

logical function	kpoints_gamma_only (this)

subroutine, public	kpoints_lattice_vectors_update (this, new_latt)

Variables
integer, parameter, public	kpoints_gamma = 2

integer, parameter, public	kpoints_monkh_pack = 4

integer, parameter, public	kpoints_user = 8

integer, parameter, public	kpoints_path = 16

Function/Subroutine Documentation

◆ kpoints_grid_init()

subroutine, public kpoints_oct_m::kpoints_grid_init	(	integer, intent(in)	dim,
		type(kpoints_grid_t), intent(out)	this,
		integer, intent(in)	npoints,
		integer, intent(in)	nshifts
	)

Definition at line 229 of file kpoints.F90.

◆ kpoints_grid_end()

subroutine, public kpoints_oct_m::kpoints_grid_end ( type(kpoints_grid_t), intent(inout) this )

Definition at line 251 of file kpoints.F90.

◆ kpoints_grid_copy()

subroutine kpoints_oct_m::kpoints_grid_copy	(	type(kpoints_grid_t), intent(in)	bb,
		type(kpoints_grid_t), intent(inout)	aa
	)

private

Definition at line 267 of file kpoints.F90.

◆ kpoints_grid_addto()

subroutine kpoints_oct_m::kpoints_grid_addto	(	type(kpoints_grid_t), intent(inout)	this,
		type(kpoints_grid_t), intent(in)	that
	)

private

Definition at line 286 of file kpoints.F90.

◆ kpoints_set_method()

integer function kpoints_oct_m::kpoints_set_method	(	type(namespace_t), intent(in)	namespace,
		logical, intent(in)	use_symmetries,
		logical, intent(in)	only_gamma
	)

private

Determine the k-point input method bitmask from the parsed input settings.

Definition at line 339 of file kpoints.F90.

◆ kpoints_allocate_and_init()

subroutine, public kpoints_oct_m::kpoints_allocate_and_init	(	type(kpoints_t), intent(inout)	this,
		type(symmetries_t), intent(in), target	symm,
		integer, intent(in)	dim,
		type(lattice_vectors_t), intent(in)	latt
	)

Allocate and initialise attributes that do not depend on parsed quantities.

Definition at line 391 of file kpoints.F90.

◆ kpoints_init()

subroutine, public kpoints_oct_m::kpoints_init	(	type(kpoints_t), intent(out)	this,
		type(namespace_t), intent(in)	namespace,
		type(symmetries_t), intent(in), target	symm,
		integer, intent(in)	dim,
		integer, intent(in)	periodic_dim,
		type(lattice_vectors_t), intent(in)	latt
	)

Definition at line 416 of file kpoints.F90.

◆ kpoints_read_mp()

subroutine, public kpoints_oct_m::kpoints_read_mp	(	type(kpoints_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		type(symmetries_t), intent(in)	symm,
		integer, intent(in)	dim,
		logical, intent(in)	gamma_only
	)

Read a Monkhorst-Pack k-point grid and initialize the base k-point data.

Definition at line 495 of file kpoints.F90.

◆ kpoints_read_path()

subroutine, public kpoints_oct_m::kpoints_read_path	(	type(kpoints_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	dim
	)

Read the k-points path information and generate the k-points list.

Definition at line 771 of file kpoints.F90.

◆ kpoints_read_user_kpoints()

subroutine, public kpoints_oct_m::kpoints_read_user_kpoints	(	type(kpoints_t), intent(inout)	this,
		type(namespace_t), intent(in)	namespace,
		integer, intent(in)	dim
	)

Read explicit user-defined k-points and append them to the current grids.

Definition at line 918 of file kpoints.F90.

◆ kpoints_end()

subroutine, public kpoints_oct_m::kpoints_end ( type(kpoints_t), intent(inout) this )

Definition at line 1051 of file kpoints.F90.

◆ kpoints_print_info()

subroutine kpoints_oct_m::kpoints_print_info	(	type(kpoints_t), intent(in)	this,
		type(namespace_t), intent(in)	namespace
	)

private

Definition at line 1071 of file kpoints.F90.

◆ kpoints_to_absolute()

subroutine, public kpoints_oct_m::kpoints_to_absolute	(	type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:), intent(in)	kin,
		real(real64), dimension(:), intent(out)	kout
	)

Definition at line 1128 of file kpoints.F90.

◆ kpoints_to_reduced()

subroutine, public kpoints_oct_m::kpoints_to_reduced	(	type(lattice_vectors_t), intent(in)	latt,
		real(real64), dimension(:), intent(in)	kin,
		real(real64), dimension(:), intent(out)	kout
	)

Definition at line 1141 of file kpoints.F90.

◆ kpoints_copy()

subroutine, public kpoints_oct_m::kpoints_copy	(	type(kpoints_t), intent(in)	kin,
		type(kpoints_t), intent(inout)	kout
	)

Definition at line 1155 of file kpoints.F90.

◆ kpoints_number()

integer pure function, public kpoints_oct_m::kpoints_number ( type(kpoints_t), intent(in) this )

Definition at line 1196 of file kpoints.F90.

◆ kpoints_get_point()

pure real(real64) function, dimension(1:this%full%dim) kpoints_oct_m::kpoints_get_point	(	class(kpoints_t), intent(in)	this,
		integer, intent(in)	ik,
		logical, intent(in), optional	absolute_coordinates
	)

private

Parameters

[in] absolute_coordinates .true. by default

Definition at line 1205 of file kpoints.F90.

◆ kpoints_get_weight()

real(real64) pure function kpoints_oct_m::kpoints_get_weight	(	class(kpoints_t), intent(in)	this,
		integer, intent(in)	ik
	)

private

Definition at line 1221 of file kpoints.F90.

◆ kpoints_get_equiv()

integer pure function kpoints_oct_m::kpoints_get_equiv	(	class(kpoints_t), intent(in)	this,
		integer, intent(in)	ik
	)

private

Definition at line 1231 of file kpoints.F90.

◆ kpoints_grid_generate()

subroutine, public kpoints_oct_m::kpoints_grid_generate	(	integer, intent(in)	dim,
		integer, dimension(1:dim), intent(in)	naxis,
		integer, intent(in)	nshifts,
		real(real64), dimension(:, :), intent(in)	shift,
		real(real64), dimension(:, :), intent(out)	kpoints,
		integer, dimension(:, :), intent(out), optional	lk123
	)

Generates the k-points grid.

Sets up a uniform array of k-points. Use a modification of the normal Monkhorst-Pack scheme, which is equivalent to the normal MP scheme in the case of even number of kpoints (i.e. naxis (i) even) used with a shift of (1/2, 1/2, 1/2). naxis(i) are the number of points in the three directions determined by the lattice vectors. shift(i) and sz shift the grid of integration points from the origin.

Parameters

[out] lk123 lk123(1:nkpt,1:3): maps ik to a triplet of indices on a cube

Definition at line 1248 of file kpoints.F90.

◆ kpoints_deterministic_sort()

subroutine, public kpoints_oct_m::kpoints_deterministic_sort	(	integer, dimension(:), intent(in)	nik_axis,
		real(real64), dimension(:, :), intent(inout)	kpoints,
		integer, intent(in), optional	nshifts,
		integer, dimension(:), intent(out), optional	indices
	)

Reorder a Monkhorst-Pack grid into a reproducible shell-based ordering.

The input grid is sorted in place by increasing squared radius in index space, using \(\sum_i (k_i / \Delta k_i)^2\) with \(\Delta k_i = 1 / (2 N_i)\) and N_i taken from nik_axis. This groups points by distance from \(\Gamma\) while keeping a deterministic ordering for points that belong to the same shell.

Parameters

[in]	nik_axis	k-sampling per dimension
[in,out]	kpoints	k-point grid
[in]	nshifts	Number of k-grid shifts
[out]	indices	indices(ik_sorted) gives the

Definition at line 1322 of file kpoints.F90.

◆ kpoints_path_generate()

subroutine, public kpoints_oct_m::kpoints_path_generate	(	integer, intent(in)	dim,
		type(lattice_vectors_t), intent(in)	latt,
		integer, intent(in)	nkpoints,
		integer, intent(in)	nsegments,
		integer, dimension(:), intent(in)	resolution,
		real(real64), dimension(:,:), intent(in)	highsympoints,
		real(real64), dimension(1:dim, 1:nkpoints), intent(out)	kpoints,
		real(real64), dimension(1:nkpoints), intent(out)	coord
	)

Generate the k-point along a path.

Definition at line 1374 of file kpoints.F90.

◆ kpoints_grid_reduce()

subroutine kpoints_oct_m::kpoints_grid_reduce	(	type(symmetries_t), intent(in)	symm,
		logical, intent(in)	time_reversal,
		integer, intent(inout)	nkpoints,
		integer, intent(in)	dim,
		real(real64), dimension(1:dim,1:nkpoints), intent(inout)	kpoints,
		real(real64), dimension(1:nkpoints), intent(out)	weights,
		integer, dimension(1:nkpoints), intent(out)	equiv,
		integer, dimension(:, :), intent(out)	symm_ops,
		integer, dimension(:), intent(out)	num_symm_ops
	)

private

Definition at line 1436 of file kpoints.F90.

◆ kpoints_fold_to_1bz()

subroutine, public kpoints_oct_m::kpoints_fold_to_1bz	(	type(kpoints_grid_t), intent(inout)	grid,
		type(lattice_vectors_t), intent(in)	latt
	)

Definition at line 1557 of file kpoints.F90.

◆ kpoints_write_info()

subroutine kpoints_oct_m::kpoints_write_info	(	class(kpoints_t), intent(in)	this,
		integer, intent(in), optional	iunit,
		type(namespace_t), intent(in), optional	namespace,
		logical, intent(in), optional	absolute_coordinates
	)

private

Definition at line 1600 of file kpoints.F90.

◆ kpoints_point_is_gamma()

logical pure function, public kpoints_oct_m::kpoints_point_is_gamma	(	class(kpoints_t), intent(in)	this,
		integer, intent(in)	ik
	)

Definition at line 1687 of file kpoints.F90.

◆ kpoints_get_num_symmetry_ops()

integer pure function, public kpoints_oct_m::kpoints_get_num_symmetry_ops	(	type(kpoints_t), intent(in)	this,
		integer, intent(in)	ik
	)

Definition at line 1697 of file kpoints.F90.

◆ kpoints_get_symmetry_ops()

integer pure function, public kpoints_oct_m::kpoints_get_symmetry_ops	(	type(kpoints_t), intent(in)	this,
		integer, intent(in)	ik,
		integer, intent(in)	index
	)

Definition at line 1710 of file kpoints.F90.

◆ kpoints_is_valid_symmetry()

logical pure function, public kpoints_oct_m::kpoints_is_valid_symmetry	(	type(kpoints_t), intent(in)	this,
		integer, intent(in)	ik,
		integer, intent(in)	index
	)

Definition at line 1724 of file kpoints.F90.

◆ kpoints_kweight_denominator()

integer function, public kpoints_oct_m::kpoints_kweight_denominator ( type(kpoints_t), intent(in) this )

Definition at line 1747 of file kpoints.F90.

◆ kpoints_have_zero_weight_path()

logical pure function kpoints_oct_m::kpoints_have_zero_weight_path ( class(kpoints_t), intent(in) this )

private

Definition at line 1775 of file kpoints.F90.

◆ kpoints_get_kpoint_method()

integer pure function kpoints_oct_m::kpoints_get_kpoint_method ( class(kpoints_t), intent(in) this )

private

Definition at line 1787 of file kpoints.F90.

◆ kpoints_get_path_coord()

real(real64) pure function, public kpoints_oct_m::kpoints_get_path_coord	(	type(kpoints_t), intent(in)	this,
		integer, intent(in)	ind
	)

Definition at line 1794 of file kpoints.F90.

◆ kpoints_check_symmetries()

subroutine kpoints_oct_m::kpoints_check_symmetries	(	type(kpoints_grid_t), intent(in)	grid,
		type(symmetries_t), intent(in)	symm,
		integer, intent(in)	dim,
		logical, intent(in)	time_reversal,
		type(namespace_t), intent(in)	namespace
	)

private

Definition at line 1804 of file kpoints.F90.

◆ kpoints_is_compatible_downsampling()

logical function, public kpoints_oct_m::kpoints_is_compatible_downsampling	(	type(kpoints_t), intent(in)	kpt,
		integer, intent(in)	ik,
		integer, intent(in)	iq
	)

Definition at line 1889 of file kpoints.F90.

◆ kpoints_nkpt_in_path()

integer function, public kpoints_oct_m::kpoints_nkpt_in_path ( class(kpoints_t), intent(in) this )

Definition at line 1926 of file kpoints.F90.

◆ kpoints_gamma_only()

logical function kpoints_oct_m::kpoints_gamma_only ( class(kpoints_t), intent(in) this )

private

Definition at line 1937 of file kpoints.F90.

◆ kpoints_lattice_vectors_update()

subroutine, public kpoints_oct_m::kpoints_lattice_vectors_update	(	class(kpoints_t), intent(inout)	this,
		type(lattice_vectors_t), intent(in)	new_latt
	)

Definition at line 1948 of file kpoints.F90.

Variable Documentation

◆ kpoints_gamma

integer, parameter, public kpoints_oct_m::kpoints_gamma = 2

Definition at line 220 of file kpoints.F90.

◆ kpoints_monkh_pack

integer, parameter, public kpoints_oct_m::kpoints_monkh_pack = 4

Definition at line 220 of file kpoints.F90.

◆ kpoints_user

integer, parameter, public kpoints_oct_m::kpoints_user = 8

Definition at line 220 of file kpoints.F90.

◆ kpoints_path

integer, parameter, public kpoints_oct_m::kpoints_path = 16

Definition at line 220 of file kpoints.F90.

Data Types

Functions/Subroutines

Variables

Function/Subroutine Documentation

◆ kpoints_grid_init()

◆ kpoints_grid_end()

◆ kpoints_grid_copy()

◆ kpoints_grid_addto()

◆ kpoints_set_method()

◆ kpoints_allocate_and_init()

◆ kpoints_init()

◆ kpoints_read_mp()

◆ kpoints_read_path()

◆ kpoints_read_user_kpoints()

◆ kpoints_end()

◆ kpoints_print_info()

◆ kpoints_to_absolute()

◆ kpoints_to_reduced()

◆ kpoints_copy()

◆ kpoints_number()

◆ kpoints_get_point()

◆ kpoints_get_weight()

◆ kpoints_get_equiv()

◆ kpoints_grid_generate()

◆ kpoints_deterministic_sort()

◆ kpoints_path_generate()

◆ kpoints_grid_reduce()

◆ kpoints_fold_to_1bz()

◆ kpoints_write_info()

◆ kpoints_point_is_gamma()

◆ kpoints_get_num_symmetry_ops()

◆ kpoints_get_symmetry_ops()

◆ kpoints_is_valid_symmetry()

◆ kpoints_kweight_denominator()

◆ kpoints_have_zero_weight_path()

◆ kpoints_get_kpoint_method()

◆ kpoints_get_path_coord()

◆ kpoints_check_symmetries()

◆ kpoints_is_compatible_downsampling()

◆ kpoints_nkpt_in_path()

◆ kpoints_gamma_only()

◆ kpoints_lattice_vectors_update()

Variable Documentation

◆ kpoints_gamma

◆ kpoints_monkh_pack

◆ kpoints_user

◆ kpoints_path