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)

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

subroutine, public	kpoints_end (this)

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)

subroutine, public	kpoints_grid_generate (dim, naxis, nshifts, shift, kpoints, lk123)
	Generates the k-points grid. 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, 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 218 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 239 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 254 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 272 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 321 of file kpoints.F90.

◆ kpoints_end()

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

Definition at line 1011 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 1030 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 1043 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 1057 of file kpoints.F90.

◆ kpoints_number()

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

Definition at line 1098 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 1107 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 1123 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 1140 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(1:dim,1:nsegments), 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 1242 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(:, :), intent(out)	symm_ops,
		integer, dimension(:), intent(out)	num_symm_ops
	)

private

Definition at line 1303 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 1418 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 1461 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 1548 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 1558 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 1571 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 1585 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 1608 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 1636 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 1648 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 1655 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 1665 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 1750 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 1787 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 1798 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 1809 of file kpoints.F90.

Variable Documentation

◆ kpoints_gamma

integer, parameter, public kpoints_oct_m::kpoints_gamma = 2

Definition at line 209 of file kpoints.F90.

◆ kpoints_monkh_pack

integer, parameter, public kpoints_oct_m::kpoints_monkh_pack = 4

Definition at line 209 of file kpoints.F90.

◆ kpoints_user

integer, parameter, public kpoints_oct_m::kpoints_user = 8

Definition at line 209 of file kpoints.F90.

◆ kpoints_path

integer, parameter, public kpoints_oct_m::kpoints_path = 16

Definition at line 209 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_init()

◆ kpoints_end()

◆ kpoints_to_absolute()

◆ kpoints_to_reduced()

◆ kpoints_copy()

◆ kpoints_number()

◆ kpoints_get_point()

◆ kpoints_get_weight()

◆ kpoints_grid_generate()

◆ 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