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Private Member Functions | Private Attributes | List of all members
kpoints_oct_m::kpoints_t Type Reference

Detailed Description

Definition at line 182 of file kpoints.F90.

Private Member Functions

procedure have_zero_weight_path => kpoints_have_zero_weight_path
 
procedure get_kpoint_method => kpoints_get_kpoint_method
 
procedure gamma_only => kpoints_gamma_only
 
procedure get_weight => kpoints_get_weight
 
procedure get_equiv => kpoints_get_equiv
 
procedure get_full_symmetry_op_index => kpoints_get_full_symmetry_op_index
 
procedure get_point => kpoints_get_point
 
procedure write_info => kpoints_write_info
 
procedure nkpt_in_path => kpoints_nkpt_in_path
 

Private Attributes

type(lattice_vectors_t) latt
 lattice vectors defining the periodic lattice (in real-space). More...
 
type(kpoints_grid_t) full
 
type(kpoints_grid_t) reduced
 
integer method = 0
 
logical use_symmetries = .false.
 
logical use_time_reversal = .false.
 
integer nik_skip = 0
 number of user defined points with zero weight More...
 
integer, dimension(:), allocatable nik_axis
 For the modified Monkhorst-Pack scheme. More...
 
integer, dimension(:), allocatable niq_axis
 number of MP divisions More...
 
integer, dimension(:, :), allocatable lk123
 (fullnpoints, dim) position of each k-point of the full grid on the Monkhorst-Pack grid, from 1 to nik_axis. Only allocated for a Monkhorst-Pack grid. More...
 
integer, dimension(:, :), allocatable, private symmetry_ops
 (reducednpoints, nops) More...
 
integer, dimension(:), allocatable, private num_symmetry_ops
 (reducednpoints) More...
 
integer, dimension(:), allocatable, private map_full_to_reduced
 (fullnpoints) More...
 
integer, dimension(:), allocatable, private map_full_to_symidx
 (fullnpoints) More...
 
real(real64), dimension(:), allocatable, private coord_along_path
 For the output of a band-structure. More...
 
integer, dimension(:), allocatable downsampling
 downsampling coefficients More...
 
type(symmetries_t), pointer symm => null()
 

Member Function/Subroutine Documentation

◆ have_zero_weight_path()

procedure kpoints_oct_m::kpoints_t::have_zero_weight_path
private

Definition at line 215 of file kpoints.F90.

◆ get_kpoint_method()

procedure kpoints_oct_m::kpoints_t::get_kpoint_method
private

Definition at line 216 of file kpoints.F90.

◆ gamma_only()

procedure kpoints_oct_m::kpoints_t::gamma_only
private

Definition at line 217 of file kpoints.F90.

◆ get_weight()

procedure kpoints_oct_m::kpoints_t::get_weight
private

Definition at line 218 of file kpoints.F90.

◆ get_equiv()

procedure kpoints_oct_m::kpoints_t::get_equiv
private

Definition at line 219 of file kpoints.F90.

◆ get_full_symmetry_op_index()

procedure kpoints_oct_m::kpoints_t::get_full_symmetry_op_index
private

Definition at line 220 of file kpoints.F90.

◆ get_point()

procedure kpoints_oct_m::kpoints_t::get_point
private

Definition at line 221 of file kpoints.F90.

◆ write_info()

procedure kpoints_oct_m::kpoints_t::write_info
private

Definition at line 222 of file kpoints.F90.

◆ nkpt_in_path()

procedure kpoints_oct_m::kpoints_t::nkpt_in_path
private

Definition at line 223 of file kpoints.F90.

Member Data Documentation

◆ latt

type(lattice_vectors_t) kpoints_oct_m::kpoints_t::latt
private

lattice vectors defining the periodic lattice (in real-space).

Definition at line 185 of file kpoints.F90.

◆ full

type(kpoints_grid_t) kpoints_oct_m::kpoints_t::full
private

Definition at line 187 of file kpoints.F90.

◆ reduced

type(kpoints_grid_t) kpoints_oct_m::kpoints_t::reduced
private

Definition at line 188 of file kpoints.F90.

◆ method

integer kpoints_oct_m::kpoints_t::method = 0
private

Definition at line 190 of file kpoints.F90.

◆ use_symmetries

logical kpoints_oct_m::kpoints_t::use_symmetries = .false.
private

Definition at line 192 of file kpoints.F90.

◆ use_time_reversal

logical kpoints_oct_m::kpoints_t::use_time_reversal = .false.
private

Definition at line 193 of file kpoints.F90.

◆ nik_skip

integer kpoints_oct_m::kpoints_t::nik_skip = 0
private

number of user defined points with zero weight

Definition at line 194 of file kpoints.F90.

◆ nik_axis

integer, dimension(:), allocatable kpoints_oct_m::kpoints_t::nik_axis
private

For the modified Monkhorst-Pack scheme.

number of MP divisions

Definition at line 197 of file kpoints.F90.

◆ niq_axis

integer, dimension(:), allocatable kpoints_oct_m::kpoints_t::niq_axis
private

number of MP divisions

Definition at line 198 of file kpoints.F90.

◆ lk123

integer, dimension(:, :), allocatable kpoints_oct_m::kpoints_t::lk123
private

(fullnpoints, dim) position of each k-point of the full grid on the Monkhorst-Pack grid, from 1 to nik_axis. Only allocated for a Monkhorst-Pack grid.

Definition at line 199 of file kpoints.F90.

◆ symmetry_ops

integer, dimension(:, :), allocatable, private kpoints_oct_m::kpoints_t::symmetry_ops
private

(reducednpoints, nops)

Definition at line 202 of file kpoints.F90.

◆ num_symmetry_ops

integer, dimension(:), allocatable, private kpoints_oct_m::kpoints_t::num_symmetry_ops
private

(reducednpoints)

Definition at line 203 of file kpoints.F90.

◆ map_full_to_reduced

integer, dimension(:), allocatable, private kpoints_oct_m::kpoints_t::map_full_to_reduced
private

(fullnpoints)

Definition at line 204 of file kpoints.F90.

◆ map_full_to_symidx

integer, dimension(:), allocatable, private kpoints_oct_m::kpoints_t::map_full_to_symidx
private

(fullnpoints)

Definition at line 205 of file kpoints.F90.

◆ coord_along_path

real(real64), dimension(:), allocatable, private kpoints_oct_m::kpoints_t::coord_along_path
private

For the output of a band-structure.

Definition at line 208 of file kpoints.F90.

◆ downsampling

integer, dimension(:), allocatable kpoints_oct_m::kpoints_t::downsampling
private

downsampling coefficients

Definition at line 210 of file kpoints.F90.

◆ symm

type(symmetries_t), pointer kpoints_oct_m::kpoints_t::symm => null()
private

Definition at line 212 of file kpoints.F90.

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