kmesh_info_type Derived Type

type, public :: kmesh_info_type

================================================== Contains derived information about the kmesh ==================================================


Inherited by

type~~kmesh_info_type~~InheritedByGraph type~kmesh_info_type kmesh_info_type type~lib_common_type lib_common_type type~lib_common_type->type~kmesh_info_type kmesh_info

Components

Type Visibility Attributes Name Initial
integer, public :: nnh
integer, public :: nntot
integer, public, allocatable :: nnlist(:,:)
integer, public, allocatable :: neigh(:,:)
integer, public, allocatable :: nncell(:,:,:)
integer, public, allocatable :: nnord(:,:)
integer, public, allocatable :: nninv(:,:)
integer, public, allocatable :: nnrev(:,:)
real(kind=dp), public :: wbtot
real(kind=dp), public, allocatable :: wb(:)
real(kind=dp), public, allocatable :: bk(:,:,:)
real(kind=dp), public, allocatable :: bka(:,:)
logical, public :: explicit_nnkpts

nnkpts block is in the input file (allowed only for post-proc setup)

Source Code

  type kmesh_info_type
    !!==================================================
    !! Contains derived information about the kmesh
    !!==================================================
    integer              :: nnh               ! the number of b-directions (bka)
    integer              :: nntot             ! total number of neighbours for each k-point
    integer, allocatable :: nnlist(:, :)      ! list of neighbours for each k-point
    integer, allocatable :: neigh(:, :)
    integer, allocatable :: nncell(:, :, :)   ! gives BZ of each neighbour of each k-point
    ! JJ the following two arrays allow the Stengel-Spaldin method to be used without sorting b-vectors globally
    ! the order of b-vectors is explicit in ".mmn" files, but unfortunately not in ".uHu" files
    ! these arrays could replace sorting bk(:,:, ik), but this is not exploited now
    ! these are alloc'd and assigned only in the use_ss_functional=t case
    integer, allocatable :: nnord(:, :)       ! ordering of b-vectors: bk(:,nnord(nn,ik),ik) = bk(:,nn,1)
    integer, allocatable :: nninv(:, :)       ! ordering of b-vectors: bk(:,nninv(nn,ik),1)  = bk(:,nn,ik)
    integer, allocatable :: nnrev(:, :)       ! ordering of b-vectors: bk(:,nnrev(nn,ik),ik) = - bk(:,nn,1) (opposite vec)
    real(kind=dp)              :: wbtot
    real(kind=dp), allocatable :: wb(:)       ! weights associated with neighbours of each k-point
    real(kind=dp), allocatable :: bk(:, :, :) ! the b-vectors that go from each k-point to its neighbours
    real(kind=dp), allocatable :: bka(:, :)   ! the b-directions from 1st k-point to its neighbours
    logical :: explicit_nnkpts
    !! nnkpts block is in the input file (allowed only for post-proc setup)
  end type kmesh_info_type