pw90_berry_mod_type Derived Type

type, public :: pw90_berry_mod_type

================================================== Contains variables for the berry module of postw90 ==================================================


Inherits

type~~pw90_berry_mod_type~~InheritsGraph type~pw90_berry_mod_type pw90_berry_mod_type type~kmesh_spacing_type kmesh_spacing_type type~pw90_berry_mod_type->type~kmesh_spacing_type kmesh type~pw90_smearing_type pw90_smearing_type type~pw90_berry_mod_type->type~pw90_smearing_type kubo_smearing

Components

Type Visibility Attributes Name Initial
character(len=120), public :: task = ' '
type(kmesh_spacing_type), public :: kmesh
integer, public :: curv_adpt_kmesh = 1
real(kind=dp), public :: curv_adpt_kmesh_thresh = 100.0_dp
character(len=20), public :: curv_unit = 'ang2'
type(pw90_smearing_type), public :: kubo_smearing
integer, public :: sc_phase_conv = 1
real(kind=dp), public :: sc_eta = 0.04_dp
real(kind=dp), public :: sc_w_thr = 5.0d0
logical, public :: sc_use_eta_corr = .true.
logical, public :: wanint_kpoint_file = .false.
logical, public :: transl_inv = .false.
logical, public :: transl_inv_full = .false.
logical, public :: guiding_centres = .false.
real(kind=dp), public :: kdotp_kpoint(3) = 0.0_dp
integer, public, allocatable :: kdotp_bands(:)
integer, public :: kubo_nfreq
complex(kind=dp), public, allocatable :: kubo_freq_list(:)
real(kind=dp), public :: kubo_eigval_max
logical, public :: tetrahedron_method
logical, public :: tetrahedron_higher_correction
real(kind=dp), public :: tetrahedron_cutoff
real(kind=dp), public :: tetrahedron_avoid_degeneracy

Source Code

  type pw90_berry_mod_type
    !!==================================================
    !! Contains variables for the berry module of postw90
    !!==================================================
    character(len=120) :: task = ' '
    type(kmesh_spacing_type) :: kmesh
    integer :: curv_adpt_kmesh = 1
    real(kind=dp) :: curv_adpt_kmesh_thresh = 100.0_dp
    character(len=20) :: curv_unit = 'ang2' ! postw90/kpath, kslice as well
    type(pw90_smearing_type) :: kubo_smearing ! defaults to global values
    integer :: sc_phase_conv = 1
    real(kind=dp) :: sc_eta = 0.04_dp ! also postw90/wan_ham
    real(kind=dp) :: sc_w_thr = 5.0d0
    logical :: sc_use_eta_corr = .true.
    logical :: wanint_kpoint_file = .false. ! also postw90/spin, postw90/dos, postw90.F90
    logical :: transl_inv = .false. !also used in postw90/get_oper, postw90/gyrotropic
    logical :: transl_inv_full = .false.
    logical :: guiding_centres = .false.
    real(kind=dp) :: kdotp_kpoint(3) = 0.0_dp
    integer, allocatable :: kdotp_bands(:)
    integer :: kubo_nfreq
    complex(kind=dp), allocatable :: kubo_freq_list(:)
    real(kind=dp) :: kubo_eigval_max
    ! + Module tetrahedron
    !type(pw90_tetrahedron_type) :: tetrahedron
    logical :: tetrahedron_method
    logical :: tetrahedron_higher_correction
    real(kind=dp) :: tetrahedron_cutoff
    real(kind=dp) :: tetrahedron_avoid_degeneracy
  end type pw90_berry_mod_type