wann_slwf_type Derived Type

type, public :: wann_slwf_type

================================================== Contains parameters that control the selective localisation and constrained centres algorithm ==================================================


Inherited by

type~~wann_slwf_type~~InheritedByGraph type~wann_slwf_type wann_slwf_type type~wann_control_type wann_control_type type~wann_control_type->type~wann_slwf_type constrain type~lib_common_type lib_common_type type~lib_common_type->type~wann_control_type wann_control

Components

Type Visibility Attributes Name Initial
integer, public :: slwf_num

Number of objective Wannier functions (others excluded from spread functional)
logical, public :: selective_loc = .false.

Selective localization
logical, public :: constrain = .false.

Constrained centres in Cartesian coordinates in angstrom.
real(kind=dp), public, allocatable :: centres(:,:)
real(kind=dp), public :: lambda = 1.0_dp

Centre constraints for each Wannier function. Co-ordinates of centre constraint defaults to centre of trial orbital. Individual Lagrange multipliers, lambdas, default to global Lagrange multiplier.

Source Code

  type wann_slwf_type
    !!==================================================
    !! Contains parameters that control the selective localisation and constrained centres algorithm
    !!==================================================
    integer :: slwf_num !num_wann
    !! Number of objective Wannier functions (others excluded from spread functional)
    logical :: selective_loc = .false.
    !! Selective localization
    logical :: constrain = .false.
    !! Constrained centres in Cartesian coordinates in angstrom.
    real(kind=dp), allocatable :: centres(:, :)
    real(kind=dp) :: lambda = 1.0_dp
    !! Centre constraints for each Wannier function. Co-ordinates of centre constraint defaults
    !! to centre of trial orbital. Individual Lagrange multipliers, lambdas, default to global Lagrange multiplier.
  end type wann_slwf_type