Interfaces

load_wannier90_data(seedname::String; bz::AbstractBZ=FBZ(), interp::AbstractWannierInterp=HamiltonianInterp, kwargs...)

Return a tuple (interp, bz) containing the requested Wannier interpolant, interp and the Brillouin zone bz to integrate over. The seedname should point to Wannier90 data to read in. Additional keywords are passed to the interpolant constructor, load_interp, while load_autobz can be referenced for Brillouin zone details. For a list of possible keywords, see subtypes(AbstractBZ) and using TypeTree; tt(AbstractWannierInterp).

load_interp(::Type{<:HamiltonianInterp}, seed;
    gauge=Wannier(), soc=nothing,
    compact=:N, precision=Float64, droptol=eps(precision), herm=true)

Load Hamiltonian coefficients from Wannier90 output "seed_hr.dat" into an AbstractHamiltonianInterp that interpolates h with unit period. The gauge keyword can be Wannier or Hamiltonian to set whether the coefficients are interpolated in the orbital basis, i.e. as is, or rotated into the band basis, i.e. the Hamiltonian eigenbasis. Additionally, the soc keyword can specify a SMatrix (from StaticArrays.jl) of twice the size of the coefficients in the seed file that is added to the Hamiltonian in orbital basis. For more details see SOCMatrix.

There are also several keywords to control the memory usage of the array: compact which may indicate the coefficient matrices are Hermitian, precision which sets the floating-point precision of the array, and droptol which skips coefficients under the given relative tolerance. Possible values of compact are:

• :N: do not store the coefficients in compact form
• :L: store the lower triangle of the coefficients
• :U: store the upper triangle of the coefficients
• :S: store the lower triangle of the symmetrized coefficients, (c+c')/2

Additionally, the herm keyword specifies whether to check if the coefficients give a Hermitian matrix-valued Fourier series and if so it returns a special Hermitian series evaluator with optimizations for faster evaluation in AutoBZ workflows. To get a more user-friendly series for experimental usage, use herm=false.

load_interp(::Type{<:BerryConnectionInterp}, seed;
    coord=Lattice(), soc=nothing,
    precision=Float64, compact=:N, droptol=eps(precision))

Load position operator coefficients from Wannier90 output "seed_r.dat" into a BerryConnectionInterp that interpolates (A1, A2, A3). Specify coord as Lattice or Cartesian to have the position operator interpolated in those coordinates.

load_interp(::Type{<:GradientVelocityInterp}, seed, A;
    gauge=Wannier(), vcomp=Whole(), coord=Lattice(), soc=nothing,
    precision=Float64, compact=:N, droptol=eps(precision), herm=true)

Load coefficients for a Hamiltonian and its derivatives from Wannier90 output "seed_hr.dat" into a GradientVelocityInterp that interpolates (h, v). Specify vcomp as Whole, Intra, or Inter to use certain transitions. Note these velocities are not gauge-covariant. Additionally, the herm keyword specifies whether to check if the coefficients give a Hermitian matrix-valued Fourier series and if so it returns a special Hermitian series evaluator with optimizations for faster evaluation in AutoBZ workflows. To get a more user-friendly series for experimental usage, use herm=false.

load_interp(::Type{<:CovariantVelocityInterp}, seed, A;
    gauge=Wannier(), vcomp=whole(), coord=Lattice(), soc=nothing,
    precision=Float64, compact=:N, droptol=eps(precision), herm=true)

Load coefficients for a Hamiltonian and its derivatives from Wannier90 output "seed_hr.dat" and "seed_r.dat" into a CovariantVelocityInterp that interpolates (h, v). Specify vcomp as Whole, Intra, or Inter to use certain transitions. These velocities are gauge-covariant. Additionally, the herm keyword specifies whether to check if the coefficients give a Hermitian matrix-valued Fourier series and if so it returns a special Hermitian series evaluator with optimizations for faster evaluation in AutoBZ workflows. To get a more user-friendly series for experimental usage, use herm=false.

load_interp(::Type{<:MassVelocityInterp}, seed, A;
    gauge=Wannier(), vcomp=Whole(), coord=Lattice(), soc=nothing,
    precision=Float64, compact=:N, droptol=eps(precision), herm=true)

Load coefficients for a Hamiltonian and its derivatives from Wannier90 output "seed_hr.dat" into a MassVelocityInterp that interpolates (h, v, μ). Specify vcomp as Whole, Intra, or Inter to use certain transitions. Note these operators are not gauge-covariant. Additionally, the herm keyword specifies whether to check if the coefficients give a Hermitian matrix-valued Fourier series and if so it returns a special Hermitian series evaluator with optimizations for faster evaluation in AutoBZ workflows. To get a more user-friendly series for experimental usage, use herm=false.

load_autobz(::AbstractBZ, seedname; kws...)

Automatically load a BZ using data from a "seedname.wout" file with the AutoBZCore.load_bz interface

load_pythtb_data(m, [species]; bz=FBZ(), interp=HamiltonianInterp, kws...)

Returns (interp, bz) from a PythTB model m for use with AutoBZ.jl solvers. Only supports spinless, fully-periodic systems. Supplying a list of atomic species is helpful when chosing a bz of AutoBZCore.IBZ, since PythTB loses some information by combining the atomic and orbital indices into a multi-index. By default, species assigns a different element to orbitals at different positions. To call PythTB from Julia see e.g. PyCall.jl.