Wannier90 files

Warning

Several APIs (for example read_amn, write_amn, read_chk, and write_chk) support Fortran unformatted (binary) files. Those files are compiler/platform dependent, so portability across all environments is not guaranteed.

Prefer text formats for maximum interoperability, and use binary when you need compatibility with a specific upstream/downstream toolchain.

Current tests cover:

Linux + gfortran 11.2

Public API

WannierIO.read_amn Function

julia

read_amn(file)
read_amn(file, ::FortranText)
read_amn(file, ::FortranBinaryStream)

Read wannier90 amn file.

Arguments

file: The name of the input file, or an IO.

Return

A: dense array of size n_bands × n_wann × n_kpts.
header: first line of the file

Note there are three versions of this function: the 1st one is a wrapper function that automatically detect the format (text or binary) of the file, and does some additional pretty printing to give user a quick hint of the dimensions of the A matrix; it internally calls the 2nd or the 3rd version for actual reading.

Wannier90 only has Fortran text format for amn, however I wrote a custom version of QE pw2wannier90.x that can output Fortran binary format (using Fortran stream IO) to save some disk space. The 1st function auto detect the file format so it is transparent to the user.

WannierIO.write_amn Function

julia

write_amn(file, A; header=default_header(), binary=false)
write_amn(file, A, ::FortranText; header=default_header())
write_amn(file, A, ::FortranBinaryStream; header=default_header())

Write wannier90 amn file.

Arguments

file: The name of the output file, or an IO.
A: dense array of size n_bands × n_wann × n_kpts

Keyword arguments

header: 1st line of the file
binary: write as Fortran unformatted file, which is the Wannier90 default. Here the binary kwargs is provided for convenience.

Same as read_amn there are three versions of this function, the 1st one is a wrapper function, it calls the 2nd or the 3rd version depending on the binary kwargs.

WannierIO.read_w90_band Method

julia

read_w90_band(prefix, recip_lattice)

Arguments

prefix: prefix of the output files prefix_band.dat, prefix_band.kpt, and prefix_band.labelinfo.dat
recip_lattice: each column is a reciprocal lattice vector in Å.

Return

kpath: a CrystalBase.KPath object
eigenvalues: n_bands × n_kpts matrix of band energies

Note

The read_w90_band(prefix) function returns a NamedTuple containing basis variables such as kpoints, symmetry_point_indices, etc. Here, once we know the recip_lattice, we can return a more convenient KPath.

WannierIO.read_w90_band Method

julia

read_w90_band(prefix)

Read prefix_band.dat, prefix_band.kpt, prefix_band.labelinfo.dat.

Arguments

prefix: prefix of the filenames (or called seedname in wannier90), NOT the full filename.

Return

x: n_kpts, x axis value of kpath, in cartesian length
eigenvalues: n_bands × n_kpts matrix of band energies
kpoints: a vector of length n_kpts, fractional coordinates
kweights: a vector of length n_kpts, weights of kpoints
symmetry_point_indices: index of high-symmetry points in prefix_band.dat
symmetry_point_labels: name of high-symmetry points

WannierIO.read_w90_band_dat Method

julia

read_w90_band_dat(io)

Read prefix_band.dat file generated by wannier90.x, or prefix-band.dat file generated by postw90.x.

Return

x: n_kpts, x axis value of kpath, in cartesian length
eigenvalues: n_bands × n_kpts matrix of band energies
extras: optional (the postw90.x might generate a file with a third column), same size as eigenvalues, often the color of each eigenvalue, e.g., spin projection

WannierIO.read_w90_band_kpt Method

julia

read_w90_band_kpt(io)

Read a prefix_band.kpt file.

Return

kpoints: a vector of length n_kpts, fractional coordinates
kweights: a vector of length n_kpts, weights of kpoints

WannierIO.read_w90_band_labelinfo_dat Method

julia

read_w90_band_labelinfo_dat(io)

Read prefix_band.labelinfo file.

Return

symmetry_point_indices: index of high-symmetry points in prefix_band.dat
symmetry_point_labels: name of high-symmetry points

WannierIO.write_w90_band Method

julia

write_w90_band(prefix, kpath, eigenvalues)

Write prefix_band.dat, prefix_band.kpt, prefix_band.labelinfo.dat.

This is a more user-friendly version that works with CrystalBase.KPath; the WannierIO.write_w90_band(prefix; kwargs...) is the low-level version. eigenvalues is an n_bands × n_kpts matrix of band energies.

WannierIO.write_w90_band Method

julia

write_w90_band(
    prefix;
    x,
    eigenvalues,
    kpoints,
    kweights,
    symmetry_point_indices,
    symmetry_point_labels
)

Write prefix_band.dat, prefix_band.kpt, prefix_band.labelinfo.dat.

Arguments

prefix: prefix of prefix_band.dat, prefix_band.kpt, prefix_band.labelinfo.dat

Keyword Arguments

x: n_kpts, x axis value, in cartesian length
eigenvalues: n_bands × n_kpts matrix of band energies
kpoints: length-n_kpts vector, fractional coordinates
kweights: a vector of length n_kpts, weights of kpoints
symmetry_point_indices: index of high-symmetry points in prefix_band.dat
symmetry_point_labels: name of high-symmetry points

WannierIO.write_w90_band_dat Method

julia

write_w90_band_dat(io; x, eigenvalues, extras)

Write prefix_band.dat file.

Arguments

file: The name of the output file, or an IO.

Keyword Arguments

x: n_kpts, x axis value, in cartesian length
eigenvalues: n_bands × n_kpts matrix of band energies
extras: optional, same size as eigenvalues, will be written as the third column of prefix_band.dat. The prefix-band.dat file generated by postw90.x sometimes has a third column for e.g. the color of the eigenvalues

WannierIO.write_w90_band_kpt Method

julia

write_w90_band_kpt(io; kpoints, kweights)

Write prefix_band.kpt file.

Arguments

file: The name of the output file, or an IO.

Keyword Arguments

kpoints: length-n_kpts vector, fractional coordinates
kweights: n_kpts, optional, weights of kpoints, default to 1.0.

WannierIO.write_w90_band_labelinfo_dat Method

julia

write_w90_band_labelinfo_dat(
    io;
    x,
    kpoints,
    symmetry_point_indices,
    symmetry_point_labels
)

Write prefix_band.labelinfo.dat file.

Arguments

file: The name of the output file, or an IO.

Keyword Arguments

x: length-n_kpts x-axis coordinates (Cartesian path length)
kpoints: length-n_kpts vector of fractional coordinates
symmetry_point_indices: indices of high-symmetry points along the path
symmetry_point_labels: labels of high-symmetry points

WannierIO.gauge_matrices Method

julia

gauge_matrices(chk)

Extract the combined U = Udis * Uml matrices from Chk.

WannierIO.gauge_matrices_dis Method

julia

gauge_matrices_dis(chk)

Extract disentanglement Udis matrices from Chk.

WannierIO.read_chk Method

julia

read_chk(filename)
read_chk(file, ::FortranText)
read_chk(file, ::FortranBinary)

Read wannier90 chk checkpoint file.

Arguments

file: The name of the input file, or an IO.

Similar to read_amn, the 1st version auto detect chk file format (binary or text) and read it.

WannierIO.write_chk Function

julia

write_chk(filename, chk::Chk; binary=false)
write_chk(file, chk::Chk, ::FortranText)
write_chk(file, chk::Chk, ::FortranBinary)

Write wannier90 chk file.

Similar to write_amn, the 1st version is a convenience wrapper.

Arguments

file: The name of the output file, or an IO.
chk: the Chk struct

Keyword arguments

binary: write as Fortran binary file or not. Although wannier90 default is Fortran binary format, here the default is false since Fortran binary depends on compiler and platform, so it is not guaranteed to always work.

WannierIO.read_eig Function

julia

read_eig(file)
read_eig(file, ::FortranText)
read_eig(file, ::FortranBinaryStream)

Read the wannier90 eig file.

Arguments

file: The name of the input file, or an IO.

Return

eigenvalues: a matrix of size n_bands × n_kpts

The 1st version is a convenience wrapper function for the 2nd and 3rd versions.

WannierIO.write_eig Function

julia

write_eig(file, eigenvalues; binary=false)
write_eig(file, eigenvalues, ::FortranText)
write_eig(file, eigenvalues, ::FortranBinaryStream)

Write eig file.

Arguments

file: The name of the output file, or an IO.
eigenvalues: a matrix of size n_bands × n_kpts

Keyword arguments

binary: if true write in Fortran binary format.

WannierIO.write_HH_R_dat Method

julia

write_HH_R_dat(io, hhr)

Write the real space Hamiltonian to a prefix_HH_R.dat file.

Arguments

file: The name of the output file, or an IO.
hhr: a HHRDat struct

Note

Wannier90 postw90.x has a hidden input parameter effective_model, setting it to true and postw90.x will read this HH_R.dat to fill the real space Hamiltonian, and do subsequent Wannier interpolation, e.g., in BoltzWann. However, the vanilla postw90.x code does not take into account the degeneracy of R vectors, and also does not use MDRS interpolation. I have modified the postw90.x code to use MDRS, and also changed a bit the number of digits for the Hamiltonian in HH_R.dat, so that it is the same as the prefix_tb.dat file, i.e., from Fortran F12.6 to E15.8.

WannierIO.read_w90_hr_dat Method

julia

read_w90_hr_dat(io)

Read prefix_hr.dat.

Return

Rvectors: -vectors on which operators are defined
Rdegens: degeneracies of each -vector
H: Hamiltonian
header: the first line of the file

WannierIO.write_w90_hr_dat Method

julia

write_w90_hr_dat(io, hrdat)

Write prefix_hr.dat.

Arguments

See the fields of HrDat.

WannierIO.read_isym Method

julia

read_isym(io_or_filename)

Read prefix.isym and convert to the standard Seitz convention.

Equivalent to Isym(read_isym_raw(filename)); see Isym(::RawIsym) for the conversion and Isym for the conventions of the returned struct.

WannierIO.read_isym_raw Method

julia

read_isym_raw(io)

Read prefix.isym without any convention conversion.

The returned RawIsym mirrors the file (QE conventions); use it for debugging and direct comparison with pw2wannier90. For everything else use read_isym, which returns the standard Seitz convention.

WannierIO.read_mmn Function

julia

read_mmn(file)
read_mmn(file, ::FortranText)
read_mmn(file, ::FortranBinaryStream)

Read wannier90 mmn file.

Arguments

file: The name of the input file, or an IO.

Return

Mmn struct containing the data in the file

WannierIO.write_mmn Function

julia

write_mmn(file, mmn; binary=false)
write_mmn(file, mmn, ::FortranText)
write_mmn(file, mmn, ::FortranBinaryStream)

Write wannier90 mmn file.

Arguments

file: The name of the output file, or an IO.
mmn: a Mmn struct

Keyword arguments

binary: if true write in Fortran binary format

WannierIO.Nnkp Type

Container for wannier90 nnkp data.

Each field mirrors one block of the file. A projection block the file does not have is nothing: wannier90 writes exactly one of projections (spinless) and spinor_projections (spinor), which may be empty when auto_projections is used.

julia

struct Nnkp{T<:Real}

Fields

lattice: real_lattice block, each column is a lattice vector, in Å
recip_lattice: recip_lattice block, each column is a reciprocal lattice vector, in Å⁻¹
kpoints: kpoints block, length-n_kpts vector, fractional coordinates
projections: projections block, or nothing if the file has none
spinor_projections: spinor_projections block, or nothing if the file has none
auto_projections: auto_projections block: the number of Wannier functions for automatic initial projections, or nothing if the file has none
kpb_k: nnkpts block: index of the neighboring kpoint, n_bvecs × n_kpts
kpb_G: nnkpts block: translation of the neighboring kpoint, fractional w.r.t. recip_lattice, n_bvecs × n_kpts. b = kpoints[kpb_k[ib, ik]] + kpb_G[ib, ik] - kpoints[ik] is the ib-th bvector of the ik-th kpoint.
exclude_bands: exclude_bands block, band indices excluded from the calculation

WannierIO.Nnkp Method

julia

Nnkp(; lattice, recip_lattice, kpoints, kpb_k, kpb_G,
     projections = nothing, spinor_projections = nothing,
     auto_projections = nothing, exclude_bands = Int[])

Construct a Nnkp from its blocks; the optional blocks default to absent.

WannierIO.read_nnkp Function

julia

read_nnkp(file)
read_nnkp(file, ::W90InputText)
read_nnkp(file, ::W90InputToml)

Read wannier90 nnkp file.

Arguments

file: The name of the input file, or an IO.

Return

a Nnkp struct, one field per block of the file

Wannier90 nnkp file is a plain text format, the 2nd version reads nnkp file in Wannier90 format. The thrid version read a TOML-format nnkp file, which is defined by this package, see write_nnkp. The 1st version auto detects the format and parse it.

WannierIO.write_nnkp Function

julia

write_nnkp(file, nnkp; header)
write_nnkp(file, nnkp, ::W90InputText; header)
write_nnkp(file, nnkp, ::W90InputToml; header)

Write a nnkp file that can be used by DFT codes, e.g., QE pw2wannier90.

Arguments

file: The name of the output file, or an IO.
nnkp: a Nnkp; each block that is not nothing is written

Keyword arguments

header: first line of the file

WannierIO.format_projections Method

julia

format_projections(projections) -> String

The begin projections ... end projections block of a .win file for the HydrogenOrbitals projections, one f=…:l=…,mr=…:z=…:x=… line per orbital (fractional centers, Cartesian axes; :r=… and :zona=… when not the default 1). For SpinorHydrogenOrbitals (which need spinors = .true.), consecutive spin-up and spin-down copies of one orbital with a common quantization axis are written as one line with (u,d)[…], single ones with (u)[…] or (d)[…].

See also parse_projections for the inverse.

WannierIO.parse_projections Function

julia

parse_projections(win)
parse_projections(lines, lattice, atoms; spinors = false)
parse_projections(lines, crystal::Crystal; spinors = false)

Expand the projections block of a win file into the orbitals that wannier90.x -pp writes to the nnkp file: a Vector{HydrogenOrbital}, or with spinors a Vector{SpinorHydrogenOrbital}.

The first form takes a parsed win (read_win) and checks that the block defines at least num_wann orbitals. The second takes the raw lines of the block, the lattice vectors as columns (Å), and the atoms_frac pairs label => fractional position. The third takes them from a Crystal, whose atom_labels must then be valid element labels; the second also accepts dummy labels such as X1.

The syntax is that of wannier90, case insensitive and ignoring spaces: an optional first line Ang or Bohr (the unit of c=), then one site:orbitals[:modifiers][(spins)][[spin axis]] per line, where

site is c=x,y,z (Cartesian), f=x,y,z (fractional), or an atom label, which expands to every atom of that label, in the order of atoms;
orbitals are ;-separated groups, each either l=… with an optional ,mr=…,… list, or ,-separated names (s, p, px, dxy, fz3, sp3, sp3-1, …);
modifiers are z=x,y,z, x=x,y,z, r=n and zona=α, separated by :;
(u), (d) or (u,d) (default) selects the spin components and [x,y,z] the spin quantization axis (default [0,0,1]), both only with spinors.

As in wannier90, the orbitals of a line are ordered by site, then l (hybrids l < 0 first), then mr, then spin (up first), whatever the order in which they are written; the axes are normalized and made orthogonal. A nonorthogonal x= of the axially symmetric pz, dz2, fz3 is replaced by the first of x̂, ŷ orthogonalized against z=, where wannier90 draws a random axis. Throws an ArgumentError for random projections, which wannier90 draws from an unseeded generator, and, more strictly than wannier90, for text after a closing ) or ] and for unknown modifiers, which it ignores.

See also format_projections for the inverse.

WannierIO.read_w90_r_dat Method

julia

read_w90_r_dat(io)

Read prefix_r.dat.

Return

RDat struct containing the data in the file

WannierIO.write_w90_r_dat Method

julia

write_w90_r_dat(io, rdat)

Write prefix_r.dat.

Arguments

See the fields of RDat.

WannierIO.read_spn Function

julia

read_spn(filename)
read_spn(file, ::FortranText)
read_spn(file, ::FortranBinary)

Read the wannier90 spn file.

Arguments

file: The name of the input file, or an IO.

Return

Spn struct containing the data in the file

WannierIO.write_spn Function

julia

write_spn(filename, spn; binary=false)
write_spn(file, spn, ::FortranText)
write_spn(file, spn, ::FortranBinary)

Write the spn file.

Arguments

file: The name of the output file, or an IO.
spn: a Spn struct

WannierIO.read_w90_tb_dat Method

julia

read_w90_tb_dat(io)

Read prefix_tb.dat.

Return

TbDat struct containing the data in the file

WannierIO.write_w90_tb_dat Method

julia

write_w90_tb_dat(io, tbdat)

Write prefix_tb.dat.

Arguments

See the fields of TbDat.

WannierIO.read_uHu Function

julia

read_uHu(filename)
read_uHu(file, ::FortranText; transpose_band_indices=true)
read_uHu(file, ::FortranBinary; transpose_band_indices=true)

Read the wannier90 uHu file.

Arguments

file: The name of the input file, or an IO.

Keyword Arguments

transpose_band_indices: QE pw2wannier90.x writes the matrix in a strange transposed manner; if reading a QE-generated uHu file, this flag should be true to restore the band indices order, so that the returned matrix has the correct order, i.e., uHu[ik][ib1, ib2][m, n] is

Return

uHu: a length-n_kpts vector, each element is a n_bvecs * n_bvecs matrix, then each element is a n_bands * n_bands matrix
header: 1st line of the file

WannierIO.write_uHu Function

julia

write_uHu(filename, uHu; binary=false, header)
write_uHu(file, uHu, ::FortranText; header)
write_uHu(file, uHu, ::FortranBinary; header)

Write the uHu file.

Arguments

file: The name of the output file, or an IO.
uHu: a length-n_kpts vector, each element is a n_bvecs * n_bvecs matrix, then each element is a n_bands * n_bands matrix

Keyword Arguments

transpose_band_indices: see read_uHu

WannierIO.read_uIu Function

julia

read_uIu(filename)
read_uIu(file, ::FortranText; transpose_band_indices=true)
read_uIu(file, ::FortranBinary; transpose_band_indices=true)

Read the wannier90 uIu file.

Arguments

file: The name of the input file, or an IO.

Keyword Arguments

transpose_band_indices: QE pw2wannier90.x writes the matrix in a strange transposed manner; if reading a QE-generated uIu file, this flag should be true to restore the band indices order, so that the returned matrix has the correct order, i.e., uIu[ik][ib1, ib2][m, n] is

Return

uIu: a length-n_kpts vector, each element is a n_bvecs * n_bvecs matrix, then each element is a n_bands * n_bands matrix
header: 1st line of the file

WannierIO.write_uIu Function

julia

write_uIu(filename, uIu; binary=false, header)
write_uIu(file, uIu, ::FortranText; header)
write_uIu(file, uIu, ::FortranBinary; header)

Write the uIu file.

Arguments

file: The name of the output file, or an IO.
uIu: a length-n_kpts vector, each element is a n_bvecs * n_bvecs matrix, then each element is a n_bands * n_bands matrix

Keyword Arguments

transpose_band_indices: see read_uIu

WannierIO.read_u_mat Method

julia

read_u_mat(file)

Read wannier90 prefix_u.mat or prefix_u_dis.mat file.

Arguments

file: The name of the input file, or an IO.

Return

U: Udis (for disentanglement) or U (for maximal localization) matrices, array of size n_bands × n_wann × n_kpts
kpoints: fractional kpoint coordinates
header: 1st line of the file

Warning

The wannier90 output prefix_u_dis.mat internally sorts the band indices according to the disnentanglement window, therefore it can be different from the original Bloch states, see the code and comments in gauge_matrices_dis.

WannierIO.write_u_mat Method

julia

write_u_mat(file, U, kpoints; header=default_header(), digits=10)

Write wannier90 prefix_u.mat or prefix_u_dis.mat file.

Arguments

file: The name of the output file, or an IO.
U: Udis (for disentanglement) or U (for maximal localization) matrices
kpoints: fractional kpoint coordinates

Keyword arguments

header: 1st line of the file, optional
digits: decimal digits of every real number; wannier90 writes 10, and its free-format reader accepts more. Use 16 to store a Float64 gauge losslessly.

Warning

The wannier90 output prefix_u_dis.mat internally sorts the band indices according to the disnentanglement window, therefore it can be different from the original Bloch states, see the code and comments in gauge_matrices_dis. This function just writes whatever is inside the input U matrix, without consider the order of disentanglement window.

WannierIO.read_unk Function

julia

read_unk(filename)
read_unk(file, ::FortranText)
read_unk(file, ::FortranBinary)

Read wannier90 UNK file for the periodic part of Bloch wavefunctions.

Arguments

file: The name of the input file, or an IO.

Return

ik: k-point index, start from 1
Ψ: periodic part of Bloch wavefunctions in real space, size = (n_gx, n_gy, n_gz, n_bands, n_spin)

WannierIO.write_unk Function

julia

write_unk(filename, ik, Ψ; binary=false)
write_unk(file, ik, Ψ, ::FortranText)
write_unk(file, ik, Ψ, ::FortranBinary)

Write UNK file for the periodic part of Bloch wavefunctions.

Arguments

file: The name of the output file, or an IO.
ik: at which kpoint? start from 1
Ψ: Bloch wavefunctions, size(Ψ) = (n_gx, n_gy, n_gz, n_bands, n_spin)

Keyword arguments

binary: write as Fortran unformatted file

WannierIO.read_win Function

julia

read_win(file; standardize=true)
read_win(file, ::W90InputText; standardize=true)
read_win(file, ::W90InputToml; standardize=true)

Read wannier90 input win file.

Arguments

file: The name of the input file, or an IO.

Keyword Arguments

standardize: sanity check and fix the input parameters, e.g., set num_bands = num_wann if num_bands is not specified, convert atoms_cart always to atoms_frac, etc. See also standardize_win!.

WannierIO.write_win Function

julia

write_win(file, params; header)
write_win(file, params, ::W90InputText; header)
write_win(file, params, ::W90InputToml; header)

Write input parameters into a wannier90 win file.

Arguments

file: The name of the output file, or an IO.
params: a Dict (or OrderedDict) of parameters to be written into the win file

Examples

julia

using OrderedCollections, WannierIO

params = OrderedDict(
    "num_wann" => 4,
    "num_bands" => 4,
    # unit_cell_cart is a matrix, its columns are the lattice vectors in angstrom
    "unit_cell_cart" => [
        0.0      2.71527  2.71527
        2.71527  0.0      2.71527
        2.71527  2.71527  0.0
    ],
    # atoms_frac is a vector of pairs of atom_label and fractional coordinates
    "atoms_frac" => [
        "Si" => [0.0, 0.0, 0.0],
        "Si" => [0.25, 0.25, 0.25],
    ],
    # each element in projections will be written as a line in the win file
    "projections" => [
        "random",
    ],
    "kpoint_path" => [
        ["G" => [0.0, 0.0, 0.0], "X" => [0.5, 0.0, 0.5]],
        ["X" => [0.5, 0.0, 0.5], "U" => [0.625, 0.25, 0.625]],
    ],
    "mp_grid" => [2, 2, 2],
    # kpoints is a matrix, its columns are the fractional coordinates
    "kpoints" => [
        [0.0, 0.0, 0.0],
        [0.0, 0.0, 0.5],
        [0.0, 0.5, 0.0],
        [0.0, 0.5, 0.5],
        [0.5, 0.0, 0.0],
        [0.5, 0.0, 0.5],
        [0.5, 0.5, 0.0],
        [0.5, 0.5, 0.5],
    ],
    # additional parameters, e.g.,
    "num_iter" => 500,
)
write_win("silicon.win", params)

WannierIO.read_wout Method

julia

read_wout(io; iterations)

Parse wannier90 wout file.

Keyword Arguments

iterations: if true, parse all the iterations of disentanglement and maximal localization. Default is false.

Return

lattice: each column is a lattice vector in Å
recip_lattice: each column is a reciprocal lattice vector in Å⁻¹
atom_labels: atomic labels
atom_positions: in fractional coordinates
kgrid: kpoint grid used in Wannierization
centers: center of each final WF, in Å
spreads: spread of each final WF, in Å²
sum_centers: sum of final WF centers, in Å
sum_spreads: sum of final WF spreads, in Å²
ΩI, ΩD, ΩOD, Ωtotal: final spread (components) in Å²
phase_factors: optional, global (multiplicative) phase factor for obtaining real-valued (or close to real) MLWFs
im_re_ratios: optional, maximum Im/Re ratio
iterations: disentanglement and max localization convergence history, only parsed when kwarg iterations=true

WannierIO.read_w90_wsvec_dat Method

julia

read_w90_wsvec_dat(io)

Read prefix_wsvec.dat.

Return

WsvecDat struct containing the data in the file

WannierIO.write_w90_wsvec_dat Method

julia

write_w90_wsvec_dat(io, wsvec)

Write prefix_wsvec.dat.

Private API

Lower-level helpers and internal utilities are documented here for power users. Most users should prefer the exported high-level functions above.

WannierIO.default_band_kpt_kweights Method

julia

default_band_kpt_kweights(kpoints)

Wannier90 default kweights in prefix_band.kpt is all 1.0.

WannierIO.read_w90_band_kpt_labelinfo Method

julia

read_w90_band_kpt_labelinfo(prefix, recip_lattice)

Read kpoints and labels from wannier90 formats: prefix_band.kpt, prefix_band.labelinfo.dat.

Arguments

prefix: the prefix of the input files prefix_band.kpt and prefix_band.labelinfo.dat
recip_lattice: the reciprocal lattice matrix

Returns

kpath: a CrystalBase.KPath object

WannierIO.write_w90_band_kpt_labelinfo Method

julia

write_w90_band_kpt_labelinfo(prefix, kpath)

Write kpoints into wannier90 formats: prefix_band.kpt, prefix_band.labelinfo.dat.

Arguments

prefix: the prefix of the output files prefix_band.kpt and prefix_band.labelinfo.dat
kpath: a CrystalBase.KPath object

Tip

This allows writing auto generated high-symmetry kpoints and labels from crystal structure (by CrystalBase.KPath(::Crystal)) into files. Then other codes can use the kpoints for band structure calculations, e.g., QE pw.x bands calculation, or in the win input file for Wannier90.

Example

julia

using Spglib, Brillouin, CrystalBase, WannierIO
win = read_win("si2.win")
# Set the number of kpoints along the 1st segment to 100 points
kp = KPath(Crystal(win); n_points_first_segment = 100)
write_w90_band_kpt_labelinfo("si2", kp)

WannierIO.Chk Type

Struct for storing matrices in prefix.chk file.

julia

struct Chk{T<:Real}

One-to-one mapping to the wannier90 chk file, but renaming the variable names so that they are consistent with the rest of the code.

Fields

header: The header line, usually contains date and time
n_bands: number of bands, can be auto set in constructor according to dimensions of other variables
n_exclude_bands: number of excluded bands, can be auto set in constructor
exclude_bands: Indices of excluded bands, starts from 1. Vector of integers, size: n_exclude_bands
lattice: Matrix of size 3 x 3, each column is a lattice vector in Å unit
recip_lattice: Matrix of size 3 x 3, each column is a reciprocal lattice vector in Å⁻¹ unit
n_kpts: number of kpoints, can be auto set in constructor
kgrid: dimensions of kpoint grid, 3 integers
kpoints: kpoint coordinates, fractional, length-n_kpts vector
n_bvecs: number of b-vectors, can be auto set in constructor
n_wann: number of Wannier functions, can be auto set in constructor
checkpoint: a string to indicate the current step (after disentanglement, after maximal localization, ...) in wannier90
have_disentangled: Have finished disentanglement or not
ΩI: Omega invariant part of MV spreads, in Å² unit
dis_bands: Indices of bands taking part in disentanglement, not frozen bands! stored as a dense n_bands × n_kpts boolean matrix. This is needed since W90 puts all the disentanglement bands in the first several rows of Udis, (and the first few columns of Udis are the frozen bands) so directly multiplying eigenvalues e.g. (Udis * U)' * diag(eigenvalues) * (Udis * U) is wrong!
n_dis: number of bands taking part in disentanglement at each kpoint. can be auto set in constructor from dis_bands
Udis: Semi-unitary matrix for disentanglement with size n_bands × n_wann × n_kpts, i.e., the u_matrix_opt in wannier90.
Uml: Unitary matrix for maximal localization with size n_wann × n_wann × n_kpts, i.e., the u_matrix in wannier90. The abbreviation ml stands for maximal localization, so as to differentiate from the (combined) unitary matrix U = Udis * Uml.
M: Wannier-gauge overlap matrix with size n_wann × n_wann × n_bvecs × n_kpts, i.e., the m_matrix in wannier90
r: Wannier function centers, length-n_wann vector, Cartesian coordinates in Å unit, i.e., the wannier_centres variable in wannier90
ω: Wannier function spreads, length-n_wann vector, Å² unit, i.e., the wannier_spreads variable in wannier90

WannierIO.Chk Method

julia

Chk(
    header,
    exclude_bands,
    lattice,
    recip_lattice,
    kgrid,
    kpoints,
    checkpoint,
    have_disentangled,
    ΩI,
    dis_bands,
    Udis,
    Uml,
    M,
    r,
    ω
)

Convenience constructor of Chk struct that auto set some fields.

Base.isapprox Method

julia

isapprox(a, b)

Compare two Chk objects.

WannierIO._check_eig_order Method

julia

_check_eig_order(eigenvalues; digits)

Check that eigenvalues are in order.

Some times there are small noises, use digits to set the number of digits for comparisons.

WannierIO._reshape_eig Method

julia

_reshape_eig(idx_b, idx_k, eig)

Reshape a vector of eigenvalues into a matrix of eigenvalues.

Auto detect the number of bands and kpoints.

WannierIO.HHRDat Type

Container for prefix_HH_R.dat data.

julia

struct HHRDat{T<:Real, IT<:Integer}

Fields

header: Header line
Rvectors: R vectors of length n_rvecs
Rdegens: Degeneracy vector for each R vector, or nothing
H: Hamiltonian with size n_wann × n_wann × n_rvecs

WannierIO.HrDat Type

Container for prefix_hr.dat data.

julia

struct HrDat{T<:Real, IT<:Integer}

Fields

header: Header line
Rvectors: R vectors on which operators are defined, length n_Rvecs
Rdegens: Degeneracies of each R vector, length n_Rvecs
H: Hamiltonian matrices in real space, with size n_wann × n_wann × n_Rvecs

WannierIO.Isym Type

Container for prefix.isym data in the standard Seitz convention. Produced by Isym(::RawIsym) (or directly by read_isym).

julia

struct Isym

Fields

header: Header line
n_symops: Number of symmetry operations
spinors: Whether spinors are considered
symops: Symmetry operations in standard Seitz convention
n_kpts_ibz: Number of IBZ kpoints
kpoints_ibz: IBZ kpoints in fractional coordinates
n_bands: Number of bands
littlegroup_reps: Little-group representation matrices d(ĥ, k), sparse in (ik_ibz, ig): only elements of the little group of each IBZ kpoint are present
n_wann: Number of Wannier functions
orbital_reps: Orbital representation matrices, dense in the operations: orbital_reps[ig] stores D(g_ig)

WannierIO.Isym Method

julia

Isym(raw)

Convert a RawIsym (file/QE conventions) to an Isym in the standard Seitz convention:

symmetry operations are converted by SymOp(::RawSymOp)
orbital_reps[ig] stores D(g_ig), the inverse of the raw entry repmat_wann[ig], which is the matrix of the exact inverse operation g_ig^{-1} (D^† for a unitary operation; for an antiunitary one, which acts as D K with K complex conjugation, the inverse acts as D^T K, so D is the transpose of the raw entry)
littlegroup_reps are copied unchanged (the file's d matrices are already the standard d(ĥ, k) = ⟨ψ_m|ĥ ψ_n⟩)

For spinors all three objects then share one SU(2) sign choice (u(g) or -u(g) for each operation), that of the u field of the operations: pw2wannier90 rotates the wave functions with u(g) and builds the raw orbital entry of g^{-1} with u(g)^†. Re-indexing the raw entry of the stored inverse element invs(ig) instead would flip the sign for some operations (the twofold rotations and mirrors), because the SU(2) matrix of the stored inverse is ±u(g)^{-1}.

WannierIO.LittleGroupRep Type

A representation matrix of an element of the little group of an IBZ kpoint, acting on the Bloch states:

(the column index is the original state), an n_bands × n_bands matrix. Identical in the raw and standard layers.

A vector of them is sparse: only the elements of the little group of each IBZ kpoint are present, so each entry carries its kpoint ik_ibz and operation ig.

WannierIO.OrbitalRep Type

A representation matrix acting on the trial orbitals (and on symmetry-adapted Wannier functions):

(the column index is the original orbital), an n_wann × n_wann matrix.

An OrbitalRep carries no operation index: a vector of them is dense and in the order of the symmetry operations, so orbital_reps[ig] belongs to symops[ig]. Pass the pair (zip(symops, orbital_reps)) where a single representation must know its operation.

Warning

In the raw layer (RawIsym), entry ig stores , the representation of the inverse operation, exactly as written by pw2wannier90. After Isym(::RawIsym), entry ig stores , its inverse, with the SU(2) sign choice of the u field of the operation (that of the little-group matrices). An antiunitary operation acts as ( complex conjugation).

WannierIO.RawIsym Type

Raw container for prefix.isym data, mirroring the file exactly.

julia

struct RawIsym

Fields

header: Header line
n_symops: Number of symmetry operations
spinors: Whether spinors are considered
symops: Symmetry operations in QE convention
n_kpts_ibz: Number of IBZ kpoints
kpoints_ibz: IBZ kpoints in fractional coordinates
n_bands: Number of bands
repmat_band: Representation matrices d(ĥ, k) for the little groups of all IBZ kpoints (file section Representation matrix of G_k)
n_wann: Number of Wannier functions
repmat_wann: Representation matrices for the Wannier functions, storing D(inv(g)) at index ig, the operation index the file gives for each entry (file section Rotation matrix of Wannier functions)

WannierIO.RawSymOp Type

A symmetry operation as stored in the isym file, in QE's convention. Field names follow the pw2wannier90 source variables.

Conventions (fractional coordinates):

kpoints: k' = s * k (with t_rev: k' = -s * k)
real space: g r = inv(s') * (r + ft)

WannierIO.SymOp Type

A symmetry operation in the standard (ITA) Seitz convention, all in fractional coordinates:

real space: g r = W * r + v
kpoints: k' = Wk * k where Wk = transpose(inv(W)) (with time_reversal: k' = -Wk * k)

WannierIO.SymOp Method

julia

SymOp(op)

Convert a RawSymOp (QE convention) to a SymOp (standard Seitz convention).

The conversion is

julia

W  = transpose(inv(s))    # real-space rotation, g r = W r + v
v  = W * ft               # translation
Wk = s                    # k-space rotation, k' = Wk k

WannierIO.Mmn Type

Container for wannier90 mmn data.

julia

struct Mmn{T<:Real, IT<:Integer}

Fields

header: Header line (1st line of the file)
M: Overlap matrices with size n_bands × n_bands × n_bvecs × n_kpts.
kpb_k: Neighbor kpoint indices with size n_bvecs × n_kpts.
kpb_G: Translation vectors for neighboring kpoints with size n_bvecs × n_kpts. The translation vector G is defined as b = kpoints[kpb_k[ib, ik]] + kpb_G[ib, ik] - kpoints[ik], where b is the ib-th bvector of the ik-th kpoint.

WannierIO._check_dimensions_M_kpb Method

julia

_check_dimensions_M_kpb(M, kpb_k, kpb_G)

WannierIO._check_dimensions_kpb Method

Check the dimensions between the quantities are consistent.

WannierIO.HydrogenOrbital Type

Hydrogen-like analytic orbitals.

Follows the definition in Wannier90, see https://wannier90.readthedocs.io/en/latest/user_guide/wannier90/postproc/#projections-block https://wannier90.readthedocs.io/en/latest/user_guide/wannier90/projections/

julia

struct HydrogenOrbital <: WannierIO.Orbital

Fields

center: 3 real numbers of the projection center, in fractional coordinates
n: positive integer, principle quantum number for the radial function
l: non-negative integer, angular momentum of real spherical harmonics
m: integer, magnetic quantum number ,
α: positive real number, controlling the spread of the radial function
zaxis: 3 real numbers, the z-axis from which the polar angle is measured, default is [0, 0, 1]
xaxis: 3 real numbers, the x-axis from which the azimuthal angle is measured, must be orthogonal to zaxis, default is [1, 0, 0]

WannierIO._nnkp_block_isend Method

Check if a line marks the end of a named block in an nnkp file.

WannierIO._nnkp_block_mustend Method

Assert that a line marks the end of a named block.

WannierIO._nnkp_block_nextline Method

Read one line from an nnkp block and strip surrounding whitespace.

WannierIO._nnkp_check_line Method

Check whether an nnkp line starts a block and return (isblock, block_name).

WannierIO._nnkp_check_required_blocks Method

Validate required nnkp blocks after parsing.

WannierIO._nnkp_from_params Method

Build a Nnkp from the parsed blocks, keyed by field name.

WannierIO._nnkp_parse_block! Method

Dispatch to nnkp block parsers and store parsed values in params.

WannierIO._nnkp_parse_block_auto_projections Method

Parse auto_projections block and return the number of Wannier functions.

WannierIO._nnkp_parse_block_exclude_bands Method

Parse exclude_bands block and return the excluded band indices.

WannierIO._nnkp_parse_block_kpoints Method

Parse kpoints block and return a vector of k-points.

WannierIO._nnkp_parse_block_nnkpts Method

Parse nnkpts block and return (kpb_k, kpb_G).

WannierIO._nnkp_parse_block_projections Method

Parse projections block and return a vector of HydrogenOrbital.

WannierIO._nnkp_parse_block_real_lattice Method

Parse real_lattice block and return a 3x3 lattice matrix.

WannierIO._nnkp_parse_block_recip_lattice Method

Parse recip_lattice block and return a 3x3 reciprocal lattice matrix.

WannierIO._nnkp_parse_block_spinor_projections Method

Parse spinor_projections block and return a vector of SpinorHydrogenOrbital.

WannierIO._nnkp_read_array Method

Parse a numeric line from nnkp blocks.

WannierIO._nnkp_skip_block Method

Skip unknown nnkp blocks by consuming lines up to the matching end <block>.

WannierIO._nnkp_toml_orbital Method

Construct an Orbital of type T from a TOML-parsed dict of its fields.

WannierIO._nnkp_write_block_auto_projections Method

Write auto_projections block.

WannierIO._nnkp_write_block_exclude_bands Method

Write exclude_bands block.

WannierIO._nnkp_write_block_kpoints Method

Write kpoints block.

WannierIO._nnkp_write_block_nnkpts Method

Write nnkpts block.

WannierIO._nnkp_write_block_projections Method

Write projections block.

WannierIO._nnkp_write_block_real_lattice Method

Write real_lattice block.

WannierIO._nnkp_write_block_recip_lattice Method

Write recip_lattice block.

WannierIO._nnkp_write_block_spinor_projections Method

Write spinor_projections block.

WannierIO._nnkp_write_header Method

Write nnkp header and fixed metadata line.

WannierIO._W90_ORBITAL_STATES Constant

The (l, mr) states of each named orbital of the w90 projection syntax.

WannierIO._n_mr Method

Number of mr states of the angular momentum l (l < 0: w90 hybrids).

WannierIO._orthonormal_axes Method

Normalize the zaxis and xaxis of the orbital (l, mr) and make them orthogonal, as w90 does: a nonorthogonal xaxis is projected onto the plane normal to zaxis if they are within 1e-2 of orthogonal, and replaced for the axially symmetric pz, dz2, fz3 (where w90 draws a random one, here the first of x̂, ŷ orthogonalized against zaxis).

WannierIO._parse_projection_coord Method

Parse a comma-separated triplet x,y,z, as w90 utility_string_to_coord.

WannierIO._parse_projection_line! Method

Append the orbitals of one projection line to projections.

WannierIO._projection_sites Method

Fractional centers of the site part (before the first :) of a projection line.

WannierIO._projection_states Method

The set of (l, mr) states of the angular part of a projection line.

WannierIO._strip_trailing_group Method

Remove a trailing […] (open = '[') or (…) (open = '(') group from s. Returns (rest, content), content === nothing if there is no group.

WannierIO.RDat Type

Container for prefix_r.dat data.

julia

struct RDat{T<:Real, IT<:Integer}

Fields

header: Header line
Rvectors: -vectors on which operators are defined
rx: x-component of position operator, size n_wann × n_wann × n_Rvecs
ry: y-component of position operator, size n_wann × n_wann × n_Rvecs
rz: z-component of position operator, size n_wann × n_wann × n_Rvecs

WannierIO.Spn Type

Container for wannier90 spn data.

julia

struct Spn{T<:Real}

Fields

header: Header line
Sx: Spin x matrices. A length-n_kpts vector, each element is a n_bands-by-n_bands matrix.
Sy: Spin y matrices. A length-n_kpts vector, each element is a n_bands-by-n_bands matrix.
Sz: Spin z matrices. A length-n_kpts vector, each element is a n_bands-by-n_bands matrix.

WannierIO.TbDat Type

Container for prefix_tb.dat data.

julia

struct TbDat{T<:Real, IT<:Integer}

Fields

header: Header line
lattice: Lattice matrix, columns are lattice vectors in Å
Rvectors: -vectors on which operators are defined
Rdegens: Degeneracies of each -vector
H: Hamiltonian matrices with size n_wann × n_wann × n_Rvecs
rx: x-component of position operator
ry: y-component of position operator
rz: z-component of position operator

CrystalBase.Crystal Method

julia

Crystal(win::AbstractDict)

Build a CrystalBase.Crystal from the unit_cell_cart and atoms_frac blocks of a parsed win file, see read_win.

Example

julia

win = read_win("si2.win")
crystal = Crystal(win)

WannierIO._win_block_isend Method

Check if a line marks the end of a named block in a win file.

WannierIO._win_block_mustend Method

Assert that a line marks the end of a named block, or raise an error.

WannierIO._win_block_nextline Method

Read the next non-empty line from a win file block, with optional case control.

Win files are case-insensitive, but some blocks (e.g., atoms_frac) preserve atomic labels. This function supports both via the :lower kwarg.

WannierIO._win_check_line Method

Check if a line starts a block (begins with 'begin ') or contains a key-value pair.

Returns (isblock, content) where content is the block name or key-value line.

WannierIO._win_check_required_params Method

julia

_win_check_required_params(kwargs)

WannierIO._win_convert_keyval_type Method

Convert a string value to the appropriate type based on value_type symbol.

WannierIO._win_convert_keyval_types! Method

Convert all key-value parameter strings to their appropriate types, in-place.

WannierIO._win_format_keyval Method

Format a key-value pair for output, handling special types like int3 and indices.

WannierIO._win_keyval_types Method

Return a dictionary mapping parameter names to their value types for parsing.

Used to determine how to parse key-value pairs from win files.

WannierIO._win_parse_block Method

Dispatch to the appropriate block parser based on the block name.

WannierIO._win_parse_block_atoms Method

Parse a atoms_frac or atoms_cart block from a win file.

Returns a vector of (atom_label => fractional/Cartesian coordinates) pairs.

WannierIO._win_parse_block_explicit_kpath Method

Parse a explicit_kpath block from a win file.

Returns a vector of k-point coordinates along the path.

WannierIO._win_parse_block_explicit_kpath_labels Method

Parse a explicit_kpath_labels block from a win file.

Returns a vector of (label => k-point) pairs for high-symmetry points.

WannierIO._win_parse_block_kpoint_path Method

Parse a kpoint_path block from a win file.

Returns a vector of segments, each containing (start_label => start_kpt, end_label => end_kpt) pairs.

WannierIO._win_parse_block_kpoints Method

Parse a kpoints block from a win file.

Returns a vector of k-point coordinates.

WannierIO._win_parse_block_string Method

Parse a generic block as a vector of strings (for unknown block types).

WannierIO._win_parse_block_unit_cell_cart Method

Parse a unit_cell_cart block from a win file.

Returns lattice vectors as a 3×3 matrix (columns are lattice vectors in angstrom).

WannierIO._win_parse_keyval Method

Parse a key-value line, separating key and value by = or : delimiters.

WannierIO._win_write_block_atoms_cart Method

Write a atoms_cart block to the output.

WannierIO._win_write_block_atoms_frac Method

Write a atoms_frac block to the output.

WannierIO._win_write_block_explicit_kpath Method

Write a explicit_kpath block to the output.

WannierIO._win_write_block_explicit_kpath_labels Method

Write a explicit_kpath_labels block to the output.

WannierIO._win_write_block_kpoint_path Method

Write a kpoint_path block to the output.

WannierIO._win_write_block_kpoints Method

Write a kpoints block to the output.

WannierIO._win_write_block_projections Method

Write a projections block to the output.

WannierIO._win_write_block_unit_cell_cart Method

Write a unit_cell_cart block to the output.

WannierIO._win_write_comment Method

Write a comment line to the output, prefixing with # if needed.

WannierIO._win_write_keyvals Method

Write all key-value parameters to the output stream.

WannierIO.standardize_win! Method

julia

standardize_win!(params)

Sanity check and add missing input parameters from a win file.

See also read_win.

WannierIO._wout_parse_atoms Method

Parse block

julia

|   Site       Fractional Coordinate          Cartesian Coordinate (Ang)     |
+----------------------------------------------------------------------------+
| Si   1   0.00000   0.00000   0.00000   |    0.00000   0.00000   0.00000    |
| Si   2   0.25000   0.25000   0.25000   |    1.35763   1.35763   1.35763    |
*----------------------------------------------------------------------------*

WannierIO._wout_parse_disentangle Method

Parse block

julia

                  Extraction of optimally-connected subspace
                  ------------------------------------------
+---------------------------------------------------------------------+<-- DIS
|  Iter     Omega_I(i-1)      Omega_I(i)      Delta (frac.)    Time   |<-- DIS
+---------------------------------------------------------------------+<-- DIS
      1      25.38943399      21.32896063       1.904E-01      0.00    <-- DIS
      2      21.53095611      20.16097533       6.795E-02      0.01    <-- DIS
      3      20.40788223      19.35260423       5.453E-02      0.01    <-- DIS
      4      19.53883989      18.75563591       4.176E-02      0.02    <-- DIS
...
    341      16.22884440      16.22884440      -1.883E-10      2.43    <-- DIS
    342      16.22884440      16.22884440      -1.799E-10      2.44    <-- DIS

            <<<      Delta < 2.000E-10  over  3 iterations     >>>
            <<< Disentanglement convergence criteria satisfied >>>

        Final Omega_I    16.22884440 (Ang^2)

+----------------------------------------------------------------------------+

Time to disentangle bands      2.546 (sec)

WannierIO._wout_parse_final_state Method

See _wout_parse_wf_center_spread for the format of the block to be parsed.

WannierIO._wout_parse_im_re_ratio Method

Parse block

julia

      Wannier Function Num:    1       Maximum Im/Re Ratio =    4.566451
      Wannier Function Num:    2       Maximum Im/Re Ratio =    4.566481
      Wannier Function Num:    3       Maximum Im/Re Ratio =    4.566335
      Wannier Function Num:    4       Maximum Im/Re Ratio =    2.154381

WannierIO._wout_parse_kgrid Method

Parse line Grid size = 9 x 9 x 9 Total points = 729

WannierIO._wout_parse_lattice Method

Parse block

julia

Lattice Vectors (Ang)
a_1     0.000000   2.715265   2.715265
a_2     2.715265   0.000000   2.715265
a_3     2.715265   2.715265   0.000000

WannierIO._wout_parse_phase_factor Method

Parse block

julia

      Wannier Function Num:    1       Phase Factor =    0.996157  +0.087588i
      Wannier Function Num:    2       Phase Factor =    0.996157  +0.087588i
      Wannier Function Num:    3       Phase Factor =    0.996157  +0.087588i
      Wannier Function Num:    4       Phase Factor =    0.998869  +0.047543i

WannierIO._wout_parse_recip_lattice Method

Parse block

julia

Reciprocal-Space Vectors (Ang^-1)
b_1    -1.157011   1.157011   1.157011
b_2     1.157011  -1.157011   1.157011
b_3     1.157011   1.157011  -1.157011

WannierIO._wout_parse_repeated_equals Method

Parse blocks like

julia

      Wannier Function Num:    1       Phase Factor =    0.996157  +0.087588i
      Wannier Function Num:    2       Phase Factor =    0.996157  +0.087588i
      Wannier Function Num:    3       Phase Factor =    0.996157  +0.087588i
      Wannier Function Num:    4       Phase Factor =    0.998869  +0.047543i

or

julia

      Wannier Function Num:    1       Maximum Im/Re Ratio =    4.566451
      Wannier Function Num:    2       Maximum Im/Re Ratio =    4.566481
      Wannier Function Num:    3       Maximum Im/Re Ratio =    4.566335
      Wannier Function Num:    4       Maximum Im/Re Ratio =    2.154381

The line contains the 1st, the remaining lines will be read from io. The last line should be an empty line.

WannierIO._wout_parse_wannierize Method

Parse block

julia

*------------------------------- WANNIERISE ---------------------------------*
+--------------------------------------------------------------------+<-- CONV
| Iter  Delta Spread     RMS Gradient      Spread (Ang^2)      Time  |<-- CONV
+--------------------------------------------------------------------+<-- CONV

------------------------------------------------------------------------------
Initial State
 WF centre and spread    1  ( -0.000005,  0.000021,  0.000023 )     2.56218734
 WF centre and spread    2  (  0.000013, -0.000054,  0.000016 )     3.19493515
 WF centre and spread    3  ( -0.000005, -0.000054, -0.000055 )     3.19482997
 WF centre and spread    4  (  0.000012,  0.000015, -0.000058 )     3.19526437
 WF centre and spread    5  (  1.357637,  1.357611,  1.357610 )     2.56218214
 WF centre and spread    6  (  1.357619,  1.357684,  1.357617 )     3.19532825
 WF centre and spread    7  (  1.357638,  1.357687,  1.357686 )     3.19513205
 WF centre and spread    8  (  1.357620,  1.357617,  1.357694 )     3.19460833
 Sum of centres and spreads (  5.430528,  5.430529,  5.430534 )    24.29446759

     0     0.243E+02     0.0000000000       24.2944680346       2.48  <-- CONV
       O_D=      0.2135529 O_OD=      7.8520707 O_TOT=     24.2944680 <-- SPRD
------------------------------------------------------------------------------
Cycle:      1
 WF centre and spread    1  ( -0.000005,  0.000020,  0.000022 )     2.46316318
 WF centre and spread    2  (  0.000014, -0.000057,  0.000015 )     3.19187236
 WF centre and spread    3  ( -0.000005, -0.000057, -0.000058 )     3.19179103
 WF centre and spread    4  (  0.000012,  0.000014, -0.000061 )     3.19222621
 WF centre and spread    5  (  1.357637,  1.357612,  1.357611 )     2.46315800
 WF centre and spread    6  (  1.357618,  1.357687,  1.357618 )     3.19226713
 WF centre and spread    7  (  1.357637,  1.357690,  1.357689 )     3.19209166
 WF centre and spread    8  (  1.357619,  1.357619,  1.357697 )     3.19156919
 Sum of centres and spreads (  5.430528,  5.430529,  5.430534 )    24.07813875

     1    -0.216E+00     0.2558717278       24.0781391952       2.49  <-- CONV
       O_D=      0.2218113 O_OD=      7.6274835 O_TOT=     24.0781392 <-- SPRD
Delta: O_D=  0.8258326E-02 O_OD= -0.2245872E+00 O_TOT= -0.2163288E+00 <-- DLTA
------------------------------------------------------------------------------
Cycle:      2
...
------------------------------------------------------------------------------
Cycle:     45
WF centre and spread    1  (  0.000001,  0.000006,  0.000006 )     1.95373328
WF centre and spread    2  (  0.000016, -0.000065,  0.000019 )     3.27910139
WF centre and spread    3  ( -0.000008, -0.000065, -0.000066 )     3.27921479
WF centre and spread    4  (  0.000014,  0.000016, -0.000070 )     3.27965818
WF centre and spread    5  (  1.357631,  1.357627,  1.357627 )     1.95372427
WF centre and spread    6  (  1.357616,  1.357695,  1.357615 )     3.27949625
WF centre and spread    7  (  1.357641,  1.357699,  1.357697 )     3.27951005
WF centre and spread    8  (  1.357617,  1.357616,  1.357707 )     3.27899768
Sum of centres and spreads (  5.430528,  5.430529,  5.430534 )    23.58343588

   45    -0.186E-09     0.0000077396       23.5834363262       2.88  <-- CONV
      O_D=      0.2612087 O_OD=      7.0933833 O_TOT=     23.5834363 <-- SPRD
Delta: O_D=  0.2557594E-06 O_OD= -0.2559458E-06 O_TOT= -0.1863789E-09 <-- DLTA
------------------------------------------------------------------------------

           <<<     Delta < 2.000E-10  over  3 iterations     >>>
           <<< Wannierisation convergence criteria satisfied >>>

WannierIO._wout_parse_wf_center_spread Method

Parse block

julia

WF centre and spread    1  ( -0.000005,  0.000021,  0.000023 )     2.56218734
WF centre and spread    2  (  0.000013, -0.000054,  0.000016 )     3.19493515
WF centre and spread    3  ( -0.000005, -0.000054, -0.000055 )     3.19482997
WF centre and spread    4  (  0.000012,  0.000015, -0.000058 )     3.19526437
WF centre and spread    5  (  1.357637,  1.357611,  1.357610 )     2.56218214
WF centre and spread    6  (  1.357619,  1.357684,  1.357617 )     3.19532825
WF centre and spread    7  (  1.357638,  1.357687,  1.357686 )     3.19513205
WF centre and spread    8  (  1.357620,  1.357617,  1.357694 )     3.19460833
Sum of centres and spreads (  5.430528,  5.430529,  5.430534 )    24.29446759

WannierIO._wout_parse_Ω Method

line is the 1st, remaining lines will be read from io.

julia

         Spreads (Ang^2)       Omega I      =     3.956862958
        ================       Omega D      =     0.008030049
                               Omega OD     =     0.501987969
    Final Spread (Ang^2)       Omega Total  =     4.466880976

WannierIO.WsvecDat Type

Container for prefix_wsvec.dat data.

julia

struct WsvecDat{IT<:Integer}

Fields

header: Header line
mdrs: Whether MDRS interpolation is enabled. i.e. the use_ws_distance in the header.
Rvectors: The vectors
Tvectors: MDRS vectors of size n_wann × n_wann × n_Rvecs, or nothing when mdrs == false
Tdegens: Degeneracies of MDRS vectors of size n_wann × n_wann × n_Rvecs, or nothing when mdrs == false
n_wann: Number of Wannier functions

WannierIO.WsvecDat Method

For MDRS Rvectors, the n_wann is optional and can be automatically determined from the Tvectors.

WannierIO.WsvecDat Method

For Wigner-Seitz Rvectors, needs to provide a n_wann for number of Wannier functions.

Page index

WannierIO._W90_ORBITAL_STATES
WannierIO.Chk
WannierIO.Chk
WannierIO.HHRDat
WannierIO.HrDat
WannierIO.HydrogenOrbital
WannierIO.Isym
WannierIO.Isym
WannierIO.LittleGroupRep
WannierIO.Mmn
WannierIO.Nnkp
WannierIO.Nnkp
WannierIO.OrbitalRep
WannierIO.RDat
WannierIO.RawIsym
WannierIO.RawSymOp
WannierIO.Spn
WannierIO.SymOp
WannierIO.SymOp
WannierIO.TbDat
WannierIO.WsvecDat
WannierIO.WsvecDat
WannierIO.WsvecDat
WannierIO._check_dimensions_M_kpb
WannierIO._check_dimensions_kpb
WannierIO._check_eig_order
WannierIO._n_mr
WannierIO._nnkp_block_isend
WannierIO._nnkp_block_mustend
WannierIO._nnkp_block_nextline
WannierIO._nnkp_check_line
WannierIO._nnkp_check_required_blocks
WannierIO._nnkp_from_params
WannierIO._nnkp_parse_block!
WannierIO._nnkp_parse_block_auto_projections
WannierIO._nnkp_parse_block_exclude_bands
WannierIO._nnkp_parse_block_kpoints
WannierIO._nnkp_parse_block_nnkpts
WannierIO._nnkp_parse_block_projections
WannierIO._nnkp_parse_block_real_lattice
WannierIO._nnkp_parse_block_recip_lattice
WannierIO._nnkp_parse_block_spinor_projections
WannierIO._nnkp_read_array
WannierIO._nnkp_skip_block
WannierIO._nnkp_toml_orbital
WannierIO._nnkp_write_block_auto_projections
WannierIO._nnkp_write_block_exclude_bands
WannierIO._nnkp_write_block_kpoints
WannierIO._nnkp_write_block_nnkpts
WannierIO._nnkp_write_block_projections
WannierIO._nnkp_write_block_real_lattice
WannierIO._nnkp_write_block_recip_lattice
WannierIO._nnkp_write_block_spinor_projections
WannierIO._nnkp_write_header
WannierIO._orthonormal_axes
WannierIO._parse_projection_coord
WannierIO._parse_projection_line!
WannierIO._projection_sites
WannierIO._projection_states
WannierIO._reshape_eig
WannierIO._strip_trailing_group
WannierIO._win_block_isend
WannierIO._win_block_mustend
WannierIO._win_block_nextline
WannierIO._win_check_line
WannierIO._win_check_required_params
WannierIO._win_convert_keyval_type
WannierIO._win_convert_keyval_types!
WannierIO._win_format_keyval
WannierIO._win_keyval_types
WannierIO._win_parse_block
WannierIO._win_parse_block_atoms
WannierIO._win_parse_block_explicit_kpath
WannierIO._win_parse_block_explicit_kpath_labels
WannierIO._win_parse_block_kpoint_path
WannierIO._win_parse_block_kpoints
WannierIO._win_parse_block_string
WannierIO._win_parse_block_unit_cell_cart
WannierIO._win_parse_keyval
WannierIO._win_write_block_atoms_cart
WannierIO._win_write_block_atoms_frac
WannierIO._win_write_block_explicit_kpath
WannierIO._win_write_block_explicit_kpath_labels
WannierIO._win_write_block_kpoint_path
WannierIO._win_write_block_kpoints
WannierIO._win_write_block_projections
WannierIO._win_write_block_unit_cell_cart
WannierIO._win_write_comment
WannierIO._win_write_keyvals
WannierIO._wout_parse_atoms
WannierIO._wout_parse_disentangle
WannierIO._wout_parse_final_state
WannierIO._wout_parse_im_re_ratio
WannierIO._wout_parse_kgrid
WannierIO._wout_parse_lattice
WannierIO._wout_parse_phase_factor
WannierIO._wout_parse_recip_lattice
WannierIO._wout_parse_repeated_equals
WannierIO._wout_parse_wannierize
WannierIO._wout_parse_wf_center_spread
WannierIO._wout_parse_Ω
WannierIO.default_band_kpt_kweights
WannierIO.format_projections
WannierIO.gauge_matrices
WannierIO.gauge_matrices_dis
WannierIO.parse_projections
WannierIO.read_amn
WannierIO.read_chk
WannierIO.read_eig
WannierIO.read_isym
WannierIO.read_isym_raw
WannierIO.read_mmn
WannierIO.read_nnkp
WannierIO.read_spn
WannierIO.read_uHu
WannierIO.read_uIu
WannierIO.read_u_mat
WannierIO.read_unk
WannierIO.read_w90_band
WannierIO.read_w90_band
WannierIO.read_w90_band_dat
WannierIO.read_w90_band_kpt
WannierIO.read_w90_band_kpt_labelinfo
WannierIO.read_w90_band_labelinfo_dat
WannierIO.read_w90_hr_dat
WannierIO.read_w90_r_dat
WannierIO.read_w90_tb_dat
WannierIO.read_w90_wsvec_dat
WannierIO.read_win
WannierIO.read_wout
WannierIO.standardize_win!
WannierIO.write_HH_R_dat
WannierIO.write_amn
WannierIO.write_chk
WannierIO.write_eig
WannierIO.write_mmn
WannierIO.write_nnkp
WannierIO.write_spn
WannierIO.write_uHu
WannierIO.write_uIu
WannierIO.write_u_mat
WannierIO.write_unk
WannierIO.write_w90_band
WannierIO.write_w90_band
WannierIO.write_w90_band_dat
WannierIO.write_w90_band_kpt
WannierIO.write_w90_band_kpt_labelinfo
WannierIO.write_w90_band_labelinfo_dat
WannierIO.write_w90_hr_dat
WannierIO.write_w90_r_dat
WannierIO.write_w90_tb_dat
WannierIO.write_w90_wsvec_dat
WannierIO.write_win