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Utility

Some simple convenience functions for development.

Lattice

Types

WannierIO.FortranBinaryStream — Type

Fortran unformatted IO with stream access.

For example, file written using these Fortran code:

OPEN(UNIT=11, FILE="ustream.demo", STATUS="NEW", ACCESS="STREAM", FORM="UNFORMATTED")
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WannierIO.Wannier90Text — Type

Plain text format for Wannier90 win and nnkp files.

The W90 default win or nnkp are plain text files but are not simple arrays of numbers that can be read by readdlm, therefore this struct is used to indicate that the file is plain text but need to be handled by corresponding functions, e.g., read_win, read_nnkp, etc.

This somewhat overlaps with FortranText, but this one is only used for small input parameter files e.g. win and nnkp (in comparison with the Wannier90Toml format), while the FortranText (in comparison with the FortranBinary format) is used for large matrices e.g. amn, mmn, eig, etc.

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WannierIO.Wannier90Toml — Type

TOML file format for Wannier90 win and nnkp files.

Here we introduce a TOML format for win and nnkp, so that once the win or nnkp files are converted into TOML, the TOML files can be loaded by standard TOML parsers without the headache of writing custom parsers in other Julia packages.

See also write_win, write_nnkp, etc.

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WannierIO.mat3 — Method
mat3(A)

Convert Vector{Vector} to Mat3. Each vector is a column of the matrix.

Note

This is not defined as a constructor of Mat3 to avoid type piracy.

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WannierIO.vec3 — Method
vec3(A)

Convert Mat3 to Vec3{Vec3}. Each column of the matrix is a vector.

Note

This is not defined as a constructor of vec3 to avoid type piracy.

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Constants

WannierIO.Bohr — Constant

Bohr radius in Angstrom unit.

This is the default CODATA2006 value in W90 src/constants.F90.

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WannierIO.Bohr_QE — Constant

Bohr radius in Angstrom unit.

This is the default (Physical constants, SI (NIST 2018)) value in QE Modules/constants.f90.

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Misc

WannierIO.to_toml — Method
to_toml(x)

Convert types for TOML writing.

Examples

using TOML
x = Dict(:a => (; b=1))
TOML.print(to_toml, x)
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WannierIO.write_toml — Function

Write kwargs into io as a TOML file.

This is more convenient than TOML.print, in that:

  1. Do some type conversion before writing.
  2. Keep the order of kwargs, whereas TOML.print always requires a Dict which will change the order of keys.

Examples

write_toml(stdout; b=2, a=1)
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WannierIO.format_indices — Method
format_indices(indices)

Convert a vector of integers to a string of comma-separated indices or range.

E.g., the exclude_bands tag of win file.

Examples

julia> format_indices([1, 2, 5, 8, 9, 10])
"1-2 5 8-10"
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WannierIO.parse_bool — Method
parse_bool(s)

Parse a string as bool.

This is capable of parsing Fortran outputs, e.g., .true., .false., true, T.

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WannierIO.parse_float — Method
parse_float(s)

Parse a string as Float64.

The is capable of parsing Fortran outputs, e.g. 1.0D-10, to the ordinary 1e-10.

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WannierIO.parse_indices — Method
parse_indices(str)

Parse a string of comma-separated indices or range into a vector of integers.

E.g., the exclude_bands tag of win file.

Examples

julia> parse_indices("1-2, 5,8 -10")
6-element Vector{Int64}:
  1
  2
  5
  8
  9
 10
julia> parse_indices("1-2 5,8 -10")
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WannierIO.parse_vector — Method
parse_vector(io, T, n_elements)

Parse a vector of n_elements elements of type T from io.

Arguments

  • io: input stream
  • T: type of elements
  • n_elements::Int: total number of elements

Examples

Suppose a file demo.txt has the following content:

1  2  3  4  5  6  7  8  9  10
11 12 13 14 15 16 17 18 19 20
21 22 23

Then the following code parses the file and return a vector filled with 1 to 23:

julia> vector = open("demo.txt") do io
    parse_vector(io, Int, 23)
end

The number of elements in each line can be different.

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WannierIO.WannierIO — Module

WannierIO.jl: a package for reading and writing Wannier90 file formats.

WannierIO.jl

Stable Dev CI codecov

A Julia package for reading/writing Wannier90 file formats.

The package is designed to be minimalistic to allow easy reuse in other packages.

Quick examples

using WannierIO

A = read_amn("silicon.amn")
write_amn("silicon_2.amn", A)

chk = read_chk("silicon.chk")
write_chk("silicon_2.chk", chk; binary=true)

Related packages

  • Wannier.jl: Wannierization and Wannier interpolation. The IO part of Wannier.jl was isolated and moved into this package.

Exported functions:

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