Module for electronic Enum types

Deduplicate keys by appending a suffix

Seek to a tag and be read to read in the data following it

Scan the binary file for tags

READ RAW data from CASTEP binary file

Expect everyting to be in the atomic units Atoms are indexed by (species, index in specie)

read_cell!(output, f::FortranFile, tags::Dict{String,Int})

Read in the unit cell information. Note that the data is taken from the second set which stores the current cell, e.g. consistent with the wavefunction data stored.

Read the charge density section from the binary file

NOTE: only support linear spin-polarisation for now

Read eigenvalues and occupations

Read the forces

read_parameters_electronic(output, f::FortranFile, tags::Dict{String, Int})

Read the data store after BEGIN_ELECTRONIC header. These are internal parameters used by CASTEP. There are duplicated entries in the same section as some of the field are written as different types for backward compatibility.

record_tag!(out::Dict{String,Int}, rec;offset::Int)

Record the positions of eligible records

Skip to the next tag

Read the grid properties but update the plane wave coefficients as given

update_wavefunction(fname, coeffs::AbstractArray{T, 5}) where {T}

Update the wavefunction (coefficients) stored in the check file. The coefficients array passed should be modified based on that was originally read from the file.

• NOTE this function will overwrite target file.

update_wavefunction(src, dst, coeffs::AbstractArray{T, 5}) where {T}

Update the wavefunction (coefficients) stored in the check file. The coefficients array passed should be modified based on that was originally read from the file.

Write the wavefunction coefficients back to the file

Macro for compact representation of how data should read from the binary file

For example, the following definition:

@readtag f outdict tags begin

    CELL_VERSION_NUMBER
    VERSION_NUMBER::Float64
    skip
    X::(Float64, :B)

end

expands into to:

if "CELL_VERSION_NUMBER" in keys(tags)
    gototag("CELL_VERSION_NUMBER", f, tags)
    output[:VERSION_NUMBER] = read(f, Float64)
    skiptag(f)
    output[:X] = read(f, outdict[:B])
end

Note that tags that are not present will simply be skipped.

Factor to convert Bohr to Å

Factor to convert Hatree to eV

Type for CASTEP input file

ChargeDensity(density)

Construction from a density array.

ChargeDensity(ngx, ngy, ngz)

Construction an empty ChargeDensity.

Type for storing a wavefunction

WaveFunction(data_dict::Dict)

Construct the WaveFunction from a Dict of read data from castep_bin/check file

FFTW.fft!(wavef::WaveFunction)

In place FFT to transfer the wavefunction to the frequency space

The in-place transformation is apply slice by slice

fft(wavef::WaveFunction)

FFT to transfer the wavefunction to the frequency space

In place FFT to transfer the wavefunction to the real space

The in-place transformation is apply slice by slice

fft(wavef::WaveFunction)

FFT to transfer the wavefunction to the frequency space

Allow access fields by c[:xx] notation

Update wavefunction of an existing file

Update wavefunction of an existing file

chargedensity(wavef::WaveFunction, kidx, bidx, sidx)

Construct charge density for given kpoints, band, and spin indices

chargedensity(wavef::WaveFunction, ib, ik, is)

Get the charge density for a single slice of band, kpoint, spin channel

chargedensity(wavef::WaveFunction)

Compute charge density from the wavefunction

Note that the density does not include the augmentation charges involved in ultrasoft pseudopotentials

Clean lines by removing new line symbols and comments

coeff_to_recip(coeff_array, nwaves_at_kp, grid_coords, ngx, ngy, ngz)

Convert planewave coefficients in the reduced representation to grids

coeff_to_recip(coeff_array, data_dict::Dict)

Convert plane wave coefficients to a reciprocal space grid.

Convert G-vector coordinates (unit of reciprocal lattice basis) to 1-based grid indices

Copy density from a temporary array in to the spin channel

Copy density from a temporary array in to the spin channel

Name of the file

Interpolate charge density from c1 into c2 with a finner grid

Get an masking for the m channels inferred from the repeated appearance of l channels

CASTEP does not write the m channel labels explicity, but they can be inferred from repeated l channels. This assumes that l channels of the same atom is written consecutively, which seem to be the case.

Reorder the PDOS information

Return a dictionary which can be used as

output = pdos_index_by_site(pdos_data)
idx = output[1][Orbitals.s]   # Index of the s orbital in the pdos_data.weights
weights = pdos_data.pdos_weights[idx, :, :, :]  # Slice the weight array to obtain the weigths for this site/am combination

Read the bands file

The bands file contains the eigenvalues of the

Arguments

• reorder: If true, recover the orignial kpoint orders as defined in the cell file. Note that the

order of kpoint in other quantities, such as the optical matrix, are the same as they appear in the bands file rather than following the internal "counter".

Read the header for the bands file

Read in CASTEP's cell/param files

Read the cst_ome file with given number of bands, kpoints, and spins

read_cst_ome(seed;)

Read the <seed>.cst_ome file, requires <seed>.bands file to be present.

Read out the lattice from the input file

read_om_castep(ome_file, nb, nk, ns;endian="big-endian", legacy_format=false)

Read optical matrix element for CASTEP

read_om_castep(seed; endian="big-endian", legacy_format=false)

Read optical matrix element given a CASTEP seed name.

Read the ome_bin file

read_ome_bin(seed; legacy_format=false)

Read the <seed>.ome_bin file, requires <seed>.bands file to be present.

read_pdos_bin(fname::AbstractString)

Read the pdos_bin file.

read_pdos_bin(f::FortranFile)

Read the pdos_bin file.

Args:

• legacy_format: Read from file with legacy format, e.g. without the version number and header.

Read in the symmetry operations

Returns matrix of the rotations and that for the displacements

Convert full grid representation back to reciprocal coefficients The original specifications of the wave function needs to be reused

Part of the file exclude the suffix

Suffix of the file

Load wavefunction using data read from the checkpoint file.

Returns the reciprocal representation on the grids. Needs to be FFTed to get to the real space representation.

Computed weighted density from some given weights by bands

Enumerate fortran float where a leading zero is written

Write out a CHGCAR file with

Write the volumetric data block of the CHGCAR file