GitHub

API reference

Index

Types

PseudoPotentialIO.PsPFile — Type
abstract type PsPFile

Abstract type representing a pseudopotential file.

The structure of the data should closely mirror the format of the file, and the values of quantities should be exactly those found in the file.

source
PseudoPotentialIO.UpfFile — Type
struct UpfFile <: PsPFile

Universal Pseudopotential Format file contents.

  • identifier::String: Identifier

  • version::String: UPF format version

  • info::Union{Nothing, String}: Optional general information about the pseudopotential, often generation input

  • header::PseudoPotentialIO.UpfHeader: Various pseudopotential metadata

  • mesh::PseudoPotentialIO.UpfMesh: Radial mesh, mesh integration factors, and other mesh information

  • nlcc::Union{Nothing, Vector{Float64}}: Pseudized core charge on the radial grid, (ignored if core_correction is false)

  • local_::Union{Nothing, Vector{Float64}}: Local part of the pseudopotential on the radial grid (ignored if is_coulomb)

  • nonlocal::PseudoPotentialIO.UpfNonlocal: Nonlocal part of the pseudopotential

  • pswfc::Vector{PseudoPotentialIO.UpfChi}: Pseudo-atomic valence wavefunctions

  • full_wfc::Union{Nothing, PseudoPotentialIO.UpfFullWfc}: All-electron wavefunctions

  • rhoatom::Vector{Float64}: Pseudo-atomic valence charge density on the radial grid with prefactor 4πr²

  • spin_orb::Union{Nothing, PseudoPotentialIO.UpfSpinOrb}: Spin-orbit coupling data, (ignored if has_so is false)

  • paw::Union{Nothing, PseudoPotentialIO.UpfPaw}: PAW data, (ignored if is_paw is false)

  • gipaw::Union{Nothing, PseudoPotentialIO.UpfGipaw}: GIPAW data

source
PseudoPotentialIO.Psp8File — Type
struct Psp8File <: PsPFile

ABINIT PSeudoPotential format 8 file contents. Information on the file format specification and the meaning of the quantities within the file can be found on the "psp8" page of the ABINIT documentation.

  • identifier::String: Identifier

  • header::PseudoPotentialIO.Psp8Header: Various pseudopotential metadata

  • rgrid::Vector{Float64}: Uniform radial grid starting at r = 0.0

  • v_local::Vector{Float64}: Local part of the pseudopotential

  • projectors::Vector{Vector{Vector{Float64}}}: Radial part of the Kleinman-Bylander projectors for each angular momentum

  • ekb::Vector{Vector{Float64}}: Kleinman-Bylander energies for each angular momentum

  • projectors_so::Union{Nothing, Vector{Vector{Vector{Float64}}}}: Radial part of the spin-orbit Kleinman-Bylander projectors for each angular momentum

  • ekb_so::Union{Nothing, Vector{Vector{Float64}}}: Spin-orbit Kleinman-Bylander energies for each angular momentum

  • rhoc::Union{Nothing, Vector{Float64}}: Model core charge density with 4π prefactor

  • d_rhoc_dr::Union{Nothing, Vector{Float64}}: First derivative of the model core charge density

  • d2_rhoc_dr2::Union{Nothing, Vector{Float64}}: Second derivative of the model core charge density

  • d3_rhoc_dr3::Union{Nothing, Vector{Float64}}: Third derivative of the model core charge density

  • d4_rhoc_dr4::Union{Nothing, Vector{Float64}}: Fourth derivative of the model core charge density

  • rhov::Union{Nothing, Vector{Float64}}: Valence charge density with 4π prefactor

  • ae_rhov::Union{Nothing, Vector{Float64}}: All-electron valence charge density with 4π prefactor

  • ae_rhoc::Union{Nothing, Vector{Float64}}: All-electron core charge density with 4π prefactor

source
PseudoPotentialIO.HghFile — Type
struct HghFile <: PsPFile

Hartwigsen-Goedecker-Hutter pseudopotential file contents.

  • identifier::String: Identifier

  • functional::String: Functional guessed from the source file path if available

  • title::String: Description

  • zion::Vector{Int64}: Pseudo-atomic (valence) charge

  • rloc::Float64: Cutoff radius for the local part of the pseudopotential

  • nloc::Int64: Number of coefficients defining the local part of the pseudopotential

  • cloc::Vector{Float64}: Coefficients of the local part of the pseudopotential

  • lmax::Int64: Maximum angular momentum

  • rp::Vector{Float64}: Non-local projector cutoff radius for each angular momentum

  • h::Vector{Matrix{Float64}}: Kleinman-Bylander energies

source

Functions

Loading and saving

PseudoPotentialIO.save_psp_file — Function
save_psp_file(
    path::AbstractString,
    psp::PsPFile,
    args...;
    kwargs...
)

Save a PsPFile struct into a file. The file type depends on the type of the file to save (e.g. a Psp8File file is saved to a .psp8 or a UpfFile to a .upf). An important keyword argument is format, which enables to request a particular version of the file format to be employed.

save_psp_file(path, psp, args; kwargs...)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/save.jl:7.

source

Conversion

Metadata

Note that these functions are not exported, but part of the public API.

PseudoPotentialIO.identifier — Function
source
PseudoPotentialIO.format — Function
source
PseudoPotentialIO.element — Function
element(file::PsPFile) -> PeriodicTable.Element

The element which the pseudopotential was constructed to reproduce.

element(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/file.jl:22.

element(psp)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/hgh.jl:104.

element(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/psp8.jl:356.

element(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/upf.jl:447.

source
PseudoPotentialIO.functional — Function
functional(file::PsPFile) -> Vector{Symbol}

Exchange-correlation functional identifiers (Libxc-compatible), or empty if unknown.

functional(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/file.jl:27.

functional(psp)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/hgh.jl:111.

functional(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/psp8.jl:357.

functional(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/upf.jl:446.

source
PseudoPotentialIO.valence_charge — Function
source
PseudoPotentialIO.is_norm_conserving — Function
is_norm_conserving(file::PsPFile) -> Bool

Whether the pseudopotential is of the norm-conserving kind.

is_norm_conserving(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/file.jl:37.

is_norm_conserving(_)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/hgh.jl:113.

is_norm_conserving(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/psp8.jl:359.

is_norm_conserving(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/upf.jl:448.

source
PseudoPotentialIO.is_ultrasoft — Function
source
PseudoPotentialIO.is_paw — Function
source
PseudoPotentialIO.has_spin_orbit — Function
has_spin_orbit(file::PsPFile) -> Bool

Whether the pseudopotential contains relativistic spin-orbit coupling data.

has_spin_orbit(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/file.jl:52.

has_spin_orbit(_)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/hgh.jl:116.

has_spin_orbit(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/psp8.jl:362.

has_spin_orbit(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/upf.jl:451.

source
PseudoPotentialIO.has_model_core_charge_density — Function
has_model_core_charge_density(file::PsPFile) -> Bool

Whether the pseudopotential contains a model core charge density used in non-linear core correction.

has_model_core_charge_density(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/file.jl:57.

has_model_core_charge_density(_)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/hgh.jl:117.

has_model_core_charge_density(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/psp8.jl:363.

has_model_core_charge_density(file)

defined at /home/runner/work/PseudoPotentialIO.jl/PseudoPotentialIO.jl/src/file/upf.jl:452.

source