Crate upf 

upf reads Unified Pseudopotential Format (UPF) text files into typed Rust structs.

The crate implements a small normalization pass for common UPF text quirks, then parses the normalized document into UpfDocument.

Abbreviations

• UPF: Unified Pseudopotential Format
• PP: pseudopotential
• PAW: projector augmented wave
• GIPAW: gauge including projector augmented wave
• WFC: wavefunction
• AE: all-electron
• PS: pseudo
• NLCC: non-linear core correction

Example

use upf::from_file;

let upf_data = from_file("Si.upf")?;
println!("element = {}", upf_data.header.element);

Structs

Augmentation

Public UPF data model. Augmentation charge data stored in <PP_AUGMENTATION>.

AugmentationQij

Public UPF data model. A single Q_ij augmentation entry.

AugmentationQijl

Public UPF data model. A single Q_ij^l augmentation entry.

BetaProjector

Public UPF data model. A single non-local beta projector.

FullWavefunctionSet

Public UPF data model. Combined all-electron and pseudo-wavefunction reconstruction data from <PP_FULL_WFC>.

GipawCoreOrbital

Public UPF data model. A single GIPAW core orbital entry.

GipawLocalPotential

Public UPF data model. GIPAW local-potential reconstruction data.

GipawOrbital

Public UPF data model. A single GIPAW orbital reconstruction entry.

GipawReconstruction

Public UPF data model. Gauge including projector augmented-wave reconstruction data from <PP_GIPAW_RECONSTRUCTION>.

Nonlocal

Public UPF data model. Non-local projector data from <PP_NONLOCAL>.

NumericData

Public UPF data model. Numeric array data with the original text preserved.

OrbitalWavefunction

Public UPF data model. A labeled orbital wavefunction array.

PawData

Public UPF data model. Projector augmented-wave reconstruction data from <PP_PAW>.

PseudoWavefunction

Public UPF data model. A single pseudo-wavefunction.

PseudoWavefunctionSet

Public UPF data model. Pseudo-wavefunctions from <PP_PSWFC>.

RawNode

Public UPF data model. A lossless raw node used to preserve unsupported sections.

RelativisticBetaProjector

Public UPF data model. A relativistic beta projector entry.

RelativisticWavefunction

Public UPF data model. A relativistic wavefunction entry.

Semilocal

Public UPF data model. Semi-local channels from <PP_SEMILOCAL>.

SemilocalChannel

Public UPF data model. A single semi-local potential channel.

SpinOrbitData

Public UPF data model. Spin-orbit data from <PP_SPIN_ORB>.

UpfDocument

Public UPF data model. A deserialized Unified Pseudopotential Format (UPF) document.

UpfHeader

Public UPF data model. Metadata carried by the <PP_HEADER> section.

UpfMesh

Public UPF data model. Radial mesh data from <PP_MESH>.

Enums

UpfError

Error type returned by UPF parsing and normalization operations. Errors returned while normalizing or parsing a Unified Pseudopotential Format (UPF) document.

Functions

from_file

Parse a Unified Pseudopotential Format (UPF) document from a filesystem path. Parse a Unified Pseudopotential Format (UPF) document from a file.

from_reader

Parse a Unified Pseudopotential Format (UPF) document from a buffered reader. Parse a Unified Pseudopotential Format (UPF) document from a buffered reader.

from_str

Parse a Unified Pseudopotential Format (UPF) document from a UTF-8 string. Parse a Unified Pseudopotential Format (UPF) document from a UTF-8 string.