PAOFLOW.pyskeaf.results

Result dataclasses and output writers for PAOFLOW.pyskeaf.

The output filenames are kept identical to those produced by the Fortran SKEAF (results_freqvsangle.out, results_short.out, results_long.out, results_orbitoutlines_invAng.out, results_orbitoutlines_invau.out) so that downstream plotting scripts (e.g. Cylinder/plot.py) keep working unmodified.

Phase 1 only defines the dataclasses and stubs the writers; full output formatting will be filled in as later phases produce real orbit data.

Classes

Orbit	A single extremal orbit on the Fermi surface at a fixed (θ, φ).
SKEAFResult	Top-level container for a complete SKEAF run.

Functions

write_results_freqvsangle(result[, path])	Write the CSV-style results_freqvsangle.out (Fortran-compatible).
write_results_short(result[, path])	Write the human-readable results_short.out (Fortran-compatible).
write_results_long(result[, path])	Write the verbose results_long.out (every orbit copy listed).
write_orbit_outlines(result[, path_invang, path_invau])	Write the orbit-outline coordinate files in both Å⁻¹ and a.u.⁻¹.

Module Contents

class PAOFLOW.pyskeaf.results.Orbit

A single extremal orbit on the Fermi surface at a fixed (θ, φ).

Mirrors the per-orbit fields written by the Fortran sliceext and the final averaging step.

theta: float

phi: float

frequency_kT: float

freq_uncertainty_kT: float

effective_mass: float

effective_mass_std: float = 0.0

curvature: float = 0.0

curvature_std: float = 0.0

orbit_type: int = 0

orbit_type_std: float = 0.0

num_copies: int = 1

avg_coords_ruc: numpy.ndarray

avg_coords_ruc_std: numpy.ndarray

rep_contour_xy: numpy.ndarray | None = None

rep_slice_index: int = 0

rep_frequency_kT: float = 0.0

outline_au: numpy.ndarray | None = None

outline_ang: numpy.ndarray | None = None

class PAOFLOW.pyskeaf.results.SKEAFResult

Top-level container for a complete SKEAF run.

config_filename: str

bxsf_filename: str

fermi_energy: float

orbits: list[Orbit] = []

band_volume: float | None = None

dos_at_ef: float | None = None

angles: numpy.ndarray | None = None

config: object | None = None

bxsf: object | None = None

PAOFLOW.pyskeaf.results.write_results_freqvsangle(result, path='results_freqvsangle.out')

Write the CSV-style results_freqvsangle.out (Fortran-compatible).

Columns: Theta(deg),Phi(deg),Freq(kT),mstar(me),Curv(kTA2),Type(+e-h),NumOrbCopy. Numeric format matches Fortran write(19, '(F10.6, ",", F10.6, ",", ES14.6, "," ...)) at skeaf_v1p3p0_r149.F90:2701.

PAOFLOW.pyskeaf.results.write_results_short(result, path='results_short.out')

Write the human-readable results_short.out (Fortran-compatible).

Mirrors the per-angle block at skeaf_v1p3p0_r149.F90:2780–2810. Header comes from _results_header(). Orbits are written in the order they appear in result.orbits; the writer detects angle changes by inspecting consecutive (theta, phi) pairs and emits an “ANGLE n of N” delimiter.

PAOFLOW.pyskeaf.results.write_results_long(result, path='results_long.out')

Write the verbose results_long.out (every orbit copy listed).

Same structure as results_short.out but additionally records the representative-copy slice index and orbit number used for the outline file (Fortran F90:986–988).

PAOFLOW.pyskeaf.results.write_orbit_outlines(result, path_invang='results_orbitoutlines_invAng.out', path_invau='results_orbitoutlines_invau.out')

Write the orbit-outline coordinate files in both Å⁻¹ and a.u.⁻¹.

Each orbit’s representative contour is converted from slicing-frame Å⁻¹ to BZ-frame Cartesian Å⁻¹ via the rotation matrix at that angle, then shifted by the centroid’s nearest-RUC-lattice-vector offset (Fortran F90:990–1015). The a.u.⁻¹ file is the Å⁻¹ file scaled by CONV_AU_TO_ANG (= 0.529177209).

Notes

The Fortran outline writer requires rep_contour_xy to have been populated by PAOFLOW.pyskeaf.runner.run_at_angle(); orbits without a contour are silently skipped.