SPC result

SPCResult inherits from CalculationResult, which provides the shared header fields (lattice, atom types, system info, …) plus to_dict()/to_json() serialization.

SPCResult dataclass

Parsed result from an AkaiKKR SPC output file.

Attributes:

Name	Type	Description
spc_params	SPCParams	SPC-specific parameters from the ***msg in spmain block.
iteration	GOIteration | None	The single SCF iteration recorded in the file, or None if the iteration block is absent.
spectral_up	SpectralFunction | None	Spin-up Bloch spectral function, or None if the corresponding data file was not found.
spectral_down	SpectralFunction | None	Spin-down Bloch spectral function, or None if the corresponding data file was not found.

to_dataframe() -> pd.DataFrame

Convert the Bloch spectral function(s) to one tidy long-form pandas DataFrame.

Returns:

Type	Description
DataFrame	A DataFrame with one row per (energy, k-point, spin) triple and
DataFrame	columns for energy, k-point index, spin channel, and BSF
DataFrame	intensity. Channels with no spectral data (None, or an
DataFrame	uncomputed k-path) are omitted.

SPCParams dataclass

SPC-specific computational parameters from the ***msg in spmain block.

SpectralFunction dataclass

Bloch spectral function for one spin channel.

Attributes:

Name	Type	Description
spin	str	Spin channel — "up" or "down".
kmesh	KMeshInfo	k-mesh and energy-mesh metadata from the file header.
data	ndarray | None	BSF intensity matrix of shape (n_energy, n_kpoints). None when n_sym_points == 0 (no k-path was computed).

KMeshInfo dataclass

k-mesh and energy-mesh metadata from a spectral function data file header.