Input file generation

InputFile dataclass

An AkaiKKR input file.

Can be constructed directly from individual parameters or reconstructed from any parsed CalculationResult via from_result(). Call to_string() to render the free-column text that AkaiKKR expects, or write() to save it to disk.

Attributes:

Name	Type	Description
mode	str	Calculation mode — "go", "dos", or "spc".
data_file	str	Data file prefix written to the second line of the input (e.g. "data/fe").
bravais	str	Bravais lattice type (e.g. "bcc", "fcc", "hexagonal").
a	float	Lattice constant in bohr.
atom_types	list[AtomType]	Ordered list of site-type definitions. Component concentrations must be fractions (0–1) and must sum to 1.0 per type.
positions	list[AtomPosition]	Ordered list of fractional atomic positions.
c_over_a	float	c/a ratio. Rendered as "," (AkaiKKR default) when equal to 1.0.
b_over_a	float	b/a ratio. Same convention as c_over_a.
alpha	float	α lattice angle in degrees. Rendered as "," when 90.0.
beta	float	β lattice angle in degrees. Same convention.
gamma	float	γ lattice angle in degrees. Same convention.
edelt	float	Energy mesh spacing in Ry.
ewidth	float	Energy window half-width in Ry.
reltyp	str	Relativistic approximation ("nrl", "sra", "fra").
sdftyp	str	Exchange-correlation functional (e.g. "mjwasa", "mjw", "ggapw").
magtyp	str	Magnetic treatment (e.g. "mag", "nmag", "kick", or a variant like "kick3") — AkaiKKR treats this as a free string, not a fixed enum.
record	str	Record type — "2nd" or "1st".
outtyp	str	Output type — "update" or "quit".
bzqlty	int | str	Brillouin zone mesh quality — an integer mesh count, or one of AkaiKKR's quality letter codes ("t", "l", "m", "h", "u").
maxitr	int	Maximum number of SCF iterations.
pmix	float	Mixing parameter.
mixtyp	str	Mixing-type suffix attached directly to pmix with no separator (e.g. "br" for Broyden, rendered as "0.02br"). Empty string means no mixing type is specified.
title	str	Optional comment placed on the first line. Auto-derived from bravais and the first atom-type name when empty.
kpath	KPath | None	k-point path for Bloch spectral function calculations. Must be None unless mode is "spc".
primitive_vectors	tuple[tuple[float, float, float], tuple[float, float, float], tuple[float, float, float]] | None	Three explicit primitive lattice vectors (v1, v2, v3), each a (x, y, z) tuple in units of a. Required when bravais is "aux" or "prv" (AkaiKKR reads these instead of c_over_a/b_over_a/angles in that case); must be None otherwise.

__post_init__() -> None

Validate field consistency after construction.

Raises:

Type	Description
InputValidationError	If any field violates a structural constraint.

from_file(path: Path | str) -> InputFile classmethod

Read an AkaiKKR input file from disk and parse it.

Parameters:

Name	Type	Description	Default
path	Path | str	Path to the input file.	required

Returns:

Type	Description
InputFile	The parsed InputFile.

Raises:

Type	Description
InputValidationError	If the file content is malformed.

from_result(result: CalculationResult, *, mode: str | None = None, kpath: KPath | None = None, reset_rmt: bool = False) -> InputFile classmethod

Reconstruct an InputFile from a parsed AkaiKKR result.

All scalar parameters are taken from result.input_params. Atom types and positions are copied from the result, with an option to reset the muffin-tin radii to zero so AkaiKKR recomputes them.

Parameters:

Name	Type	Description	Default
result	CalculationResult	Any parsed calculation result (GO, DOS, or SPC).	required
mode	str | None	Override the calculation mode. Defaults to the mode recorded in result.input_params.go.	None
kpath	KPath | None	k-point path for SPC calculations. Only valid when mode is "spc".	None
reset_rmt	bool	When True, sets every muffin-tin radius to 0.0 so AkaiKKR recomputes it automatically on the next run. Defaults to False, which preserves the radii exactly as they appear in the parsed result.	False

Returns:

Type	Description
InputFile	A new InputFile ready to render or further modify.

Raises:

Type	Description
InputValidationError	If the resolved mode is not a valid AkaiKKR mode, or if result.input_params.brvtyp is "aux"/"prv" — reconstructing explicit primitive vectors from a parsed result is not currently supported.

from_string(text: str) -> InputFile classmethod

Parse an AkaiKKR free-column input file into an InputFile.

This is the inverse of to_string(): it reads an optional title comment, mode/data_file line, lattice line, energy/relativistic line, outtyp/bzqlty/maxitr/pmix line, atom-type block, and position block, following the same free-format conventions to_string() writes (whitespace-separated tokens, "," meaning "use the default" for optional lattice parameters). Separator lines and comment lines — any line whose first character is "c", "C", or "#" — are skipped as structural landmarks only, matching AkaiKKR's own comment rule. A title comment is optional: AkaiKKR itself has no concept of one, so it is only captured when the very first line happens to be a comment.

When bravais is "aux" or "prv", the three primitive vectors are read in place of c/a, b/a, and the lattice angles, matching AkaiKKR's own special-case handling of those lattice types.

For mode == "spc", any content after the position block other than a bare "end" line is parsed as a KPath: the first line is nkpts and the remaining lines are x y z k-point triples. to_string() never writes k-point labels, so parsed KPoint instances always have label=None — this is an unrecoverable round-trip limitation.

Parameters:

Name	Type	Description	Default
text	str	The full input-file text.	required

Returns:

Type	Description
InputFile	The parsed InputFile.

Raises:

Type	Description
InputValidationError	If the text is malformed — wrong token counts, non-numeric values where numbers are expected, or a structural constraint from __post_init__ is violated.

to_string() -> str

Render the input file as a string in AkaiKKR free-column format.

Returns:

Type	Description
str	The complete input file text, terminated by a newline.

write(path: Path | str) -> None

Write the rendered input file to disk.

Parameters:

Name	Type	Description	Default
path	Path | str	Destination file path. Parent directories must exist.	required

KPath dataclass

A sequence of high-symmetry k-points for a band-structure calculation.

Attributes:

Name	Type	Description
nkpts	int	Total number of k-points sampled along the full path.
points	list[KPoint]	Ordered list of high-symmetry k-points defining the path.

KPoint dataclass

One high-symmetry k-point on a band-structure path.

Coordinates are stored as strings to preserve fractional notation (e.g. "1/2", "3/4"), which AkaiKKR reads directly from the input file.

Attributes:

Name	Type	Description
x	str	First reciprocal-lattice coordinate (e.g. "0", "1/2").
y	str	Second reciprocal-lattice coordinate.
z	str	Third reciprocal-lattice coordinate.
label	str | None	Optional human-readable Brillouin-zone label (e.g. "Γ", "H"). Stored for annotation purposes only — not written to the AkaiKKR input file.