castep_outputs.bin_parsers.epme_bin_parser

castep_outputs.bin_parsers.epme_bin_parser#

Parse castep .epme bin files.

Functions

parse_epme_bin_file()

Parse castep epme_bin files.

Classes

EPMEBinData

Full epme_bin file data.

EPMEBinKPoint

k-point information from EPME file.

EPMEBinPhonon

Phonon and matrix element data.
class castep_outputs.bin_parsers.epme_bin_parser.EPMEBinData[source]#

Bases: TypedDict

Full epme_bin file data.

fermi_energy: float#

Fermi energy.

ions: dict[castep_outputs.utilities.datatypes.AtomIndex, castep_outputs.utilities.datatypes.ThreeVector]#

Ion positions in cell.

kpoints: dict[tuple[int, int], EPMEBinKPoint]#

KPoints in cell.

n_bands: int#

Number of bands.

n_ions: int#

Number of ions in cell.

n_kpoint_pairs: int#

Number of k-point transition pairs.

n_spins: int#

Number of spins in system.

phonons: list[EPMEBinPhonon]#

Phonon specific information.

real_lattice: tuple[float, float, float, float, float, float, float, float, float]#

Unit cell matrix.

version: int#

File version.

class castep_outputs.bin_parsers.epme_bin_parser.EPMEBinKPoint[source]#

Bases: TypedDict

k-point information from EPME file.

eigenvalues: tuple[float, ...]#

k-point eigenvalues.

min_band: int#

Minimum band in k-point.

n_bands: int#

Number of bands in k-point.

velocities: tuple[float, ...]#

k-point velocities.

class castep_outputs.bin_parsers.epme_bin_parser.EPMEBinPhonon[source]#

Bases: TypedDict

Phonon and matrix element data.

frequencies: tuple[float, ...]#

Frequencies.

index: int#

Phonon index

kpts: tuple[int, int]#

Initial and final k-point index.

matrix_elements: tuple[complex, ...]#

Matrix elements.

modes: tuple[complex, ...]#

Modes.

castep_outputs.bin_parsers.epme_bin_parser.parse_epme_bin_file(epme_file)[source]#
castep_outputs.bin_parsers.epme_bin_parser.parse_epme_bin_file(epme_file)
castep_outputs.bin_parsers.epme_bin_parser.parse_epme_bin_file(epme_file)

Parse castep epme_bin files.

Parameters:

epme_file (BinaryIO) – File to parse.

Returns:

Parsed data.

Return type:

EPMEBinData

Contents