castep_outputs.parsers.phonon_dos_file_parser

castep_outputs.parsers.phonon_dos_file_parser#

Parse castep .phonon_dos files.

Functions

parse_phonon_dos_file(phonon_dos_file)

Parse castep .phonon_dos file.

Classes

DOSInfo

Density of states contribution.

GradientInfo

Info on phonon DOS gradients.

PhononDosFileInfo

Phonon Density of states info.
class castep_outputs.parsers.phonon_dos_file_parser.DOSInfo[source]#

Bases: TypedDict

Density of states contribution.

Notes

Also includes per-species contributions whose keys are the species.

freq: list[float]#

Frequencies.

g: list[float]#

Density out to Frequncy.

class castep_outputs.parsers.phonon_dos_file_parser.GradientInfo[source]#

Bases: TypedDict

Info on phonon DOS gradients.

Grad_qf: list[float]#

\(\nabla_{q} \cdot f\) at \(q\)-point.

f: list[float]#

\(f\) at point.

n: list[int]#

Branch index.

pth: list[float]#

\(q\)-point weight.

qpt: ThreeVector#

\(q\)-point.

class castep_outputs.parsers.phonon_dos_file_parser.PhononDosFileInfo[source]#

Bases: dict

Phonon Density of states info.

branches: int#

Number of phonon branches.

dos: list[DOSInfo]#

Phonon density of states information.

gradients: list[GradientInfo]#

Phonon DoS gradients information.

ions: int#

Number of ions in system.

species: int#

Number of species in system.

castep_outputs.parsers.phonon_dos_file_parser.parse_phonon_dos_file(phonon_dos_file)[source]#

Parse castep .phonon_dos file.

Parameters:

phonon_dos_file (TextIO) – Open handle to file to parse.

Returns:

Parsed info.

Return type:

PhononDosFileInfo

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