castep_outputs.parsers.tddft_file_parser

castep_outputs.parsers.tddft_file_parser#

Parse castep .tddft files.

Module Attributes

TDDFTOverlap

Overlap type

Functions

parse_tddft_file(tddft_file)

Parse castep .tddft file.

Classes

TDDFTFileInfo

TDDFT state occupation info.

TDDFTSpectroData

Spectroscopic data for single excitation.
class castep_outputs.parsers.tddft_file_parser.TDDFTFileInfo[source]#

Bases: dict

TDDFT state occupation info.

overlap: list[TDDFTOverlap]#

Band overlap for excitations.

spectroscopic_data: list[TDDFTSpectroData]#

Spectroscopic data of excitations.

castep_outputs.parsers.tddft_file_parser.TDDFTOverlap#

Overlap type

class castep_outputs.parsers.tddft_file_parser.TDDFTSpectroData[source]#

Bases: TypedDict

Spectroscopic data for single excitation.

characterisation: Literal['Singlet', 'Doublet', 'unknown']#

Excitation character.

converged: bool#

Whether excitation is converged.

dipoles: tuple[complex, complex, complex]#

Dipole vectors.

energy: float#

Energy of excitation.

castep_outputs.parsers.tddft_file_parser.parse_tddft_file(tddft_file)[source]#

Parse castep .tddft file.

Parameters:

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

Returns:

Parsed info.

Return type:

TDDFTFileInfo

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