SpecResult

class ase2sprkkr.outputs.readers.spec.SpecResult(input_parameters, calculator, directory, output_file=None, input_file=None)[source]

Class representing the results of a spectral function calculation. Provides access to the parsed data from spec.out files.

Class hierarchy

Constructor

__init__(input_parameters, calculator, directory, output_file=None, input_file=None)

property potential_barrier: Dict[str, float][source]: Extract potential barrier parameters from the output.

property lattice_constants: Dict[str, float][source]: Extract lattice constants from the output.

property basis_vectors: Dict[str, ndarray][source]: Extract basis vectors from the output.

property spectral_data: ndarray[source]: Extract the main spectral data table.

_parse_potential_barrier()[source]

Parse the potential barrier section of the output.

_parse_lattice_info()[source]

Parse lattice constants and basis vectors from the output.

_parse_spectral_data()[source]

Parse the main spectral data table.

_get_file_content()[source]

Get the content of the output file.