SpecResult

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

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]

Extract potential barrier parameters from the output.

property lattice_constants: Dict[str, float]

Extract lattice constants from the output.

property basis_vectors: Dict[str, ndarray]

Extract basis vectors from the output.

property spectral_data: ndarray

Extract the main spectral data table.

_parse_potential_barrier()

Parse the potential barrier section of the output.

Return type:

None

_parse_lattice_info()

Parse lattice constants and basis vectors from the output.

Return type:

None

_parse_spectral_data()

Parse the main spectral data table.

Return type:

None

_get_file_content()

Get the content of the output file.

Return type:

str