radtools.extract_tb2j

radtools.extract_tb2j(input_filename, template_file=None, output_name=None, decimals=4, form_model=False, no_anisotropic=False, no_matrix=False, nodmi=False, verbose=False, max_distance=None, min_distance=None)

rad-extract-tb2j.py script.

Full documentation on the behaviour is available in the User Guide. Parameters of the function directly correspond to the arguments of the script.

Parameters:

input_filenamestr

Relative or absolute path to the "exchange.out" file, including the name and extension of the file itself.

Console argument: -if / --input-filename

template_filestr, optional

Relative or absolute path to the template file, including the name and extension of the file.

Console argument: -tf / --template-file

output_namestr, optional

Name of the output files.

If this parameter is not specified, the result is printed in the standard output stream.

Console argument: -on / --output-name

decimalsint, default 4

Decimals after the comma for the exchange values.

Console argument: -d / --decimals

Changed in version 0.5.17: Renamed from -acc/--accuracy.

form_modelbool, default False

Whether to form the model from the template.

Console argument: -fm / --form-model

Changed in version 0.8.0: Renamed from -fs/--force-symmetry.

no_anisotropicbool, default False

Whether to output anisotropic exchange.

Console argument: -noa / --no-anisotropic

Changed in version 0.8.0: Renamed from -a/--anisotropic.

no_matrixbool, default False

Whether to output whole matrix exchange.

Console argument: -nom / --no-matrix

Changed in version 0.8.0: Renamed from -m/--matrix.

nodmibool, default False

Whether to output DMI exchange.

Console argument: -nodmi

Changed in version 0.8.0: Renamed from -dmi.

verbosebool, default False

Verbose output, propagates to the called methods.

Console argument: -v / --verbose

max_distancefloat, optional

(<=) Maximum distance.

All the bonds with the distance between atom 1 and atom 2 greater than maximum distance are excluded from the model.

Console argument: -maxd / --max-distance

Added in version 0.8.0.

min_distancefloat, optional

(>=) Minimum distance.

All the bonds with the distance between atom 1 and atom 2 lower than minimum distance are excluded from the Hamiltonian.

Console argument: -mind / --min-distance

Added in version 0.8.0.