radtools.make_template

radtools.make_template(output_name='template.txt', input_filename=None, R_vector=None, max_distance=None, min_distance=None, distance=None, verbose=False, eps=0.001)

rad-make-template 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:

output_namestr, default "template.txt"

Name for the template output file.

See also: example.

Console argument: -on / --output-name

Metavar: "filename"

input_filenamestr, optional

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

Console argument: -if / --input-filename

Metavar: "filename"

Changed in version 0.5.12: Renamed from "tb2j_filename"

R_vectorlist of int, optional

R vectors for filtering the spin Hamiltonian.

In TB2J outputs the bond is defined by atom 1 (from) and atom 2 (to). Atom 1 is always located in (0, 0, 0) unit cell, while atom 2 is located in R = (i, j, k) unit cell. This parameter tells the script to keep only the bonds for which atom 2 is located in one of specified R supercells. Supercells are specified by a set of integers separated by spaces. They are grouped by three starting from the left and forms a set of R vectors. If the last group contains 1 or 2 integers they are ignored.

Console argument: -R / --R-vector

Metavar: "i1 j1 k1 i2 j2 k2 ..."

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

Metavar: "distance"

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

Metavar: "distance"

distancefloat, optional

(=) Exact distance.

Only the bonds with the exact distance remains in the model. There is no point in specifying maximum or minimum distance when this parameter is provided.

Console argument: -d / --distance

Metavar: "distance"

verbosebool, default False

Verbose output, propagates to the called methods.

Console argument: -v / --verbose

epsfloat, default 1e-3

Epsilon for the distance comparison.

Console argument: --eps