tightbinder.optimize

The optimize module provides several routines to fit the parameters of a SlaterKoster model to reproduce some given bands, usually from DFT. The optimization is done using the minimize function from SciPy.

Functions

extract_model_parameters	Routine to obtain the parameters of a Slater-Koster model as a list.
fit	Routine to fit the parameters of a SlaterKoster model to reproduce some given bands.
loss_init	Routine to generate the loss function (least squares) in terms of the parameters of a given model, evaluated over a specific k path and compared with some bands, typically from DFT, to fit the model bands to
map_parameters_to_model	Routine to modify the trainable parameters of a SlaterKoster model to those given here.
read_bands_from_file	Routine to read some bands from a file.