Preprocess the dataset

Preprocess is a part of DeepH-pack. Through Preprocess, DeepH-pack will convert the unit of physical quantity, store the data files in the format of text and HDF5 for each structure in a separate folder, generate local coordinates, and perform basis transformation for DFT Hamiltonian matrices. We use the following convention of units:

Quantity	Unit
Length	Å
Energy	eV

You need to edit a configuration in the format of ini, setting up the file referring to the default file DeepH-pack/deeph/preprocess/preprocess_default.ini. The meaning of the keywords can be found in the INPUT KEYWORDS section. For a quick start, you must set up raw_dir, processed_dir and interface.

With the configuration file prepared, run

deeph-preprocess --config ${config_path}

with ${config_path} replaced by the path of your configuration file.