Inference with your model

Inference is a part of DeepH-pack, which is used to predict the DFT Hamiltonian for large-scale material structures and perform sparse calculation of physical properties.

Firstly, one should prepare the structure file of large-scale material and calculate the overlap matrix. Overlap matrix calculation does not require SCF. Even if the material system is large, only a small calculation time and memory consumption are required. Following are the steps to calculate the overlap matrix using different supported DFT packages:

  1. ABACUS: Set the following parameters in the input file of ABACUS INPUT:

    calculation   get_S

    and run ABACUS like a normal SCF calculation. ABACUS version >= 2.3.2 is required.

  2. OpenMX: See this repository.

For overlap matrix calculation, you need to use the same basis set and DFT software when preparing the dataset.

Then, prepare a configuration in the format of ini, setting up the file referring to the default DeepH-pack/deeph/inference/inference_default.ini. The meaning of the keywords can be found in the INPUT KEYWORDS section. For a quick start, you must set up OLP_dir, work_dir, interface, trained_model_dir and sparse_calc_config, as well as a JSON configuration file located at sparse_calc_config for sparse calculation.

With the configuration files prepared, run

deeph-inference --config ${config_path}

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