Inference
The default value can be found in DeepH-pack/deeph/inference/inference_default.ini
. The following arguments can be set in the configuration files for Inference
:
basic
OLP_dir : The output directory of the ‘overlap only’ OpenMX calculation.
work_dir : The directory to run the workflow and save the results.
interface : Which DFT package is used to get the overlap matrix. Support
abacus
andopenmx
.
trained_model_dir : The directory to the trained model. If only one model is used for the current material system, fill in the string of the directory to the trained model, e.g.
/your/trained/model
. If multiple models are used for the current material system, fill in the JSON format string containing all the directories of models, e.g.["/your/trained/model1", "/your/trained/model2"]
.
task : Set it
[1, 2, 3, 4, 5]
to run all the tasks for inference.1
in list means to parse the overlap,2
means to get the local coordinate,3
means to predict the Hamiltonian,4
means to rotate the Hamiltonian back, and5
means to perform the sparse calculation.
sparse_calc_config : The directory to the JSON configuration file.
eigen_solver : Which algorithm to use for diagonalization. Support
sparse_jl
for sparse matrix using Julia code (default),dense_jl
for dense matrix using Julia code, anddense_py
for dense matrix using Python code.
huge_structure : Whether to save your memory and cost more time during inference.
restore_blocks_py : Whether to use Python code to rearrange matrix blocks. You can set it
False
to use Julia code instead to improve efficiency.
interpreter
julia_interpreter : The directory to the Julia interpreter (if you want to use Julia code to perform band structure calculation or rearrange matrix blocks, you need to set it).
python_interpreter : The directory to the Python interpreter (if you want to use Python code to perform band structure calculation, you need to set it).
graph
radius : The additional cut-off radius for crystal graph based on the truncation that adopted in overlap matrices.
-1.0
means using the same truncation that adopted in overlap matrices.
JSON configuration file
calc_job : Which quantity you want to calculate after the hamiltonian gotten. Can only be ‘band’ for now.
fermi_level : Fermi level.
k_data : The k-path to calculate, formatted like
["number_of_points x1 y1 z1 x2 y2 z2 name_of_begin_point name_of_end_point", ...]
.
which_k : Define which point in k-path to calculate, start counting from 1. You can set it ‘0’ for all k points, or ‘-1’ for no point. It is recommended to calculate the eigenvalues of different k points in parallel through it. (Invalid for dense matrix calculation)
num_band : The number of eigenvalues and eigenvectors desired. (Invalid for dense matrix calculation)
max_iter: Maximum number of iterations. (Invalid for dense matrix calculation)