pao_model.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_model
	Module for equivariant PAO-ML based on PyTorch.

Functions/Subroutines
subroutine, public	pao_model::pao_model_load (pao, qs_env, ikind, pao_model_file, model)
	Loads a PAO-ML model.
subroutine, public	pao_model::pao_model_predict (pao, qs_env)
	Fills paomatrix_X based on machine learning predictions.
subroutine, public	pao_model::pao_model_forces (pao, qs_env, matrix_g, forces)
	Calculate forces contributed by machine learning.