pao_ml.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

Modules
module	pao_ml
	Main module for PAO Machine Learning.

Functions/Subroutines
subroutine, public	pao_ml::pao_ml_init (pao, qs_env)
	Initializes the learning machinery.
subroutine, public	pao_ml::pao_ml_predict (pao, qs_env)
	Fills paomatrix_X based on machine learning predictions.
subroutine, public	pao_ml::pao_ml_forces (pao, qs_env, matrix_g, forces)
	Calculate forces contributed by machine learning.