Documentation for module pao_ml

Main module for PAO Machine Learning

source: pao_ml.F
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public Subroutines/Functions:

Calculate forces contributed by machine learning
SUBROUTINE
pao_ml_init (pao, qs_env)
Initializes the learning machinery
SUBROUTINE
pao_ml_predict (pao, qs_env)
Fills pao%matrix_X based on machine learning predictions

SUBROUTINEpao_ml_forces(pao, qs_env, matrix_g, forces)

Calculate forces contributed by machine learning

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...
:: matrix_g ...
REAL(dp),
INTENT(inout)
:: forces(:,:) ...

SUBROUTINEpao_ml_init(pao, qs_env)

Initializes the learning machinery

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...

SUBROUTINEpao_ml_predict(pao, qs_env)

Fills pao%matrix_X based on machine learning predictions

Arguments:
POINTER
:: pao ...
POINTER
:: qs_env ...