pao_ml Module Reference

Main module for PAO Machine Learning. More...

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

Detailed Description

Main module for PAO Machine Learning.

Author

Ole Schuett

Function/Subroutine Documentation

pao_ml_init()

subroutine, public pao_ml::pao_ml_init	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Initializes the learning machinery.

Parameters

pao	...
qs_env	...

Definition at line 84 of file pao_ml.F.

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pao_ml_predict()

subroutine, public pao_ml::pao_ml_predict	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env
	)

Fills paomatrix_X based on machine learning predictions.

Parameters

pao	...
qs_env	...

Definition at line 504 of file pao_ml.F.

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pao_ml_forces()

subroutine, public pao_ml::pao_ml_forces	(	type(pao_env_type), pointer	pao,
		type(qs_environment_type), pointer	qs_env,
		type(dbcsr_type)	matrix_g,
		real(dp), dimension(:, :), intent(inout)	forces
	)

Calculate forces contributed by machine learning.

Parameters

pao	...
qs_env	...
matrix_G	...
forces	...

Definition at line 622 of file pao_ml.F.

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