pao_ml_descriptor Module Reference

Feature vectors for describing chemical environments in a rotationally invariant fashion. More...

Functions/Subroutines
subroutine, public	pao_ml_calc_descriptor (pao, particle_set, qs_kind_set, cell, iatom, descriptor, descr_grad, forces)
	Calculates a descriptor for chemical environment of given atom. More...

Detailed Description

Feature vectors for describing chemical environments in a rotationally invariant fashion.

Author

Ole Schuett

Function/Subroutine Documentation

pao_ml_calc_descriptor()

subroutine, public pao_ml_descriptor::pao_ml_calc_descriptor	(	type(pao_env_type), pointer	pao,
		type(particle_type), dimension(:), pointer	particle_set,
		type(qs_kind_type), dimension(:), pointer	qs_kind_set,
		type(cell_type), pointer	cell,
		integer, intent(in)	iatom,
		real(dp), dimension(:), optional, allocatable	descriptor,
		real(dp), dimension(:), intent(in), optional	descr_grad,
		real(dp), dimension(:, :), intent(inout), optional	forces
	)

Calculates a descriptor for chemical environment of given atom.

Parameters

pao	...
particle_set	...
qs_kind_set	...
cell	...
iatom	...
descriptor	...
descr_grad	...
forces	...

Definition at line 54 of file pao_ml_descriptor.F.

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