pao_ml_descriptor.F File Reference

#include "./base/base_uses.f90"

Go to the source code of this file.

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

Functions/Subroutines
subroutine, public	pao_ml_descriptor::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.