(git:0de0cc2)
pao_ml_descriptor.F File Reference

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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. More...