Documentation for module pao_ml_descriptor

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

source: pao_ml_descriptor.F
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public Subroutines/Functions:

Calulates a descriptor for chemical environment of given atom

SUBROUTINEpao_ml_calc_descriptor(pao, particle_set, qs_kind_set, cell, iatom, descriptor, descr_grad, forces)

Calulates a descriptor for chemical environment of given atom

Arguments:
POINTER
:: pao ...
POINTER
:: particle_set(:) ...
POINTER
:: qs_kind_set(:) ...
TYPE(cell_type),
POINTER
:: cell ...
INTEGER,
INTENT(in)
:: iatom ...
REAL(dp),
ALLOCATABLE, OPTIONAL
:: descriptor(:) ...
REAL(dp),
INTENT(in),
OPTIONAL
:: descr_grad(:) ...
REAL(dp),
INTENT(inout),
OPTIONAL
:: forces(:,:) ...