quantum_fragment_centroid Function

  1. mimic_fragments.F90
  2. mimic_fragments
  3. quantum_fragment_centroid

private pure function quantum_fragment_centroid(this) result(centroid)

compute quantum-fragment centroid

Arguments

TypeIntentOptionalAttributesName
class(quantum_fragment_type), intent(in) :: this

Return Value real(kind=dp),dimension(3)


Contents

Source Code

quantum_fragment_centroid

Source Code

pure function quantum_fragment_centroid(this) result(centroid)

    class(quantum_fragment_type), intent(in) :: this

    real(dp), dimension(3) :: centroid

    centroid = compute_centroid(this%nuclei)

end function quantum_fragment_centroid