quantum_fragment_center_of_charge Function

  1. mimic_fragments.F90
  2. mimic_fragments
  3. quantum_fragment_center_of_charge

private pure function quantum_fragment_center_of_charge(this) result(center_of_charge)

compute quantum-fragment center-of-charge

Arguments

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

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


Contents

Source Code

quantum_fragment_center_of_charge

Source Code

pure function quantum_fragment_center_of_charge(this) result(center_of_charge)

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

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

    center_of_charge = compute_center_of_charge(this%nuclei)

end function quantum_fragment_center_of_charge