compute_lr_energy Subroutine

  1. mimic_long_range.F90
  2. mimic_long_range
  3. compute_lr_energy

public subroutine compute_lr_energy(quantum_fragment, energy, tensor_sums)

compute interaction energy between quantum fragment and long-range atoms

Arguments

TypeIntentOptionalAttributesName
type(quantum_fragment_type), intent(in) :: quantum_fragment

quantum fragment
real(kind=dp), intent(out) :: energy

interaction energy
real(kind=dp), intent(in), dimension(:):: tensor_sums

Array stroing tensor sums

Contents

Source Code

compute_lr_energy

Source Code

subroutine compute_lr_energy(quantum_fragment, &
                             energy, tensor_sums)

    !> quantum fragment
    type(quantum_fragment_type), intent(in) :: quantum_fragment
    !> interaction energy
    real(dp), intent(out) :: energy
    !> Array stroing tensor sums
    real(dp), dimension(:), intent(in) :: tensor_sums

    call timer_start("compute_lr_energy")

    energy = 0.0_dp

    energy = dot_product(quantum_fragment%nuclear_multipoles%values, tensor_sums)

    call timer_stop

end subroutine compute_lr_energy