calculate_coupling_matrix Subroutine

private subroutine calculate_coupling_matrix(intermolecular_distance_, pes_matrix_, centrifugal_matrix_, coupling_matrix_)

Combines the contribution from the interaction potential, total and and internal energy (pes_matrix_) with centrifugal matrix \( W_{\mathrm{N}} = V_{\mathrm{N}} + 1/R^{2} L^{2} \)

Arguments

Type IntentOptional Attributes Name
real(kind=dp), intent(in) :: intermolecular_distance_

intermolecular distance
real(kind=dp), intent(in) :: pes_matrix_(:,:)

holds contribution from the interaction potential, total and and internal energy
real(kind=dp), intent(in) :: centrifugal_matrix_(:,:)

\(R^{2}\) centrifugal matrix
real(kind=dp), intent(inout) :: coupling_matrix_(:,:)

(output) Coupling (W) matrix

Called by

proc~~calculate_coupling_matrix~~CalledByGraph proc~calculate_coupling_matrix calculate_coupling_matrix proc~initial_setup initial_setup proc~initial_setup->proc~calculate_coupling_matrix proc~general_propagation_step general_propagation_step proc~general_propagation_step->proc~calculate_coupling_matrix proc~numerov numerov proc~numerov->proc~initial_setup proc~numerov->proc~general_propagation_step proc~handle_final_propagation_steps handle_final_propagation_steps proc~numerov->proc~handle_final_propagation_steps proc~handle_final_propagation_steps->proc~general_propagation_step program~scattering SCATTERING program~scattering->proc~numerov

Contents

Source Code

calculate_coupling_matrix

Source Code

      subroutine calculate_coupling_matrix(intermolecular_distance_,           &
         pes_matrix_, centrifugal_matrix_, coupling_matrix_)
         !! Combines the contribution from the interaction potential, total and
         !! and internal energy (pes_matrix_) with centrifugal matrix
         !! \\( W_{\mathrm{N}} = V_{\mathrm{N}} + 1/R^{2} L^{2} \\)
         !---------------------------------------------------------------------!
         real(dp), intent(in) :: intermolecular_distance_
            !! intermolecular distance
         real(dp), intent(in) :: pes_matrix_(:,:)
            !! holds contribution from the interaction potential, total and
            !! and internal energy
         real(dp), intent(in) :: centrifugal_matrix_(:,:)
            !! \\(R^{2}\\) centrifugal matrix
         real(dp), intent(inout) :: coupling_matrix_(:,:)
            !! (output) Coupling (W) matrix
         !---------------------------------------------------------------------!
         coupling_matrix_ = pes_matrix_                                        &
            + (1.0_dp/intermolecular_distance_**2.0_dp) * centrifugal_matrix_
         !---------------------------------------------------------------------!
      end subroutine calculate_coupling_matrix