calculate_single_SF_element Subroutine

private subroutine calculate_single_SF_element(number_of_channels, total_angular_momentum_, v_, j_, vp_, jp_, l_, lp_, channel_indices, channels_omega_values, bf_matrix, sf_element)

calculates a single space-fixed matrix element from Eq. (2) in "Solution of coupled equations"

Arguments

Type IntentOptional Attributes Name
integer(kind=int32), intent(in) :: number_of_channels

size of the basis
integer(kind=int32), intent(in) :: total_angular_momentum_

total angular momentum
integer(kind=int32), intent(in) :: v_

vibrational and rotational quantum numbers
integer(kind=int32), intent(in) :: j_

vibrational and rotational quantum numbers
integer(kind=int32), intent(in) :: vp_

vibrational and rotational quantum numbers
integer(kind=int32), intent(in) :: jp_

vibrational and rotational quantum numbers
integer(kind=int32), intent(in) :: l_

orbital angular momenta
integer(kind=int32), intent(in) :: lp_

orbital angular momenta
integer(kind=int32), intent(in) :: channel_indices(number_of_channels)

holds the indices pointing to the basis arrays
integer(kind=int32), intent(in) :: channels_omega_values(number_of_channels)

holds all values of \bar{\Omega}
real(kind=dp), intent(in) :: bf_matrix(number_of_channels,number_of_channels)

matrix in the BF frame
real(kind=dp), intent(out) :: sf_element

(output) matrix element in the SF frame

Calls

proc~~calculate_single_sf_element~~CallsGraph proc~calculate_single_sf_element calculate_single_SF_element proc~p_coeff p_coeff proc~calculate_single_sf_element->proc~p_coeff fwig3jj fwig3jj proc~p_coeff->fwig3jj

Called by

proc~~calculate_single_sf_element~~CalledByGraph proc~calculate_single_sf_element calculate_single_SF_element proc~calculate_sf_matrix_from_bf_matrix calculate_sf_matrix_from_bf_matrix proc~calculate_sf_matrix_from_bf_matrix->proc~calculate_single_sf_element program~scattering SCATTERING program~scattering->proc~calculate_sf_matrix_from_bf_matrix

Contents

Variables

Source Code

calculate_single_SF_element

Variables

Type Visibility Attributes Name Initial
integer(kind=int32), private :: channel_index_1_
integer(kind=int32), private :: channel_index_2_
real(kind=dp), private :: p_coeff_inner
real(kind=dp), private :: p_coeff_outer
real(kind=dp), private :: sum_inner
real(kind=dp), private :: sum_outer

Source Code

      subroutine calculate_single_SF_element(number_of_channels,               &
         total_angular_momentum_, v_, j_, vp_, jp_, l_, lp_,                   &
         channel_indices, channels_omega_values, bf_matrix, sf_element)
         !! calculates a single space-fixed matrix element from Eq. (2) in
         !! "Solution of coupled equations" 
         !---------------------------------------------------------------------!
         integer(int32), intent(in) :: number_of_channels
            !! size of the basis
         integer(int32), intent(in) :: total_angular_momentum_
            !! total angular momentum
         integer(int32), intent(in) :: v_, j_, vp_, jp_
            !! vibrational and rotational quantum numbers
         integer(int32), intent(in) :: l_, lp_
            !! orbital angular momenta
         integer(int32), intent(in) :: channel_indices(number_of_channels)
            !! holds the indices pointing to the basis arrays
         integer(int32), intent(in) :: channels_omega_values(number_of_channels)
            !! holds all values of \bar{\Omega}
         real(dp), intent(in) :: bf_matrix(number_of_channels, number_of_channels)
            !! matrix in the BF frame
         real(dp), intent(out) :: sf_element
            !! (output) matrix element in the SF frame
         !---------------------------------------------------------------------!
         integer(int32) :: channel_index_1_, channel_index_2_
         real(dp) :: p_coeff_outer, p_coeff_inner, sum_outer, sum_inner
         !---------------------------------------------------------------------!
         sum_outer = 0.0_dp
         do channel_index_1_ = 1, number_of_channels
            if (vib_levels(channel_indices(channel_index_1_)) /= v_ .or.       &
               rot_levels(channel_indices(channel_index_1_)) /= j_) cycle
            p_coeff_outer = p_coeff(total_angular_momentum_, j_, l_,           &
               channels_omega_values(channel_index_1_))
            sum_inner = 0.0_dp
            do channel_index_2_ = 1, number_of_channels
               if (vib_levels(channel_indices(channel_index_2_)) /= vp_ .or.   &
                  rot_levels(channel_indices(channel_index_2_)) /= jp_) cycle
               p_coeff_inner = p_coeff(total_angular_momentum_, jp_, lp_,      &
                  channels_omega_values(channel_index_2_))
               sum_inner = sum_inner + p_coeff_inner                           &
                  * bf_matrix(channel_index_1_,channel_index_2_)
            end do
            sum_outer = sum_outer + p_coeff_outer * sum_inner
         end do
         sf_element = sum_outer
         !---------------------------------------------------------------------!
      end subroutine calculate_single_SF_element