Read K-matrices from an electron-molecule scattering calculation, get S-matrices, add the rotation via the rotational frame transformation for asymmetric tops, then use the MQDT channel elimination to get electron-impact excitation cross sections entirely from the K-matrix scattering data.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| type(config_type), | intent(in) | :: | cfg | |||
| type(N_states_type), | intent(in) | :: | n_states(:) | |||
| real(kind=dp), | intent(in) | :: | egrid_tot_smat(:) |
Total energy grid for the S-matrix cross sections |
||
| character(len=*), | intent(in) | :: | smat_output_directory | |||
| type(asymtop_rot_transition_type), | intent(out), | allocatable | :: | transitions(:) | ||
| type(rvector_type), | intent(out), | allocatable | :: | xs_xcite_spinavg(:) |
Array of arrays of excitation cross sections for all spin multiplicities |
|
| type(rvector_type), | intent(out), | allocatable | :: | xs_dxcite_spinavg(:) |
Array of arrays of de-excitation cross sections for all spin multiplicities |