Routines to calculate cross sections with MQDT + S-matrix
Given a rotationally resolved S-matrix, calculate rotational (de-)excitation cross section probabilities for the supplied transitions.
| Type | Intent | Optional | Attributes | Name | ||
|---|---|---|---|---|---|---|
| real(kind=dp), | intent(in) | :: | total_energy_grid(:) |
The total energy grid on which the S-matrix will be evaluated |
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| type(rvector_type), | intent(out), | allocatable | :: | prob(:) |
Probability at each pair of channels (n,N,Ka,Kc) ←→ (n',N',Ka',Kc') |
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| type(asymtop_rot_transition_type), | intent(inout), | allocatable | :: | transitions(:) |
Array of transitions that will be considered for (de-)excitation |
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| integer, | intent(in) | :: | nmin |
Min/max values of N to consider for excitation calculations |
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| integer, | intent(in) | :: | nmax |
Min/max values of N to consider for excitation calculations |
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| integer, | intent(in) | :: | targcharge |
Charge of the target molecule |
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| type(cmatrix_type), | intent(in) | :: | smat_j(jmin:jmax) |
Array of S-matrix sub-blocks for each J |
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| integer, | intent(in) | :: | jmin |
Min/max values of J to consider for the S-matrix subblocks |
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| integer, | intent(in) | :: | jmax |
Min/max values of J to consider for the S-matrix subblocks |
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| type(asymtop_rot_channel_l_vector_type), | intent(in) | :: | channels_j(jmin:jmax) |
Contains the array of channels for each J |
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| type(asymtop_rot_channel_l_type), | intent(in) | :: | channels_tot(:) |
Contains the array of channels ∀ J |
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| integer, | intent(in) | :: | spin_isomer_kind |
What kinda spin symmetry we need to respect |
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| character(len=1), | intent(in) | :: | symaxis |
The symmetry axis of the target |