The following information is saved to the S-matrix binary file:
- label, "2" (a code name for diatom - atom scattering in the BIGOS package), number_of_basis_levels,
reduced_mass (in atomic mass untis),
- (vib_levels(level_index_), rot_levels(level_index_), level_index_ = 1, number_of_basis_levels)
- (internal_energies(level_index_), level_index_ = 1, number_of_basis_levels) (in cm-1)
-
initial_level, energy (in cm-1)
-
jtot_, parity_index, number_of_open_channels
(current value of \( J \), \( p \) (if \( p=1 \), parity_index = 0, if \( p = -1 \), parity_index = 1) and number of open channels within the block)
- (channels_level_indices(iopen), channels_l_values(iopen), wv(iopen), iopen = 1, number_of_open_channels)
(channels_level_indices is an integer array which keeps the values of pointers to the vib_levels and
rot_levels, channels_l_values is an array containing all \( l \) values
corresponding to open channels, wv keeps values of \( k_{\gamma} \) for each open channel (in 1/Å)).
- (srmatrix(iopen,iopen2), iopen2 = 1, iopen), iopen = 1, nopen)
(real part of the S-matrix; only the lower triangle of the matrix is saved)
- (simatrix(iopen,iopen2), iopen2 = 1, iopen), iopen = 1, nopen)
(imaginary part of the S-matrix; only the lower triangle of the matrix is saved)
The last four steps are repeated for each block, looping over parity and total angular momentum.