global_variables_mod Module

converter from atomic mass units to atomic units of mass

converter from atomic units of length to angstrom

number of consecutive blocks for which the threshold condition on cross-sections needs to be fulfilled to terminate calculations if "jtot_max" = -1

array holding necessary radial coupling terms of the PES (based on levels provided in the basis); the 3 dimensions correspond to \(R, \lambda, \eta \eta'\) grids and are of (number_of_r_points, number_of_legendre_indices, minimal_number_of_coupling_terms) size

arrays holding spline coefficients interpolating coupling_terms

arrays holding spline coefficients interpolating coupling_terms

arrays holding spline coefficients interpolating coupling_terms

name of the file with tabulated radial coupling terms of the PES

unit number for reading the coupling terms file

unit used for intermolecular distances in the radial coupling terms file; only "bohr" and "angstrom" are accepted

threshold condition on elastic cross-sections used in "jtot_max"=-1

if "relative_energy_flag" = 0, "energy" is the total energy if "relative_energy_flag" = 1, "energy" is the kinetic energy

converter from atomic units of energy to cm\(^{-1}\)

threshold condition on elastic cross-sections used in "jtot_max"=-1

if "relative_energy_flag" = 1, "initial" points to a specific level in the basis indicating the initial molecular level

unit number for reading the input file

array holding energies of rovibrational levels of the molecule, corresponding to vib_levels and rot_levels elements; of number_of_basis_levels size

range of total angular momenta, for which coupled equations are solved

range of total angular momenta, for which coupled equations are solved

range of total angular momenta, for which coupled equations are solved

user-defined label

array holding legendre indices of the PES expansion, \(\lambda\), of number_of_legendre_indices size; see Eq. 2 in the "Coupling Matrix" section

minimal number of coupling terms based on levels provided in the basis

number of lines that at the beginning of "coupling_terms_file_name" that are to be skipped

number of rovibrational levels in the basis

number of the radial coupling terms in the potential expansion

number of grid points for the radial coupling terms in the potential expansion

unit number for writing partial cross-sections to an external file

name of the file holding partial state-to-state cross-sections

\(\Pi\) value

the absolute value of the depth of the potential, included in the determination of the step size of the propagator through \(k_{potential_depth} = \sqrt{2\mu(\mathrm{potential_depth})}\)

print level control; should be >= 0

if .true. partial cross-sections will be saved to "partial_xs_file_name"

array holding \(R\) grid points, filled while reading radial coupling terms from the "coupling_terms_file_name"; of "number_of_r_points" size

range of the propagation

range of the propagation

if >=0, r_step is used to determine number of steps on the \(R\) grid; otherwise, grid is determined from "steps"

converter for the units of length used during coupling terms read

converter for the units of energy used during coupling terms read

reduced mass of the scattering system

arrays holding quantum numbers of the necessary radial coupling terms (based on levels provided in the basis): \(\eta = v, j\), and \(\eta' = v', j'\), of "minimal_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section

arrays holding quantum numbers of the necessary radial coupling terms (based on levels provided in the basis): \(\eta = v, j\), and \(\eta' = v', j'\), of "minimal_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section

arrays holding quantum numbers of the necessary radial coupling terms (based on levels provided in the basis): \(\eta = v, j\), and \(\eta' = v', j'\), of "minimal_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section

arrays holding quantum numbers of the necessary radial coupling terms (based on levels provided in the basis): \(\eta = v, j\), and \(\eta' = v', j'\), of "minimal_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section

if set to 0, "energy" is interpreted as the total energy, if set to 1, "energy" is interpreted as kinetic energy calculated with respect to selected "initial" level

arrays holding quantum numbers of radial coupling terms: \(\eta = v, j\), and \(\eta' = v', j'\), of "total_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section

array holding rotational quantum numbers, of number_of_basis_levels size,

arrays holding quantum numbers of radial coupling terms: \(\eta = v, j\), and \(\eta' = v', j'\), of "total_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section

name of the S-matrix file

unit number for writing S-matrix to an external file

number of steps per half-de Broglie wavelength of the scattering system; if provided on input, the number of \(R\)-grid points is determined as \(N = \frac{R_{max}-R_{min}}{\pi(k_{max}+k_{potential_depth})}\mathrm{steps}\), where \(k_{max}\) is the largest wavevector in a given block, and \(k_{potential_depth}\) is the correction due to the depth of the potential, see "potential_depth"

array holding read radial coupling terms of the PES; the 3 dimensions correspond to \(R, \lambda, \eta \eta'\) grids and are of (number_of_r_points, number_of_legendre_indices, total_number_of_coupling_terms) size

total number of coupling terms provided in "coupling_terms_file_name"

tolerance on the unitarity check, see Eq. (13) in "Solution of the coupled equations" section

if .true. mass and energy units are converted

arrays holding quantum numbers of radial coupling terms: \(\eta = v, j\), and \(\eta' = v', j'\), of "total_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section

array holding vibrational quantum numbers, of number_of_basis_levels size

arrays holding quantum numbers of radial coupling terms: \(\eta = v, j\), and \(\eta' = v', j'\), of "total_number_of_coupling_terms" size; see Eq. 2 in the "Coupling Matrix" section