Modules

ModuleSource FileDescription
array_operations_modarray_operations_mod.f90

This module provides supplementary functions and subroutines to handle matrix allocation, invertion, appending etc.

   array_operations_add_scalar_to_diagonal_submodarray_operations_add_scalar_to_diagonal_submod.f90

a submodule for add_scalar_to_diagonal subroutines

   array_operations_allocate_submodarray_operations_allocate_submod.f90

a submodule for allocate subroutines

   array_operations_append_submodarray_operations_append_submod.f90

a submodule for append subroutines

   array_operations_fill_symmetric_matrix_submodarray_operations_fill_symmetric_matrix_submod.f90

a submodule for append subroutines

   array_operations_invert_symmetric_matrix_submodarray_operations_invert_symmetric_matrix_submod.f90

a submodule for append subroutines

boundary_conditions_modboundary_conditions_mod.f90

This module contains subroutines that transform the asymptotic log-derivative matrix into the scattering S-matrix (see "Solution of coupled equations" section).

centrifugal_matrix_modcentrifugal_matrix_mod.f90

This module calculates the centrifugal matrix - see the second term in Eq. 3 in "What are coupled equations?" section.

channels_modchannels_mod.f90

This module provides subroutines that set the number of channels in the block, save quantum numbers for each channel (both in body- and space-fixed cases) and print quantum numbers on screen.

global_variables_modglobal_variables_mod.f90

This module defines global variables used throughout the code.

input_reader_modinput_reader_mod.f90

This module provides following functions and subroutines:

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input_validationinput_validation_mod.f90

This module provides subroutines validating read variables' values.

math_utilities_modmath_utilities_mod.f90

This module holds 4 types of functions:

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pes_matrix_modpes_matrix_mod.f90

This module provides functions calculating the algebraic coefficients \( g_{{\lambda},\gamma,\gamma'}^{Jp} \) entering the PES matrix, and the full PES matrix (see Eq. 1 in the "Coupling Matrix" section).

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physics_utilities_modphysics_utilities_mod.f90

This module provides helper functions: "units_conversion", "total_energy" "wavevector_squared_from_energy", and functions that count and save open levels in the rovibrational basis.

propagator_modpropagator_mod.f90

This modules contains the subroutines used by the renormalized Numerov propagator.

radial_coupling_terms_modradial_coupling_terms_mod.f90

This module provides all functions that handle radial coupling terms of the PES. It covers:

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save_s_matrix_modsave_s_matrix_mod.f90

This module provides procedures that save selective information to the S-matrix file.

special_functions_modspecial_functions_mod.f90

This module holds rctj, rcty, envj, msta1, msta2, from special_functions library, donwloaded from: https://people.sc.fsu.edu/~jburkardt/f_src/special_functions/special_functions.html

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state_to_state_cross_sections_modstate_to_state_cross_sections_mod.f90

This module provides functions and subroutines for calculating and analyzing state-to-state cross-sections. It is divided into three parts:

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unitarity_check_modunitarity_check_mod.f90

This module contains subroutines that check the unitarity condition of the S-matrix (see Eq. (13) in "Solution of coupled equations").

utility_functions_modutility_functions_mod.f90

This module contains functions which handle writing messages/errors/warnings on screen, formatting headers, summary of the calculations and a few other supporting functions.

module~~graph~~ModuleGraph module~unitarity_check_mod unitarity_check_mod module~utility_functions_mod utility_functions_mod module~unitarity_check_mod->module~utility_functions_mod module~global_variables_mod global_variables_mod module~unitarity_check_mod->module~global_variables_mod iso_fortran_env iso_fortran_env module~unitarity_check_mod->iso_fortran_env module~channels_mod channels_mod module~channels_mod->module~utility_functions_mod module~channels_mod->module~global_variables_mod module~physics_utilities_mod physics_utilities_mod module~channels_mod->module~physics_utilities_mod module~channels_mod->iso_fortran_env module~boundary_conditions_mod boundary_conditions_mod module~math_utilities_mod math_utilities_mod module~boundary_conditions_mod->module~math_utilities_mod module~boundary_conditions_mod->module~global_variables_mod module~boundary_conditions_mod->module~physics_utilities_mod module~array_operations_mod array_operations_mod module~boundary_conditions_mod->module~array_operations_mod module~boundary_conditions_mod->iso_fortran_env fwigxjpf fwigxjpf module~boundary_conditions_mod->fwigxjpf module~array_operations_invert_symmetric_matrix_submod array_operations_invert_symmetric_matrix_submod module~array_operations_invert_symmetric_matrix_submod->module~utility_functions_mod module~array_operations_invert_symmetric_matrix_submod->module~array_operations_mod module~input_reader_mod input_reader_mod module~input_reader_mod->module~utility_functions_mod module~input_reader_mod->module~global_variables_mod module~input_reader_mod->module~physics_utilities_mod module~input_validation input_validation module~input_reader_mod->module~input_validation module~input_reader_mod->module~array_operations_mod module~input_reader_mod->iso_fortran_env module~array_operations_append_submod array_operations_append_submod module~array_operations_append_submod->module~array_operations_mod module~special_functions_mod special_functions_mod module~math_utilities_mod->module~special_functions_mod module~math_utilities_mod->module~utility_functions_mod module~math_utilities_mod->iso_fortran_env module~array_operations_add_scalar_to_diagonal_submod array_operations_add_scalar_to_diagonal_submod module~array_operations_add_scalar_to_diagonal_submod->module~array_operations_mod module~utility_functions_mod->iso_fortran_env module~global_variables_mod->iso_fortran_env module~state_to_state_cross_sections_mod state_to_state_cross_sections_mod module~state_to_state_cross_sections_mod->module~utility_functions_mod module~state_to_state_cross_sections_mod->module~global_variables_mod module~state_to_state_cross_sections_mod->module~physics_utilities_mod module~state_to_state_cross_sections_mod->module~array_operations_mod module~state_to_state_cross_sections_mod->iso_fortran_env module~pes_matrix_mod pes_matrix_mod module~pes_matrix_mod->module~math_utilities_mod module~pes_matrix_mod->module~utility_functions_mod module~pes_matrix_mod->module~global_variables_mod module~pes_matrix_mod->module~physics_utilities_mod module~pes_matrix_mod->module~array_operations_mod module~radial_coupling_terms_mod radial_coupling_terms_mod module~pes_matrix_mod->module~radial_coupling_terms_mod module~pes_matrix_mod->iso_fortran_env module~physics_utilities_mod->module~utility_functions_mod module~physics_utilities_mod->module~global_variables_mod module~physics_utilities_mod->module~array_operations_mod module~physics_utilities_mod->iso_fortran_env module~save_s_matrix_mod save_s_matrix_mod module~save_s_matrix_mod->module~utility_functions_mod module~save_s_matrix_mod->module~global_variables_mod module~save_s_matrix_mod->iso_fortran_env module~input_validation->module~utility_functions_mod module~input_validation->module~global_variables_mod module~input_validation->iso_fortran_env module~centrifugal_matrix_mod centrifugal_matrix_mod module~centrifugal_matrix_mod->module~global_variables_mod module~centrifugal_matrix_mod->module~array_operations_mod module~centrifugal_matrix_mod->iso_fortran_env module~propagator_mod propagator_mod module~propagator_mod->module~utility_functions_mod module~propagator_mod->module~global_variables_mod module~propagator_mod->module~pes_matrix_mod module~propagator_mod->module~physics_utilities_mod module~propagator_mod->module~centrifugal_matrix_mod module~propagator_mod->module~array_operations_mod module~propagator_mod->iso_fortran_env module~array_operations_fill_symmetric_matrix_submod array_operations_fill_symmetric_matrix_submod module~array_operations_fill_symmetric_matrix_submod->module~utility_functions_mod module~array_operations_fill_symmetric_matrix_submod->module~array_operations_mod module~array_operations_mod->iso_fortran_env module~radial_coupling_terms_mod->module~math_utilities_mod module~radial_coupling_terms_mod->module~utility_functions_mod module~radial_coupling_terms_mod->module~global_variables_mod module~radial_coupling_terms_mod->iso_fortran_env module~array_operations_allocate_submod array_operations_allocate_submod module~array_operations_allocate_submod->module~array_operations_mod program~scattering SCATTERING program~scattering->module~unitarity_check_mod program~scattering->module~channels_mod program~scattering->module~boundary_conditions_mod program~scattering->module~input_reader_mod program~scattering->module~utility_functions_mod program~scattering->module~global_variables_mod program~scattering->module~state_to_state_cross_sections_mod program~scattering->module~pes_matrix_mod program~scattering->module~physics_utilities_mod program~scattering->module~save_s_matrix_mod program~scattering->module~propagator_mod program~scattering->module~array_operations_mod program~scattering->module~radial_coupling_terms_mod program~scattering->iso_fortran_env proc~percival_seaton_coefficient percival_seaton_coefficient proc~percival_seaton_coefficient->fwigxjpf
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