boundary_conditions_mod – the SCATTERING code

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

Uses

- array_operations_mod
- math_utilities_mod
- iso_fortran_env
- physics_utilities_mod
- global_variables_mod
- fwigxjpf
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Used by

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Graph Key

Nodes of different colours represent the following:

Solid arrows point from a submodule to the (sub)module which it is descended from. Dashed arrows point from a module or program unit to modules which it uses. Where possible, edges connecting nodes are given different colours to make them easier to distinguish in large graphs.

Functions

p_coeff

Subroutines

calculate_k_matrix calculate_s_matrix calculate_sf_matrix_from_bf_matrix calculate_single_SF_element

Functions

private function p_coeff(total_angular_momentum_, j_, l_, omega_) result(p_coeff_)

calculates the P coefficients from Eq. (3) in "Solution of coupled equations"

Arguments

Type	Intent		Name
integer(kind=int32),	intent(in)	::	total_angular_momentum_	total angular momentum
integer(kind=int32),	intent(in)	::	j_	rotational quantum number
integer(kind=int32),	intent(in)	::	l_	orbital angular momentum
integer(kind=int32),	intent(in)	::	omega_	projection of j on the BF-Z axis

Return Value real(kind=dp)

result - P function (Eq. (3) in "Solution of coupled equations")

Subroutines

public subroutine calculate_k_matrix(number_of_channels, log_der_matrix, number_of_open_channels, channel_indices, channel_l_values, r_, k_matrix)

calculates the K-matrix from log-derivative matrix using Eq. (4) in "Solution of coupled equations"

Arguments

Type	Intent		Name
integer(kind=int32),	intent(in)	::	number_of_channels	y-matrix is of number_of_channels x number_of_channels size
real(kind=dp),	intent(in)	::	log_der_matrix(number_of_channels,number_of_channels)	asymptotic log-derivative matrix
integer(kind=int32),	intent(in)	::	number_of_open_channels	number of open channels
integer(kind=int32),	intent(in)	::	channel_indices(number_of_channels)	holds the indices pointing to the basis arrays
integer(kind=int32),	intent(in)	::	channel_l_values(number_of_channels)	holds all values of l
real(kind=dp),	intent(in)	::	r_	r_max
real(kind=dp),	intent(inout)	::	k_matrix(number_of_open_channels,number_of_open_channels)	K-matrix

public subroutine calculate_s_matrix(number_of_open_channels, k_matrix, s_matrix_real, s_matrix_imag)

calculates S-matrix from open-open portion of the K-matrix using Eq. (12) in "Solution of coupled equations"

Arguments

Type	Intent		Name
integer(kind=int32),	intent(in)	::	number_of_open_channels	number of open channels
real(kind=dp),	intent(in)	::	k_matrix(number_of_open_channels,number_of_open_channels)	K-matrix
real(kind=dp),	intent(inout)	::	s_matrix_real(number_of_open_channels,number_of_open_channels)	(output) real part of the S-matrix
real(kind=dp),	intent(inout)	::	s_matrix_imag(number_of_open_channels,number_of_open_channels)	(output) imaginary part of the S-matrix

public subroutine calculate_sf_matrix_from_bf_matrix(number_of_channels, total_angular_momentum_, channel_indices, channels_omega_values, channel_l_values, bf_matrix, sf_matrix)

takes as an input matrix in the body-fixed frame and transforms it to the spec-fixed frame; iterates over all matrix elements and calls calculate_single_SF_element

Arguments

Type	Intent		Name
integer(kind=int32),	intent(in)	::	number_of_channels	size of the basis
integer(kind=int32),	intent(in)	::	total_angular_momentum_	total angular momentum
integer(kind=int32),	intent(in)	::	channel_indices(number_of_channels)	holds the indices pointing to the basis arrays
integer(kind=int32),	intent(in)	::	channels_omega_values(number_of_channels)	holds all values of \bar{\Omega}
integer(kind=int32),	intent(in)	::	channel_l_values(number_of_channels)	holds all values of l
real(kind=dp),	intent(in)	::	bf_matrix(number_of_channels,number_of_channels)	matrix in the BF frame
real(kind=dp),	intent(inout)	::	sf_matrix(number_of_channels,number_of_channels)	(output) matrix in the SF frame

private subroutine calculate_single_SF_element(number_of_channels, total_angular_momentum_, v_, j_, vp_, jp_, l_, lp_, channel_indices, channels_omega_values, bf_matrix, sf_element)

calculates a single space-fixed matrix element from Eq. (2) in "Solution of coupled equations"

Arguments

Type	Intent		Name
integer(kind=int32),	intent(in)	::	number_of_channels	size of the basis
integer(kind=int32),	intent(in)	::	total_angular_momentum_	total angular momentum
integer(kind=int32),	intent(in)	::	v_	vibrational and rotational quantum numbers
integer(kind=int32),	intent(in)	::	j_	vibrational and rotational quantum numbers
integer(kind=int32),	intent(in)	::	vp_	vibrational and rotational quantum numbers
integer(kind=int32),	intent(in)	::	jp_	vibrational and rotational quantum numbers
integer(kind=int32),	intent(in)	::	l_	orbital angular momenta
integer(kind=int32),	intent(in)	::	lp_	orbital angular momenta
integer(kind=int32),	intent(in)	::	channel_indices(number_of_channels)	holds the indices pointing to the basis arrays
integer(kind=int32),	intent(in)	::	channels_omega_values(number_of_channels)	holds all values of \bar{\Omega}
real(kind=dp),	intent(in)	::	bf_matrix(number_of_channels,number_of_channels)	matrix in the BF frame
real(kind=dp),	intent(out)	::	sf_element	(output) matrix element in the SF frame

boundary_conditions_mod Module

Contents

Functions

Subroutines

Uses

Used by

Contents

Functions

Subroutines

Functions

private function p_coeff(total_angular_momentum_, j_, l_, omega_) result(p_coeff_)

Arguments

Return Value real(kind=dp)

Subroutines

public subroutine calculate_k_matrix(number_of_channels, log_der_matrix, number_of_open_channels, channel_indices, channel_l_values, r_, k_matrix)

Arguments

public subroutine calculate_s_matrix(number_of_open_channels, k_matrix, s_matrix_real, s_matrix_imag)

Arguments

public subroutine calculate_sf_matrix_from_bf_matrix(number_of_channels, total_angular_momentum_, channel_indices, channels_omega_values, channel_l_values, bf_matrix, sf_matrix)

Arguments

private subroutine calculate_single_SF_element(number_of_channels, total_angular_momentum_, v_, j_, vp_, jp_, l_, lp_, channel_indices, channels_omega_values, bf_matrix, sf_element)

Arguments