linemixing.h File Reference

Line mixing calculation implementation. More...

#include "absorption.h"
#include "complex.h"
#include "constants.h"
#include "rational.h"

Go to the source code of this file.

Classes
class	AdiabaticFactor
	Adiabatic factor computations. More...
class	BasisRate
	Basis rate of transitions. More...
struct	OffDiagonalElementOutput
	Struct to help keep position of the two matched outputs clear. More...
struct	SecondOrderLineMixingCoeffs
	To keep track of (y0 + y1 * (T0 / T - 1.)) * pow(T0 / T, n) More...

Namespaces
	Molecule
	Molecular constant.
	Molecule::O2_66
	O2-66 constants.
	Molecule::CO2_626
	CO-626 constants.
	OffDiagonalElement
	Methods to compute off diagonal elements.

Enumerations
enum	Molecule::Name { Molecule::Name::O2_66, Molecule::Name::CO2_626 }
	Name of molecules. More...
enum	OffDiagonalElement::Type { OffDiagonalElement::Type::CO2_IR, OffDiagonalElement::Type::O2_66_MW }
	Type of off diagonal element computations. More...
enum	RedPoleType { RedPoleType::ElectricRoVibDipole, RedPoleType::MagneticQuadrapole }
	Type of reduced dipole. More...

Functions
template<class T >
Numeric	rotational_energy_hund_b_molecule (T J, T N, T J2, Numeric B, Numeric D, Numeric H, Numeric gamma, Numeric gamma_D, Numeric gamma_H, Numeric lambda, Numeric lambda_D, Numeric lambda_H)
	Compute the rotational energy of a Hund b case molecule. More...
template<class T >
Numeric	Molecule::O2_66::hamiltonian_freq (T J, int dcol=0, int drow=0)
	Hamiltonian frequency. More...
template<class T >
constexpr Numeric	Molecule::CO2_626::hamiltonian_freq (T J)
	Hamiltonian frequency. More...
OffDiagonalElementOutput	OffDiagonalElement::CO2_IR (const Rational &Jku, const Rational &Jju, const Rational &Jkl, const Rational &Jjl, const Rational &l2ku, const Rational &l2ju, const Rational &l2kl, const Rational &l2jl, const Numeric &j_rho, const Numeric &k_rho, const BasisRate &br, const AdiabaticFactor &af, const Numeric &T, const Numeric &B0, const Numeric &main_mass, const Numeric &collider_mass)
	CO2 IR off diagonal element computer. More...
OffDiagonalElementOutput	OffDiagonalElement::O2_66_MW (const Rational &J1u, const Rational &N1u, const Rational &J1l, const Rational &N1l, const Rational &J2u, const Rational &N2u, const Rational &J2l, const Rational &N2l, const Numeric &rho1, const Numeric &rho2, const Numeric &T, const Numeric &collider_mass)
	O2-66 MW off diagonal element computer. More...
Matrix	hartmann_ecs_interface (const AbsorptionLines &abs_lines, const ArrayOfSpeciesTag &collider_species, const Vector &collider_species_vmr, const SpeciesAuxData &partition_functions, const Numeric &T, const Index &size)
	Energy corrected sudden relaxation matrix using Hartmann's method. More...
Vector	population_density_vector (const AbsorptionLines &abs_lines, const SpeciesAuxData &partition_functions, const Numeric &T)
	Compute the population density. More...
Vector	dipole_vector (const AbsorptionLines &abs_lines, const SpeciesAuxData &partition_functions)
	Dipole vector. More...
Vector	reduced_dipole_vector (const AbsorptionLines &abs_lines, const RedPoleType type)
	Reduced dipole vector. More...
Vector	rosenkranz_scaling_second_order (const AbsorptionLines &abs_lines, const Matrix &W, const Vector &d0)
	Computes G for Rosenkranz's line mixing coefficients. More...
Vector	rosenkranz_shifting_second_order (const AbsorptionLines &abs_lines, const Matrix &W)
	Computes DV for Rosenkranz's line mixing coefficients. More...
Vector	rosenkranz_first_order (const AbsorptionLines &abs_lines, const Matrix &W, const Vector &d0)
	Computes Y for Rosenkranz's line mixing coefficients. More...
SecondOrderLineMixingCoeffs	compute_2nd_order_lm_coeff (ConstVectorView y, ConstVectorView x, const Numeric exp, const Numeric x0)
	Fit to a second order line mixing formula the input. More...
ComplexVector	equivalent_linestrengths (const Vector &population, const Vector &dipole, const Eigen::ComplexEigenSolver< Eigen::MatrixXcd > &M)
	Equivalent line strengths. More...
Numeric	total_linestrengths (const Vector &population, const Vector &dipole)
	Sum of line strengths. More...
Matrix	CO2_ir_training (const ArrayOfRational &Ji, const ArrayOfRational &Jf, const ArrayOfRational &l2i, const ArrayOfRational &l2f, const Vector &F0, const Vector &d, const Vector &rho, const Vector &gamma, const Numeric &T)
	CO2 IR training algorithm for linearization. More...
void	relmatInAir (Matrix &relmat, const AbsorptionLines &abs_lines, const SpeciesAuxData &partition_functions, const Index &wigner_initialized, const Numeric &temperature)
	Compute the relaxation matrix in air mixture. More...

Variables
constexpr Numeric	Molecule::O2_66::g_S = 2.002084
constexpr Numeric	Molecule::O2_66::ge_l = 2.77e-3
constexpr Numeric	Molecule::O2_66::g_r = -1.16e-4
constexpr Numeric	Molecule::O2_66::B = 43100.44276e6
constexpr Numeric	Molecule::O2_66::D = 145.1271e3
constexpr Numeric	Molecule::O2_66::H = 49e-3
constexpr Numeric	Molecule::O2_66::lambda = 59501.3438e6
constexpr Numeric	Molecule::O2_66::lambda_D = 58.3680e3
constexpr Numeric	Molecule::O2_66::lambda_H = 290.8e-3
constexpr Numeric	Molecule::O2_66::gamma = -252.58634e6
constexpr Numeric	Molecule::O2_66::gamma_D = -243.42
constexpr Numeric	Molecule::O2_66::gamma_H = -1.46e-3
constexpr Numeric	Molecule::O2_66::mass = 31.989830
constexpr Numeric	Molecule::CO2_626::B = Conversion::kaycm2freq(0.39021)

Detailed Description

Line mixing calculation implementation.

Author

Richard Larsson

Date

2018-08-06

This file contains only experimental code to test the F90-routines. It might evolve to replace it at some point but that is beyond present ability

Definition in file linemixing.h.

Enumeration Type Documentation

RedPoleType

enum RedPoleType

strong

Type of reduced dipole.

Enumerator
ElectricRoVibDipole
MagneticQuadrapole

Definition at line 419 of file linemixing.h.

Function Documentation

CO2_ir_training()

Matrix CO2_ir_training	(	const ArrayOfRational &	Ji,
		const ArrayOfRational &	Jf,
		const ArrayOfRational &	l2i,
		const ArrayOfRational &	l2f,
		const Vector &	F0,
		const Vector &	d,
		const Vector &	rho,
		const Vector &	gamma,
		const Numeric &	T
	)

CO2 IR training algorithm for linearization.

Parameters

[in]	Ji	J init for all lines
[in]	Jf	J final for all lines
[in]	l2i	l2 init for all lines
[in]	l2f	l2 final for all lines
[in]	F0	Central frequency
[in]	d	Dipole for each line
[in]	rho	The population density for each line
[in]	gamma	Pressure broadening for each line
[in]	T	Temperature

Returns

Matrix Relaxation Matrix

Definition at line 665 of file linemixing.cc.

References i, joker, linearized_relaxation_matrix(), lsf(), M, n, Array< base >::nelem(), and params.

compute_2nd_order_lm_coeff()

SecondOrderLineMixingCoeffs compute_2nd_order_lm_coeff	(	ConstVectorView	y,
		ConstVectorView	x,
		const Numeric	exp,
		const Numeric	x0
	)

Fit to a second order line mixing formula the input.

Finds best fit [c0, c1] of y(x) = (c0 + c1 * (x0 / x - 1.)) * pow(x0 / x, exp)

Parameters

[in]	y	Y-axis
[in]	x	X-axis
[in]	exp	Exponent
[in]	x0	Zero-value of x0

Returns

SecondOrderLineMixingCoeffs

Definition at line 835 of file linemixing.cc.

References i, n, and ConstVectorView::nelem().

dipole_vector()

Vector dipole_vector	(	const AbsorptionLines &	abs_lines,
		const SpeciesAuxData &	partition_functions
	)

Dipole vector.

Parameters

[in]	abs_lines	One band of lines
[in]	partition_functions	Method to compute the partition function

Returns

Vector Dipole for each line

Definition at line 371 of file linemixing.cc.

References n, Absorption::Lines::NumLines(), population_density_vector(), and Absorption::Lines::T0().

Referenced by abs_lines_per_speciesSetLineMixingFromRelmat(), abs_xsec_per_speciesAddLineMixedLines(), abs_xsec_per_speciesAddLineMixedLinesInAir(), and hartmann_ecs_interface().

equivalent_linestrengths()

ComplexVector equivalent_linestrengths	(	const Vector &	population,
		const Vector &	dipole,
		const Eigen::ComplexEigenSolver< Eigen::MatrixXcd > &	M
	)

Equivalent line strengths.

Parameters

[in]	population	The population density for each line
[in]	dipole	Dipole for each line
[in]	M	Solver

Returns

ComplexVector Equivalent line strengths of each line

Definition at line 884 of file linemixing.cc.

References Molecule::O2_66::B, i, n, and ConstVectorView::nelem().

Referenced by abs_xsec_per_speciesAddLineMixedLines(), and abs_xsec_per_speciesAddLineMixedLinesInAir().

hartmann_ecs_interface()

Matrix hartmann_ecs_interface	(	const AbsorptionLines &	abs_lines,
		const ArrayOfSpeciesTag &	collider_species,
		const Vector &	collider_species_vmr,
		const SpeciesAuxData &	partition_functions,
		const Numeric &	T,
		const Index &	size
	)

Energy corrected sudden relaxation matrix using Hartmann's method.

Parameters

[in]	abs_lines	One band of lines
[in]	collider_species	Species tag of collider
[in]	collider_species_vmr	VMR of collider
[in]	partition_functions	Method to compute the partition function
[in]	T	Temperature
[in]	size	Number of elements

Returns

Relaxation Matrix

Definition at line 501 of file linemixing.cc.

References dipole_vector(), hartmann_relaxation_matrix(), and population_density_vector().

Referenced by relmatInAir().

population_density_vector()

Vector population_density_vector	(	const AbsorptionLines &	abs_lines,
		const SpeciesAuxData &	partition_functions,
		const Numeric &	T
	)

Compute the population density.

Parameters

[in]	abs_lines	One band of lines
[in]	partition_functions	Method to compute the partition function
[in]	T	Temperature

Returns

Vector The population density for each line

Definition at line 342 of file linemixing.cc.

References SpeciesAuxData::getParam(), SpeciesAuxData::getParamType(), n, Absorption::Lines::NumLines(), Absorption::Lines::QuantumIdentity(), and single_partition_function().

Referenced by abs_xsec_per_speciesAddLineMixedLines(), abs_xsec_per_speciesAddLineMixedLinesInAir(), dipole_vector(), and hartmann_ecs_interface().

reduced_dipole_vector()

Vector reduced_dipole_vector	(	const AbsorptionLines &	band,
		const RedPoleType	type
	)

Reduced dipole vector.

Parameters

[in]	abs_lines	One band of lines
[in]	type	Type of reduced dipole

Returns

Vector Reduced dipole for each line

Computes the dipole moment

Parameters

abs_lines

all absorption lines of the band

Returns

dipole moment of the absorption lines

Definition at line 401 of file linemixing.cc.

References ElectricRoVibDipole, i, J, l2, Absorption::Lines::LowerQuantumNumber(), MagneticQuadrapole, N, n, Absorption::Lines::NumLines(), Absorption::reduced_magnetic_quadrapole(), Absorption::reduced_rovibrational_dipole(), and Absorption::Lines::UpperQuantumNumber().

Referenced by normalize_relaxation_matrix().

relmatInAir()

void relmatInAir	(	Matrix &	relmat,
		const AbsorptionLines &	abs_lines,
		const SpeciesAuxData &	partition_functions,
		const Index &	wigner_initialized,
		const Numeric &	temperature
	)

Compute the relaxation matrix in air mixture.

Parameters

[out]	relmat	Relaxation matrix
[in]	abs_lines	Absorption band
[in]	partition_functions	Partition functions
[in]	wigner_initialized	Indication of the Wigner state
[in]	temperature	Atmospheric temperature

Definition at line 915 of file linemixing.cc.

References Absorption::Lines::BroadeningSpecies(), Absorption::ByRelmatHartmannLTE, hartmann_ecs_interface(), SpeciesTag::Isotopologue(), Absorption::Lines::Isotopologue(), Array< base >::nelem(), Absorption::Lines::Population(), SpeciesTag::Species(), and Absorption::Lines::Species().

Referenced by abs_xsec_per_speciesAddLineMixedLinesInAir().

rosenkranz_first_order()

Vector rosenkranz_first_order	(	const AbsorptionLines &	abs_lines,
		const Matrix &	W,
		const Vector &	d0
	)

Computes Y for Rosenkranz's line mixing coefficients.

Parameters

[in]	abs_lines	One band of lines
[in]	W	Relaxation Matrix
[in]	d0	Dipole vector

Returns

Vector Y for each line

Definition at line 431 of file linemixing.cc.

References Absorption::Lines::F0(), i, n, and Absorption::Lines::NumLines().

Referenced by abs_lines_per_speciesSetLineMixingFromRelmat().

rosenkranz_scaling_second_order()

Vector rosenkranz_scaling_second_order	(	const AbsorptionLines &	abs_lines,
		const Matrix &	W,
		const Vector &	d0
	)

Computes G for Rosenkranz's line mixing coefficients.

Parameters

[in]	abs_lines	One band of lines
[in]	W	Relaxation Matrix
[in]	d0	Dipole vector

Returns

Vector G for each line

Definition at line 466 of file linemixing.cc.

References Absorption::Lines::F0(), i, n, Absorption::Lines::NumLines(), Constant::pow2(), and r.

Referenced by abs_lines_per_speciesSetLineMixingFromRelmat().

rosenkranz_shifting_second_order()

Vector rosenkranz_shifting_second_order	(	const AbsorptionLines &	abs_lines,
		const Matrix &	W
	)

Computes DV for Rosenkranz's line mixing coefficients.

Parameters

[in]	abs_lines	One band of lines
[in]	W	Relaxation Matrix

Returns

Vector DV for each line

Definition at line 449 of file linemixing.cc.

References Absorption::Lines::F0(), i, n, and Absorption::Lines::NumLines().

Referenced by abs_lines_per_speciesSetLineMixingFromRelmat().

rotational_energy_hund_b_molecule()

template<class T >

Numeric rotational_energy_hund_b_molecule ( T  J, T  N, T  J2, Numeric  B, Numeric  D, Numeric  H, Numeric  gamma, Numeric  gamma_D, Numeric  gamma_H, Numeric  lambda, Numeric  lambda_D, Numeric  lambda_H  )

inline

Compute the rotational energy of a Hund b case molecule.

Parameters

[in]	J	Rotational angular momentum w/ spin
[in]	N	Rotational angular momentum w/0 spin
[in]	J2	Rotational angular momentum w/ spin for other level
[in]	B	Main rotation constant
[in]	D	Main rotation constant squared
[in]	H	Main rotation constant cubic
[in]	gamma	Second rotation constant offset
[in]	gamma_D	Second rotation constant
[in]	gamma_H	Second rotation constant squared
[in]	lambda	Third energy constant offset
[in]	lambda_D	Third energy constant
[in]	lambda_H	Third energy constant squared

Returns

Numeric Energy of level

Definition at line 54 of file linemixing.h.

References sqrt().

Referenced by Molecule::O2_66::hamiltonian_freq().

total_linestrengths()

Numeric total_linestrengths	(	const Vector &	population,
		const Vector &	dipole
	)

Sum of line strengths.

Parameters

[in]	population	The population density for each line
[in]	dipole	Dipole for each line

Returns

Numeric The sum

Definition at line 906 of file linemixing.cc.

References i, n, and ConstVectorView::nelem().