Struture to hold information about magnetic form factor for 3d, 4d, rare earth, and actinide atoms and ions. More...

#include <MagneticIon.h>

Public Member Functions
double	analyticalFormFactor (const double qsqr) const
	Returns the value of the form factor in the dipole approximation. More...

double	getJLofQsqr (const double qsqr, const uint16_t l) const
	Returns the value of <jl(Q)> for a given Q^2. More...

	MagneticIon ()
	Default constructor. More...

	MagneticIon (const char *symbol, const uint16_t charge, const double j0i[8], const double j2i[8], const double j4i[8], const double j6i[8], const double gi)
	Construct the Ion with data. More...

	MagneticIon (const char *symbol, const uint16_t charge, const double j0i[9], const double j2i[9], const double j4i[9], const double gi)
	Constructor from symbol, charge, 3 vectors of 10 doubles each, and a double. More...

Static Public Member Functions
static double	formFactorCutOff ()
	Returns the cutoff value for the given form factor approximation. More...

Public Attributes
uint16_t	charge
	The charge of the ion, or 0 for neutral atom. More...

double	g

std::vector< double >	j0
	A vector containing A, a, B, b, C, c D, e for each <j0> More...

std::vector< double >	j2
	A vector containing A, a, B, b, C, c D, e for each <j2> More...

std::vector< double >	j4
	A vector containing A, a, B, b, C, c D, e for each <j4> More...

std::vector< double >	j6
	A vector containing A, a, B, b, C, c D, e for each <j6> More...

std::string	symbol
	The atomic symbol. In other words the one or two character abbreviation. More...

Detailed Description

Struture to hold information about magnetic form factor for 3d, 4d, rare earth, and actinide atoms and ions.

Data is taken from International Tables for Crystalography, volume C, section 4.4.5 http://it.iucr.org/Cb/ch4o4v0001/sec4o4o5/ and from Kobayashi, Nagao and Ito, Acta. Cryst. A67 473 (2011) http://dx.doi.org/10.1107/S010876731102633X The theory is outlined in the ITC vol C, section 6.1.2 http://it.iucr.org/Cb/ch6o1v0001/sec6o1o2/

Definition at line 25 of file MagneticIon.h.

Constructor & Destructor Documentation

◆ MagneticIon() [1/3]

Mantid::PhysicalConstants::MagneticIon::MagneticIon ( )

Default constructor.

Default Constructor.

Definition at line 19 of file MagneticIon.cpp.

◆ MagneticIon() [2/3]

Mantid::PhysicalConstants::MagneticIon::MagneticIon	(	const char *	symbol,
		const uint16_t	charge,
		const double	j0i[8],
		const double	j2i[8],
		const double	j4i[8],
		const double	j6i[8],
		const double	gi
	)

Construct the Ion with data.

Constructor from symbol, charge, 4 vectors of 8 doubles each, and a double.

Parameters

symbol	:: A string symbol defining the element
charge	:: The value of the charge
j0i	:: Form factor coefficients for l = 0
j2i	:: Form factor coefficients for l = 2
j4i	:: Form factor coefficients for l = 4
j6i	:: Form factor coefficients for l = 6
gi	:: The Lande g-factor of this ion

Definition at line 31 of file MagneticIon.cpp.

◆ MagneticIon() [3/3]

Mantid::PhysicalConstants::MagneticIon::MagneticIon	(	const char *	symbol,
		const uint16_t	charge,
		const double	j0i[9],
		const double	j2i[9],
		const double	j4i[9],
		const double	gi
	)

Constructor from symbol, charge, 3 vectors of 10 doubles each, and a double.

Parameters

symbol	:: A string symbol defining the element
charge	:: The value of the charge
j0i	:: Form factor coefficients for l = 0
j2i	:: Form factor coefficients for l = 2
j4i	:: Form factor coefficients for l = 4
gi	:: The Lande g-factor of this ion

Definition at line 44 of file MagneticIon.cpp.

Member Function Documentation

◆ analyticalFormFactor()

double Mantid::PhysicalConstants::MagneticIon::analyticalFormFactor ( const double qsqr ) const

Returns the value of the form factor in the dipole approximation.

Returns the value of the form factor for the given \(Q^2\) in \(\mbox{\AA}^-2\) in the dipole approximation.

Parameters

qsqr	:: The square of the momentum transfer in \(\mbox{\AA}^-2\)

Returns

Definition at line 90 of file MagneticIon.cpp.

References fabs, formFactorCutOff(), g, j0, and j2.

◆ formFactorCutOff()

double Mantid::PhysicalConstants::MagneticIon::formFactorCutOff ( )

static

Returns the cutoff value for the given form factor approximation.

Returns

Definition at line 128 of file MagneticIon.cpp.

Referenced by analyticalFormFactor(), and getJLofQsqr().

◆ getJLofQsqr()

double Mantid::PhysicalConstants::MagneticIon::getJLofQsqr	(	const double	qsqr,
		const uint16_t	l
	)		const

Returns the value of <jl(Q)> for a given Q^2.

Returns the value of the integral of the product of the single-electron radial wavefunction and the bessel function \(<j_l(Q^2)>\) for this ion at a given \(Q^2\).

Parameters