Kion Namespace Reference

Detailed Description

Functions for atomic ionisation form factors.

Enumerations
enum class	Coupling {   Vector , Scalar , AxialVector , PseudoScalar ,   Error }
	DM-electron couplings. More...
enum class	OutputFormat { matrix , xyz , Error }
	Format for output file. More...
enum class	Units { Atomic , Particle , Error }
	Units used in output file. More...

Functions
LinAlg::Matrix< double >	calculateK_nk (const HF::HartreeFock *vHF, const DiracSpinor &Fnk, int max_L, const Grid &Egrid, const DiracOperator::jL *jl, bool force_rescale, bool hole_particle, bool force_orthog, bool zeff_cont, bool zeff_bound, double ec_cut=1.0e99)
	Calculates ionisation factor K(E,q) for given core state, Fnk, using standard method. Stored as matrix. use_rpa0 is flag for including lowest-order RPA (i.e., with zero iterations)
std::array< LinAlg::Matrix< double >, 13 >	calculate_formFactors_nk (const HF::HartreeFock *vHF, const DiracSpinor &Fa, int lc_min, int lc_max, double ec_min, double ec_max, bool force_rescale, bool hole_particle, bool force_orthog, const std::vector< double > &Egrid, const std::vector< double > &qgrid, bool diagonal_Eq, bool low_q, const SphericalBessel::JL_table &jK_tab, int Kmin, int Kmax, bool vectorQ, bool axialQ, bool scalarQ, bool pseudoscalarQ, bool spatialQ)
	Calculates all 13 form factors (V,A,S,P) for a single core state Fa.
bool	check_radial_grid (double Emax, double qmax, const Grid &rgrid)
	Checks if radial grid is dense enough at large r for continuum state.
void	write_to_file_xyz (const std::string &filename, const std::vector< double > &E_grid, const std::vector< double > &q_grid, const std::vector< std::string > &titles, const std::vector< std::string > &descriptions, std::vector< LinAlg::Matrix_view< const double > > factors, Units units=Units::Particle, int num_digits=6, bool diagonal=false)
	Writes ouput file in 'xyz' form: for easy 2D interpolation.
void	write_to_file_xyz_13 (const std::string &filename, const std::vector< double > &E_grid, const std::vector< double > &q_grid, const std::vector< std::string > &titles, const std::vector< std::string > &descriptions, const std::array< LinAlg::Matrix< double >, 13 > K_factors, Units units, int num_digits, bool diagonal)
void	write_to_file_matrix (const LinAlg::Matrix< double > &K, const std::vector< double > &E_grid, const std::vector< double > &q_grid, const std::string &filename, int num_digits=5, Units units=Units::Particle)
	Writes ouput file in matrix form.

Enumeration Type Documentation

Coupling

enum class Kion::Coupling

strong

DM-electron couplings.

OutputFormat

enum class Kion::OutputFormat

strong

Format for output file.

xyz: For easy 2D interpolation. list formmated with each row 'E q K(E,q)' gnuplot: For easy plotting. Each column is new E. matrix: Outputs entire matrix in table form. E and q grids printed prior.

Units

enum class Kion::Units

strong

Units used in output file.

Atomic: [q] = [1/a_0], [E] = Hartree; Particle: [q] = eV, [E] = eV;

Function Documentation

calculateK_nk()

LinAlg::Matrix< double > Kion::calculateK_nk	(	const HF::HartreeFock *	vHF,
		const DiracSpinor &	Fnk,
		int	max_L,
		const Grid &	Egrid,
		const DiracOperator::jL *	jl,
		bool	force_rescale,
		bool	hole_particle,
		bool	force_orthog,
		bool	zeff_cont,
		bool	zeff_bound,
		double	ec_cut
	)

Calculates ionisation factor K(E,q) for given core state, Fnk, using standard method. Stored as matrix. use_rpa0 is flag for including lowest-order RPA (i.e., with zero iterations)

calculate_formFactors_nk()

std::array< LinAlg::Matrix< double >, 13 > Kion::calculate_formFactors_nk	(	const HF::HartreeFock *	vHF,
		const DiracSpinor &	Fa,
		int	lc_min,
		int	lc_max,
		double	ec_min,
		double	ec_max,
		bool	force_rescale,
		bool	hole_particle,
		bool	force_orthog,
		const std::vector< double > &	Egrid,
		const std::vector< double > &	qgrid,
		bool	diagonal_Eq,
		bool	low_q,
		const SphericalBessel::JL_table &	jK_tab,
		int	Kmin,
		int	Kmax,
		bool	vectorQ,
		bool	axialQ,
		bool	scalarQ,
		bool	pseudoscalarQ,
		bool	spatialQ
	)

Calculates all 13 form factors (V,A,S,P) for a single core state Fa.

Returns an array of 13 matrices: {K_VT, K_VE, K_VM, K_VL, K_T5, K_E5, K_M5, K_L5, K_X, K_X5, K_Z, K_S, K_S5}.

Note

: Matrix will be empty (0x0) if not calculated (set by bool).

: order is important

check_radial_grid()

bool Kion::check_radial_grid	(	double	Emax_au,
		double	qmax_au,
		const Grid &	rgrid
	)

Checks if radial grid is dense enough at large r for continuum state.

write_to_file_xyz()

void Kion::write_to_file_xyz	(	const std::string &	filename,
		const std::vector< double > &	E_grid,
		const std::vector< double > &	q_grid,
		const std::vector< std::string > &	titles,
		const std::vector< std::string > &	descriptions,
		std::vector< LinAlg::Matrix_view< const double > >	factors,
		Units	units = Units::Particle,
		int	num_digits = 6,
		bool	diagonal = false
	)

Writes ouput file in 'xyz' form: for easy 2D interpolation.

xyz: For easy 2D interpolation. list formmated with each row 'E q K(E,q)'

write_to_file_matrix()

void Kion::write_to_file_matrix	(	const LinAlg::Matrix< double > &	K,
		const std::vector< double > &	E_grid,
		const std::vector< double > &	q_grid,
		const std::string &	filename,
		int	num_digits = 5,
		Units	units = Units::Particle
	)

Writes ouput file in matrix form.

matrix : Outputs entire matrix in table form. E and q grids printed prior. In K[E,q] form: each column is different q