Functions and classes for Hartree-Fock. More...

Classes
class	Breit
	Breit (Hartree-Fock Breit) interaction potential. More...

struct	EpsIts
	Small struct to store: {eps, its, symbol}. eps=convergence; its=iterations; symbol=which state. May be sorted (by eps). More...

class	HartreeFock
	Solves relativistic Hartree-Fock equations for core and valence. Optionally includes Breit and QED effects. Can include Sigma (correlations) for valence states. Class stores nuc. and direct potentials, a set of yk integrals, and QED potential. Stores the core orbitals. More...

Enumerations
enum class	Method { HartreeFock , ApproxHF , Hartree , KohnSham , Local }
	Methods available for self-consistant field model. More...

Functions
Method	parseMethod (const std::string &in_method)
	Convers string (name) of method (HartreeFock, Hartree etc.) to enum.

std::string	parseMethod (const Method &in_method)

std::vector< double >	vex_approx (const DiracSpinor &Fa, const std::vector< DiracSpinor > &core, int k_cut=99, double lambda_cut=0.003)
	Forms approx (localised) exchange potential, from scratch. More...

DiracSpinor	vexFa (const DiracSpinor &Fa, const std::vector< DiracSpinor > &core, int k_cut=99)
	Calculates V_exch * Fa, for any orbital Fa (calculates Coulomb integral from scratch). More...

Detailed Description

Functions and classes for Hartree-Fock.

Enumeration Type Documentation

◆ Method

enum HF::Method

strong

Methods available for self-consistant field model.

HartreeFock: Self-consistent Hartree-Fock method
ApproxHF : Approximate (localised) Hartree-Fock method
Hartree : Core-Hartree method. No exchange, Vdir includes self-interaction
KohnSham : Kohn-Sham (Density functional), includes Latter correction
Local : Uses a local parameteric potential. [NOT self-consistant field]

Function Documentation

◆ vex_approx()

std::vector< double > HF::vex_approx	(	const DiracSpinor &	Fa,
		const std::vector< DiracSpinor > &	core,
		int	k_cut = `99`,
		double	lambda_cut = `0.003`
	)

Forms approx (localised) exchange potential, from scratch.

Needs existing orbital Fa, and the core orbitals. k_cut is max multipolarity to sum over for exchange term [can limit to ~1 (e.g.) for speed when high accuracy is not required]

◆ vexFa()

DiracSpinor HF::vexFa	(	const DiracSpinor &	Fa,
		const std::vector< DiracSpinor > &	core,
		int	k_cut = `99`
	)

Calculates V_exch * Fa, for any orbital Fa (calculates Coulomb integral from scratch).

k_cut is max multipolarity to sum over for exchange term [can limit to ~1 (e.g.) for speed when high accuracy is not required]

Classes