HF Namespace Reference

Detailed Description

Functions and classes for Hartree-Fock.

Classes
class	Breit
	Breit potentials for one- (Hartree-Fock Breit) and two-body Breit integrals. More...
struct	EpsIts
	Convergence results of for each self-consistent-field solve. 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 (e.g., HartreeFock) to HF::Method enum.
std::string	parseMethod (const Method &in_method)
	Convers HF::Method enum to string (name) of method (e.g., HartreeFock)
std::string	parseMethod_short (const Method &in_method)
	Convers HF::Method enum to short string (name) of method (e.g., HF)
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.
std::vector< double >	vex_KS (const std::vector< DiracSpinor > &core)
	Density-based (Kohn-Sham/Slater) local exchange potential, ~rho^1/3.
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).

Enumeration Type Documentation

Method

enum class 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

parseMethod() [1/2]

Method HF::parseMethod

(

const std::string &

in_method

)

Convers string (name) of method (e.g., HartreeFock) to HF::Method enum.

parseMethod() [2/2]

std::string HF::parseMethod

(

const Method &

in_method

)

Convers HF::Method enum to string (name) of method (e.g., HartreeFock)

parseMethod_short()

std::string HF::parseMethod_short

(

const Method &

in_method

)

Convers HF::Method enum to short string (name) of method (e.g., HF)

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]

vex_KS()

std::vector< double > HF::vex_KS

(

const std::vector< DiracSpinor > &

core

)

Density-based (Kohn-Sham/Slater) local exchange potential, ~rho^1/3.

Does not depend on the orbital, so it conditions all symmetries uniformly – useful as the local-exchange term on the LHS of the mixed-states iteration (where vex_approx, which divides by the perturbation, is poorly conditioned). Grid is taken from core.

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]