HF::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...

#include <HartreeFock.hpp>

Public Member Functions
	HartreeFock (std::shared_ptr< const Grid > rgrid, std::vector< double > vnuc, std::vector< DiracSpinor > core, std::optional< QED::RadPot > vrad=std::nullopt, double m_alpha=PhysConst::alpha, Method method=Method::HartreeFock, double x_Breit=0.0, double eps_HF=0.0, Parametric::Type potential=Parametric::Type::Green, double H_g=0.0, double d_t=0.0)
	Method is enum class, eps_HF is convergence goal. More...
EpsIts	solve_core (bool print=true)
	Solves HF equations self-consitantly for core orbs. Returns epsilon.
void	solve_valence (std::vector< DiracSpinor > *valence, bool print=true, const MBPT::CorrelationPotential *const Sigma=nullptr) const
	Solves HF for given valence list. They need not already be solutions. More...
EpsIts	hf_valence (DiracSpinor &Fv, const MBPT::CorrelationPotential *const Sigma=nullptr, std::optional< double > eta=std::nullopt, std::optional< int > prev_its=std::nullopt) const
	Solves HF equation (+ Sigma) for single valence state.
double	calculateCoreEnergy () const
	Calculates the HF core energy (not including Breit?)
DiracSpinor	vexFa (const DiracSpinor &Fa) const
	Calculates exchange term Vex*Fa.
DiracSpinor	VBr (const DiracSpinor &Fv) const
	Breit interaction V_Br*Fa.
const Grid &	grid () const
	Resturns a const reference to the radial grid.
std::shared_ptr< const Grid >	grid_sptr () const
	Resturns copy of shared_ptr to grid [shared resource] - used when we want to construct a new object that shares this grid.
const std::vector< double > &	vdir () const
	Returns reference to Vdir (direct HF potential)
std::vector< double > &	vdir ()
const std::vector< double > &	vnuc () const
	Returns reference to Vnuc (nuclear potential)
std::vector< double > &	vnuc ()
std::vector< double >	Hrad_el (int l=0) const
	Electric part of radiative potential.
std::vector< double >	Hmag (int l=0) const
	Magnetic (off-diagonal) part of radiative potential. Doesn't currently depend on l.
std::vector< double >	vlocal (int l=0) const
	vlocal = vnuc + vrad_el + vdir
Method	method () const
	Which method used to solve HF.
double	zion () const
	Effective charge at large Z : zion = Z - num_core_electrons.
bool	excludeExchangeQ () const
	Returns true if exchange not included.
const std::vector< DiracSpinor > &	core () const
	vector of core orbitals
double	alpha () const
	Value of fine-structure constant used.
void	set_Vrad (QED::RadPot in_vrad)
	Update the Vrad used inside HF (only used if we want QED into valence but.
const QED::RadPot *	Vrad () const
	Get (const) ptr to Vrad - may be null.
QED::RadPot *	Vrad ()
const HF::Breit *	vBreit () const
	pointer to Breit - may be nullptr if no breit
double	x_Breit () const
	Breit scale factor (usualy 0 or 1)
int	num_core_electrons () const
	Number of electrons in the core.

Detailed Description

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.

Constructor & Destructor Documentation

HartreeFock()

HF::HartreeFock::HartreeFock	(	std::shared_ptr< const Grid >	rgrid,
		std::vector< double >	vnuc,
		std::vector< DiracSpinor >	core,
		std::optional< QED::RadPot >	vrad = std::nullopt,
		double	m_alpha = PhysConst::alpha,
		Method	method = Method::HartreeFock,
		double	x_Breit = 0.0,
		double	eps_HF = 0.0,
		Parametric::Type	potential = Parametric::Type::Green,
		double	H_g = 0.0,
		double	d_t = 0.0
	)

Method is enum class, eps_HF is convergence goal.

Required:

• rgrid: Radial grid (shared pointer)
  • (This is required to allow no core orbitals)
  • Assumed to be same grid as for core orbitals
• vnuc - nuclear potential
  • Assumed to be same length as radial grid
  • A copy is stored. May be updated Optional:
• alpha (fine structure constant). default = true value
• method default = HartreeFock
• x_Breit - Breit scaling factor. 0=no Breit (default), 1=Breit. may set small number to check for non-linear contributions
• eps_HF: convergence goal
• potential: which parametric potential used for initial Potential
• h and d (or g and t) are parameters for above (if left zero, default will be chosen)
• Note: Parametric::Type potential (and parameters H,d) are for initial approx. Usually doesn't matter at all, and defaults should be used. If using local potential [method=Local], these are the final parameters. If any are set to zero - will be looked up.

Member Function Documentation

solve_valence()

void HF::HartreeFock::solve_valence	(	std::vector< DiracSpinor > *	valence,
		bool	print = true,
		const MBPT::CorrelationPotential *const	Sigma = nullptr
	)		const

Solves HF for given valence list. They need not already be solutions.

Note: If given energy is set to zero, states assumed to not be existing solutions; initial energy is guessed and solved from scratch. If initial energy is non-zero, that energy is used and states are assumed to already be (approximate) solutions.

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The documentation for this class was generated from the following files:

• HF/HartreeFock.hpp
• HF/HartreeFock.cpp