Stores Wavefunction (set of valence orbitals, grid, HF etc.) More...

#include <Wavefunction.hpp>

Public Member Functions
	Wavefunction (std::shared_ptr< const Grid > grid, const Nuclear::Nucleus &nucleus, double var_alpha=1.0, const std::string &run_label="")
	Construct with a Grid [shared resource], a nucleus (isotope data etc.), and (optional) fractional variation in alpha [alpha = var_alpha * alpha_0, alpha_0=~1/137].

	Wavefunction (const GridParameters &gridparams, const Nuclear::Nucleus &nucleus, double var_alpha=1.0, const std::string &run_label="")
	As above, but Grid is constructed here using given parameters.

const Grid &	grid () const
	Returns a const reference to the radial grid.

std::shared_ptr< const Grid >	grid_sptr () const
	Copy of shared_ptr to grid [shared resource] - used when we want to construct a new object that shares this grid.

double	alpha () const
	Local value of fine-structure constant.

double	dalpha2 () const
	Variation in alpha^2 : x = (alpha/alpha_0)^2 - 1.

const Nuclear::Nucleus &	nucleus () const
	Returns Nuclear::nucleus object (contains nuc. parameters)

int	Znuc () const
	Nuclear charge, Z.

int	Anuc () const
	Nuclear mass number, A.

double	get_rrms () const
	Nuclear rms charge radii, in fm (femptometres)

const std::vector< DiracSpinor > &	core () const
	Core orbitals (frozen HF core)

const std::vector< DiracSpinor > &	valence () const
	Valence orbitals (HF or Brueckner orbitals)

std::vector< DiracSpinor > &	valence ()

const std::vector< DiracSpinor > &	hf_valence () const

const std::vector< DiracSpinor > &	basis () const
	Basis, eigenstates of HF potential. Used for MBPT. Includes Breit and QED (if they are included), but not correlations.

std::vector< DiracSpinor > &	basis ()

const std::vector< DiracSpinor > &	spectrum () const
	Sprectrum: like basis, but includes correlations.

std::vector< DiracSpinor > &	spectrum ()

const std::vector< CI::PsiJPi > &	CIwfs () const

const CI::PsiJPi *	CIwf (int J, int parity) const

const std::vector< double > &	vnuc () const
	Nuclear potential. Only provide const version, since HF and WF version of vnuc must be kept in sync.

const HF::HartreeFock *	vHF () const
	Returns ptr to Hartree Fock (class)

HF::HartreeFock *	vHF ()

std::vector< double >	vlocal (int l=0) const
	Local part of potential, e.g., Vl = Vnuc + Vdir + Vrad_el(l) - can be l-dependent. Returns a copy.

std::vector< double >	Hmag (int l=0) const
	QED Magnetic form factor. May return empty vector. Not typically l-dependent, but may be in future. Returns a copy.

const QED::RadPot *	vrad () const
	Pointer to QED radiative potnential. May be nullptr.

QED::RadPot *	vrad ()

const MBPT::CorrelationPotential *	Sigma () const
	Returns ptr to (const) Correlation Potential, Sigma.

MBPT::CorrelationPotential *	Sigma ()

int	Ncore () const
	Number of electrons in the core.

const DiracSpinor *	getState (int n, int k) const
	Finds requested state; returns nullptr if not found.

const DiracSpinor *	getState (std::string_view state) const
	As above, but takes 'short symbol' (e.g., 6s+, 6p-)

double	FermiLevel () const
	Returns energy location of the "Fermi Level", - energy half way between core/valence. Defined: 0.5*( max(e_core) + min(e_valence)). Should be -ve.

double	energy_gap () const
	Energy gap between lowest valence + highest core state: e(v) - e(c) [should be positive].

std::string	coreConfiguration () const
	Returns full core configuration.

std::string	coreConfiguration_nice () const
	Returns core configuration, in nice output notation.

std::string	atom () const
	String of atom info (e.g., "Cs, Z=55, A=133")

std::string	atomicSymbol () const
	e.g., "Cs"

std::string	identity () const
	Atomic symbol, including core ionisation degree and run_label.

const std::string &	run_label () const
	Atomic symbol, including core ionisation degree and run_label.

int	ion_degree (int num_val) const
	0 for neutral, 1 for singly-ionised etc.

std::string	ion_symbol (int num_val) const
	I for neutral, II for singly-ionised etc.

int	Zion () const
	Effective charge (for core) = Z-N_core.

void	printCore () const
	Prints table of core orbitals + energies etc.

void	printValence (const std::vector< DiracSpinor > &tmp_orbitals={}) const
	Prints table of valence orbitals + energies etc.

void	printBasis (const std::vector< DiracSpinor > &the_basis) const
	Prints table of Basis/Spectrum orbitals, compares to HF orbitals.

bool	isInCore (int n, int k) const
	Check if a state is in the core (or valence) list.

bool	isInValence (int n, int k) const

std::vector< double >	coreDensity () const
	Calculates rho(r) = sum_c psi^2(r) for core states, c={n,k,m}.

double	coreEnergyHF () const
	Calculates HF core energy (doesn't include magnetic QED?)

void	set_HF (const std::string &method="HartreeFock", const double x_Breit=0.0, const std::string &in_core="", double eps_HF=1.0e-13, bool print=true)
	Initialises HF object and populates core orbitals (does not solve HF equations)

void	solve_core (bool print=true)
	Performs hartree-Fock procedure for core.

void	solve_core (const std::string &method, const double x_Breit=0.0, const std::string &in_core="", double eps_HF=1.0e-13, bool print=true)
	This version will first set_HF(), then solve_core()

void	solve_valence (const std::string &in_valence_str="", const bool print=true)
	Performs hartree-Fock procedure for valence: note: poplulates valnece.

void	solve_exotic (const std::string &in_exotic_str, double mass=PhysConst::m_muon, bool print=true)
	Solves for exotic atoms (e.g., muonic), including screening. Resulting states are included in valence; the screening also updates core.

void	hartreeFockBrueckner (const bool print=true)
	Forms Bruckner valence orbitals: (H_hf + Sigma)\|nk> = e\|nk>. Replaces existing valence states.

void	fitSigma_hfBrueckner (const std::string &valence_list, const std::vector< double > &fit_energies)
	First, fits Sigma to energies, then forms fitted Brueckner orbitals.

void	radiativePotential (QED::RadPot::Scale s, double rcut, double scale_rN, const std::vector< double > &x_spd, bool do_readwrite=true, bool print=true)
	OLD: deprecated.

void	radiativePotential (const IO::InputBlock &qed_input, bool do_readwrite, bool print)
	Calculates radiative potential, adds to HF potential.

void	formBasis (const SplineBasis::Parameters &params)
	Calculates + populates basis [see BSplineBasis].

void	formSpectrum (const SplineBasis::Parameters &params)
	Calculates + populates Spectrum [see BSplineBasis].

void	formSigma (int nmin_core=1, double r0=1.0e-4, double rmax=30.0, int stride=4, bool each_valence=false, bool include_G=false, bool include_Breit=false, int n_max_breit=0, const std::vector< double > &lambdas={}, const std::vector< double > &fk={}, const std::vector< double > &etak={}, bool read_write=true, const std::string &fname="", bool FeynmanQ=false, bool ScreeningQ=false, bool hole_particleQ=false, int lmax=6, double omre=-0.2, double w0=0.01, double wratio=1.5, const std::optional< IO::InputBlock > &ek=std::nullopt)
	Forms + stores correlation potential Sigma.

void	copySigma (const MBPT::CorrelationPotential *const Sigma)

void	update_Vnuc (const std::vector< double > &v_new)
	Allows extra potential to be added to Vnuc (updates both in Wavefunction.

std::tuple< double, double >	lminmax_core_range (int l, double eps=0.0) const
	Returns [min,max] r values for which the core density (given l) is larger than cutoff (= eps*max_value)

double	H0ab (const DiracSpinor &Fa, const DiracSpinor &Fb) const
	Returns <a\|H\|b> for Hamiltonian H (inludes Rad.pot, NOT sigma, Breit, or exchange!)

double	H0ab (const DiracSpinor &Fa, const DiracSpinor &dFa, const DiracSpinor &Fb, const DiracSpinor &dFb) const
	Returns <a\|H\|b> for Hamiltonian H (inludes Rad.pot, NOT sigma, Breit, or exchange!)

double	Hab (const DiracSpinor &Fa, const DiracSpinor &Fb) const

void	ConfigurationInteraction (const IO::InputBlock &input)
	Runs the CI+MBPT routines; stores wavefunctions.

nlohmann::json	output_to_json (const std::string &out_name="ampsci_output.json")
	Writes wavefunction information to json file; if out_name given, will print to that file.

Detailed Description

Stores Wavefunction (set of valence orbitals, grid, HF etc.)

Construction:

Set of GridParameters [see Maths/Grid]
Set of Nuclear::Nucleus [see Physics/NuclearPotentials]
var_alpha = \(\lambda\), \(\alpha = \lambda\alpha_0\)
run_label: Optional label for output identity - for distinguishing outputs with different parameters

Constructor & Destructor Documentation

◆ Wavefunction() [1/2]

Wavefunction::Wavefunction	(	std::shared_ptr< const Grid >	grid,
		const Nuclear::Nucleus &	nucleus,
		double	var_alpha = `1.0`,
		const std::string &	run_label = `""`
	)

Construct with a Grid [shared resource], a nucleus (isotope data etc.), and (optional) fractional variation in alpha [alpha = var_alpha * alpha_0, alpha_0=~1/137].

◆ Wavefunction() [2/2]

Wavefunction::Wavefunction	(	const GridParameters &	gridparams,
		const Nuclear::Nucleus &	nucleus,
		double	var_alpha = `1.0`,
		const std::string &	run_label = `""`
	)

As above, but Grid is constructed here using given parameters.

Member Function Documentation

◆ grid()

const Grid & Wavefunction::grid ( ) const

inline

Returns a const reference to the radial grid.

◆ grid_sptr()

std::shared_ptr< const Grid > Wavefunction::grid_sptr ( ) const

inline

Copy of shared_ptr to grid [shared resource] - used when we want to construct a new object that shares this grid.

◆ alpha()

double Wavefunction::alpha ( ) const

inline

Local value of fine-structure constant.

◆ dalpha2()

double Wavefunction::dalpha2 ( ) const

inline

Variation in alpha^2 : x = (alpha/alpha_0)^2 - 1.

◆ nucleus()

const Nuclear::Nucleus & Wavefunction::nucleus ( ) const

inline

Returns Nuclear::nucleus object (contains nuc. parameters)

◆ Znuc()

int Wavefunction::Znuc ( ) const

inline

Nuclear charge, Z.

◆ Anuc()

int Wavefunction::Anuc ( ) const

inline

Nuclear mass number, A.

◆ get_rrms()

double Wavefunction::get_rrms ( ) const

inline

Nuclear rms charge radii, in fm (femptometres)

◆ core()

const std::vector< DiracSpinor > & Wavefunction::core ( ) const

inline

Core orbitals (frozen HF core)

◆ valence()

const std::vector< DiracSpinor > & Wavefunction::valence ( ) const

inline

Valence orbitals (HF or Brueckner orbitals)

◆ basis()

const std::vector< DiracSpinor > & Wavefunction::basis ( ) const

inline

Basis, eigenstates of HF potential. Used for MBPT. Includes Breit and QED (if they are included), but not correlations.

◆ spectrum()

const std::vector< DiracSpinor > & Wavefunction::spectrum ( ) const

inline

Sprectrum: like basis, but includes correlations.

◆ vnuc()

const std::vector< double > & Wavefunction::vnuc ( ) const

inline

Nuclear potential. Only provide const version, since HF and WF version of vnuc must be kept in sync.

◆ vHF()

const HF::HartreeFock * Wavefunction::vHF ( ) const

inline

Returns ptr to Hartree Fock (class)

◆ vlocal()

std::vector< double > Wavefunction::vlocal ( int l = 0 ) const

Local part of potential, e.g., Vl = Vnuc + Vdir + Vrad_el(l) - can be l-dependent. Returns a copy.

◆ Hmag()

std::vector< double > Wavefunction::Hmag ( int l = 0 ) const

QED Magnetic form factor. May return empty vector. Not typically l-dependent, but may be in future. Returns a copy.

◆ vrad()

const QED::RadPot * Wavefunction::vrad ( ) const

inline

Pointer to QED radiative potnential. May be nullptr.

◆ Sigma()

const MBPT::CorrelationPotential * Wavefunction::Sigma ( ) const

inline

Returns ptr to (const) Correlation Potential, Sigma.

◆ Ncore()

int Wavefunction::Ncore ( ) const

Number of electrons in the core.

◆ getState() [1/2]

const DiracSpinor * Wavefunction::getState	(	int	n,
		int	k
	)		const

Finds requested state; returns nullptr if not found.

is_valence is optional out-parameter; tells you where orb was found

◆ getState() [2/2]

const DiracSpinor * Wavefunction::getState ( std::string_view state ) const

As above, but takes 'short symbol' (e.g., 6s+, 6p-)

◆ FermiLevel()

double Wavefunction::FermiLevel ( ) const

Returns energy location of the "Fermi Level", - energy half way between core/valence. Defined: 0.5*( max(e_core) + min(e_valence)). Should be -ve.

◆ energy_gap()

double Wavefunction::energy_gap ( ) const

Energy gap between lowest valence + highest core state: e(v) - e(c) [should be positive].

◆ coreConfiguration()

std::string Wavefunction::coreConfiguration ( ) const

inline

Returns full core configuration.

◆ coreConfiguration_nice()

std::string Wavefunction::coreConfiguration_nice ( ) const

inline

Returns core configuration, in nice output notation.

◆ atom()

std::string Wavefunction::atom ( ) const

inline

String of atom info (e.g., "Cs, Z=55, A=133")

◆ atomicSymbol()

std::string Wavefunction::atomicSymbol ( ) const

inline

e.g., "Cs"

◆ identity()

std::string Wavefunction::identity ( ) const

Atomic symbol, including core ionisation degree and run_label.

◆ run_label()

const std::string & Wavefunction::run_label ( ) const

inline

Atomic symbol, including core ionisation degree and run_label.

◆ ion_degree()

int Wavefunction::ion_degree ( int num_val ) const

inline

0 for neutral, 1 for singly-ionised etc.

◆ ion_symbol()

std::string Wavefunction::ion_symbol ( int num_val ) const

inline

I for neutral, II for singly-ionised etc.

◆ Zion()

int Wavefunction::Zion ( ) const

inline

Effective charge (for core) = Z-N_core.

◆ printCore()

void Wavefunction::printCore ( ) const

Prints table of core orbitals + energies etc.

◆ printValence()

void Wavefunction::printValence ( const std::vector< DiracSpinor > & tmp_orbitals = {} ) const

Prints table of valence orbitals + energies etc.

Can optionally give it any list of orbitals to print

◆ printBasis()

void Wavefunction::printBasis ( const std::vector< DiracSpinor > & the_basis ) const

Prints table of Basis/Spectrum orbitals, compares to HF orbitals.

◆ isInCore()

bool Wavefunction::isInCore	(	int	n,
		int	k
	)		const

Check if a state is in the core (or valence) list.

◆ coreDensity()

std::vector< double > Wavefunction::coreDensity ( ) const

Calculates rho(r) = sum_c psi^2(r) for core states, c={n,k,m}.

◆ coreEnergyHF()

double Wavefunction::coreEnergyHF ( ) const

Calculates HF core energy (doesn't include magnetic QED?)

◆ set_HF()

void Wavefunction::set_HF	(	const std::string &	method = `"HartreeFock"`,
		const double	x_Breit = `0.0`,
		const std::string &	in_core = `""`,
		double	eps_HF = `1.0e-13`,
		bool	print = `true`
	)

Initialises HF object and populates core orbitals (does not solve HF equations)

◆ solve_core() [1/2]

void Wavefunction::solve_core ( bool print = true )

Performs hartree-Fock procedure for core.

◆ solve_core() [2/2]

void Wavefunction::solve_core	(	const std::string &	method,
		const double	x_Breit = `0.0`,
		const std::string &	in_core = `""`,
		double	eps_HF = `1.0e-13`,
		bool	print = `true`
	)

This version will first set_HF(), then solve_core()

◆ solve_valence()

void Wavefunction::solve_valence	(	const std::string &	in_valence_str = `""`,
		const bool	print = `true`
	)

Performs hartree-Fock procedure for valence: note: poplulates valnece.

◆ solve_exotic()

void Wavefunction::solve_exotic	(	const std::string &	in_exotic_str,
		double	mass = `PhysConst::m_muon`,
		bool	print = `true`
	)

Solves for exotic atoms (e.g., muonic), including screening. Resulting states are included in valence; the screening also updates core.

Note: The exotic states are just added to the valence list, so they can be used more simply with all the modules. However, be careful; for example, RPA will now be meaningless!

◆ hartreeFockBrueckner()

void Wavefunction::hartreeFockBrueckner ( const bool print = true )

Forms Bruckner valence orbitals: (H_hf + Sigma)|nk> = e|nk>. Replaces existing valence states.

◆ fitSigma_hfBrueckner()

void Wavefunction::fitSigma_hfBrueckner	(	const std::string &	valence_list,
		const std::vector< double > &	fit_energies
	)

First, fits Sigma to energies, then forms fitted Brueckner orbitals.

◆ radiativePotential() [1/2]

void Wavefunction::radiativePotential	(	QED::RadPot::Scale	s,
		double	rcut,
		double	scale_rN,
		const std::vector< double > &	x_spd,
		bool	do_readwrite = `true`,
		bool	print = `true`
	)

OLD: deprecated.

◆ radiativePotential() [2/2]

void Wavefunction::radiativePotential	(	const IO::InputBlock &	qed_input,
		bool	do_readwrite,
		bool	print
	)

Calculates radiative potential, adds to HF potential.

◆ formBasis()

void Wavefunction::formBasis ( const SplineBasis::Parameters & params )

Calculates + populates basis [see BSplineBasis].

◆ formSpectrum()

void Wavefunction::formSpectrum ( const SplineBasis::Parameters & params )

Calculates + populates Spectrum [see BSplineBasis].

◆ formSigma()

void Wavefunction::formSigma	(	int	nmin_core = `1`,
		double	r0 = `1.0e-4`,
		double	rmax = `30.0`,
		int	stride = `4`,
		bool	each_valence = `false`,
		bool	include_G = `false`,
		bool	include_Breit = `false`,
		int	n_max_breit = `0`,
		const std::vector< double > &	lambdas = `{}`,
		const std::vector< double > &	fk = `{}`,
		const std::vector< double > &	etak = `{}`,
		bool	read_write = `true`,
		const std::string &	fname = `""`,
		bool	FeynmanQ = `false`,
		bool	ScreeningQ = `false`,
		bool	hole_particleQ = `false`,
		int	lmax = `6`,
		double	omre = `-0.2`,
		double	w0 = `0.01`,
		double	wratio = `1.5`,
		const std::optional< IO::InputBlock > &	ek = `std::nullopt`
	)

Forms + stores correlation potential Sigma.

◆ update_Vnuc()

void Wavefunction::update_Vnuc ( const std::vector< double > & v_new )

inline

Allows extra potential to be added to Vnuc (updates both in Wavefunction.

nb: two versions of Vnuc...

◆ lminmax_core_range()

std::tuple< double, double > Wavefunction::lminmax_core_range	(	int	l,
		double	eps = `0.0`
	)		const

Returns [min,max] r values for which the core density (given l) is larger than cutoff (= eps*max_value)

Returns the r values (au) for which the value of rho = \sum|psi^2|(r) drops below cutoff. Sum goes over all m for given l. Cut-off defined as eps*max, where max is maximum value for rho(r). Set l<0 to get for all l (entire core)

◆ H0ab() [1/2]

double Wavefunction::H0ab	(	const DiracSpinor &	Fa,
		const DiracSpinor &	Fb
	)		const

Returns <a|H|b> for Hamiltonian H (inludes Rad.pot, NOT sigma, Breit, or exchange!)

◆ H0ab() [2/2]

double Wavefunction::H0ab	(	const DiracSpinor &	Fa,
		const DiracSpinor &	dFa,
		const DiracSpinor &	Fb,
		const DiracSpinor &	dFb
	)		const

Returns <a|H|b> for Hamiltonian H (inludes Rad.pot, NOT sigma, Breit, or exchange!)

◆ ConfigurationInteraction()

void Wavefunction::ConfigurationInteraction ( const IO::InputBlock & input )

Runs the CI+MBPT routines; stores wavefunctions.

◆ output_to_json()

nlohmann::json Wavefunction::output_to_json ( const std::string & out_name = "ampsci_output.json" )

Writes wavefunction information to json file; if out_name given, will print to that file.

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

Wavefunction/Wavefunction.hpp
Wavefunction/Wavefunction.cpp

Public Member Functions

Detailed Description

Constructor & Destructor Documentation

◆ Wavefunction() [1/2]

◆ Wavefunction() [2/2]

Member Function Documentation

◆ grid()

◆ grid_sptr()

◆ alpha()

◆ dalpha2()

◆ nucleus()

◆ Znuc()

◆ Anuc()

◆ get_rrms()

◆ core()

◆ valence()

◆ basis()

◆ spectrum()

◆ vnuc()

◆ vHF()

◆ vlocal()

◆ Hmag()

◆ vrad()

◆ Sigma()

◆ Ncore()

◆ getState() [1/2]

◆ getState() [2/2]

◆ FermiLevel()

◆ energy_gap()

◆ coreConfiguration()

◆ coreConfiguration_nice()

◆ atom()

◆ atomicSymbol()

◆ identity()

◆ run_label()

◆ ion_degree()

◆ ion_symbol()

◆ Zion()

◆ printCore()

◆ printValence()

◆ printBasis()

◆ isInCore()

◆ coreDensity()

◆ coreEnergyHF()

◆ set_HF()

◆ solve_core() [1/2]

◆ solve_core() [2/2]

◆ solve_valence()

◆ solve_exotic()

◆ hartreeFockBrueckner()

◆ fitSigma_hfBrueckner()

◆ radiativePotential() [1/2]

◆ radiativePotential() [2/2]

◆ formBasis()

◆ formSpectrum()

◆ formSigma()

◆ update_Vnuc()

◆ lminmax_core_range()

◆ H0ab() [1/2]

◆ H0ab() [2/2]

◆ ConfigurationInteraction()

◆ output_to_json()