ampsci
c++ program for high-precision atomic structure calculations of single-valence systems
Public Member Functions | List of all members
Wavefunction

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 Gridgrid () const
 Returns a const reference to the radial grid.
 
std::shared_ptr< const Gridgrid_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::Nucleusnucleus () 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 > & 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::PsiJPiCIwf (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::HartreeFockvHF () const
 Returns ptr to Hartree Fock (class)
 
HF::HartreeFockvHF ()
 
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::RadPotvrad () const
 Pointer to QED radiative potnential. May be nullptr.
 
QED::RadPotvrad ()
 
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 DiracSpinorgetState (int n, int k) const
 Finds requested state; returns nullptr if not found. More...
 
const DiracSpinorgetState (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.
 
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. More...
 
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 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, int nmin_core_F=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, const std::vector< double > &lambdas={}, const std::vector< double > &fk={}, const std::vector< double > &etak={}, const std::string &in_fname="", const std::string &out_fname="", bool FeynmanQ=false, bool ScreeningQ=false, bool holeParticleQ=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. More...
 
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) More...
 
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)
 

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

Member Function Documentation

◆ getState()

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

◆ 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)

◆ 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

◆ 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...


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