ampsci
c++ program for highprecision atomic structure calculations of singlevalence systems

Functions and classes for HartreeFock. More...
Classes  
class  Breit 
Breit (HartreeFock 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 HartreeFock 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 selfconsistant 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...  
Functions and classes for HartreeFock.

strong 
Methods available for selfconsistant field model.
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]
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]