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| DiracSpinor (int in_n, int in_kappa, std::shared_ptr< const Grid > in_rgrid) |
| | Constructor: Requires n (PQN), kappa (Dirac QN), and grid (shared pointer, as it's a shared resource)
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int | n () const |
| | Principal quantum number, n.
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int | kappa () const |
| | Dirac quantum number, kappa.
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int | l () const |
| | Orbital angular momentum Q number.
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double | jjp1 () const |
| | j(j+1)
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int | twoj () const |
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int | twojp1 () const |
| | 2j+1
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int | parity () const |
| | (-1)^l, returns +/- 1
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int | k_index () const |
| | kappa index (see AtomData)
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Index | nk_index () const |
| | (n,kappa) index (see AtomData)
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std::string | symbol (bool gnuplot=false) const |
| | Single-electron term symbol (e.g., 6s_1/2). Gnuplot=true => 6s_{1/2}.
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std::string | shortSymbol () const |
| | e.g., 6p_1/2 => 6p-, 6p_3/2 => 6p+
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void | set_new_kappa (int new_kappa) |
| | Changes 'kappa' angular quantum number. Use with caution!
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const Grid & | grid () const |
| | Resturns a const reference to the radial grid.
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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 DiracSpinor that shares this grid.
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double | en () const |
| | Single-particle energy, not including rest energy.
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double & | en () |
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const std::vector< double > & | f () const |
| | Upper (large) radial component function, f.
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std::vector< double > & | f () |
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double | f (std::size_t i) const |
| | Upper (large) radial component, f(r_i)
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double & | f (std::size_t i) |
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const std::vector< double > & | g () const |
| | Lower (small) radial component function, g.
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std::vector< double > & | g () |
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double | g (std::size_t i) const |
| | Lower (small) radial component, g(r_i)
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double & | g (std::size_t i) |
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auto | min_pt () const |
| | First non-zero point (index for f[i])
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auto & | min_pt () |
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auto | max_pt () const |
| | Effective size(); index after last non-zero point (index for f[i])
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auto & | max_pt () |
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double | r0 () const |
| | r0 = r[min_pt] (in atomic units) XXX Kill this?
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double | rinf () const |
| | rinf = r[max_pt]
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auto | its () const |
| | Number of iterations until energy convergence (for latest routine only)
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auto & | its () |
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auto | occ_frac () const |
| | Occupation fraction. =1 for closed shells. =1/(2j+1) for valence.
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auto & | occ_frac () |
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auto | eps () const |
| | Fractional energy convergence: eps = |(en'-en)/en|.
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auto & | eps () |
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const DiracSpinor & | scale (const double factor) |
| | Scales DiracSpinor (f and g) by constant.
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const DiracSpinor & | scale (const std::vector< double > &v) |
| | Scales DiracSpinor (f and g) by function of r.
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void | normalise (double norm_to=1.0) |
| | By default normalises to 1, but can normalise to other number.
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void | zero_boundaries () |
| | Forces f(r) and g(r) to be zero outside of [p0,pinf)
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double | norm () const |
| | Returns the norm, defined: Norm = Sqrt[<a|a>].
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double | norm2 () const |
| | Returns the norm^2, defined: Norm2 = <a|a>
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std::pair< double, double > | r0pinfratio () const |
| | Returns [f[p0]/f_max , f[pinf]/f_max] - for tests.
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std::vector< double > | rho () const |
| | rho(r) = sum_m |Psi^2|(r) = (2j+1) * x_occ * |F^2|(r)
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int | num_electrons () const |
| | Number of occupied electrons: (2j+1)*occ_frac.
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DiracSpinor & | operator+= (const DiracSpinor &rhs) |
| | Addition of two DiracSpinors - must have same kappa.
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DiracSpinor & | operator-= (const DiracSpinor &rhs) |
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DiracSpinor & | operator*= (const double x) |
| | Scalar multiplication.
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DiracSpinor & | operator*= (const std::vector< double > &v) |
| | Multiplication by array (function)
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void | orthog (const DiracSpinor &rhs) |
| | A more correct way to force orthogonality than normal.
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static bool | comp_l (const DiracSpinor &lhs, const DiracSpinor &rhs) |
| | Custom comparitors (for sorting): l, j, kappa_index, energy.
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static bool | comp_j (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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static bool | comp_ki (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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static bool | comp_n (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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static bool | comp_en (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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static std::pair< double, std::string > | check_ortho (const std::vector< DiracSpinor > &a, const std::vector< DiracSpinor > &b) |
| | Returns worst |<a|b>| (or |<a|b>-1| for a=b) {val, state_names}.
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| static void | orthonormaliseOrbitals (std::vector< DiracSpinor > &orbs, int num_its=1) |
| | (approximately) OrthoNormalises a set of any orbitals.
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static DiracSpinor | orthogonaliseWrt (const DiracSpinor &Fin, const std::vector< DiracSpinor > &orbs) |
| | Forces Fin to be orthogonal to orbs. If Fn (i.e., {n,k}) in in orbs, replaces Fin with that from orbs.
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static DiracSpinor | orthonormaliseWrt (const DiracSpinor &Fin, const std::vector< DiracSpinor > &orbs) |
| | As orthogonaliseWrt(), but normalises Fin afterwards.
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static std::string | shortSymbol (int n, int kappa) |
| | e.g., 6p_1/2 => 6p-, 6p_3/2 => 6p+
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static std::string | state_config (const std::vector< DiracSpinor > &orbs) |
| | Returns formatted states string (e.g., '7sp5d') given list of orbs.
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static DiracSpinor | exactHlike (int n, int k, std::shared_ptr< const Grid > rgrid, double zeff, double alpha=0.0) |
| | Constructs H-like (pointlike) DiracSpinor - mainly for testing.
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static const DiracSpinor * | find (int n, int k, const std::vector< DiracSpinor > &orbs) |
| | Searches for {n,k} in list of orbitals, returns pointer (may be null)
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static int | max_tj (const std::vector< DiracSpinor > &orbs) |
| | Returns maximum (2j) found in {orbs}.
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static int | max_l (const std::vector< DiracSpinor > &orbs) |
| | Returns maximum l found in {orbs}.
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static int | max_n (const std::vector< DiracSpinor > &orbs) |
| | Returns maximum n found in {orbs}.
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static int | max_kindex (const std::vector< DiracSpinor > &orbs) |
| | Returns maximum kappa_index found in {orbs}.
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| static std::pair< std::vector< DiracSpinor >, std::vector< DiracSpinor > > | split_by_energy (const std::vector< DiracSpinor > &orbitals, double energy, int n_min_core=1) |
| | Splits orbitals into two groups (i.e., core, excited) by energy.
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| static std::pair< std::vector< DiracSpinor >, std::vector< DiracSpinor > > | split_by_core (const std::vector< DiracSpinor > &orbitals, const std::vector< DiracSpinor > &core, int n_min_core=1) |
| | Splits orbitals into two groups (i.e., core, excited).
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| static std::vector< DiracSpinor > | subset (const std::vector< DiracSpinor > &basis, const std::string &subset_string) |
| | Takes a subset of an input basis (by copy), according to subset_string.
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double | operator* (const DiracSpinor &Fa, const DiracSpinor &Fb) |
| | Returns radial integral (Fa,Fb) = Int(fa*fb + ga*gb)
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DiracSpinor | operator+ (DiracSpinor lhs, const DiracSpinor &rhs) |
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DiracSpinor | operator- (DiracSpinor lhs, const DiracSpinor &rhs) |
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DiracSpinor | operator* (DiracSpinor Fa, const double x) |
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DiracSpinor | operator* (const double x, DiracSpinor Fa) |
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DiracSpinor | operator* (const std::vector< double > &v, DiracSpinor Fa) |
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bool | operator== (const DiracSpinor &lhs, const DiracSpinor &rhs) |
| | Comparitor overloads (compares n, then kappa):
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bool | operator!= (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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bool | operator< (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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bool | operator> (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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bool | operator<= (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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bool | operator>= (const DiracSpinor &lhs, const DiracSpinor &rhs) |
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std::ostream & | operator<< (std::ostream &ostr, const DiracSpinor &Fa) |
| | Writes short symbol to ostream.
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Stores radial Dirac spinor: F_nk = (f, g)
\[
\psi_{n\kappa m} = \frac{1}{r}
\begin{pmatrix}
f_{n\kappa}(r)\,\Omega_{\kappa m}\\
g_{n\kappa}(r)\,\Omega_{-\kappa m}
\end{pmatrix},
\quad
F_{n\kappa} =
\begin{pmatrix}
f_{n\kappa}(r)\\
g_{n\kappa}(r)
\end{pmatrix}
\]
- Construction.
- Takes in constant n and k=kappa values + grid
- A shared pointer to the Grid is stored (to avoid many copies of Grid)
- Operator Overloads
- Intuative operator overloads are provided (Fa, Fb are DiracSpinors):
- v * Fa, where v is a double or vector works the obvious way
- Fa * Fb = <Fa|Fb>
- Fa == Fb returns true if {na,ka}=={nb,kb}
- Fa > Fb : first compares n, and then kappa (via kappa_index)
- Fa +/- Fb : Adds/subtracts the two spinors (and updates p0/pinf)
- You can make copies: auto Fnew = Fa
- And you can re-asign: Fb = Fa (provided Fa and Fb have same n and kappa!)
- n and kappa are constant, cannot be changed. Avoids angular errors.
- all 'set_' functions return mutable references to variables
