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High-precision calculations for one- and two-valence atomic systems
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Large-r Dirac-Coulomb oscillating tail spinors of a continuum (en > 0) state, energy-normalised.
The en > 0 continuation of AsymptoticSpinor. For a bound state the decay constant lambda = sqrt(-en(2 + en alpha^2/m)) is real and the spinor decays as r^sigma exp(-lambda r). For en > 0, lambda -> i p, with the relativistic momentum
\[ p = \sqrt{\en(2 + \en\alpha^2/m)} = \sqrt{\en(\en + 2c^2)}/c , \]
so the solution oscillates as exp(-i(pr + nu ln r)), with sigma = -i nu and nu = (m + en alpha^2) Z_ion / p. The expansion coefficients obey the same recurrence as the bound case, with complex values. The real and imaginary parts of the resulting complex spinor are the two real, linearly independent oscillating solutions
\[ F^C \to \begin{pmatrix} A_L\cos\theta \\ -A_S\sin\theta\end{pmatrix}, \qquad G^C \to \begin{pmatrix} -A_L\sin\theta \\ -A_S\cos\theta\end{pmatrix}, \qquad A_S = \beta A_L, \]
with beta = sqrt(en/(en + 2c^2)). They are scaled to the energy normalisation A_L = sqrt(alpha/(pi beta)), so that the Wronskian is W[F^C, G^C] = f^C g^G - f^G g^C = -alpha/pi exactly.
Implemented as the complex-energy AsymptoticSpinor on the branch lambda = +i p (chosen explicitly: the principal sqrt is ambiguous on the branch cut), with the energy-normalisation scale applied on output.
Used to seed the inward integration of the irregular continuum solution (solveContinuumIrregular), as AsymptoticSpinor seeds the decaying bound solution.
#include <AsymptoticSpinor.hpp>
Public Member Functions | |
| AsymptoticSpinorContinuum (int kappa, double Zeff, double en, double alpha=PhysConst::alpha, double eps_target=1.0e-14, double m=1.0) | |
| double | momentum () const |
| Relativistic momentum p = sqrt(en(en+2c^2))/c. | |
| double | amplitude_large () const |
| Energy-normalised large-component amplitude A_L = sqrt(alpha/(pi*beta)). | |
| double | beta () const |
| Small/large amplitude ratio beta = sqrt(en/(en+2c^2)). | |
| ContinuumTailSpinors | fg (double r) const |
| Returns the two real oscillating tail spinors {F^C, G^C} at r. | |
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Relativistic momentum p = sqrt(en(en+2c^2))/c.
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Energy-normalised large-component amplitude A_L = sqrt(alpha/(pi*beta)).
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Small/large amplitude ratio beta = sqrt(en/(en+2c^2)).
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Returns the two real oscillating tail spinors {F^C, G^C} at r.
F^C (large ~ cos) and G^C (large ~ sin) are the real and imaginary parts of the complex en > 0 asymptotic spinor, energy-normalised. The 1/r series is truncated at order Nx, or when the relative change drops below the eps_target supplied at construction.