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ampsci
c++ program for high-precision atomic structure calculations of single-valence systems
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Breit (Hartree-Fock Breit) interaction potential. More...
#include <Breit.hpp>
Public Member Functions | |
| Breit (double in_scale=1.0) | |
| Constructs Breit operator; scale is overall scaling factor, 1.0 typical. | |
| void | update_scale (double t_scale=1.0, double t_M=1.0, double t_N=1.0, double t_O=1.0, double t_P=1.0) |
| Allows one to update scaling factor(s) | |
| void | fill_gb (const std::vector< DiracSpinor > &basis, int t_max_k=99) |
| double | scale_factor () const |
| Resturns scaling factor. | |
| DiracSpinor | VbrFa (const DiracSpinor &Fa, const std::vector< DiracSpinor > &core) const |
| Calculates V_br*Fa [Breit part of HF-Breit pot.]. | |
| DiracSpinor | dV_Br (int kappa, int K, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Xbeta, const DiracSpinor &Ybeta) const |
| dV_b*Fa, dV_b is the RPA correction arising due to Fb -> Fb + dFb More... | |
| double | Bk_abcd (int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Reduced Breit integral (analogue of Coulomb Q^k). | |
| double | Bk_abcd_2 (int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Reduced Breit integral (analogue of Coulomb Q^k), faster version. Can only use if fill_gb() has been called. | |
| double | BPk_abcd (int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Reduced exchange Breit integral (analogue of Coulomb P^k). | |
| double | BPk_abcd_2 (int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Reduced exchange Breit integral (analogue of Coulomb P^k), faster version. Can only use if fill_gb() has been called. | |
| double | BWk_abcd (int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Reduced anti-symmetrised Breit integral (analogue of Coulomb W^k). BWk_abcd = Bk_abcd + BPk_abcd. | |
| double | BWk_abcd_2 (int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Reduced anti-symmetrised Breit integral (analogue of Coulomb W^k), faster. Can only use if fill_gb() has been called. | |
| DiracSpinor | Bkv_bcd (int k, int kappa_v, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Bkv_bcd defined: B^k_abcd = <a|Bkv_bcd> (direct part) | |
| DiracSpinor | BPkv_bcd (int k, int kappa_v, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| BPkv_bcd defined: P(B)^k_abcd = <a|BPkv_bcd> (exchange part) | |
| DiracSpinor | BWkv_bcd (int k, int kappa_v, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| BWkv_bcd defined: W(B)^k_abcd = B^k_abcd + P(B)^k_abcd= <a|BWkv_bcd> | |
| double | de2_HF (const DiracSpinor &Fv, const std::vector< DiracSpinor > &holes, const std::vector< DiracSpinor > &excited) const |
| Hartree-Fock (one-particle) part of second-order Breit correction. With Breit-Coulomb Hartree-Fock, is included automatically. | |
| double | de2 (const DiracSpinor &Fv, const std::vector< DiracSpinor > &holes, const std::vector< DiracSpinor > &excited) const |
| Sigma (two-particle) part of second-order Breit correction. | |
Static Public Member Functions | |
| static bool | Bk_SR (int k, const DiracSpinor &v, const DiracSpinor &w, const DiracSpinor &x, const DiracSpinor &y) |
| static std::pair< int, int > | k_minmax (const DiracSpinor &a, const DiracSpinor &b, const DiracSpinor &c, const DiracSpinor &d) |
| static std::pair< int, int > | k_minmax_tj (int tja, int tjb, int tjc, int tjd) |
Breit (Hartree-Fock Breit) interaction potential.
| DiracSpinor HF::Breit::dV_Br | ( | int | kappa, |
| int | K, | ||
| const DiracSpinor & | Fa, | ||
| const DiracSpinor & | Fb, | ||
| const DiracSpinor & | Xbeta, | ||
| const DiracSpinor & | Ybeta | ||
| ) | const |
dV_b*Fa, dV_b is the RPA correction arising due to Fb -> Fb + dFb
K is multipolarity of RPA operator, Fb is core state, with Xbeta and Ybeta perturbations. "reduced rhs"
1.9.1