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ampsci
c++ program for high-precision atomic structure calculations of single-valence systems
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Calculates + stores Hartree Y functions + Angular (w/ look-up), taking advantage of symmetry. More...
#include <YkTable.hpp>
Public Member Functions | |
| YkTable (const std::vector< DiracSpinor > &a_orbs, const std::vector< DiracSpinor > &b_orbs) | |
| YkTable (const std::vector< DiracSpinor > &a_orbs) | |
| void | calculate (const std::vector< DiracSpinor > &as, const std::vector< DiracSpinor > &bs) |
| Re-calculates all y_ab functions (will over-ride existing ones); NOTE: only calculates for a in as, b in bs. More... | |
| void | calculate (const std::vector< DiracSpinor > &as) |
| Re-calculates all y_ij functions (will over-ride existing ones) [i and j in as]. | |
| void | extend_angular (int new_max_2j) |
| Extends the Ck and 6J tables up to new maximum 2*j. | |
| const Angular::CkTable & | Ck () const |
| Returns a (const ref) to Ck table [see Angular::CkTable]. | |
| const Angular::SixJTable & | SixJ () const |
| Returns a (const ref) to SixJ table [see Angular::SixJTable]. | |
| const std::vector< double > * | get (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb) const |
| Returns a pointer to constant vector y^k_ab. If that integral is not stored, returns nullptr. | |
| double | R (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Calculates Rk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined. | |
| double | Q (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Calculates Qk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined. | |
| double | P (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Calculates Pk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined. | |
| double | P2 (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd, const std::vector< double > &fk={}) const |
| double | W (const int k, const DiracSpinor &Fa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Calculates Wk=Qk+Pk using the existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined. | |
| DiracSpinor | Qkv_bcd (const int k, int kappa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd) const |
| Calculates Q^K(v)_bcd using existing yk integrals. Note: Yk and Ck tables must include all required values, or behaviour not defined. | |
| DiracSpinor | Pkv_bcd (const int k, int kappa, const DiracSpinor &Fb, const DiracSpinor &Fc, const DiracSpinor &Fd, const std::vector< double > &f2k={}) const |
| Calculates P^K(v)_bcd using existing yk integrals, including (optional) screening factors. Note: Yk and Ck tables must include all required values, or behaviour not defined. | |
Calculates + stores Hartree Y functions + Angular (w/ look-up), taking advantage of symmetry.
Also stores a Ck and 6J table
Definitions:
\[ y^k_{ij}(r) = \int_0^\infty \frac{r_<^k}{r_>^{k+1}}\rho_{ij}(r')\,{\rm d}r' \]
\[\rho(r) = f_i(r)f_j(r) + g_i(r)g_j(r)\]
with \(r_< = min(r,r')\)
| void Coulomb::YkTable::calculate | ( | const std::vector< DiracSpinor > & | as, |
| const std::vector< DiracSpinor > & | bs | ||
| ) |
Re-calculates all y_ab functions (will over-ride existing ones); NOTE: only calculates for a in as, b in bs.
Note: will re-calculate all, so don't use this to 'extend' the table.
1.9.1