Refactor dc_solver to use spin_kind_e and fix spin-polarized double counting#6
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jaemolihm wants to merge 1 commit intoTRIQS:unstablefrom
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Refactor dc_solver to use spin_kind_e and fix spin-polarized double counting#6jaemolihm wants to merge 1 commit intoTRIQS:unstablefrom
jaemolihm wants to merge 1 commit intoTRIQS:unstablefrom
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…ounting The dc_solver constructor now takes spin_kind_e instead of n_sigma, enabling correct spin-dependent behavior for Polarized systems. Previously, per-spin densities were unconditionally overridden to N_total/2, making sFLL/sAMF identical to cFLL/cAMF. - Add density matrix overloads for dc_self_energy and dc_energy - Change dc_energy return type from nda::matrix<double> to double - Add n_sigma_from_spin_kind free function to local_space.hpp - Register spin_kind_e enum in the dc Python module - Remove redundant free functions (double_counting, double_counting_sigma_dc, double_counting_energy_dc) - Add hardcoded-value tests for dc_formulas, density matrix overloads, Polarized vs NonPolarized, and NonColinear
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Bug fixed
N_sigmatoN_total/2, making spin-dependent DC formulas (sFLL, sAMF) identical to their charge-only counterparts (cFLL, cAMF). Now the override only applies when spin_kind != Polarized. When Polarized, actual per-spin densities are preserved, so sFLL/sAMF produce genuinely spin-dependent corrections.New entrypoints
One can now compute the self-energy given the density matrix. (Useful, e.g,. for CTHYB with density matrix measurement)
dc_solver::dc_self_energy(density_matrix)andDcSolver.dc_self_energy(density_matrix)dc_solver::dc_energy(density_matrix)andDcSolver.dc_energy(density_matrix)Breaking changes
triqs_modest.misc.double_counting(...),double_counting_sigma_dc, anddouble_counting_energy_dc. Their functionality is now fully covered by thedc_solverclass methods.dc_solver constructor:(long n_sigma, ...)→(spin_kind_e spin_kind, ...), same for Python DcSolver constructor.dc_solver::dc_energy(gimp):nda::matrix<double>→double(previously, it was returning the same value twice)