EXX cal_dHs including Hellmann-Feynman term#10
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Pull request overview
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Adds a new cal_dHs API to compute dH contributions split into Pulay and Hellmann–Feynman (HF) components, and introduces save-flag setters to control output.
Changes:
- Introduced
Exx::cal_dHs(...)implementation to computedHs(Pulay) plus newdHs_HF(HF) terms. - Added public setters to toggle saving
dHs/dHRs. - Added
dHs_HFstorage and clarifieddHscomment/shape.
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 4 comments.
| File | Description |
|---|---|
| include/RI/physics/Exx.hpp | Implements cal_dHs, including new HF accumulation via temporary slicing of Ds in lri.data_pool. |
| include/RI/physics/Exx.h | Exposes cal_dHs, adds save-flag setters, and introduces dHs_HF member with documentation. |
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| auto set_D_slots = [&](const std::string& name) { | ||
| for (const Label::ab lab : { Label::ab::a1b1, Label::ab::a1b2, Label::ab::a2b1, Label::ab::a2b2 }) | ||
| this->lri.data_ab_name[lab] = name; | ||
| }; | ||
| auto install_slice = [&](std::map<TA, std::map<TAC, Tensor<Tdata>>> slice) { | ||
| Data_Pack<TA, TC, Tdata> pack; | ||
| pack.Ds_ab = std::move(slice); | ||
| pack.index_Ds_ab = RI_Tools::get_index(pack.Ds_ab); | ||
| this->lri.data_pool[tmp] = std::move(pack); | ||
| set_D_slots(tmp); | ||
| }; | ||
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| for (const TA& Apin : pin_atoms) | ||
| { | ||
| // ===== a-side (K = Apin): slice Ds by OUTER key (TA) ===== | ||
| { | ||
| std::map<TA, std::map<TAC, Tensor<Tdata>>> slice; | ||
| slice[Apin] = Ds.at(Apin); // shallow; tensors shared | ||
| install_slice(std::move(slice)); | ||
| } | ||
| // dC part, sign-flipped vs Pulay block 0: a=dCs, a0b0=Vs, b=Cs | ||
| this->lri.data_ab_name[Label::ab::a] = dC; | ||
| this->lri.data_ab_name[Label::ab::a0b0] = "Vs_" + sfx1; | ||
| this->lri.data_ab_name[Label::ab::b] = "Cs_" + sfx0; | ||
| this->lri.cal_loop3({ Label::ab_ab::a0b0_a1b1, Label::ab_ab::a0b0_a1b2 }, this->dHs_HF[ipos][Apin], -1.0); | ||
| this->lri.cal_loop3({ Label::ab_ab::a0b0_a2b1, Label::ab_ab::a0b0_a2b2 }, this->dHs_HF[ipos][Apin], 1.0); | ||
| // dV part, a1 labels (V a-abf = K): a=Cs, a0b0=dVs, b=Cs | ||
| this->lri.data_ab_name[Label::ab::a] = "Cs_" + sfx0; | ||
| this->lri.data_ab_name[Label::ab::a0b0] = dV; | ||
| this->lri.cal_loop3({ Label::ab_ab::a0b0_a1b1, Label::ab_ab::a0b0_a1b2 }, this->dHs_HF[ipos][Apin], -1.0); | ||
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| // ===== b-side (L = Apin): slice Ds by INNER key (TAC.first) ===== | ||
| { | ||
| std::map<TA, std::map<TAC, Tensor<Tdata>>> slice; | ||
| for (const auto& kv : Ds) | ||
| { | ||
| std::map<TAC, Tensor<Tdata>> inner; | ||
| for (const auto& lc : kv.second) | ||
| if (lc.first.first == Apin) | ||
| inner.insert(lc); // shallow | ||
| if (!inner.empty()) | ||
| slice[kv.first] = std::move(inner); | ||
| } | ||
| install_slice(std::move(slice)); | ||
| } | ||
| // dC part, sign-flipped vs Pulay block 1, in b-slot: a=Cs, a0b0=Vs, b=dCs | ||
| this->lri.data_ab_name[Label::ab::a] = "Cs_" + sfx0; | ||
| this->lri.data_ab_name[Label::ab::a0b0] = "Vs_" + sfx1; | ||
| this->lri.data_ab_name[Label::ab::b] = dC; | ||
| this->lri.cal_loop3({ Label::ab_ab::a0b0_a1b1, Label::ab_ab::a0b0_a2b1 }, this->dHs_HF[ipos][Apin], -1.0); | ||
| this->lri.cal_loop3({ Label::ab_ab::a0b0_a1b2, Label::ab_ab::a0b0_a2b2 }, this->dHs_HF[ipos][Apin], 1.0); | ||
| // dV part, b1 labels (V b-abf = L): a=Cs, a0b0=dVs, b=Cs | ||
| this->lri.data_ab_name[Label::ab::a] = "Cs_" + sfx0; | ||
| this->lri.data_ab_name[Label::ab::a0b0] = dV; | ||
| this->lri.data_ab_name[Label::ab::b] = "Cs_" + sfx0; | ||
| this->lri.cal_loop3({ Label::ab_ab::a0b0_a1b1, Label::ab_ab::a0b0_a2b1 }, this->dHs_HF[ipos][Apin], 1.0); | ||
| } | ||
| set_D_slots(Ds_full); // restore the four density-matrix slots | ||
| this->lri.data_pool.erase(tmp); |
| const std::string dC = "dCs_" + std::to_string(ipos) + "_" + save_names_suffix[3]; | ||
| const std::string dV = "dVs_" + std::to_string(ipos) + "_" + save_names_suffix[4]; | ||
| const std::string Ds_full = "Ds_" + save_names_suffix[2]; | ||
| const std::string tmp = "__Exx_HF_Ds_tmp"; |
Contributor
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|
Suggestions 2 and 3 about performance are adopted while others are not. |
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