القائمة
ABACUS + LibRPA RPA workflow guidance with conservative defaults and static checks. Use when preparing or troubleshooting RPA calculations.
التثبيت باستخدام Codex أو Claude انسخ هذا Prompt والصقه في Codex أو Claude أو مساعد آخر ليراجع صفحة Skill ويثبّتها لك.
استنادا إلى تصنيف SOC المهني
ABACUS + LibRPA GW workflow guidance and static input checks. Use when planning, preparing, or validating GW runs, including SCF/DF/NSCF chaining, librpa.in consistency, and safe run-directory setup.
Chat-first orchestrator for ABACUS + LibRPA workflows. Use when users ask in natural language to prepare, run, audit, debug, or regression-test GW/RPA tasks, especially when the agent must classify files, choose local vs server execution, route by system type, or verify new feature work without exposing raw CLI complexity.
Obtain, select, validate, or document ABFS_ORBITAL inputs for ABACUS + LibRPA workflows. Use when the user asks how to get .abfs files, how to write ABFS_ORBITAL entries in STRU, how to build or source auxiliary bases, or when the user is teaching a new ABFS_ORBITAL recipe that should be saved for reuse.
Stack-layer workflow for ABACUS -> LibRPA cases. Use when users provide ABACUS-style inputs such as INPUT/INPUT_scf/INPUT_nscf/KPT/STRU, or ask to run, validate, or debug LibRPA starting from ABACUS outputs. Route inside this layer to the existing GW, RPA, or Debug skills instead of mixing ABACUS conventions with FHI-aims workflows.
Use when users ask for periodic-solid FHI-aims + LibRPA g0w0_band workflows, especially when they need separate aims and LibRPA jobs, a control.in skeleton from geometry.in, or alignment to an ABACUS comparison case.
Use when the user asks to install, configure, compile, rebuild, or debug a FHI-aims build, especially when CMake reports missing ELSI content, MPI wrapper mismatches, or stale compiler and MKL cache paths.
| name | abacus-librpa-rpa |
| description | ABACUS + LibRPA RPA workflow guidance with conservative defaults and static checks. Use when preparing or troubleshooting RPA calculations. |
Primary objective: get stable and reproducible RPA results first, then optimize performance and scale.
RPA uses a shorter path than GW:
SCF -> LibRPADo not use the GW-only dielectric-function path for RPA:
pyatbpreprocess_abacus_for_librpa_band.pyKPT_nscflibrpa.in Preset for RPAFor RPA requests, set:
task = rpanfreq = 16use_scalapack_gw_wc = tuse_scalapack_ecrpa = tparallel_routing = libriuse_soc = 0/1 according to the INPUT spin/SOC statevq_threshold = 0sqrt_coulomb_threshold = 0use_fullcoul_exx = tlibri_chi0_threshold_C = 1e-4libri_chi0_threshold_G = 1e-5libri_exx_threshold_V = 1e-1libri_exx_threshold_C = 1e-4libri_exx_threshold_D = 1e-4nfreq and related accuracy settings step by step.run_rpa_workflow.sh runner so stage execution, verification, and reporting stay in one flow.report_stage.sh helper to update both task Markdown logs and send the user a short stage summary after each stage.