abacus-librpa-rpa

name	abacus-librpa-rpa
description	ABACUS + LibRPA RPA workflow guidance with conservative defaults and static checks. Use when preparing or troubleshooting RPA calculations.

ABACUS + LibRPA RPA

Primary objective: get stable and reproducible RPA results first, then optimize performance and scale.

Execution Order

RPA uses a shorter path than GW:

• SCF -> LibRPA

Do not use the GW-only dielectric-function path for RPA:

• do not run pyatb
• do not run NSCF for the standard RPA route
• do not run preprocess_abacus_for_librpa_band.py
• do not require KPT_nscf

Default librpa.in Preset for RPA

For RPA requests, set:

• task = rpa
• nfreq = 16
• use_scalapack_gw_wc = t
• use_scalapack_ecrpa = t
• parallel_routing = libri
• use_soc = 0/1 according to the INPUT spin/SOC state
• vq_threshold = 0
• sqrt_coulomb_threshold = 0
• use_fullcoul_exx = t
• libri_chi0_threshold_C = 1e-4
• libri_chi0_threshold_G = 1e-5
• libri_exx_threshold_V = 1e-1
• libri_exx_threshold_C = 1e-4
• libri_exx_threshold_D = 1e-4

Recommended Flow

• Start with a small-system smoke case to validate the SCF -> LibRPA chain.
• Increase nfreq and related accuracy settings step by step.
• For full execution, prefer the installed run_rpa_workflow.sh runner so stage execution, verification, and reporting stay in one flow.

Static Checklist

• Ensure paths come from one consistent SCF source chain.
• Ensure no GW-only preprocessing step is inserted into the RPA route.
• Ensure frequency-grid parameters are self-consistent.
• Ensure key file paths are not stitched from unrelated directories.

Output Requirement

• Prioritize minimal viable fixes.
• Change one major variable per iteration to reduce coupled uncertainty.
• Call the installed report_stage.sh helper to update both task Markdown logs and send the user a short stage summary after each stage.