abacus-librpa-abfs-orbital

name	abacus-librpa-abfs-orbital
description	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.

ABACUS + LibRPA ABFS_ORBITAL

Use this skill when the task is specifically about auxiliary-basis files and ABFS_ORBITAL, not the full GW route.

Core workflow

1. Identify which of these intents applies:
   • the user already has .abfs files and wants to wire them into STRU
   • the user wants to know how to obtain .abfs files for a given system
   • the user wants to validate whether existing .abfs files match the NAO / pseudopotential setup
   • the user is teaching a new ABFS_ORBITAL method that should be stored as a reusable playbook
2. Read references/abfs-orbital-recipe.md before giving procedural guidance.
3. Keep the source of truth explicit:
   • where the .abfs files come from
   • which ABACUS / LibRPA lane they are meant for
   • whether the method is generic, element-library based, or host-specific
4. Treat provided .abfs files as authoritative assets unless the user asks to regenerate them.
5. When the user is teaching a new method, update references/abfs-orbital-recipe.md with the exact steps, not a paraphrased summary.

What to record when the user teaches a method

Capture these items exactly:

• prerequisites: code branch, binaries, scripts, host assumptions
• required inputs: .orb, .upf, STRU, element list, cutoff/radius assumptions
• exact commands
• expected output filenames and naming rules
• how the resulting filenames map into ABFS_ORBITAL lines in STRU
• validation checks
• known failure modes or incompatible combinations

If any of those are still unknown, leave a clear TODO: line instead of inventing details.

Validation rules

Whenever checking an ABFS_ORBITAL setup, verify at least:

• each species in STRU has the intended .abfs file
• file naming and species mapping are unambiguous
• the method is consistent with the user's shrink / PCA lane
• if the workflow mixes different NAO cutoff radii across species, record that explicitly because it can matter for debugging

Output style

When answering from this skill, report:

• source of the .abfs recipe
• exact ABFS_ORBITAL entries or exact next command
• what was verified
• any unresolved assumptions