psi-bgw-sigma

What problem does it solve?

This Skill automates the creation of sigma.inp files for BerkeleyGW sigma.x runs, removing manual file assembly and ensuring consistency with parent dielectric calculations so users avoid common input mismatches and wasted computation.

Core Features & Use Cases

• Validates screened_coulomb_cutoff and number_bands against a parent epsilon calculation to prevent invalid parameter choices.
• Maps and enforces consistent frequency dependence between epsilon and sigma, and prompts the user for missing kpoints or diag band indices.
• Supports convergence-mode workflows (VBM/CBM-only kpoints), interactive confirmation before saving, and saving to calc_db/{calc_id}/input when a calc_id is provided.
• Use case: run quick convergence tests with only VBM/CBM kpoints or produce production sigma.inp files for full quasiparticle corrections.

Quick Start

Ask psi-bgw-sigma to generate a sigma.inp by providing screened_coulomb_cutoff and number_bands, optionally a parent_epsilon and calc_id, and supply kpoints and diag if they are not present in the parent.