psi-bgw-gw-conv-analyze

What problem does it solve?

Automates parsing of BerkeleyGW sigma.out outputs from convergence sweeps to extract linearized quasiparticle energies (Eqp1) for the VBM and CBM, compute the QP gap, and determine whether the gap has converged according to a numeric threshold. This eliminates manual, error-prone inspection of many sigma.out files and produces a reproducible convergence suggestion.

Core Features & Use Cases

• Eqp1 extraction: Parse sigma.out to extract Eqp1 for specified k-point (ik) and band (n) indices for VBM and CBM.
• Sweep value resolution: Read the swept parameter from sigma.inp or epsilon.inp when available, or fall back to directory labels.
• Convergence analysis: Sort results by the sweep parameter, compute gaps and deltas, detect the first delta below threshold, and print a convergence suggestion or warning.
• Resilient reporting: Continue past missing or malformed points and report per-point errors while producing a summary table for decision making.
• Use Case: Choose production cutoff or band count after a BerkeleyGW convergence sweep by identifying where the QP gap stabilizes.

Quick Start

Analyze sigma.out files in directories dir1,dir2,... to compute the QP gap convergence using vbm:ik=1,n=8 cbm:ik=1,n=9 sweep:number_bands with threshold:0.05 eV.