psi-bgw-pw2bgw
CommunityGenerate pw2bgw inputs for QE→BerkeleyGW
AuthorBryceByeongchan
Version1.0.0
Installs0
System Documentation
What problem does it solve?
Generating a correct pw2bgw.inp by hand is error-prone and tedious because it requires extracting specific fields (prefix, outdir, k-grid, nbnd) from a parent Quantum ESPRESSO nscf run and assembling a full BerkeleyGW namelist with strict validation rules.
Core Features & Use Cases
- Extracts prefix, outdir, automatic k-point grid, and nbnd from a parent QE nscf input.
- Builds a complete pw2bgw namelist that requests WFN, RHO, VXC, VSC, and VKB outputs and enforces BerkeleyGW-specific defaults (real_or_complex = 2).
- Validates that k-grid components are present and positive and that vxc_diag_nmax matches the parent nbnd; shows the file for user confirmation before saving.
- Use case: prepare conversion inputs for a GW calculation pipeline by creating pw2bgw.inp in a calc_db calc directory or the current working directory.
Quick Start
Use the psi-bgw-pw2bgw skill to generate a validated pw2bgw.inp from a parent calc c001 and save it to calc_db/c002/input/.
Dependency Matrix
Required Modules
None requiredComponents
Standard package💻 Claude Code Installation
Recommended: Let Claude install automatically. Simply copy and paste the text below to Claude Code.
Please help me install this Skill: Name: psi-bgw-pw2bgw Download link: https://github.com/BryceByeongchan/psi-skills/archive/main.zip#psi-bgw-pw2bgw Please download this .zip file, extract it, and install it in the .claude/skills/ directory.
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