Bonding Analysis (10 sub-skills: bader2pqr, bader-charge, charge-density, charge-density-difference, charge-format-conversion, elf-analysis, lobster-cohp, orbital-projection, planar-charge, stm-simula
Chemical bonding analysis using Quantum ESPRESSO and Python post-processing tools.
| Sub-Skill | Directory | Description |
|---|---|---|
| Charge Density Analysis | charge-density/ | Total charge, charge difference, deformation density plots (2D slices, 1D profiles) via pp.x |
| ELF Analysis | elf-analysis/ | Electron Localization Function for bond character identification (covalent/ionic/metallic) |
| Bader Charge Analysis | bader-charge/ | Bader charge partitioning for charge transfer and oxidation states; includes Lowdin charge fallback via projwfc.x |
| Orbital Projection | orbital-projection/ | Projected DOS, fat bands, orbital hybridization, and crystal field splitting via projwfc.x |
All bonding analyses follow the same initial step:
pw.x (self-consistent field)pp.x, projwfc.x, or external toolspw.x, pp.x, projwfc.x)numpy, scipy, matplotlib, pymatgen, asebader binary (pip install or download)