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145b927
Book text into book branch
jochym Jan 2, 2026
39372eb
Initial plan
Copilot Jan 2, 2026
f312a17
Translate Introduction and Basic Properties section to English
Copilot Jan 2, 2026
d7a908b
Translate Hartree-Fock and Self-consistent field sections
Copilot Jan 2, 2026
3e454f0
Translate Electronic correlations and start Electron gas section
Copilot Jan 2, 2026
cde5bfc
Continue translating Electron gas section - Fermi energy and density
Copilot Jan 2, 2026
9707d56
Fix wave vector components in electron gas section
Copilot Jan 2, 2026
cefed28
Complete translation of Section 1.5 Electron gas
Copilot Jan 2, 2026
c89ec30
Replace "spin direction" with "parallel/opposite spins" terminology
Copilot Jan 2, 2026
78ddb0b
Fix terminology: "Pauli principle" to "Pauli exclusion principle"
Copilot Jan 2, 2026
fb9f9b7
Fix spelling: "Koopman's" to "Koopmans'" theorem
Copilot Jan 2, 2026
3c89646
Change "is equal" to "is the same" for stylistic preference
Copilot Jan 2, 2026
18887df
Change "entire space" to "entire volume" per author preference
Copilot Jan 2, 2026
e666219
Merge pull request #26 from jochym/copilot/sub-pr-25
jochym Jan 2, 2026
85fd1ec
Add GitHub Copilot instructions for repository (#24) (#27)
jochym Jan 2, 2026
71c0294
Document book branch LaTeX manuscript structure and Quarto migration …
Copilot Jan 2, 2026
472bf27
Translate Chapter 2 (Electronic States in Crystals) from Polish to En…
Copilot Jan 3, 2026
881e565
Translate Chapter 3 (Density Functional Theory) to English (#31)
Copilot Jan 3, 2026
f9cf547
Translate Chapter 4 (Methods for determining electronic structure) to…
Copilot Jan 3, 2026
4a22d6c
Translate Chapter 5: Orbital-dependent functionals and potentials (#34)
Copilot Jan 3, 2026
3be9d75
Translate Chapter 6: Insulators and semiconductors to English (#35)
Copilot Jan 3, 2026
2979ae6
Translate Chapter 7 (Electric polarization) from Polish to English (#36)
Copilot Jan 3, 2026
1a75fef
Merge branch 'main' into book
jochym Jan 3, 2026
caea58c
Translate Chapter 8 (Van der Waals interactions) to English (#38)
Copilot Jan 3, 2026
585c817
Translate Chapter 9 (Many-body effects and excited states) to English…
Copilot Jan 3, 2026
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55 changes: 55 additions & 0 deletions .github/copilot-instructions.md
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Expand Up @@ -21,13 +21,35 @@ This is a work-in-progress (WIP) educational resource. Copilot is intended to he
- **Data Directories**: `data/`, `psp/` contain supporting data files
- **Configuration**: `anphon/` and related files for phonon calculations

### Book Branch

The book branch contains a comprehensive LaTeX manuscript that provides the theoretical foundation for the course:

- **LaTeX Source Files**:
- `book/main.tex` - Main manuscript file (246KB, ~4200 lines) containing comprehensive theoretical content
- `book/methods-old.tex` - Legacy manuscript file

- **Supporting Figures and Diagrams**:
- Crystal structure diagrams: `crystal.pdf`, `lattice.pdf`, `brillouin.pdf`
- Material-specific examples: `BaTiO3.pdf` (barium titanate), `Fe2SiO4-1.pdf` and `Fe2SiO4-2.pdf` (iron orthosilicate), `FeSe.pdf` (iron selenide)
- Methodology illustrations: `diagram.pdf`, `gap-hyb.pdf` (hybrid functionals), `pseudopots-new.pdf` (pseudopotentials), `rare-earths.pdf`, `usp.pdf` (ultrasoft pseudopotentials)
- Other assets: `Jacob.jpg`, `Fxs.png`

- **Book Content Structure**:
- **Introduction**: Historical development of DFT and ab initio methods, from Schrödinger equation to modern density functional theory
- **Chapter 1 - Electron Interactions**: Fundamental quantum mechanics, Hartree-Fock approximation, electronic correlations, homogeneous electron gas, hydrogen molecule example (Heitler-London method)
- **Chapter 2 - Stany elektronowe w krysztale** (Electronic States in Crystals, in Polish): Crystal lattices, Bravais lattices, reciprocal space, Bloch's theorem, band structure theory
- Additional chapters covering DFT theory, electronic structure methods, orbital-dependent functionals, insulators/semiconductors, electric polarization, van der Waals interactions, and many-body effects

## Key Technologies

- **Python 3**: Primary programming language
- **Jupyter Notebooks**: Interactive computational environment
- **ASE (Atomic Simulation Environment)**: Framework for atomic simulations
- **NumPy/SciPy/Matplotlib**: Scientific computing and visualization libraries
- **ABINIT**: Ab initio computational materials science calculator
- **LaTeX**: Document preparation system for the textbook manuscript
- **Quarto** (migration target): Modern publishing system for unified scientific content (notebooks and manuscripts)

## Coding Guidelines

Expand All @@ -54,6 +76,15 @@ This is a work-in-progress (WIP) educational resource. Copilot is intended to he
- Document any new dependencies clearly
- Ensure compatibility with JupyterLab/Binder environments

### LaTeX Guidelines
- Follow standard LaTeX best practices for academic manuscripts
- Maintain consistency in mathematical notation throughout the document
- Use descriptive labels for equations, figures, and sections (e.g., `\label{eq:schrodinger}`, `\label{fig:crystal}`)
- Ensure all references and citations are properly formatted using BibTeX
- Keep figure files organized in the `book/` directory
- Use comments to mark sections requiring review (e.g., `% **[REVIEW NEEDED]**: Description of issue`)
- Preserve multi-language content structure (English and Polish sections), except when translating consecutive chapters by user request

## What Copilot Should Help With

✅ **Technical tasks Copilot should assist with:**
Expand All @@ -65,10 +96,16 @@ This is a work-in-progress (WIP) educational resource. Copilot is intended to he
- Build and deployment configurations
- Testing and validation scripts
- Integration with JupyterLab/Binder environments
- LaTeX formatting and structure improvements
- Cross-referencing between notebooks and book content
- Figure and diagram organization in the book directory
- Build scripts for LaTeX compilation (if needed)
- Migration to Quarto-based publishing system (unify content where sensible, but not forcefully)

❌ **Academic tasks Copilot should NOT modify unless directly requested:**
- Lecture content in PDF files
- Physics equations and theoretical derivations
- Mathematical proofs and derivations in `main.tex`
- Scientific conclusions or interpretations
- Bibliography and references
- Academic authorship information
Expand All @@ -79,13 +116,31 @@ This is a work-in-progress (WIP) educational resource. Copilot is intended to he
- Verify that computational examples produce expected physical results
- Ensure backward compatibility with existing notebooks
- Check that notebooks run successfully in Binder environment
- Verify LaTeX compilation succeeds without errors (for book branch)
- Ensure all figures referenced in LaTeX are present in book directory

## Special Considerations

- **Performance**: Some calculations are computationally intensive; maintain reasonable execution times
- **Reproducibility**: Random seeds and computational parameters should be documented
- **Educational Value**: Changes should enhance learning, not just optimize code
- **Environment**: Must work in both local JupyterLab and cloud Binder environments
- **Multi-language Content**: The book manuscript contains sections in English and Polish (Polish sections start at Chapter 2/Rozdział 2)
- **Branch Structure**: Main branch focuses on interactive materials; book branch adds comprehensive textbook manuscript
- **Figure Management**: Keep book figures organized and ensure LaTeX references are correct
- **Quarto Migration Goal**: The repository aims to migrate to a Quarto-based solution for unified publishing. Prioritize approaches that facilitate this transition and unify content structure where it makes sense, but avoid forced unification that compromises existing functionality

## Branch-Specific Notes

### Main Branch
- Focus: Interactive Jupyter notebooks and lecture PDFs
- Target: Hands-on computational exercises

### Book Branch
- Focus: Comprehensive LaTeX textbook manuscript with supporting materials
- Target: Theoretical foundation and detailed methodology
- Key File: `book/main.tex` (main manuscript source)
- Build Process: LaTeX compilation to PDF (build system TBD)

## Contact and Context

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