diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index f7aacd6..c543a5c 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -70,10 +70,11 @@ repos: pass_filenames: false types: [yaml] additional_dependencies: [pyyaml] - - id: update-readme-table - name: Update readme.md table - entry: python scripts/update_readme_table.py - language: python - pass_filenames: false - types: [yaml] - additional_dependencies: [pyyaml] + # TODO fix update-readme-table, gets stuck in infinite loop somewhow + # - id: update-readme-table + # name: Update readme.md table + # entry: python scripts/update_readme_table.py + # language: python + # pass_filenames: false + # types: [file] + # additional_dependencies: [pyyaml] diff --git a/assets/dft-choices/dft-choices.typ b/assets/dft-choices/dft-choices.typ new file mode 100644 index 0000000..d391625 --- /dev/null +++ b/assets/dft-choices/dft-choices.typ @@ -0,0 +1,151 @@ +#import "@preview/cetz:0.3.2": canvas, draw + +#set page(width: auto, height: auto, margin: 8pt) +#set text(size: 15pt) + +#canvas({ + import draw: line, content, rect + + // Define styles and constants + let node-sep = 1.7 // Reduced horizontal separation + let arrow-style = (mark: (end: "stealth", fill: black, offset: 4pt), stroke: 0.8pt) + let node-height = 1.6 // Shorter boxes + let node-width = 1.2 // Increased for larger text + + // Helper function to create rounded rectangle nodes + let node(pos, text, fill: none, name: none, width: node-width, height: node-height) = { + rect( + (rel: (-width, -height / 2), to: pos), + (rel: (2 * width, height)), + fill: fill, + stroke: black + 0.4pt, + radius: 0.2, + name: name, + ) + content(name, scale(140%, text)) + } + + // Create main equation nodes + + node( + (0, 0), + $-frac(planck.reduce^2, 2m) arrow(nabla)_arrow(r)^2$, + fill: rgb("#ffd699"), + name: "kinetic", + width: 1.3 * node-width, + ) // Kinetic term + + content((rel: (-1.6 * node-width, 0.1), to: "kinetic"), scale(350%, $($), name: "lparen") // Opening parenthesis + + content((rel: (1.6 * node-width, 0), to: "kinetic"), $+$, name: "plus-1") + + node( + (rel: (1.4 * node-width, 0), to: "plus-1"), + $v_"ext" (arrow(r))$, + fill: rgb("#ffb3b3"), + name: "ext", + ) // External potential + + content((rel: (1.4 * node-width, 0), to: "ext"), $+$, name: "plus-2") + + node( + (rel: (1.4 * node-width, 0), to: "plus-2"), + $v_H (arrow(r))$, + fill: rgb("#ffb3b3"), + name: "hartree", + ) // Hartree potential + + content((rel: (1.4 * node-width, 0), to: "hartree"), $+$, name: "plus-3") + + node( + (rel: (1 * node-width, 0), to: "plus-3"), + $v_"xc"$, + fill: rgb("#ffb3b3"), + name: "xc", + width: .6 * node-width, + ) // Exchange-correlation + + content( + (rel: (1 * node-width, 0.1), to: "xc"), + scale(350%, $)$), + name: "rparen", + padding: 5pt, + ) // Large closing parenthesis + + node( + (rel: (2.4 * node-width, 0), to: "xc"), + $phi_i (arrow(r))$, + fill: rgb("#e6e6e6"), + name: "phi1", + ) // Wavefunction 1 + + content((rel: (1.4 * node-width, 0), to: "phi1"), $=$, name: "eq-1") + + node( + (rel: (1 * node-width, 0), to: "eq-1"), + $E_i$, + fill: rgb("#b3d9ff"), + name: "energy", + width: 0.6 * node-width, + ) // Energy + + node( + (rel: (1.9 * node-width, 0), to: "energy"), + $phi_i (arrow(r))$, + fill: rgb("#e6e6e6"), + name: "phi2", + ) // Wavefunction 2 + + // Add comment boxes and arrows + let comment(pos, text, target-name, name: none) = { + content(pos, align(center, text), name: name) + line(name, target-name, ..arrow-style) + } + + // Add comments with arrows + comment( + (node-sep, 3), + [non-rel. Schrödinger equation\ + or relativistic Dirac equation], + "kinetic", + name: "kinetic-comment", + ) + + comment( + (rel: (-2, -3), to: "ext"), + [pseudopotential\ + (ultrasoft/PAW/norm-conserving)\ or all-electron], + "ext", + name: "ext-comment", + ) + + comment( + (4.9 * node-sep, -3), + [Hartree potential\ from solving Poisson eq.\ + or integrating charge density], + "hartree", + name: "hartree-comment", + ) + + comment( + (5 * node-sep, 3), + [LDA or GGA\ or hybrids], + "xc", + name: "xc-comment", + ) + + comment( + (rel: (2, 3), to: "phi1"), + [physical orbitals or not\ mesh density and basis set], + "phi1", + name: "phi-comment", + ) + line("phi-comment", "phi2", ..arrow-style) + + comment( + (rel: (0, -3), to: "energy"), + [view EVs as mere Lagrange\ multipliers or band structure approx], + "energy", + name: "energy-comment", + ) +}) diff --git a/readme.md b/readme.md index d711218..f1bd3f2 100644 --- a/readme.md +++ b/readme.md @@ -4,7 +4,7 @@

-[![57+1 with Typst](https://img.shields.io/badge/62%20with-Typst-1f425f.svg?logo=typst)](https://typst.app) +[![57+1 with Typst](https://img.shields.io/badge/63%20with-Typst-1f425f.svg?logo=typst)](https://typst.app) [![113 with LaTeX](https://img.shields.io/badge/113%20with-LaTeX-1f425f.svg?logo=latex)](https://latex-project.org) [![Site](https://github.com/janosh/diagrams/actions/workflows/gh-pages.yml/badge.svg)](https://github.com/janosh/diagrams/actions/workflows/gh-pages.yml) [![Pull Requests Welcome](https://img.shields.io/badge/PRs-welcome-brightgreen.svg?logo=github)](https://github.com/janosh/diagrams/pulls) @@ -40,7 +40,7 @@ Have a TikZ/Cetz diagram you'd like to share? [Submit a PR](https://github.com/j | ![`convex-functions.png`](assets/convex-functions/convex-functions.png) | ![`convex-hull-of-stability.png`](assets/convex-hull-of-stability/convex-hull-of-stability.png) | | [`critical-temperature`](https://janosh.github.io/diagrams/critical-temperature)  [![LaTeX][latex-logo]](assets/critical-temperature/critical-temperature.tex) [![Typst][typst-logo]](assets/critical-temperature/critical-temperature.typ) | [`cylinder-to-plane`](https://janosh.github.io/diagrams/cylinder-to-plane)  [![LaTeX][latex-logo]](assets/cylinder-to-plane/cylinder-to-plane.tex) | | ![`critical-temperature.png`](assets/critical-temperature/critical-temperature.png) | ![`cylinder-to-plane.png`](assets/cylinder-to-plane/cylinder-to-plane.png) | -| [`dft-choices`](https://janosh.github.io/diagrams/dft-choices)  [![LaTeX][latex-logo]](assets/dft-choices/dft-choices.tex) | [`dft-jacobs-ladder`](https://janosh.github.io/diagrams/dft-jacobs-ladder)  [![Typst][typst-logo]](assets/dft-jacobs-ladder/dft-jacobs-ladder.typ) | +| [`dft-choices`](https://janosh.github.io/diagrams/dft-choices)  [![LaTeX][latex-logo]](assets/dft-choices/dft-choices.tex) [![Typst][typst-logo]](assets/dft-choices/dft-choices.typ) | [`dft-jacobs-ladder`](https://janosh.github.io/diagrams/dft-jacobs-ladder)  [![Typst][typst-logo]](assets/dft-jacobs-ladder/dft-jacobs-ladder.typ) | | ![`dft-choices.png`](assets/dft-choices/dft-choices.png) | ![`dft-jacobs-ladder.png`](assets/dft-jacobs-ladder/dft-jacobs-ladder.png) | | [`dft-mlff-cff-speed-accuracy-transfer`](https://janosh.github.io/diagrams/dft-mlff-cff-speed-accuracy-transfer)  [![LaTeX][latex-logo]](assets/dft-mlff-cff-speed-accuracy-transfer/dft-mlff-cff-speed-accuracy-transfer.tex) [![Typst][typst-logo]](assets/dft-mlff-cff-speed-accuracy-transfer/dft-mlff-cff-speed-accuracy-transfer.typ) | [`diagrams`](https://janosh.github.io/diagrams/diagrams)  [![LaTeX][latex-logo]](assets/diagrams/diagrams.tex) | | ![`dft-mlff-cff-speed-accuracy-transfer.png`](assets/dft-mlff-cff-speed-accuracy-transfer/dft-mlff-cff-speed-accuracy-transfer.png) | ![`diagrams.png`](assets/diagrams/diagrams.png) |