add dft-choices.typ converted from TikZ

add feynman-diagram-propagator-loop.typ converted from TikZ
add rnvp-affine-coupling-layer.typ converted from TikZ (renamed from rnvp.tex)

Author: janosh

.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]

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",
+  )
+})

assets/feynman-diagram-propagator-loop/feynman-diagram-propagator-loop.typ

@@ -0,0 +1,65 @@
+#import "@preview/cetz:0.3.2": canvas, draw
+
+#set page(width: auto, height: auto, margin: 8pt)
+
+#canvas({
+  import draw: line, content, circle, arc
+
+  // Define styles and constants
+  let radius = 1.5
+  let dark-blue = rgb("#4040d9")
+  let arrow-style = (
+    mark: (end: "stealth", fill: dark-blue, scale: .5),
+    stroke: (paint: dark-blue, thickness: 0.75pt),
+  )
+
+  // Draw loop circle
+  circle((0, 0), radius: radius, name: "loop")
+
+  // Add labels for masses/widths
+  content("loop.0%", $m_1^2, gamma_1^2$, anchor: "south", padding: 3pt)
+  content("loop.50%", $m_2^2, gamma_2^2$, anchor: "north", padding: 3pt)
+
+  // Draw momentum arrow on loop
+  arc(
+    (rel: (.23, 0), to: "loop.15%"),
+    radius: 0.85 * radius,
+    start: 140deg,
+    stop: 40deg,
+    ..arrow-style,
+    name: "momentum-arrow",
+  )
+  content(
+    "momentum-arrow.mid",
+    text(fill: dark-blue)[$q_0$],
+    anchor: "north",
+  )
+
+  // Draw external lines
+  let ext-len = 2.2 * radius
+
+  // Left external line
+  circle("loop.25%", radius: 2pt, fill: black, name: "left-vertex")
+  line((-ext-len, 0), "left-vertex", stroke: 1pt, name: "left-line")
+
+  // Right external line
+  circle("loop.75%", radius: 2pt, fill: black, name: "right-vertex")
+  line("right-vertex", (ext-len, 0), stroke: 1pt, name: "right-line")
+
+  // Add momentum arrows on external lines
+  line(
+    (rel: (0.15, 0.15), to: "left-line.start"),
+    (rel: (-0.15, 0.15), to: "left-line.end"),
+    ..arrow-style,
+    name: "left-momentum",
+  )
+  content("left-momentum", text(fill: dark-blue)[$q_0$], anchor: "south", padding: 3pt)
+
+  line(
+    (rel: (0.15, 0.15), to: "right-line.start"),
+    (rel: (-0.15, 0.15), to: "right-line.end"),
+    ..arrow-style,
+    name: "right-momentum",
+  )
+  content("right-momentum", text(fill: dark-blue)[$q_0$], anchor: "south", padding: 3pt)
+})

assets/rnvp/rnvp-hd.png renamed to assets/rnvp-affine-coupling-layer/rnvp-affine-coupling-hd.png

@@ -0,0 +1,135 @@
+#import "@preview/cetz:0.3.2": canvas, draw
+
+#set page(width: auto, height: auto, margin: 8pt)
+
+#canvas({
+  import draw: line, content, rect, circle, hobby
+
+  // Define styles and constants
+  let node-width = 1
+  let node-height = 0.6
+  let horiz-sep = 1.2
+  let vert-sep = 4
+  let arrow-style = (end: "stealth", fill: black, scale: .5)
+  let (orange, blue, teal) = (rgb("#e8c268"), rgb("#63a7e390"), rgb("#008080"))
+
+  // Helper function for boxes
+  let box(pos, text, fill: none, name: none) = {
+    rect(
+      pos,
+      (rel: (node-width, node-height)),
+      fill: fill,
+      stroke: black + 0.3pt,
+      name: name,
+    )
+    content(name, text)
+  }
+
+  // Top row x nodes
+  box((0, 0), $x_1$, fill: blue, name: "x1")
+  box((horiz-sep, 0), $x_2$, fill: blue, name: "x2")
+  box((3 * horiz-sep, 0), $x_d$, fill: blue, name: "xd")
+  content(("x2", 50%, "xd"), text(size: 14pt)[$dots.c$], name: "xdots1")
+
+  // Green boxes with more spacing
+  box((5 * horiz-sep, 0), $x_(d+1)$, fill: orange, name: "xd-plus-1")
+  box((7 * horiz-sep, 0), $x_D$, fill: orange, name: "xD")
+  content(("xd-plus-1", 50%, "xD"), text(size: 14pt)[$dots.c$], name: "xdots2")
+
+  // Bottom row z nodes
+  box((0, -vert-sep), $z_1$, fill: blue, name: "z1")
+  box((horiz-sep, -vert-sep), $z_2$, fill: blue, name: "z2")
+  box((3 * horiz-sep, -vert-sep), $z_d$, fill: blue, name: "zd")
+  content(("z2", 50%, "zd"), text(size: 14pt)[$dots.c$], name: "zdots1")
+
+  // Orange boxes
+  box((5 * horiz-sep, -vert-sep), $z_(d+1)$, fill: orange, name: "zd-plus-1")
+  box((7 * horiz-sep, -vert-sep), $z_D$, fill: orange, name: "zD")
+  content(("zd-plus-1", 50%, "zD"), text(size: 14pt)[$dots.c$], name: "zdots2")
+
+  // Vertical connecting lines
+  line("z1", "x1", mark: arrow-style, name: "line1")
+  line("z2", "x2", mark: arrow-style, name: "line2")
+  line("zd", "xd", mark: arrow-style, name: "lined")
+  line("zd-plus-1", "xd-plus-1", mark: arrow-style, name: "line-d-plus-1")
+  line("zD", "xD", mark: arrow-style, name: "lineD")
+
+  // Scale and translate functions
+  let mid-x = 4 * horiz-sep
+  let mid-y = -vert-sep / 2
+
+  // Function triangles and circles
+  // Draw t triangle with lines
+  content(
+    (4.3 * horiz-sep, 0.4 * -vert-sep),
+    text(fill: white)[t],
+    frame: "circle",
+    name: "t-circle",
+    stroke: none,
+    fill: teal,
+    padding: 2pt,
+  )
+  line(
+    "z1.north-west",
+    "t-circle",
+    "zd.north-east",
+    fill: teal.transparentize(40%),
+    close: true,
+    stroke: none,
+    name: "t-triangle",
+  )
+
+  // Draw s triangle with lines
+  content(
+    (rel: (.6, -.75), to: "t-circle"),
+    text(fill: white, baseline: -1pt)[s],
+    frame: "circle",
+    name: "s-circle",
+    stroke: none,
+    fill: orange,
+    padding: 2pt,
+  )
+  line(
+    "z1.north-west",
+    "s-circle",
+    "zd.north-east",
+    fill: orange.transparentize(30%),
+    close: true,
+    stroke: none,
+    name: "s-triangle",
+  )
+
+  // Operation circles
+  for line-name in ("line-d-plus-1", "lineD") {
+    for (op, (color, label, pos)) in (
+      "odot": (orange, $dot.circle$, "40%"),
+      "oplus": (teal, $plus.circle$, "70%"),
+    ).pairs() {
+      content(
+        line-name + "." + pos,
+        text(fill: white, baseline: -.2pt)[#label],
+        frame: "circle",
+        name: line-name + "-" + op,
+        stroke: none,
+        fill: color,
+        padding: .1pt,
+      )
+    }
+  }
+
+  // Connect s and t to operations
+  for line-name in ("line-d-plus-1", "lineD") {
+    hobby(
+      "s-circle",
+      line-name + "-odot",
+      mark: (..arrow-style, offset: 5pt),
+      stroke: orange + 0.75pt,
+    )
+    hobby(
+      "t-circle",
+      line-name + "-oplus",
+      mark: (..arrow-style, offset: 5pt),
+      stroke: teal + 0.75pt,
+    )
+  }
+})

assets/rnvp/rnvp-white.svg renamed to assets/rnvp-affine-coupling-layer/rnvp-affine-coupling-layer-white.svg

@@ -1,4 +1,4 @@
-title: RNVP
+title: RNVP Affine Coupling Layer
 tags:
   - machine learning
   - generative modeling