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add dft-choices.typ converted from TikZ
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| Original file line number | Diff line number | Diff line change |
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| @@ -0,0 +1,151 @@ | ||
| #import "@preview/cetz:0.3.2": canvas, draw | ||
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| #set page(width: auto, height: auto, margin: 8pt) | ||
| #set text(size: 15pt) | ||
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| #canvas({ | ||
| import draw: line, content, rect | ||
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| // 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 | ||
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| // 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)) | ||
| } | ||
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| // Create main equation nodes | ||
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| 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 | ||
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| 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") | ||
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| node( | ||
| (rel: (1.4 * node-width, 0), to: "plus-1"), | ||
| $v_"ext" (arrow(r))$, | ||
| fill: rgb("#ffb3b3"), | ||
| name: "ext", | ||
| ) // External potential | ||
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| content((rel: (1.4 * node-width, 0), to: "ext"), $+$, name: "plus-2") | ||
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| node( | ||
| (rel: (1.4 * node-width, 0), to: "plus-2"), | ||
| $v_H (arrow(r))$, | ||
| fill: rgb("#ffb3b3"), | ||
| name: "hartree", | ||
| ) // Hartree potential | ||
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| content((rel: (1.4 * node-width, 0), to: "hartree"), $+$, name: "plus-3") | ||
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| node( | ||
| (rel: (1 * node-width, 0), to: "plus-3"), | ||
| $v_"xc"$, | ||
| fill: rgb("#ffb3b3"), | ||
| name: "xc", | ||
| width: .6 * node-width, | ||
| ) // Exchange-correlation | ||
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| content( | ||
| (rel: (1 * node-width, 0.1), to: "xc"), | ||
| scale(350%, $)$), | ||
| name: "rparen", | ||
| padding: 5pt, | ||
| ) // Large closing parenthesis | ||
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| node( | ||
| (rel: (2.4 * node-width, 0), to: "xc"), | ||
| $phi_i (arrow(r))$, | ||
| fill: rgb("#e6e6e6"), | ||
| name: "phi1", | ||
| ) // Wavefunction 1 | ||
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| content((rel: (1.4 * node-width, 0), to: "phi1"), $=$, name: "eq-1") | ||
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| node( | ||
| (rel: (1 * node-width, 0), to: "eq-1"), | ||
| $E_i$, | ||
| fill: rgb("#b3d9ff"), | ||
| name: "energy", | ||
| width: 0.6 * node-width, | ||
| ) // Energy | ||
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| node( | ||
| (rel: (1.9 * node-width, 0), to: "energy"), | ||
| $phi_i (arrow(r))$, | ||
| fill: rgb("#e6e6e6"), | ||
| name: "phi2", | ||
| ) // Wavefunction 2 | ||
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| // 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) | ||
| } | ||
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| // Add comments with arrows | ||
| comment( | ||
| (node-sep, 3), | ||
| [non-rel. Schrödinger equation\ | ||
| or relativistic Dirac equation], | ||
| "kinetic", | ||
| name: "kinetic-comment", | ||
| ) | ||
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| comment( | ||
| (rel: (-2, -3), to: "ext"), | ||
| [pseudopotential\ | ||
| (ultrasoft/PAW/norm-conserving)\ or all-electron], | ||
| "ext", | ||
| name: "ext-comment", | ||
| ) | ||
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| comment( | ||
| (4.9 * node-sep, -3), | ||
| [Hartree potential\ from solving Poisson eq.\ | ||
| or integrating charge density], | ||
| "hartree", | ||
| name: "hartree-comment", | ||
| ) | ||
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| comment( | ||
| (5 * node-sep, 3), | ||
| [LDA or GGA\ or hybrids], | ||
| "xc", | ||
| name: "xc-comment", | ||
| ) | ||
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| 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) | ||
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| comment( | ||
| (rel: (0, -3), to: "energy"), | ||
| [view EVs as mere Lagrange\ multipliers or band structure approx], | ||
| "energy", | ||
| name: "energy-comment", | ||
| ) | ||
| }) |
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