react-cheminfo 0.2.0 → 0.3.0

package/lib/orbital/core/grid.js

@@ -0,0 +1,81 @@
+/**
+ * Sampling a wavefunction onto a dense scalar field for the isosurface renderer.
+ *
+ * The memory order is a hard contract with molstar: `Tensor.Space([nx, ny, nz],
+ * [0, 1, 2])` reads `dataOffset = x·ny·nz + y·nz + z`, so **z varies fastest**.
+ * The loops below are written in exactly that order and
+ * {@link gridIndex} is the single place the arithmetic is spelled out.
+ */
+/**
+ * Sample a wavefunction over a box.
+ * @param evaluate - the wavefunction, cartesian ångström in, amplitude out.
+ * @param box - the region to cover.
+ * @param resolution - samples along the longest edge; the spacing it implies is
+ * used on all three axes, so the voxels stay cubic.
+ * @returns the field, its layout and its single-pass statistics.
+ * @throws {Error} when `resolution` is below 2 or the box has no volume.
+ */
+export function evaluateGrid(evaluate, box, resolution) {
+    if (resolution < 2) {
+        throw new Error('a grid needs at least 2 samples per axis');
+    }
+    const { origin, size } = box;
+    const longestEdge = Math.max(size.x, size.y, size.z);
+    if (!(longestEdge > 0)) {
+        throw new Error('the sampling box must have a non-zero edge');
+    }
+    const spacing = longestEdge / (resolution - 1);
+    const countX = axisCount(size.x, spacing);
+    const countY = axisCount(size.y, spacing);
+    const countZ = axisCount(size.z, spacing);
+    const data = new Float32Array(countX * countY * countZ);
+    let min = Infinity;
+    let max = -Infinity;
+    let sum = 0;
+    let sumSquares = 0;
+    let index = 0;
+    for (let indexX = 0; indexX < countX; indexX++) {
+        const x = origin.x + indexX * spacing;
+        for (let indexY = 0; indexY < countY; indexY++) {
+            const y = origin.y + indexY * spacing;
+            for (let indexZ = 0; indexZ < countZ; indexZ++) {
+                const value = Math.fround(evaluate(x, y, origin.z + indexZ * spacing));
+                data[index++] = value;
+                if (value < min)
+                    min = value;
+                if (value > max)
+                    max = value;
+                sum += value;
+                sumSquares += value * value;
+            }
+        }
+    }
+    const count = data.length;
+    const mean = sum / count;
+    const variance = sumSquares / count - mean * mean;
+    return {
+        data,
+        dimensions: [countX, countY, countZ],
+        origin: { x: origin.x, y: origin.y, z: origin.z },
+        spacing,
+        min,
+        max,
+        mean,
+        sigma: Math.sqrt(Math.max(variance, 0)),
+    };
+}
+/**
+ * Flat offset of a sample, the layout molstar expects.
+ * @param dimensions - `[nx, ny, nz]` of the grid.
+ * @param indexX - sample index along x.
+ * @param indexY - sample index along y.
+ * @param indexZ - sample index along z, the fastest-varying axis.
+ * @returns the index into {@link OrbitalGrid.data}.
+ */
+export function gridIndex(dimensions, indexX, indexY, indexZ) {
+    return (indexX * dimensions[1] + indexY) * dimensions[2] + indexZ;
+}
+function axisCount(edge, spacing) {
+    return Math.max(2, Math.round(edge / spacing) + 1);
+}
+//# sourceMappingURL=grid.js.map

package/lib/orbital/core/grid.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"grid.js","sourceRoot":"","sources":["../../../src/orbital/core/grid.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAsCH;;;;;;;;GAQG;AACH,MAAM,UAAU,YAAY,CAC1B,QAA0B,EAC1B,GAAY,EACZ,UAAkB;IAElB,IAAI,UAAU,GAAG,CAAC,EAAE,CAAC;QACnB,MAAM,IAAI,KAAK,CAAC,0CAA0C,CAAC,CAAC;IAC9D,CAAC;IACD,MAAM,EAAE,MAAM,EAAE,IAAI,EAAE,GAAG,GAAG,CAAC;IAC7B,MAAM,WAAW,GAAG,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,EAAE,IAAI,CAAC,CAAC,CAAC,CAAC;IACrD,IAAI,CAAC,CAAC,WAAW,GAAG,CAAC,CAAC,EAAE,CAAC;QACvB,MAAM,IAAI,KAAK,CAAC,4CAA4C,CAAC,CAAC;IAChE,CAAC;IACD,MAAM,OAAO,GAAG,WAAW,GAAG,CAAC,UAAU,GAAG,CAAC,CAAC,CAAC;IAC/C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,MAAM,GAAG,SAAS,CAAC,IAAI,CAAC,CAAC,EAAE,OAAO,CAAC,CAAC;IAC1C,MAAM,IAAI,GAAG,IAAI,YAAY,CAAC,MAAM,GAAG,MAAM,GAAG,MAAM,CAAC,CAAC;IACxD,IAAI,GAAG,GAAG,QAAQ,CAAC;IACnB,IAAI,GAAG,GAAG,CAAC,QAAQ,CAAC;IACpB,IAAI,GAAG,GAAG,CAAC,CAAC;IACZ,IAAI,UAAU,GAAG,CAAC,CAAC;IACnB,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;QAC/C,MAAM,CAAC,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC;QACtC,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;YAC/C,MAAM,CAAC,GAAG,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC;YACtC,KAAK,IAAI,MAAM,GAAG,CAAC,EAAE,MAAM,GAAG,MAAM,EAAE,MAAM,EAAE,EAAE,CAAC;gBAC/C,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC,QAAQ,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,GAAG,MAAM,GAAG,OAAO,CAAC,CAAC,CAAC;gBACvE,IAAI,CAAC,KAAK,EAAE,CAAC,GAAG,KAAK,CAAC;gBACtB,IAAI,KAAK,GAAG,GAAG;oBAAE,GAAG,GAAG,KAAK,CAAC;gBAC7B,IAAI,KAAK,GAAG,GAAG;oBAAE,GAAG,GAAG,KAAK,CAAC;gBAC7B,GAAG,IAAI,KAAK,CAAC;gBACb,UAAU,IAAI,KAAK,GAAG,KAAK,CAAC;YAC9B,CAAC;QACH,CAAC;IACH,CAAC;IACD,MAAM,KAAK,GAAG,IAAI,CAAC,MAAM,CAAC;IAC1B,MAAM,IAAI,GAAG,GAAG,GAAG,KAAK,CAAC;IACzB,MAAM,QAAQ,GAAG,UAAU,GAAG,KAAK,GAAG,IAAI,GAAG,IAAI,CAAC;IAClD,OAAO;QACL,IAAI;QACJ,UAAU,EAAE,CAAC,MAAM,EAAE,MAAM,EAAE,MAAM,CAAC;QACpC,MAAM,EAAE,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE,CAAC,EAAE,MAAM,CAAC,CAAC,EAAE;QACjD,OAAO;QACP,GAAG;QACH,GAAG;QACH,IAAI;QACJ,KAAK,EAAE,IAAI,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,QAAQ,EAAE,CAAC,CAAC,CAAC;KACxC,CAAC;AACJ,CAAC;AAED;;;;;;;GAOG;AACH,MAAM,UAAU,SAAS,CACvB,UAAoC,EACpC,MAAc,EACd,MAAc,EACd,MAAc;IAEd,OAAO,CAAC,MAAM,GAAG,UAAU,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC,GAAG,UAAU,CAAC,CAAC,CAAC,GAAG,MAAM,CAAC;AACpE,CAAC;AAED,SAAS,SAAS,CAAC,IAAY,EAAE,OAAe;IAC9C,OAAO,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,IAAI,CAAC,KAAK,CAAC,IAAI,GAAG,OAAO,CAAC,GAAG,CAAC,CAAC,CAAC;AACrD,CAAC"}

package/lib/orbital/core/hydrogenic.d.ts

@@ -0,0 +1,99 @@
+/**
+ * Hydrogen-like atomic orbitals: the exact one-electron solutions, scaled to an
+ * element by an effective nuclear charge.
+ *
+ * `R(r) = N (2Zr/na₀)^ℓ e^(−Zr/na₀) L^(2ℓ+1)_(n−ℓ−1)(2Zr/na₀)`
+ *
+ * The associated Laguerre polynomial is the whole point. The Slater orbital a
+ * hybridisation model uses is `r^(n−1) e^(−ζr)`, which is **nodeless**: it draws
+ * a 2s exactly like a 1s, only fatter. That is fine for a hybrid lobe, where
+ * only the outer contour is ever seen, and wrong for a picture whose subject is
+ * what an orbital looks like — `n − ℓ − 1` radial nodes and ℓ angular ones is
+ * the first thing a student is asked to count.
+ *
+ * Amplitudes are in Å^(-3/2) and distances in ångström, like everything else
+ * here, so `∫|ψ|² dV` over a grid measured in ångström is 1.
+ */
+/** Which hydrogen-like orbital, and how strongly it is bound. */
+export interface HydrogenicParameters {
+    /** Principal quantum number, 1 and up. */
+    n: number;
+    /** Angular momentum quantum number, 0 to n − 1. */
+    l: number;
+    /** Effective nuclear charge, in units of the elementary charge. */
+    charge: number;
+}
+/**
+ * Radial nodes: spheres on which the wavefunction vanishes and changes sign.
+ * @param parameters - Which orbital.
+ * @returns `n − ℓ − 1`.
+ */
+export declare function radialNodeCount(parameters: HydrogenicParameters): number;
+/**
+ * Mean distance of the electron from the nucleus,
+ * `⟨r⟩ = a₀(3n² − ℓ(ℓ+1)) / 2Z`.
+ * @param parameters - Which orbital.
+ * @returns The expectation value in ångström.
+ */
+export declare function meanRadius(parameters: HydrogenicParameters): number;
+/**
+ * Orbital energy in the hydrogen-like model, `E = −13.6 Z²/n²` eV.
+ * @param parameters - Which orbital.
+ * @returns The energy in electronvolts, always negative.
+ */
+export declare function orbitalEnergy(parameters: HydrogenicParameters): number;
+/**
+ * Build the radial function `R(r)`, with every constant hoisted out so a grid
+ * sweep pays for the exponential and the polynomial only.
+ * @param parameters - Which orbital.
+ * @returns A function taking a distance in ångström and returning Å^(-3/2).
+ * @throws {Error} When the quantum numbers are not a real orbital, i.e. `n < 1` or
+ * `ℓ` outside `0 … n − 1`, or when the charge is not positive.
+ */
+export declare function createRadialFunction(parameters: HydrogenicParameters): (distance: number) => number;
+/**
+ * Evaluate the radial function once.
+ * @param parameters - Which orbital.
+ * @param distance - Distance from the nucleus, ångström.
+ * @returns The radial amplitude, Å^(-3/2).
+ */
+export declare function radialAmplitude(parameters: HydrogenicParameters, distance: number): number;
+/**
+ * Where the radial nodes actually are.
+ *
+ * The `n − ℓ − 1` roots are bracketed by scanning outwards and then bisected,
+ * rather than solved for, because the Laguerre roots have no closed form past
+ * the quadratic and a bisection on a function we already evaluate cannot drift
+ * out of step with what is drawn.
+ * @param parameters - Which orbital.
+ * @param limit - Distance to search out to, ångström. Defaults to a box that
+ * comfortably holds the outermost node.
+ * @returns The node radii in ångström, ascending; empty for a nodeless orbital.
+ */
+export declare function radialNodeRadii(parameters: HydrogenicParameters, limit?: number): number[];
+/**
+ * Smallest sphere holding a given share of the electron.
+ *
+ * Used to size the sampling box: too small clips the orbital at a face, too
+ * large wastes the grid on empty space, and both are visible on screen.
+ * @param parameters - Which orbital.
+ * @param fraction - Share of `∫ r²R² dr` to enclose, between 0 and 1.
+ * @returns The radius in ångström.
+ * @throws {Error} When `fraction` is outside `(0, 1)`.
+ */
+export declare function enclosingRadius(parameters: HydrogenicParameters, fraction: number): number;
+/**
+ * Sample the radial distribution `P(r) = r²R(r)²` — the curve whose zeroes are
+ * the radial nodes and whose area is the electron.
+ * @param parameters - Which orbital.
+ * @param limit - Distance to sample out to, ångström.
+ * @param count - Number of samples, at least 2.
+ * @returns Distances and the amplitude `R`, plus `P`, at each of them.
+ * @throws {Error} When `count` is below 2.
+ */
+export declare function radialProfile(parameters: HydrogenicParameters, limit: number, count: number): {
+    distances: Float64Array;
+    amplitude: Float64Array;
+    density: Float64Array;
+};
+//# sourceMappingURL=hydrogenic.d.ts.map

package/lib/orbital/core/hydrogenic.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"hydrogenic.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/hydrogenic.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;GAeG;AAUH,iEAAiE;AACjE,MAAM,WAAW,oBAAoB;IACnC,0CAA0C;IAC1C,CAAC,EAAE,MAAM,CAAC;IACV,mDAAmD;IACnD,CAAC,EAAE,MAAM,CAAC;IACV,mEAAmE;IACnE,MAAM,EAAE,MAAM,CAAC;CAChB;AAED;;;;GAIG;AACH,wBAAgB,eAAe,CAAC,UAAU,EAAE,oBAAoB,GAAG,MAAM,CAExE;AAED;;;;;GAKG;AACH,wBAAgB,UAAU,CAAC,UAAU,EAAE,oBAAoB,GAAG,MAAM,CAMnE;AAED;;;;GAIG;AACH,wBAAgB,aAAa,CAAC,UAAU,EAAE,oBAAoB,GAAG,MAAM,CAGtE;AAED;;;;;;;GAOG;AACH,wBAAgB,oBAAoB,CAClC,UAAU,EAAE,oBAAoB,GAC/B,CAAC,QAAQ,EAAE,MAAM,KAAK,MAAM,CAwB9B;AAED;;;;;GAKG;AACH,wBAAgB,eAAe,CAC7B,UAAU,EAAE,oBAAoB,EAChC,QAAQ,EAAE,MAAM,GACf,MAAM,CAER;AAED;;;;;;;;;;;GAWG;AACH,wBAAgB,eAAe,CAC7B,UAAU,EAAE,oBAAoB,EAChC,KAAK,SAA6B,GACjC,MAAM,EAAE,CAmBV;AAED;;;;;;;;;GASG;AACH,wBAAgB,eAAe,CAC7B,UAAU,EAAE,oBAAoB,EAChC,QAAQ,EAAE,MAAM,GACf,MAAM,CA0BR;AAED;;;;;;;;GAQG;AACH,wBAAgB,aAAa,CAC3B,UAAU,EAAE,oBAAoB,EAChC,KAAK,EAAE,MAAM,EACb,KAAK,EAAE,MAAM,GACZ;IAAE,SAAS,EAAE,YAAY,CAAC;IAAC,SAAS,EAAE,YAAY,CAAC;IAAC,OAAO,EAAE,YAAY,CAAA;CAAE,CAc7E"}

package/lib/orbital/core/hydrogenic.js

@@ -0,0 +1,181 @@
+/**
+ * Hydrogen-like atomic orbitals: the exact one-electron solutions, scaled to an
+ * element by an effective nuclear charge.
+ *
+ * `R(r) = N (2Zr/na₀)^ℓ e^(−Zr/na₀) L^(2ℓ+1)_(n−ℓ−1)(2Zr/na₀)`
+ *
+ * The associated Laguerre polynomial is the whole point. The Slater orbital a
+ * hybridisation model uses is `r^(n−1) e^(−ζr)`, which is **nodeless**: it draws
+ * a 2s exactly like a 1s, only fatter. That is fine for a hybrid lobe, where
+ * only the outer contour is ever seen, and wrong for a picture whose subject is
+ * what an orbital looks like — `n − ℓ − 1` radial nodes and ℓ angular ones is
+ * the first thing a student is asked to count.
+ *
+ * Amplitudes are in Å^(-3/2) and distances in ångström, like everything else
+ * here, so `∫|ψ|² dV` over a grid measured in ångström is 1.
+ */
+import { BOHR_IN_ANGSTROM, RYDBERG_ELECTRONVOLTS } from "./constants.js";
+import { assertQuantumNumbers, bisectRoot, factorial, laguerre, } from "./numerics.js";
+/**
+ * Radial nodes: spheres on which the wavefunction vanishes and changes sign.
+ * @param parameters - Which orbital.
+ * @returns `n − ℓ − 1`.
+ */
+export function radialNodeCount(parameters) {
+    return parameters.n - parameters.l - 1;
+}
+/**
+ * Mean distance of the electron from the nucleus,
+ * `⟨r⟩ = a₀(3n² − ℓ(ℓ+1)) / 2Z`.
+ * @param parameters - Which orbital.
+ * @returns The expectation value in ångström.
+ */
+export function meanRadius(parameters) {
+    const { n, l, charge } = parameters;
+    return ((BOHR_IN_ANGSTROM * (3 * n * n - l * (l + 1))) /
+        (2 * Math.max(charge, 1e-6)));
+}
+/**
+ * Orbital energy in the hydrogen-like model, `E = −13.6 Z²/n²` eV.
+ * @param parameters - Which orbital.
+ * @returns The energy in electronvolts, always negative.
+ */
+export function orbitalEnergy(parameters) {
+    const { n, charge } = parameters;
+    return (-RYDBERG_ELECTRONVOLTS * charge * charge) / (n * n);
+}
+/**
+ * Build the radial function `R(r)`, with every constant hoisted out so a grid
+ * sweep pays for the exponential and the polynomial only.
+ * @param parameters - Which orbital.
+ * @returns A function taking a distance in ångström and returning Å^(-3/2).
+ * @throws {Error} When the quantum numbers are not a real orbital, i.e. `n < 1` or
+ * `ℓ` outside `0 … n − 1`, or when the charge is not positive.
+ */
+export function createRadialFunction(parameters) {
+    const { n, l, charge } = parameters;
+    assertQuantumNumbers(n, l);
+    if (!(charge > 0)) {
+        throw new RangeError(`the effective charge must be positive, got ${charge}`);
+    }
+    const degree = n - l - 1;
+    const alpha = 2 * l + 1;
+    // ρ = 2Zr/(n a₀), with r in ångström, so a₀ appears once here and never again.
+    const rho = (2 * charge) / (n * BOHR_IN_ANGSTROM);
+    const normalisation = Math.sqrt(rho * rho * rho * (factorial(degree) / (2 * n * factorial(n + l))));
+    return (distance) => {
+        const scaled = rho * distance;
+        return (normalisation *
+            scaled ** l *
+            Math.exp(-scaled / 2) *
+            laguerre(degree, alpha, scaled));
+    };
+}
+/**
+ * Evaluate the radial function once.
+ * @param parameters - Which orbital.
+ * @param distance - Distance from the nucleus, ångström.
+ * @returns The radial amplitude, Å^(-3/2).
+ */
+export function radialAmplitude(parameters, distance) {
+    return createRadialFunction(parameters)(distance);
+}
+/**
+ * Where the radial nodes actually are.
+ *
+ * The `n − ℓ − 1` roots are bracketed by scanning outwards and then bisected,
+ * rather than solved for, because the Laguerre roots have no closed form past
+ * the quadratic and a bisection on a function we already evaluate cannot drift
+ * out of step with what is drawn.
+ * @param parameters - Which orbital.
+ * @param limit - Distance to search out to, ångström. Defaults to a box that
+ * comfortably holds the outermost node.
+ * @returns The node radii in ångström, ascending; empty for a nodeless orbital.
+ */
+export function radialNodeRadii(parameters, limit = meanRadius(parameters) * 3) {
+    const expected = radialNodeCount(parameters);
+    if (expected === 0)
+        return [];
+    const radial = createRadialFunction(parameters);
+    const radii = [];
+    const steps = 4000;
+    let previousDistance = 1e-6;
+    let previous = radial(previousDistance);
+    for (let step = 1; step <= steps; step++) {
+        const distance = (limit * step) / steps;
+        const value = radial(distance);
+        if (previous === 0 || previous < 0 !== value < 0) {
+            radii.push(bisectRoot(radial, previousDistance, distance));
+            if (radii.length === expected)
+                break;
+        }
+        previousDistance = distance;
+        previous = value;
+    }
+    return radii;
+}
+/**
+ * Smallest sphere holding a given share of the electron.
+ *
+ * Used to size the sampling box: too small clips the orbital at a face, too
+ * large wastes the grid on empty space, and both are visible on screen.
+ * @param parameters - Which orbital.
+ * @param fraction - Share of `∫ r²R² dr` to enclose, between 0 and 1.
+ * @returns The radius in ångström.
+ * @throws {Error} When `fraction` is outside `(0, 1)`.
+ */
+export function enclosingRadius(parameters, fraction) {
+    if (!(fraction > 0) || fraction >= 1) {
+        throw new RangeError(`the enclosed fraction must be in (0, 1)`);
+    }
+    const radial = createRadialFunction(parameters);
+    // The tail decays as e^(−2Zr/n a₀); ten mean radii is far past every node.
+    const limit = meanRadius(parameters) * 10;
+    const steps = 4000;
+    const step = limit / steps;
+    const weights = new Float64Array(steps + 1);
+    let total = 0;
+    for (let index = 0; index <= steps; index++) {
+        const distance = index * step;
+        const value = radial(distance);
+        const weight = value * value * distance * distance;
+        weights[index] = weight;
+        total += weight;
+    }
+    if (total === 0)
+        return limit;
+    let running = 0;
+    const target = total * fraction;
+    for (let index = 0; index <= steps; index++) {
+        running += weights[index];
+        if (running >= target)
+            return index * step;
+    }
+    return limit;
+}
+/**
+ * Sample the radial distribution `P(r) = r²R(r)²` — the curve whose zeroes are
+ * the radial nodes and whose area is the electron.
+ * @param parameters - Which orbital.
+ * @param limit - Distance to sample out to, ångström.
+ * @param count - Number of samples, at least 2.
+ * @returns Distances and the amplitude `R`, plus `P`, at each of them.
+ * @throws {Error} When `count` is below 2.
+ */
+export function radialProfile(parameters, limit, count) {
+    if (count < 2)
+        throw new RangeError('a radial profile needs 2 samples');
+    const radial = createRadialFunction(parameters);
+    const distances = new Float64Array(count);
+    const amplitude = new Float64Array(count);
+    const density = new Float64Array(count);
+    for (let index = 0; index < count; index++) {
+        const distance = (limit * index) / (count - 1);
+        const value = radial(distance);
+        distances[index] = distance;
+        amplitude[index] = value;
+        density[index] = value * value * distance * distance;
+    }
+    return { distances, amplitude, density };
+}
+//# sourceMappingURL=hydrogenic.js.map

package/lib/orbital/core/hydrogenic.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"hydrogenic.js","sourceRoot":"","sources":["../../../src/orbital/core/hydrogenic.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;;GAeG;AAEH,OAAO,EAAE,gBAAgB,EAAE,qBAAqB,EAAE,MAAM,gBAAgB,CAAC;AACzE,OAAO,EACL,oBAAoB,EACpB,UAAU,EACV,SAAS,EACT,QAAQ,GACT,MAAM,eAAe,CAAC;AAYvB;;;;GAIG;AACH,MAAM,UAAU,eAAe,CAAC,UAAgC;IAC9D,OAAO,UAAU,CAAC,CAAC,GAAG,UAAU,CAAC,CAAC,GAAG,CAAC,CAAC;AACzC,CAAC;AAED;;;;;GAKG;AACH,MAAM,UAAU,UAAU,CAAC,UAAgC;IACzD,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IACpC,OAAO,CACL,CAAC,gBAAgB,GAAG,CAAC,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC;QAC9C,CAAC,CAAC,GAAG,IAAI,CAAC,GAAG,CAAC,MAAM,EAAE,IAAI,CAAC,CAAC,CAC7B,CAAC;AACJ,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,aAAa,CAAC,UAAgC;IAC5D,MAAM,EAAE,CAAC,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IACjC,OAAO,CAAC,CAAC,qBAAqB,GAAG,MAAM,GAAG,MAAM,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC;AAC9D,CAAC;AAED;;;;;;;GAOG;AACH,MAAM,UAAU,oBAAoB,CAClC,UAAgC;IAEhC,MAAM,EAAE,CAAC,EAAE,CAAC,EAAE,MAAM,EAAE,GAAG,UAAU,CAAC;IACpC,oBAAoB,CAAC,CAAC,EAAE,CAAC,CAAC,CAAC;IAC3B,IAAI,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC,EAAE,CAAC;QAClB,MAAM,IAAI,UAAU,CAClB,8CAA8C,MAAM,EAAE,CACvD,CAAC;IACJ,CAAC;IACD,MAAM,MAAM,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACzB,MAAM,KAAK,GAAG,CAAC,GAAG,CAAC,GAAG,CAAC,CAAC;IACxB,+EAA+E;IAC/E,MAAM,GAAG,GAAG,CAAC,CAAC,GAAG,MAAM,CAAC,GAAG,CAAC,CAAC,GAAG,gBAAgB,CAAC,CAAC;IAClD,MAAM,aAAa,GAAG,IAAI,CAAC,IAAI,CAC7B,GAAG,GAAG,GAAG,GAAG,GAAG,GAAG,CAAC,SAAS,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC,GAAG,CAAC,GAAG,SAAS,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CACnE,CAAC;IACF,OAAO,CAAC,QAAQ,EAAE,EAAE;QAClB,MAAM,MAAM,GAAG,GAAG,GAAG,QAAQ,CAAC;QAC9B,OAAO,CACL,aAAa;YACb,MAAM,IAAI,CAAC;YACX,IAAI,CAAC,GAAG,CAAC,CAAC,MAAM,GAAG,CAAC,CAAC;YACrB,QAAQ,CAAC,MAAM,EAAE,KAAK,EAAE,MAAM,CAAC,CAChC,CAAC;IACJ,CAAC,CAAC;AACJ,CAAC;AAED;;;;;GAKG;AACH,MAAM,UAAU,eAAe,CAC7B,UAAgC,EAChC,QAAgB;IAEhB,OAAO,oBAAoB,CAAC,UAAU,CAAC,CAAC,QAAQ,CAAC,CAAC;AACpD,CAAC;AAED;;;;;;;;;;;GAWG;AACH,MAAM,UAAU,eAAe,CAC7B,UAAgC,EAChC,KAAK,GAAG,UAAU,CAAC,UAAU,CAAC,GAAG,CAAC;IAElC,MAAM,QAAQ,GAAG,eAAe,CAAC,UAAU,CAAC,CAAC;IAC7C,IAAI,QAAQ,KAAK,CAAC;QAAE,OAAO,EAAE,CAAC;IAC9B,MAAM,MAAM,GAAG,oBAAoB,CAAC,UAAU,CAAC,CAAC;IAChD,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,MAAM,KAAK,GAAG,IAAI,CAAC;IACnB,IAAI,gBAAgB,GAAG,IAAI,CAAC;IAC5B,IAAI,QAAQ,GAAG,MAAM,CAAC,gBAAgB,CAAC,CAAC;IACxC,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,IAAI,KAAK,EAAE,IAAI,EAAE,EAAE,CAAC;QACzC,MAAM,QAAQ,GAAG,CAAC,KAAK,GAAG,IAAI,CAAC,GAAG,KAAK,CAAC;QACxC,MAAM,KAAK,GAAG,MAAM,CAAC,QAAQ,CAAC,CAAC;QAC/B,IAAI,QAAQ,KAAK,CAAC,IAAI,QAAQ,GAAG,CAAC,KAAK,KAAK,GAAG,CAAC,EAAE,CAAC;YACjD,KAAK,CAAC,IAAI,CAAC,UAAU,CAAC,MAAM,EAAE,gBAAgB,EAAE,QAAQ,CAAC,CAAC,CAAC;YAC3D,IAAI,KAAK,CAAC,MAAM,KAAK,QAAQ;gBAAE,MAAM;QACvC,CAAC;QACD,gBAAgB,GAAG,QAAQ,CAAC;QAC5B,QAAQ,GAAG,KAAK,CAAC;IACnB,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED;;;;;;;;;GASG;AACH,MAAM,UAAU,eAAe,CAC7B,UAAgC,EAChC,QAAgB;IAEhB,IAAI,CAAC,CAAC,QAAQ,GAAG,CAAC,CAAC,IAAI,QAAQ,IAAI,CAAC,EAAE,CAAC;QACrC,MAAM,IAAI,UAAU,CAAC,yCAAyC,CAAC,CAAC;IAClE,CAAC;IACD,MAAM,MAAM,GAAG,oBAAoB,CAAC,UAAU,CAAC,CAAC;IAChD,2EAA2E;IAC3E,MAAM,KAAK,GAAG,UAAU,CAAC,UAAU,CAAC,GAAG,EAAE,CAAC;IAC1C,MAAM,KAAK,GAAG,IAAI,CAAC;IACnB,MAAM,IAAI,GAAG,KAAK,GAAG,KAAK,CAAC;IAC3B,MAAM,OAAO,GAAG,IAAI,YAAY,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;IAC5C,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,IAAI,KAAK,EAAE,KAAK,EAAE,EAAE,CAAC;QAC5C,MAAM,QAAQ,GAAG,KAAK,GAAG,IAAI,CAAC;QAC9B,MAAM,KAAK,GAAG,MAAM,CAAC,QAAQ,CAAC,CAAC;QAC/B,MAAM,MAAM,GAAG,KAAK,GAAG,KAAK,GAAG,QAAQ,GAAG,QAAQ,CAAC;QACnD,OAAO,CAAC,KAAK,CAAC,GAAG,MAAM,CAAC;QACxB,KAAK,IAAI,MAAM,CAAC;IAClB,CAAC;IACD,IAAI,KAAK,KAAK,CAAC;QAAE,OAAO,KAAK,CAAC;IAC9B,IAAI,OAAO,GAAG,CAAC,CAAC;IAChB,MAAM,MAAM,GAAG,KAAK,GAAG,QAAQ,CAAC;IAChC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,IAAI,KAAK,EAAE,KAAK,EAAE,EAAE,CAAC;QAC5C,OAAO,IAAI,OAAO,CAAC,KAAK,CAAW,CAAC;QACpC,IAAI,OAAO,IAAI,MAAM;YAAE,OAAO,KAAK,GAAG,IAAI,CAAC;IAC7C,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED;;;;;;;;GAQG;AACH,MAAM,UAAU,aAAa,CAC3B,UAAgC,EAChC,KAAa,EACb,KAAa;IAEb,IAAI,KAAK,GAAG,CAAC;QAAE,MAAM,IAAI,UAAU,CAAC,kCAAkC,CAAC,CAAC;IACxE,MAAM,MAAM,GAAG,oBAAoB,CAAC,UAAU,CAAC,CAAC;IAChD,MAAM,SAAS,GAAG,IAAI,YAAY,CAAC,KAAK,CAAC,CAAC;IAC1C,MAAM,SAAS,GAAG,IAAI,YAAY,CAAC,KAAK,CAAC,CAAC;IAC1C,MAAM,OAAO,GAAG,IAAI,YAAY,CAAC,KAAK,CAAC,CAAC;IACxC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,KAAK,EAAE,KAAK,EAAE,EAAE,CAAC;QAC3C,MAAM,QAAQ,GAAG,CAAC,KAAK,GAAG,KAAK,CAAC,GAAG,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;QAC/C,MAAM,KAAK,GAAG,MAAM,CAAC,QAAQ,CAAC,CAAC;QAC/B,SAAS,CAAC,KAAK,CAAC,GAAG,QAAQ,CAAC;QAC5B,SAAS,CAAC,KAAK,CAAC,GAAG,KAAK,CAAC;QACzB,OAAO,CAAC,KAAK,CAAC,GAAG,KAAK,GAAG,KAAK,GAAG,QAAQ,GAAG,QAAQ,CAAC;IACvD,CAAC;IACD,OAAO,EAAE,SAAS,EAAE,SAAS,EAAE,OAAO,EAAE,CAAC;AAC3C,CAAC"}

package/lib/orbital/core/index.d.ts

@@ -0,0 +1,22 @@
+export type { AtomicGridOptions } from './atomicGrid.ts';
+export { atomicGridBox, createAtomicOrbitalEvaluator, sampleAtomicOrbital, } from './atomicGrid.ts';
+export type { AtomicOrbital, AtomicOrbitalOptions } from './atomicOrbitals.ts';
+export { atomicOrbitalsOf, defaultOrbitalId, findAtomicOrbital, hydrogenicParametersOf, orbitalId, } from './atomicOrbitals.ts';
+export type { Vec3 } from './constants.ts';
+export { BOHR_IN_ANGSTROM, ENCLOSED_WEIGHT, RYDBERG_ELECTRONVOLTS, } from './constants.ts';
+export type { Subshell, SubshellOccupancy } from './electronConfiguration.ts';
+export { ELEMENT_ANOMALIES, HIGHEST_ATOMIC_NUMBER, MADELUNG_ORDER, NOBLE_GASES, assertAtomicNumber, aufbauConfigurationOf, configurationOf, coreAtomicNumber, formatConfiguration, formatOccupancy, isAnomalous, subshellCapacity, subshellLabel, superscript, } from './electronConfiguration.ts';
+export type { GridBox, OrbitalEvaluator, OrbitalGrid } from './grid.ts';
+export { evaluateGrid, gridIndex } from './grid.ts';
+export type { HydrogenicParameters } from './hydrogenic.ts';
+export { createRadialFunction, enclosingRadius, meanRadius, orbitalEnergy, radialAmplitude, radialNodeCount, radialNodeRadii, radialProfile, } from './hydrogenic.ts';
+export { hundDistribution, outermostShell, withoutOutermostElectron, } from './occupancy.ts';
+export type { PhasePalette, PhasePaletteId } from './palette.ts';
+export { DEFAULT_PHASE_PALETTE_ID, PHASE_PALETTES } from './palette.ts';
+export type { RealHarmonic } from './realHarmonics.ts';
+export { REAL_HARMONICS, SUBSHELL_LETTERS, harmonicsOf, subshellLetter, } from './realHarmonics.ts';
+export type { AtomicSampleRequest, AtomicSampleResult, AtomicSampler, } from './sample.ts';
+export { runAtomicSample, sampleInProcess } from './sample.ts';
+export type { Screening } from './screening.ts';
+export { groupRank, slaterScreening } from './screening.ts';
+//# sourceMappingURL=index.d.ts.map

package/lib/orbital/core/index.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"index.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AAAA,YAAY,EAAE,iBAAiB,EAAE,MAAM,iBAAiB,CAAC;AACzD,OAAO,EACL,aAAa,EACb,4BAA4B,EAC5B,mBAAmB,GACpB,MAAM,iBAAiB,CAAC;AACzB,YAAY,EAAE,aAAa,EAAE,oBAAoB,EAAE,MAAM,qBAAqB,CAAC;AAC/E,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,EACtB,SAAS,GACV,MAAM,qBAAqB,CAAC;AAC7B,YAAY,EAAE,IAAI,EAAE,MAAM,gBAAgB,CAAC;AAC3C,OAAO,EACL,gBAAgB,EAChB,eAAe,EACf,qBAAqB,GACtB,MAAM,gBAAgB,CAAC;AACxB,YAAY,EAAE,QAAQ,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAC9E,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,kBAAkB,EAClB,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,EACb,WAAW,GACZ,MAAM,4BAA4B,CAAC;AACpC,YAAY,EAAE,OAAO,EAAE,gBAAgB,EAAE,WAAW,EAAE,MAAM,WAAW,CAAC;AACxE,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AACpD,YAAY,EAAE,oBAAoB,EAAE,MAAM,iBAAiB,CAAC;AAC5D,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AACxB,YAAY,EAAE,YAAY,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACjE,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AACxE,YAAY,EAAE,YAAY,EAAE,MAAM,oBAAoB,CAAC;AACvD,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAC5B,YAAY,EACV,mBAAmB,EACnB,kBAAkB,EAClB,aAAa,GACd,MAAM,aAAa,CAAC;AACrB,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAC/D,YAAY,EAAE,SAAS,EAAE,MAAM,gBAAgB,CAAC;AAChD,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}

package/lib/orbital/core/index.js

@@ -0,0 +1,12 @@
+export { atomicGridBox, createAtomicOrbitalEvaluator, sampleAtomicOrbital, } from "./atomicGrid.js";
+export { atomicOrbitalsOf, defaultOrbitalId, findAtomicOrbital, hydrogenicParametersOf, orbitalId, } from "./atomicOrbitals.js";
+export { BOHR_IN_ANGSTROM, ENCLOSED_WEIGHT, RYDBERG_ELECTRONVOLTS, } from "./constants.js";
+export { ELEMENT_ANOMALIES, HIGHEST_ATOMIC_NUMBER, MADELUNG_ORDER, NOBLE_GASES, assertAtomicNumber, aufbauConfigurationOf, configurationOf, coreAtomicNumber, formatConfiguration, formatOccupancy, isAnomalous, subshellCapacity, subshellLabel, superscript, } from "./electronConfiguration.js";
+export { evaluateGrid, gridIndex } from "./grid.js";
+export { createRadialFunction, enclosingRadius, meanRadius, orbitalEnergy, radialAmplitude, radialNodeCount, radialNodeRadii, radialProfile, } from "./hydrogenic.js";
+export { hundDistribution, outermostShell, withoutOutermostElectron, } from "./occupancy.js";
+export { DEFAULT_PHASE_PALETTE_ID, PHASE_PALETTES } from "./palette.js";
+export { REAL_HARMONICS, SUBSHELL_LETTERS, harmonicsOf, subshellLetter, } from "./realHarmonics.js";
+export { runAtomicSample, sampleInProcess } from "./sample.js";
+export { groupRank, slaterScreening } from "./screening.js";
+//# sourceMappingURL=index.js.map

package/lib/orbital/core/index.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"index.js","sourceRoot":"","sources":["../../../src/orbital/core/index.ts"],"names":[],"mappings":"AACA,OAAO,EACL,aAAa,EACb,4BAA4B,EAC5B,mBAAmB,GACpB,MAAM,iBAAiB,CAAC;AAEzB,OAAO,EACL,gBAAgB,EAChB,gBAAgB,EAChB,iBAAiB,EACjB,sBAAsB,EACtB,SAAS,GACV,MAAM,qBAAqB,CAAC;AAE7B,OAAO,EACL,gBAAgB,EAChB,eAAe,EACf,qBAAqB,GACtB,MAAM,gBAAgB,CAAC;AAExB,OAAO,EACL,iBAAiB,EACjB,qBAAqB,EACrB,cAAc,EACd,WAAW,EACX,kBAAkB,EAClB,qBAAqB,EACrB,eAAe,EACf,gBAAgB,EAChB,mBAAmB,EACnB,eAAe,EACf,WAAW,EACX,gBAAgB,EAChB,aAAa,EACb,WAAW,GACZ,MAAM,4BAA4B,CAAC;AAEpC,OAAO,EAAE,YAAY,EAAE,SAAS,EAAE,MAAM,WAAW,CAAC;AAEpD,OAAO,EACL,oBAAoB,EACpB,eAAe,EACf,UAAU,EACV,aAAa,EACb,eAAe,EACf,eAAe,EACf,eAAe,EACf,aAAa,GACd,MAAM,iBAAiB,CAAC;AACzB,OAAO,EACL,gBAAgB,EAChB,cAAc,EACd,wBAAwB,GACzB,MAAM,gBAAgB,CAAC;AAExB,OAAO,EAAE,wBAAwB,EAAE,cAAc,EAAE,MAAM,cAAc,CAAC;AAExE,OAAO,EACL,cAAc,EACd,gBAAgB,EAChB,WAAW,EACX,cAAc,GACf,MAAM,oBAAoB,CAAC;AAM5B,OAAO,EAAE,eAAe,EAAE,eAAe,EAAE,MAAM,aAAa,CAAC;AAE/D,OAAO,EAAE,SAAS,EAAE,eAAe,EAAE,MAAM,gBAAgB,CAAC"}

package/lib/orbital/core/numerics.d.ts

@@ -0,0 +1,39 @@
+/**
+ * The numerical machinery the radial functions are built on.
+ *
+ * Kept apart from `hydrogenic.ts` so that file reads as the physics it is —
+ * `R(r)`, `⟨r⟩`, the nodes, the enclosing sphere — with none of it buried under
+ * a polynomial recurrence and a bisection.
+ */
+/**
+ * The generalised Laguerre polynomial `L^α_k(x)`, by its three-term recurrence.
+ *
+ * The closed form overflows well before `n = 7`; `k` is at most 6 here.
+ * @param degree - Degree `k` of the polynomial.
+ * @param alpha - Order `α` of the polynomial.
+ * @param x - Where to evaluate it.
+ * @returns The value of the polynomial.
+ */
+export declare function laguerre(degree: number, alpha: number, x: number): number;
+/**
+ * The root of a function inside a bracket it already changes sign over.
+ * @param radial - The function to find a zero of.
+ * @param low - Lower end of the bracket.
+ * @param high - Upper end.
+ * @returns The root, to about a picometre.
+ */
+export declare function bisectRoot(radial: (distance: number) => number, low: number, high: number): number;
+/**
+ * Reject quantum numbers that are not a real orbital.
+ * @param n - Principal quantum number.
+ * @param l - Angular momentum quantum number.
+ * @throws {RangeError} When `n < 1`, or ℓ is outside `0 … n − 1`.
+ */
+export declare function assertQuantumNumbers(n: number, l: number): void;
+/**
+ * The factorial of a small non-negative integer.
+ * @param value - The integer.
+ * @returns Its factorial.
+ */
+export declare function factorial(value: number): number;
+//# sourceMappingURL=numerics.d.ts.map

package/lib/orbital/core/numerics.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"numerics.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/numerics.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH;;;;;;;;GAQG;AACH,wBAAgB,QAAQ,CAAC,MAAM,EAAE,MAAM,EAAE,KAAK,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,GAAG,MAAM,CAYzE;AAED;;;;;;GAMG;AACH,wBAAgB,UAAU,CACxB,MAAM,EAAE,CAAC,QAAQ,EAAE,MAAM,KAAK,MAAM,EACpC,GAAG,EAAE,MAAM,EACX,IAAI,EAAE,MAAM,GACX,MAAM,CAUR;AAED;;;;;GAKG;AACH,wBAAgB,oBAAoB,CAAC,CAAC,EAAE,MAAM,EAAE,CAAC,EAAE,MAAM,GAAG,IAAI,CAO/D;AAED;;;;GAIG;AACH,wBAAgB,SAAS,CAAC,KAAK,EAAE,MAAM,GAAG,MAAM,CAI/C"}

package/lib/orbital/core/numerics.js

@@ -0,0 +1,75 @@
+/**
+ * The numerical machinery the radial functions are built on.
+ *
+ * Kept apart from `hydrogenic.ts` so that file reads as the physics it is —
+ * `R(r)`, `⟨r⟩`, the nodes, the enclosing sphere — with none of it buried under
+ * a polynomial recurrence and a bisection.
+ */
+/**
+ * The generalised Laguerre polynomial `L^α_k(x)`, by its three-term recurrence.
+ *
+ * The closed form overflows well before `n = 7`; `k` is at most 6 here.
+ * @param degree - Degree `k` of the polynomial.
+ * @param alpha - Order `α` of the polynomial.
+ * @param x - Where to evaluate it.
+ * @returns The value of the polynomial.
+ */
+export function laguerre(degree, alpha, x) {
+    if (degree === 0)
+        return 1;
+    let previous = 1;
+    let current = 1 + alpha - x;
+    for (let index = 1; index < degree; index++) {
+        const next = ((2 * index + 1 + alpha - x) * current - (index + alpha) * previous) /
+            (index + 1);
+        previous = current;
+        current = next;
+    }
+    return current;
+}
+/**
+ * The root of a function inside a bracket it already changes sign over.
+ * @param radial - The function to find a zero of.
+ * @param low - Lower end of the bracket.
+ * @param high - Upper end.
+ * @returns The root, to about a picometre.
+ */
+export function bisectRoot(radial, low, high) {
+    let left = low;
+    let right = high;
+    const leftSign = radial(left) < 0;
+    for (let step = 0; step < 60 && right - left > 1e-9; step++) {
+        const middle = (left + right) / 2;
+        if (radial(middle) < 0 === leftSign)
+            left = middle;
+        else
+            right = middle;
+    }
+    return (left + right) / 2;
+}
+/**
+ * Reject quantum numbers that are not a real orbital.
+ * @param n - Principal quantum number.
+ * @param l - Angular momentum quantum number.
+ * @throws {RangeError} When `n < 1`, or ℓ is outside `0 … n − 1`.
+ */
+export function assertQuantumNumbers(n, l) {
+    if (!Number.isInteger(n) || n < 1) {
+        throw new RangeError(`the principal quantum number must be 1 or more`);
+    }
+    if (!Number.isInteger(l) || l < 0 || l >= n) {
+        throw new RangeError(`ℓ must be between 0 and ${n - 1} for n = ${n}`);
+    }
+}
+/**
+ * The factorial of a small non-negative integer.
+ * @param value - The integer.
+ * @returns Its factorial.
+ */
+export function factorial(value) {
+    let result = 1;
+    for (let index = 2; index <= value; index++)
+        result *= index;
+    return result;
+}
+//# sourceMappingURL=numerics.js.map

package/lib/orbital/core/numerics.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"numerics.js","sourceRoot":"","sources":["../../../src/orbital/core/numerics.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH;;;;;;;;GAQG;AACH,MAAM,UAAU,QAAQ,CAAC,MAAc,EAAE,KAAa,EAAE,CAAS;IAC/D,IAAI,MAAM,KAAK,CAAC;QAAE,OAAO,CAAC,CAAC;IAC3B,IAAI,QAAQ,GAAG,CAAC,CAAC;IACjB,IAAI,OAAO,GAAG,CAAC,GAAG,KAAK,GAAG,CAAC,CAAC;IAC5B,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAC5C,MAAM,IAAI,GACR,CAAC,CAAC,CAAC,GAAG,KAAK,GAAG,CAAC,GAAG,KAAK,GAAG,CAAC,CAAC,GAAG,OAAO,GAAG,CAAC,KAAK,GAAG,KAAK,CAAC,GAAG,QAAQ,CAAC;YACpE,CAAC,KAAK,GAAG,CAAC,CAAC,CAAC;QACd,QAAQ,GAAG,OAAO,CAAC;QACnB,OAAO,GAAG,IAAI,CAAC;IACjB,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED;;;;;;GAMG;AACH,MAAM,UAAU,UAAU,CACxB,MAAoC,EACpC,GAAW,EACX,IAAY;IAEZ,IAAI,IAAI,GAAG,GAAG,CAAC;IACf,IAAI,KAAK,GAAG,IAAI,CAAC;IACjB,MAAM,QAAQ,GAAG,MAAM,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC;IAClC,KAAK,IAAI,IAAI,GAAG,CAAC,EAAE,IAAI,GAAG,EAAE,IAAI,KAAK,GAAG,IAAI,GAAG,IAAI,EAAE,IAAI,EAAE,EAAE,CAAC;QAC5D,MAAM,MAAM,GAAG,CAAC,IAAI,GAAG,KAAK,CAAC,GAAG,CAAC,CAAC;QAClC,IAAI,MAAM,CAAC,MAAM,CAAC,GAAG,CAAC,KAAK,QAAQ;YAAE,IAAI,GAAG,MAAM,CAAC;;YAC9C,KAAK,GAAG,MAAM,CAAC;IACtB,CAAC;IACD,OAAO,CAAC,IAAI,GAAG,KAAK,CAAC,GAAG,CAAC,CAAC;AAC5B,CAAC;AAED;;;;;GAKG;AACH,MAAM,UAAU,oBAAoB,CAAC,CAAS,EAAE,CAAS;IACvD,IAAI,CAAC,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC;QAClC,MAAM,IAAI,UAAU,CAAC,gDAAgD,CAAC,CAAC;IACzE,CAAC;IACD,IAAI,CAAC,MAAM,CAAC,SAAS,CAAC,CAAC,CAAC,IAAI,CAAC,GAAG,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC;QAC5C,MAAM,IAAI,UAAU,CAAC,2BAA2B,CAAC,GAAG,CAAC,YAAY,CAAC,EAAE,CAAC,CAAC;IACxE,CAAC;AACH,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,SAAS,CAAC,KAAa;IACrC,IAAI,MAAM,GAAG,CAAC,CAAC;IACf,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,IAAI,KAAK,EAAE,KAAK,EAAE;QAAE,MAAM,IAAI,KAAK,CAAC;IAC7D,OAAO,MAAM,CAAC;AAChB,CAAC"}

package/lib/orbital/core/occupancy.d.ts

@@ -0,0 +1,44 @@
+/**
+ * How the electrons of one atom are laid out over its orbitals, and the two
+ * adjustments a *virtual* orbital needs.
+ *
+ * Split out of `atomicOrbitals.ts` so that module stays what it says it is —
+ * the join of a configuration, a screening, a radial function and a harmonic —
+ * with none of the bookkeeping in the way.
+ */
+import type { SubshellOccupancy } from './electronConfiguration.ts';
+/**
+ * Slater's rules can hand a badly-screened orbital a charge at or below zero —
+ * a 7p on hydrogen, say — which has no bound hydrogen-like solution. Clamping
+ * to a small positive charge keeps such an orbital enormous and diffuse, which
+ * is the honest picture, rather than throwing.
+ */
+export declare const MINIMUM_CHARGE = 0.3;
+/**
+ * Spread electrons over the orbitals of a subshell by Hund's rule.
+ * @param electrons - Electrons in the subshell.
+ * @param orbitalCount - `2ℓ + 1`.
+ * @returns One count per orbital: singles first, then pairs.
+ */
+export declare function hundDistribution(electrons: number, orbitalCount: number): number[];
+/**
+ * How far up the list goes when the caller does not say.
+ * @param valenceShell - Outermost occupied shell.
+ * @returns One shell past it, never below 4 and never above 7.
+ */
+export declare function defaultMaximumShell(valenceShell: number): number;
+/**
+ * The configuration with one electron taken out of the outermost occupied
+ * subshell — the atom as it is while one of its electrons sits in a virtual
+ * orbital.
+ * @param configuration - The ground-state configuration to reduce.
+ * @returns The reduced configuration, empty subshells dropped.
+ */
+export declare function withoutOutermostElectron(configuration: readonly SubshellOccupancy[]): SubshellOccupancy[];
+/**
+ * The outermost shell an atom actually occupies.
+ * @param configuration - Its configuration.
+ * @returns The largest `n` holding an electron.
+ */
+export declare function outermostShell(configuration: readonly SubshellOccupancy[]): number;
+//# sourceMappingURL=occupancy.d.ts.map

package/lib/orbital/core/occupancy.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"occupancy.d.ts","sourceRoot":"","sources":["../../../src/orbital/core/occupancy.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,KAAK,EAAE,iBAAiB,EAAE,MAAM,4BAA4B,CAAC;AAMpE;;;;;GAKG;AACH,eAAO,MAAM,cAAc,MAAM,CAAC;AAElC;;;;;GAKG;AACH,wBAAgB,gBAAgB,CAC9B,SAAS,EAAE,MAAM,EACjB,YAAY,EAAE,MAAM,GACnB,MAAM,EAAE,CAWV;AAED;;;;GAIG;AACH,wBAAgB,mBAAmB,CAAC,YAAY,EAAE,MAAM,GAAG,MAAM,CAEhE;AAED;;;;;;GAMG;AACH,wBAAgB,wBAAwB,CACtC,aAAa,EAAE,SAAS,iBAAiB,EAAE,GAC1C,iBAAiB,EAAE,CAqBrB;AAED;;;;GAIG;AACH,wBAAgB,cAAc,CAC5B,aAAa,EAAE,SAAS,iBAAiB,EAAE,GAC1C,MAAM,CAMR"}