matsci-parse 0.16.0 → 0.16.2

package/dist/index.js

@@ -756,11 +756,15 @@ function Ie(e, t) {
 var Le = null;
 function Re() {
 	return Le ||= (async () => {
-		if (typeof process < "u" && process.versions?.node) {
-			let { readFileSync: e } = await import("./__vite-browser-external-BApYF4Nn.js").then((e) => /* @__PURE__ */ t(e.default, 1)), { createRequire: r } = await import("./__vite-browser-external-BApYF4Nn.js").then((e) => /* @__PURE__ */ t(e.default, 1)), i = r(import.meta.url).resolve("@spglib/moyo-wasm/moyo_wasm_bg.wasm");
-			return await n({ module_or_path: e(i) });
+		try {
+			if (typeof process < "u" && process.versions?.node) {
+				let { readFileSync: e } = await import("./__vite-browser-external-BApYF4Nn.js").then((e) => /* @__PURE__ */ t(e.default, 1)), { createRequire: r } = await import("./__vite-browser-external-BApYF4Nn.js").then((e) => /* @__PURE__ */ t(e.default, 1)), i = r(import.meta.url).resolve("@spglib/moyo-wasm/moyo_wasm_bg.wasm");
+				return await n({ module_or_path: e(i) });
+			}
+			return await n();
+		} catch (e) {
+			throw Le = null, e;
 		}
-		return await n();
 	})(), Le;
 }
 function ze(e) {
@@ -11297,55 +11301,55 @@ function mc(e) {
 	for (let e = 0; e < t.length; e++) n[e] = F(t[e]);
 	return n;
 }
-function I(e) {
+function hc(e) {
 	return Number.parseInt(e.trim(), 10);
 }
-function L(e, t = 20) {
+function I(e, t = 20) {
 	return e.toExponential(15).replace(/e/, "D").replace(/e\+/, "D+").replace(/e-/, "D-").padStart(t);
 }
-function hc(e) {
+function gc(e) {
 	return e ? ".true." : ".false.";
 }
-function gc(e) {
+function _c(e) {
 	return e.replace(/&/g, "&amp;").replace(/</g, "&lt;").replace(/>/g, "&gt;").replace(/"/g, "&quot;");
 }
-function R(e, t = 4) {
+function L(e, t = 4) {
 	let n = [];
 	for (let r = 0; r < e.length; r += t) {
 		let i = [];
-		for (let n = 0; n < t && r + n < e.length; n++) i.push(L(e[r + n]));
+		for (let n = 0; n < t && r + n < e.length; n++) i.push(I(e[r + n]));
 		n.push(i.join(" "));
 	}
 	return n.join("\n");
 }
 //#endregion
 //#region lib/core/io/pseudo/xml-helpers.ts
-function z(e, t) {
+function R(e, t) {
 	return e?.[`@_${t}`] ?? "";
 }
-function B(e, t, n = 0) {
-	let r = z(e, t);
+function z(e, t, n = 0) {
+	let r = R(e, t);
 	return r ? F(r) : n;
 }
-function V(e, t, n = 0) {
-	let r = z(e, t);
-	return r ? I(r) : n;
+function B(e, t, n = 0) {
+	let r = R(e, t);
+	return r ? hc(r) : n;
 }
-function _c(e, t) {
-	return pc(z(e, t) || ".false.");
+function vc(e, t) {
+	return pc(R(e, t) || ".false.");
 }
-function H(e) {
+function V(e) {
 	return typeof e == "string" ? e : e && "#text" in e ? String(e["#text"]) : "";
 }
-function U(e) {
+function H(e) {
 	return Array.isArray(e) ? e : e == null ? [] : [e];
 }
 //#endregion
 //#region lib/core/io/pseudo/upf.ts
-function W(e) {
+function U(e) {
 	return mc(e);
 }
-var vc = {
+var yc = {
 	ignoreAttributes: !1,
 	attributeNamePrefix: "@_",
 	allowBooleanAttributes: !0,
@@ -11354,65 +11358,65 @@ var vc = {
 	trimValues: !0,
 	isArray: (e, t, n, r) => !r && !!(e === "PP_BETA" || e.startsWith("PP_BETA.") || e === "PP_CHI" || e.startsWith("PP_CHI.") || e === "PP_VNL" || e === "PP_AEWFC" || e.startsWith("PP_AEWFC.") || e.startsWith("PP_GIPAW_CORE_ORBITAL.") || e.startsWith("PP_GIPAW_ORBITAL.") || e === "PP_RELWFC" || e === "PP_RELBETA")
 };
-function yc(e) {
-	return {
-		generated: z(e, "generated") || void 0,
-		author: z(e, "author") || void 0,
-		date: z(e, "date") || void 0,
-		comment: z(e, "comment") || void 0,
-		element: z(e, "element").trim(),
-		pseudoType: z(e, "pseudo_type") || "NC",
-		relativistic: z(e, "relativistic") || "scalar",
-		isUltrasoft: _c(e, "is_ultrasoft"),
-		isPaw: _c(e, "is_paw"),
-		isCoulomb: _c(e, "is_coulomb"),
-		hasSo: _c(e, "has_so"),
-		hasWfc: _c(e, "has_wfc"),
-		hasGipaw: _c(e, "has_gipaw"),
-		pawAsGipaw: _c(e, "paw_as_gipaw"),
-		coreCorrection: _c(e, "core_correction"),
-		functional: z(e, "functional"),
-		zValence: B(e, "z_valence"),
-		totalPsenergy: B(e, "total_psenergy"),
-		wfcCutoff: B(e, "wfc_cutoff"),
-		rhoCutoff: B(e, "rho_cutoff"),
-		lMax: V(e, "l_max"),
-		lMaxRho: V(e, "l_max_rho"),
-		lLocal: V(e, "l_local", -1),
-		meshSize: V(e, "mesh_size"),
-		numberOfWfc: V(e, "number_of_wfc"),
-		numberOfProj: V(e, "number_of_proj")
-	};
-}
 function bc(e) {
 	return {
-		dx: z(e, "dx") ? B(e, "dx") : void 0,
-		mesh: z(e, "mesh") ? V(e, "mesh") : void 0,
-		xmin: z(e, "xmin") ? B(e, "xmin") : void 0,
-		rmax: B(e, "rmax"),
-		zmesh: z(e, "zmesh") ? B(e, "zmesh") : void 0,
-		r: W(H(e.PP_R)),
-		rab: W(H(e.PP_RAB))
+		generated: R(e, "generated") || void 0,
+		author: R(e, "author") || void 0,
+		date: R(e, "date") || void 0,
+		comment: R(e, "comment") || void 0,
+		element: R(e, "element").trim(),
+		pseudoType: R(e, "pseudo_type") || "NC",
+		relativistic: R(e, "relativistic") || "scalar",
+		isUltrasoft: vc(e, "is_ultrasoft"),
+		isPaw: vc(e, "is_paw"),
+		isCoulomb: vc(e, "is_coulomb"),
+		hasSo: vc(e, "has_so"),
+		hasWfc: vc(e, "has_wfc"),
+		hasGipaw: vc(e, "has_gipaw"),
+		pawAsGipaw: vc(e, "paw_as_gipaw"),
+		coreCorrection: vc(e, "core_correction"),
+		functional: R(e, "functional"),
+		zValence: z(e, "z_valence"),
+		totalPsenergy: z(e, "total_psenergy"),
+		wfcCutoff: z(e, "wfc_cutoff"),
+		rhoCutoff: z(e, "rho_cutoff"),
+		lMax: B(e, "l_max"),
+		lMaxRho: B(e, "l_max_rho"),
+		lLocal: B(e, "l_local", -1),
+		meshSize: B(e, "mesh_size"),
+		numberOfWfc: B(e, "number_of_wfc"),
+		numberOfProj: B(e, "number_of_proj")
 	};
 }
 function xc(e) {
-	return { vloc: W(H(e)) };
+	return {
+		dx: R(e, "dx") ? z(e, "dx") : void 0,
+		mesh: R(e, "mesh") ? B(e, "mesh") : void 0,
+		xmin: R(e, "xmin") ? z(e, "xmin") : void 0,
+		rmax: z(e, "rmax"),
+		zmesh: R(e, "zmesh") ? z(e, "zmesh") : void 0,
+		r: U(V(e.PP_R)),
+		rab: U(V(e.PP_RAB))
+	};
 }
 function Sc(e) {
+	return { vloc: U(V(e)) };
+}
+function Cc(e) {
 	return {
-		angularMomentum: V(e, "angular_momentum"),
-		cutoffRadiusIndex: z(e, "cutoff_radius_index") ? V(e, "cutoff_radius_index") : void 0,
-		cutoffRadius: z(e, "cutoff_radius") ? B(e, "cutoff_radius") : void 0,
-		normConservingRadius: z(e, "norm_conserving_radius") ? B(e, "norm_conserving_radius") : void 0,
-		ultrasoftCutoffRadius: B(e, "ultrasoft_cutoff_radius"),
-		label: z(e, "label"),
-		beta: W(H(e))
+		angularMomentum: B(e, "angular_momentum"),
+		cutoffRadiusIndex: R(e, "cutoff_radius_index") ? B(e, "cutoff_radius_index") : void 0,
+		cutoffRadius: R(e, "cutoff_radius") ? z(e, "cutoff_radius") : void 0,
+		normConservingRadius: R(e, "norm_conserving_radius") ? z(e, "norm_conserving_radius") : void 0,
+		ultrasoftCutoffRadius: z(e, "ultrasoft_cutoff_radius"),
+		label: R(e, "label"),
+		beta: U(V(e))
 	};
 }
-function Cc(e) {
+function wc(e) {
 	let t = [];
-	for (let [n, r] of Object.entries(e)) (n === "PP_BETA" || n.startsWith("PP_BETA.")) && t.push(...U(r).map(Sc));
-	let n = H(e.PP_DIJ).trim().split(/\s+/).filter(Boolean).map(F), r = [];
+	for (let [n, r] of Object.entries(e)) (n === "PP_BETA" || n.startsWith("PP_BETA.")) && t.push(...H(r).map(Cc));
+	let n = V(e.PP_DIJ).trim().split(/\s+/).filter(Boolean).map(F), r = [];
 	if (n.length > 0) {
 		let e = t.length;
 		if (e > 0 && n.length === e * e) for (let t = 0; t < e; t++) for (let i = 0; i < e; i++) r.push([
@@ -11426,7 +11430,7 @@ function Cc(e) {
 			n[e + 2]
 		]);
 	}
-	let i = e.PP_AUGMENTATION ? wc(e.PP_AUGMENTATION) : void 0;
+	let i = e.PP_AUGMENTATION ? Tc(e.PP_AUGMENTATION) : void 0;
 	return {
 		betas: t,
 		dij: r,
@@ -11434,125 +11438,125 @@ function Cc(e) {
 		augmentation: i
 	};
 }
-function wc(e) {
-	return {
-		qWithL: z(e, "q_with_l") ? _c(e, "q_with_l") : void 0,
-		nqf: z(e, "nqf") ? V(e, "nqf") : void 0,
-		shape: z(e, "shape") || void 0,
-		rMatchAugfun: z(e, "r_match_augfun") ? B(e, "r_match_augfun") : void 0,
-		irc: z(e, "irc") ? V(e, "irc") : void 0,
-		lmaxAug: z(e, "l_max_aug") ? V(e, "l_max_aug") : void 0,
-		q: e.PP_Q ? W(H(e.PP_Q)) : void 0,
-		multipoles: e.PP_MULTIPOLES ? W(H(e.PP_MULTIPOLES)) : void 0,
-		qfcoeff: e.PP_QFCOEFF ? W(H(e.PP_QFCOEFF)) : void 0,
-		rinner: e.PP_RINNER ? W(H(e.PP_RINNER)) : void 0
-	};
-}
 function Tc(e) {
 	return {
-		l: V(e, "l"),
-		occupation: B(e, "occupation"),
-		label: z(e, "label"),
-		n: z(e, "n") ? V(e, "n") : void 0,
-		pseudoEnergy: z(e, "pseudo_energy") ? B(e, "pseudo_energy") : void 0,
-		cutoffRadius: z(e, "cutoff_radius") ? B(e, "cutoff_radius") : void 0,
-		ultrasoftCutoffRadius: z(e, "ultrasoft_cutoff_radius") ? B(e, "ultrasoft_cutoff_radius") : void 0,
-		chi: W(H(e))
+		qWithL: R(e, "q_with_l") ? vc(e, "q_with_l") : void 0,
+		nqf: R(e, "nqf") ? B(e, "nqf") : void 0,
+		shape: R(e, "shape") || void 0,
+		rMatchAugfun: R(e, "r_match_augfun") ? z(e, "r_match_augfun") : void 0,
+		irc: R(e, "irc") ? B(e, "irc") : void 0,
+		lmaxAug: R(e, "l_max_aug") ? B(e, "l_max_aug") : void 0,
+		q: e.PP_Q ? U(V(e.PP_Q)) : void 0,
+		multipoles: e.PP_MULTIPOLES ? U(V(e.PP_MULTIPOLES)) : void 0,
+		qfcoeff: e.PP_QFCOEFF ? U(V(e.PP_QFCOEFF)) : void 0,
+		rinner: e.PP_RINNER ? U(V(e.PP_RINNER)) : void 0
 	};
 }
 function Ec(e) {
 	return {
-		l: V(e, "l"),
-		label: z(e, "label"),
-		aewfc: W(H(e))
+		l: B(e, "l"),
+		occupation: z(e, "occupation"),
+		label: R(e, "label"),
+		n: R(e, "n") ? B(e, "n") : void 0,
+		pseudoEnergy: R(e, "pseudo_energy") ? z(e, "pseudo_energy") : void 0,
+		cutoffRadius: R(e, "cutoff_radius") ? z(e, "cutoff_radius") : void 0,
+		ultrasoftCutoffRadius: R(e, "ultrasoft_cutoff_radius") ? z(e, "ultrasoft_cutoff_radius") : void 0,
+		chi: U(V(e))
 	};
 }
 function Dc(e) {
 	return {
-		pawDataFormat: V(e, "paw_data_format"),
-		coreEnergy: B(e, "core_energy"),
-		occupations: e.PP_OCCUPATIONS ? W(H(e.PP_OCCUPATIONS)) : /* @__PURE__ */ new Float64Array(),
-		aeNlcc: e.PP_AE_NLCC ? W(H(e.PP_AE_NLCC)) : /* @__PURE__ */ new Float64Array(),
-		aeVloc: e.PP_AE_VLOC ? W(H(e.PP_AE_VLOC)) : /* @__PURE__ */ new Float64Array(),
+		l: B(e, "l"),
+		label: R(e, "label"),
+		aewfc: U(V(e))
+	};
+}
+function Oc(e) {
+	return {
+		pawDataFormat: B(e, "paw_data_format"),
+		coreEnergy: z(e, "core_energy"),
+		occupations: e.PP_OCCUPATIONS ? U(V(e.PP_OCCUPATIONS)) : /* @__PURE__ */ new Float64Array(),
+		aeNlcc: e.PP_AE_NLCC ? U(V(e.PP_AE_NLCC)) : /* @__PURE__ */ new Float64Array(),
+		aeVloc: e.PP_AE_VLOC ? U(V(e.PP_AE_VLOC)) : /* @__PURE__ */ new Float64Array(),
 		aeWfcs: [],
 		psWfcs: []
 	};
 }
-function Oc(e) {
+function kc(e) {
 	let t = [], n = e.PP_GIPAW_CORE_ORBITALS;
 	if (n) {
-		for (let [e, r] of Object.entries(n)) if (e.startsWith("PP_GIPAW_CORE_ORBITAL.")) for (let e of U(r)) t.push({
-			n: V(e, "n"),
-			l: V(e, "l"),
-			orbital: W(H(e))
+		for (let [e, r] of Object.entries(n)) if (e.startsWith("PP_GIPAW_CORE_ORBITAL.")) for (let e of H(r)) t.push({
+			n: B(e, "n"),
+			l: B(e, "l"),
+			orbital: U(V(e))
 		});
 	}
 	let r = [], i = e.PP_GIPAW_ORBITALS;
 	if (i) {
-		for (let [e, t] of Object.entries(i)) if (e.startsWith("PP_GIPAW_ORBITAL.")) for (let e of U(t)) r.push({
-			l: V(e, "l"),
-			label: z(e, "label"),
-			aeOrbital: e.PP_GIPAW_ORBITAL_AE ? W(H(e.PP_GIPAW_ORBITAL_AE)) : /* @__PURE__ */ new Float64Array(),
-			psOrbital: e.PP_GIPAW_ORBITAL_PS ? W(H(e.PP_GIPAW_ORBITAL_PS)) : /* @__PURE__ */ new Float64Array()
+		for (let [e, t] of Object.entries(i)) if (e.startsWith("PP_GIPAW_ORBITAL.")) for (let e of H(t)) r.push({
+			l: B(e, "l"),
+			label: R(e, "label"),
+			aeOrbital: e.PP_GIPAW_ORBITAL_AE ? U(V(e.PP_GIPAW_ORBITAL_AE)) : /* @__PURE__ */ new Float64Array(),
+			psOrbital: e.PP_GIPAW_ORBITAL_PS ? U(V(e.PP_GIPAW_ORBITAL_PS)) : /* @__PURE__ */ new Float64Array()
 		});
 	}
 	let a = /* @__PURE__ */ new Float64Array(), o = /* @__PURE__ */ new Float64Array(), s = e.PP_GIPAW_VLOCAL;
-	return s && (a = s.GIPAW_VLOCAL_AE ? W(H(s.GIPAW_VLOCAL_AE)) : a, o = s.GIPAW_VLOCAL_PS ? W(H(s.GIPAW_VLOCAL_PS)) : o), {
-		gipawDataFormat: V(e, "gipaw_data_format"),
+	return s && (a = s.GIPAW_VLOCAL_AE ? U(V(s.GIPAW_VLOCAL_AE)) : a, o = s.GIPAW_VLOCAL_PS ? U(V(s.GIPAW_VLOCAL_PS)) : o), {
+		gipawDataFormat: B(e, "gipaw_data_format"),
 		coreOrbitals: t,
 		orbitals: r,
 		vlocAe: a,
 		vlocPs: o
 	};
 }
-function kc(e) {
+function Ac(e) {
 	let t = [];
-	for (let n of U(e.PP_RELWFC)) t.push({
-		jchi: B(n, "jchi"),
-		index: z(n, "index") ? V(n, "index") : void 0,
-		els: z(n, "els") || void 0,
-		nn: z(n, "nn") ? V(n, "nn") : void 0,
-		lchi: z(n, "lchi") ? V(n, "lchi") : void 0,
-		oc: z(n, "oc") ? B(n, "oc") : void 0
+	for (let n of H(e.PP_RELWFC)) t.push({
+		jchi: z(n, "jchi"),
+		index: R(n, "index") ? B(n, "index") : void 0,
+		els: R(n, "els") || void 0,
+		nn: R(n, "nn") ? B(n, "nn") : void 0,
+		lchi: R(n, "lchi") ? B(n, "lchi") : void 0,
+		oc: R(n, "oc") ? z(n, "oc") : void 0
 	});
 	let n = [];
-	for (let t of U(e.PP_RELBETA)) n.push({
-		jjj: B(t, "jjj"),
-		index: z(t, "index") ? V(t, "index") : void 0,
-		lll: z(t, "lll") ? V(t, "lll") : void 0
+	for (let t of H(e.PP_RELBETA)) n.push({
+		jjj: z(t, "jjj"),
+		index: R(t, "index") ? B(t, "index") : void 0,
+		lll: R(t, "lll") ? B(t, "lll") : void 0
 	});
 	return {
 		relWfcs: t,
 		relBetas: n
 	};
 }
-function Ac(e) {
-	let t = new Hs(vc).parse(e)?.UPF;
+function jc(e) {
+	let t = new Hs(yc).parse(e)?.UPF;
 	if (!t) throw Error("Not a UPF file: missing <UPF> root element");
-	let n = z(t, "version") || "2.0.1", r = t.PP_INFO && H(t.PP_INFO).trim() || void 0;
+	let n = R(t, "version") || "2.0.1", r = t.PP_INFO && V(t.PP_INFO).trim() || void 0;
 	if (!t.PP_HEADER) throw Error("Missing PP_HEADER section");
-	let i = yc(t.PP_HEADER);
+	let i = bc(t.PP_HEADER);
 	if (!t.PP_MESH) throw Error("Missing PP_MESH section");
-	let a = bc(t.PP_MESH), o = t.PP_NLCC ? W(H(t.PP_NLCC)) : void 0;
+	let a = xc(t.PP_MESH), o = t.PP_NLCC ? U(V(t.PP_NLCC)) : void 0;
 	if (!t.PP_LOCAL) throw Error("Missing PP_LOCAL section");
-	let s = xc(t.PP_LOCAL), c;
-	if (t.PP_SEMILOCAL && (c = U(t.PP_SEMILOCAL.PP_VNL).map((e) => ({
-		l: V(e, "L"),
-		j: z(e, "J") ? B(e, "J") : void 0,
-		vnl: W(H(e))
+	let s = Sc(t.PP_LOCAL), c;
+	if (t.PP_SEMILOCAL && (c = H(t.PP_SEMILOCAL.PP_VNL).map((e) => ({
+		l: B(e, "L"),
+		j: R(e, "J") ? z(e, "J") : void 0,
+		vnl: U(V(e))
 	}))), !t.PP_NONLOCAL) throw Error("Missing PP_NONLOCAL section");
-	let l = Cc(t.PP_NONLOCAL), u = t.PP_PSWFC, d = [];
+	let l = wc(t.PP_NONLOCAL), u = t.PP_PSWFC, d = [];
 	if (u) {
-		for (let [e, t] of Object.entries(u)) if (e === "PP_CHI" || e.startsWith("PP_CHI.")) for (let e of U(t)) d.push(Tc(e));
+		for (let [e, t] of Object.entries(u)) if (e === "PP_CHI" || e.startsWith("PP_CHI.")) for (let e of H(t)) d.push(Ec(e));
 	}
 	let f;
 	if (t.PP_FULL_WFC) {
 		let e = [];
-		for (let [n, r] of Object.entries(t.PP_FULL_WFC)) if (n.startsWith("PP_AEWFC")) for (let t of U(r)) e.push(Ec(t));
+		for (let [n, r] of Object.entries(t.PP_FULL_WFC)) if (n.startsWith("PP_AEWFC")) for (let t of H(r)) e.push(Dc(t));
 		f = e.length > 0 ? e : void 0;
 	}
 	if (!t.PP_RHOATOM) throw Error("Missing PP_RHOATOM section");
-	let p = W(H(t.PP_RHOATOM)), m = t.PP_PAW ? Dc(t.PP_PAW) : void 0, h = t.PP_GIPAW ? Oc(t.PP_GIPAW) : t.PP_GIPAW_RECONSTRUCTION ? Oc(t.PP_GIPAW_RECONSTRUCTION) : void 0, g = t.PP_SPIN_ORB ? kc(t.PP_SPIN_ORB) : void 0;
+	let p = U(V(t.PP_RHOATOM)), m = t.PP_PAW ? Oc(t.PP_PAW) : void 0, h = t.PP_GIPAW ? kc(t.PP_GIPAW) : t.PP_GIPAW_RECONSTRUCTION ? kc(t.PP_GIPAW_RECONSTRUCTION) : void 0, g = t.PP_SPIN_ORB ? Ac(t.PP_SPIN_ORB) : void 0;
 	return m && f && f.length > 0 && (m.aeWfcs = f), m && d.length > 0 && (m.psWfcs = d.map((e) => ({
 		l: e.l,
 		label: e.label ?? "",
@@ -11574,13 +11578,13 @@ function Ac(e) {
 		spinOrbit: g
 	};
 }
-function jc(e) {
+function Mc(e) {
 	let t = [];
-	t.push(`<UPF version="${e.version}">`), t.push(""), e.info && (t.push("<PP_INFO>"), t.push(e.info), t.push("</PP_INFO>"), t.push("")), t.push("<PP_HEADER"), t.push(`  generated="${gc(e.header.generated ?? "")}"`), t.push(`  author="${gc(e.header.author ?? "")}"`), t.push(`  date="${gc(e.header.date ?? "")}"`), t.push(`  comment="${gc(e.header.comment ?? "")}"`), t.push(`  element="${e.header.element}"`), t.push(`  pseudo_type="${e.header.pseudoType}"`), t.push(`  relativistic="${e.header.relativistic}"`), t.push(`  is_ultrasoft="${hc(e.header.isUltrasoft)}"`), t.push(`  is_paw="${hc(e.header.isPaw)}"`), t.push(`  is_coulomb="${hc(e.header.isCoulomb)}"`), t.push(`  has_so="${hc(e.header.hasSo)}"`), t.push(`  has_wfc="${hc(e.header.hasWfc)}"`), t.push(`  has_gipaw="${hc(e.header.hasGipaw)}"`), t.push(`  paw_as_gipaw="${hc(e.header.pawAsGipaw)}"`), t.push(`  core_correction="${hc(e.header.coreCorrection)}"`), t.push(`  functional="${e.header.functional}"`), t.push(`  z_valence="${L(e.header.zValence)}"`), t.push(`  total_psenergy="${L(e.header.totalPsenergy)}"`), t.push(`  wfc_cutoff="${L(e.header.wfcCutoff)}"`), t.push(`  rho_cutoff="${L(e.header.rhoCutoff)}"`), t.push(`  l_max="${e.header.lMax}"`), t.push(`  l_max_rho="${e.header.lMaxRho}"`), t.push(`  l_local="${e.header.lLocal}"`), t.push(`  mesh_size="${e.header.meshSize}"`), t.push(`  number_of_wfc="${e.header.numberOfWfc}"`), t.push(`  number_of_proj="${e.header.numberOfProj}"/>`), t.push("");
+	t.push(`<UPF version="${e.version}">`), t.push(""), e.info && (t.push("<PP_INFO>"), t.push(e.info), t.push("</PP_INFO>"), t.push("")), t.push("<PP_HEADER"), t.push(`  generated="${_c(e.header.generated ?? "")}"`), t.push(`  author="${_c(e.header.author ?? "")}"`), t.push(`  date="${_c(e.header.date ?? "")}"`), t.push(`  comment="${_c(e.header.comment ?? "")}"`), t.push(`  element="${e.header.element}"`), t.push(`  pseudo_type="${e.header.pseudoType}"`), t.push(`  relativistic="${e.header.relativistic}"`), t.push(`  is_ultrasoft="${gc(e.header.isUltrasoft)}"`), t.push(`  is_paw="${gc(e.header.isPaw)}"`), t.push(`  is_coulomb="${gc(e.header.isCoulomb)}"`), t.push(`  has_so="${gc(e.header.hasSo)}"`), t.push(`  has_wfc="${gc(e.header.hasWfc)}"`), t.push(`  has_gipaw="${gc(e.header.hasGipaw)}"`), t.push(`  paw_as_gipaw="${gc(e.header.pawAsGipaw)}"`), t.push(`  core_correction="${gc(e.header.coreCorrection)}"`), t.push(`  functional="${e.header.functional}"`), t.push(`  z_valence="${I(e.header.zValence)}"`), t.push(`  total_psenergy="${I(e.header.totalPsenergy)}"`), t.push(`  wfc_cutoff="${I(e.header.wfcCutoff)}"`), t.push(`  rho_cutoff="${I(e.header.rhoCutoff)}"`), t.push(`  l_max="${e.header.lMax}"`), t.push(`  l_max_rho="${e.header.lMaxRho}"`), t.push(`  l_local="${e.header.lLocal}"`), t.push(`  mesh_size="${e.header.meshSize}"`), t.push(`  number_of_wfc="${e.header.numberOfWfc}"`), t.push(`  number_of_proj="${e.header.numberOfProj}"/>`), t.push("");
 	let n = [];
-	if (e.mesh.dx != null && n.push(`dx="${e.mesh.dx}"`), e.mesh.mesh != null && n.push(`mesh="${e.mesh.mesh}"`), e.mesh.xmin != null && n.push(`xmin="${e.mesh.xmin}"`), n.push(`rmax="${e.mesh.rmax}"`), e.mesh.zmesh != null && n.push(`zmesh="${e.mesh.zmesh}"`), t.push(`<PP_MESH ${n.join(" ")}>`), t.push("<PP_R>"), t.push(R(e.mesh.r)), t.push("</PP_R>"), t.push("<PP_RAB>"), t.push(R(e.mesh.rab)), t.push("</PP_RAB>"), t.push("</PP_MESH>"), t.push(""), e.nlcc && (t.push("<PP_NLCC>"), t.push(R(e.nlcc)), t.push("</PP_NLCC>"), t.push("")), t.push("<PP_LOCAL>"), t.push(R(e.local.vloc)), t.push("</PP_LOCAL>"), t.push(""), e.semilocal) {
+	if (e.mesh.dx != null && n.push(`dx="${e.mesh.dx}"`), e.mesh.mesh != null && n.push(`mesh="${e.mesh.mesh}"`), e.mesh.xmin != null && n.push(`xmin="${e.mesh.xmin}"`), n.push(`rmax="${e.mesh.rmax}"`), e.mesh.zmesh != null && n.push(`zmesh="${e.mesh.zmesh}"`), t.push(`<PP_MESH ${n.join(" ")}>`), t.push("<PP_R>"), t.push(L(e.mesh.r)), t.push("</PP_R>"), t.push("<PP_RAB>"), t.push(L(e.mesh.rab)), t.push("</PP_RAB>"), t.push("</PP_MESH>"), t.push(""), e.nlcc && (t.push("<PP_NLCC>"), t.push(L(e.nlcc)), t.push("</PP_NLCC>"), t.push("")), t.push("<PP_LOCAL>"), t.push(L(e.local.vloc)), t.push("</PP_LOCAL>"), t.push(""), e.semilocal) {
 		t.push("<PP_SEMILOCAL>");
-		for (let n of e.semilocal) t.push(`<PP_VNL L="${n.l}"${n.j === void 0 ? "" : ` J="${n.j}"`}>`), t.push(R(n.vnl)), t.push("</PP_VNL>");
+		for (let n of e.semilocal) t.push(`<PP_VNL L="${n.l}"${n.j === void 0 ? "" : ` J="${n.j}"`}>`), t.push(L(n.vnl)), t.push("</PP_VNL>");
 		t.push("</PP_SEMILOCAL>"), t.push("");
 	}
 	t.push("<PP_NONLOCAL>");
@@ -11590,13 +11594,13 @@ function jc(e) {
 			`angular_momentum="${r.angularMomentum}"`,
 			`label="${r.label}"`
 		];
-		r.cutoffRadiusIndex != null && i.push(`cutoff_radius_index="${r.cutoffRadiusIndex}"`), r.cutoffRadius != null && i.push(`cutoff_radius="${L(r.cutoffRadius)}"`), i.push(`ultrasoft_cutoff_radius="${L(r.ultrasoftCutoffRadius)}"`), t.push(`<PP_BETA ${i.join(" ")}>`), t.push(R(r.beta)), t.push("</PP_BETA>");
+		r.cutoffRadiusIndex != null && i.push(`cutoff_radius_index="${r.cutoffRadiusIndex}"`), r.cutoffRadius != null && i.push(`cutoff_radius="${I(r.cutoffRadius)}"`), i.push(`ultrasoft_cutoff_radius="${I(r.ultrasoftCutoffRadius)}"`), t.push(`<PP_BETA ${i.join(" ")}>`), t.push(L(r.beta)), t.push("</PP_BETA>");
 	}
 	t.push("<PP_DIJ>");
-	for (let [n, r, i] of e.nonlocal.dij) t.push(`${n}  ${r}  ${L(i)}`);
+	for (let [n, r, i] of e.nonlocal.dij) t.push(`${n}  ${r}  ${I(i)}`);
 	if (t.push("</PP_DIJ>"), e.nonlocal.augmentation) {
 		let n = e.nonlocal.augmentation, r = [];
-		n.qWithL != null && r.push(`q_with_l="${n.qWithL ? "T" : "F"}"`), n.nqf != null && r.push(`nqf="${n.nqf}"`), n.shape != null && r.push(`shape="${n.shape}"`), n.rMatchAugfun != null && r.push(`r_match_augfun="${L(n.rMatchAugfun)}"`), n.irc != null && r.push(`irc="${n.irc}"`), n.lmaxAug != null && r.push(`l_max_aug="${n.lmaxAug}"`), t.push(`<PP_AUGMENTATION ${r.join(" ")}>`), n.q && (t.push("<PP_Q>"), t.push(R(n.q)), t.push("</PP_Q>")), n.multipoles && (t.push("<PP_MULTIPOLES>"), t.push(R(n.multipoles)), t.push("</PP_MULTIPOLES>")), n.qfcoeff && (t.push("<PP_QFCOEFF>"), t.push(R(n.qfcoeff)), t.push("</PP_QFCOEFF>")), n.rinner && (t.push("<PP_RINNER>"), t.push(R(n.rinner)), t.push("</PP_RINNER>")), t.push("</PP_AUGMENTATION>");
+		n.qWithL != null && r.push(`q_with_l="${n.qWithL ? "T" : "F"}"`), n.nqf != null && r.push(`nqf="${n.nqf}"`), n.shape != null && r.push(`shape="${n.shape}"`), n.rMatchAugfun != null && r.push(`r_match_augfun="${I(n.rMatchAugfun)}"`), n.irc != null && r.push(`irc="${n.irc}"`), n.lmaxAug != null && r.push(`l_max_aug="${n.lmaxAug}"`), t.push(`<PP_AUGMENTATION ${r.join(" ")}>`), n.q && (t.push("<PP_Q>"), t.push(L(n.q)), t.push("</PP_Q>")), n.multipoles && (t.push("<PP_MULTIPOLES>"), t.push(L(n.multipoles)), t.push("</PP_MULTIPOLES>")), n.qfcoeff && (t.push("<PP_QFCOEFF>"), t.push(L(n.qfcoeff)), t.push("</PP_QFCOEFF>")), n.rinner && (t.push("<PP_RINNER>"), t.push(L(n.rinner)), t.push("</PP_RINNER>")), t.push("</PP_AUGMENTATION>");
 	}
 	if (t.push("</PP_NONLOCAL>"), t.push(""), e.pswfc.length > 0) {
 		t.push("<PP_PSWFC>");
@@ -11604,21 +11608,21 @@ function jc(e) {
 			let r = e.pswfc[n], i = [
 				`index="${n + 1}"`,
 				`l="${r.l}"`,
-				`occupation="${L(r.occupation)}"`,
+				`occupation="${I(r.occupation)}"`,
 				`label="${r.label ?? ""}"`
 			];
-			r.n != null && i.push(`n="${r.n}"`), r.pseudoEnergy != null && i.push(`pseudo_energy="${L(r.pseudoEnergy)}"`), r.cutoffRadius != null && i.push(`cutoff_radius="${L(r.cutoffRadius)}"`), r.ultrasoftCutoffRadius != null && i.push(`ultrasoft_cutoff_radius="${L(r.ultrasoftCutoffRadius)}"`), t.push(`<PP_CHI ${i.join(" ")}>`), t.push(R(r.chi)), t.push("</PP_CHI>");
+			r.n != null && i.push(`n="${r.n}"`), r.pseudoEnergy != null && i.push(`pseudo_energy="${I(r.pseudoEnergy)}"`), r.cutoffRadius != null && i.push(`cutoff_radius="${I(r.cutoffRadius)}"`), r.ultrasoftCutoffRadius != null && i.push(`ultrasoft_cutoff_radius="${I(r.ultrasoftCutoffRadius)}"`), t.push(`<PP_CHI ${i.join(" ")}>`), t.push(L(r.chi)), t.push("</PP_CHI>");
 		}
 		t.push("</PP_PSWFC>"), t.push("");
 	}
 	if (e.fullWfc && e.fullWfc.length > 0) {
 		t.push("<PP_FULL_WFC>");
-		for (let n of e.fullWfc) t.push(`<PP_AEWFC l="${n.l}" label="${n.label}">`), t.push(R(n.aewfc)), t.push("</PP_AEWFC>");
+		for (let n of e.fullWfc) t.push(`<PP_AEWFC l="${n.l}" label="${n.label}">`), t.push(L(n.aewfc)), t.push("</PP_AEWFC>");
 		t.push("</PP_FULL_WFC>"), t.push("");
 	}
-	if (t.push("<PP_RHOATOM>"), t.push(R(e.rhoatom)), t.push("</PP_RHOATOM>"), t.push(""), e.paw) {
-		if (t.push(`<PP_PAW paw_data_format="${e.paw.pawDataFormat}" core_energy="${L(e.paw.coreEnergy)}">`), e.paw.occupations.length > 0 && (t.push("<PP_OCCUPATIONS>"), t.push(R(e.paw.occupations)), t.push("</PP_OCCUPATIONS>")), e.paw.aeNlcc.length > 0 && (t.push("<PP_AE_NLCC>"), t.push(R(e.paw.aeNlcc)), t.push("</PP_AE_NLCC>")), e.paw.aeVloc.length > 0 && (t.push("<PP_AE_VLOC>"), t.push(R(e.paw.aeVloc)), t.push("</PP_AE_VLOC>")), e.paw.aeWfcs.length > 0) for (let n of e.paw.aeWfcs) t.push(`<PP_AEWFC l="${n.l}" label="${n.label}">`), t.push(R(n.aewfc)), t.push("</PP_AEWFC>");
-		if (e.paw.psWfcs.length > 0) for (let n of e.paw.psWfcs) t.push(`<PP_PSWFC l="${n.l}" label="${n.label}">`), t.push(R(n.aewfc)), t.push("</PP_PSWFC>");
+	if (t.push("<PP_RHOATOM>"), t.push(L(e.rhoatom)), t.push("</PP_RHOATOM>"), t.push(""), e.paw) {
+		if (t.push(`<PP_PAW paw_data_format="${e.paw.pawDataFormat}" core_energy="${I(e.paw.coreEnergy)}">`), e.paw.occupations.length > 0 && (t.push("<PP_OCCUPATIONS>"), t.push(L(e.paw.occupations)), t.push("</PP_OCCUPATIONS>")), e.paw.aeNlcc.length > 0 && (t.push("<PP_AE_NLCC>"), t.push(L(e.paw.aeNlcc)), t.push("</PP_AE_NLCC>")), e.paw.aeVloc.length > 0 && (t.push("<PP_AE_VLOC>"), t.push(L(e.paw.aeVloc)), t.push("</PP_AE_VLOC>")), e.paw.aeWfcs.length > 0) for (let n of e.paw.aeWfcs) t.push(`<PP_AEWFC l="${n.l}" label="${n.label}">`), t.push(L(n.aewfc)), t.push("</PP_AEWFC>");
+		if (e.paw.psWfcs.length > 0) for (let n of e.paw.psWfcs) t.push(`<PP_PSWFC l="${n.l}" label="${n.label}">`), t.push(L(n.aewfc)), t.push("</PP_PSWFC>");
 		t.push("</PP_PAW>"), t.push("");
 	}
 	if (e.gipaw) {
@@ -11626,7 +11630,7 @@ function jc(e) {
 			t.push(`<PP_GIPAW_CORE_ORBITALS number_of_core_orbitals="${e.gipaw.coreOrbitals.length}">`);
 			for (let n = 0; n < e.gipaw.coreOrbitals.length; n++) {
 				let r = e.gipaw.coreOrbitals[n];
-				t.push(`<PP_GIPAW_CORE_ORBITAL.${n + 1} n="${r.n}" l="${r.l}">`), r.orbital.length > 0 && t.push(R(r.orbital)), t.push(`</PP_GIPAW_CORE_ORBITAL.${n + 1}>`);
+				t.push(`<PP_GIPAW_CORE_ORBITAL.${n + 1} n="${r.n}" l="${r.l}">`), r.orbital.length > 0 && t.push(L(r.orbital)), t.push(`</PP_GIPAW_CORE_ORBITAL.${n + 1}>`);
 			}
 			t.push("</PP_GIPAW_CORE_ORBITALS>");
 		}
@@ -11634,33 +11638,33 @@ function jc(e) {
 			t.push("<PP_GIPAW_ORBITALS>");
 			for (let n = 0; n < e.gipaw.orbitals.length; n++) {
 				let r = e.gipaw.orbitals[n];
-				t.push(`<PP_GIPAW_ORBITAL.${n + 1} l="${r.l}" label="${gc(r.label)}">`), t.push("<PP_GIPAW_ORBITAL_AE>"), t.push(R(r.aeOrbital)), t.push("</PP_GIPAW_ORBITAL_AE>"), t.push("<PP_GIPAW_ORBITAL_PS>"), t.push(R(r.psOrbital)), t.push("</PP_GIPAW_ORBITAL_PS>"), t.push(`</PP_GIPAW_ORBITAL.${n + 1}>`);
+				t.push(`<PP_GIPAW_ORBITAL.${n + 1} l="${r.l}" label="${_c(r.label)}">`), t.push("<PP_GIPAW_ORBITAL_AE>"), t.push(L(r.aeOrbital)), t.push("</PP_GIPAW_ORBITAL_AE>"), t.push("<PP_GIPAW_ORBITAL_PS>"), t.push(L(r.psOrbital)), t.push("</PP_GIPAW_ORBITAL_PS>"), t.push(`</PP_GIPAW_ORBITAL.${n + 1}>`);
 			}
 			t.push("</PP_GIPAW_ORBITALS>");
 		}
-		(e.gipaw.vlocAe.length > 0 || e.gipaw.vlocPs.length > 0) && (t.push("<PP_GIPAW_VLOCAL>"), e.gipaw.vlocAe.length > 0 && (t.push("<GIPAW_VLOCAL_AE>"), t.push(R(e.gipaw.vlocAe)), t.push("</GIPAW_VLOCAL_AE>")), e.gipaw.vlocPs.length > 0 && (t.push("<GIPAW_VLOCAL_PS>"), t.push(R(e.gipaw.vlocPs)), t.push("</GIPAW_VLOCAL_PS>")), t.push("</PP_GIPAW_VLOCAL>")), t.push("</PP_GIPAW>"), t.push("");
+		(e.gipaw.vlocAe.length > 0 || e.gipaw.vlocPs.length > 0) && (t.push("<PP_GIPAW_VLOCAL>"), e.gipaw.vlocAe.length > 0 && (t.push("<GIPAW_VLOCAL_AE>"), t.push(L(e.gipaw.vlocAe)), t.push("</GIPAW_VLOCAL_AE>")), e.gipaw.vlocPs.length > 0 && (t.push("<GIPAW_VLOCAL_PS>"), t.push(L(e.gipaw.vlocPs)), t.push("</GIPAW_VLOCAL_PS>")), t.push("</PP_GIPAW_VLOCAL>")), t.push("</PP_GIPAW>"), t.push("");
 	}
 	return t.push("</UPF>"), t.join("\n");
 }
 //#endregion
 //#region lib/core/io/pseudo/upf-v1.ts
-function Mc(e, t) {
+function Nc(e, t) {
 	let n = `<${t}>`, r = `</${t}>`, i = e.indexOf(n);
 	if (i === -1) return null;
 	let a = e.indexOf(r, i);
 	return a === -1 ? null : e.substring(i + n.length, a);
 }
-function Nc(e, t) {
-	return Mc(e, t);
+function Pc(e, t) {
+	return Nc(e, t);
 }
-function Pc(e) {
+function Fc(e) {
 	return e.split("\n").filter((e) => e.trim().length > 0);
 }
-function Fc(e) {
+function Ic(e) {
 	if (!e.trim().split("\n")[0].trim().match(/^(\d+)/)) throw Error("Not a UPF v1 file: first line is not a version number");
-	let t = Mc(e, "PP_HEADER");
+	let t = Nc(e, "PP_HEADER");
 	if (!t) throw Error("Missing PP_HEADER section");
-	let n = Pc(t), r = "X", i = "NC", a = "", o = 0, s = 0, c = 0, l = 0, u = 0, d = !1;
+	let n = Fc(t), r = "X", i = "NC", a = "", o = 0, s = 0, c = 0, l = 0, u = 0, d = !1;
 	for (let e of n) {
 		let t = e.trim(), n = t.match(/^['"]?([A-Z][a-z]?)['"]?(?:\s|$)/);
 		n && (r = n[1]), (t.includes("'NC'") || t.includes("\"NC\"") || t.includes("NC")) && (i = "NC"), (t.includes("'US'") || t.includes("\"US\"") || t.includes("US")) && (i = "US"), (t.includes("'PAW'") || t.includes("\"PAW\"") || t.includes("PAW")) && (i = "PAW");
@@ -11675,9 +11679,9 @@ function Fc(e) {
 		let g = t.match(/(\d+)\s+(\d+)\s+(?:nwfc|nbeta)/i);
 		g && (l = parseInt(g[1]), u = parseInt(g[2])), (t.includes(".true.") || t.includes("T")) && (d = !0);
 	}
-	let f = Mc(e, "PP_MESH"), p = /* @__PURE__ */ new Float64Array(), m = /* @__PURE__ */ new Float64Array();
+	let f = Nc(e, "PP_MESH"), p = /* @__PURE__ */ new Float64Array(), m = /* @__PURE__ */ new Float64Array();
 	if (f) {
-		let e = Nc(f, "PP_R"), t = Nc(f, "PP_RAB");
+		let e = Pc(f, "PP_R"), t = Pc(f, "PP_RAB");
 		e && (p = mc(e)), t && (m = mc(t));
 	}
 	if (p.length === 0) throw Error("Empty or missing PP_R section");
@@ -11687,13 +11691,13 @@ function Fc(e) {
 		rmax: p[p.length - 1],
 		r: p,
 		rab: m
-	}, g = Mc(e, "PP_LOCAL");
+	}, g = Nc(e, "PP_LOCAL");
 	if (!g) throw Error("Missing PP_LOCAL section");
-	let _ = { vloc: mc(g) }, v = Mc(e, "PP_NONLOCAL"), y = [], b = [];
+	let _ = { vloc: mc(g) }, v = Nc(e, "PP_NONLOCAL"), y = [], b = [];
 	if (v) {
 		let e = v.match(/<PP_BETA[^>]*>([\s\S]*?)<\/PP_BETA>/g);
 		if (e) for (let t of e) {
-			let e = Pc(t.replace(/<\/?PP_BETA[^>]*>/g, ""));
+			let e = Fc(t.replace(/<\/?PP_BETA[^>]*>/g, ""));
 			if (e.length >= 2) {
 				let t = e[0].trim().split(/\s+/), n = t.length >= 2 ? parseInt(t[1]) : 0, r = t.length >= 3 ? t[2].replace(/['"]/g, "") : `l=${n}`, i = e[1].trim().split(/\s+/), a = i.length >= 1 ? parseInt(i[0]) : 0, o = mc(e.slice(1).join("\n").replace(/^\s*\d+\s+/gm, ""));
 				y.push({
@@ -11705,9 +11709,9 @@ function Fc(e) {
 				});
 			}
 		}
-		let t = Mc(v, "PP_DIJ");
+		let t = Nc(v, "PP_DIJ");
 		if (t) {
-			let e = Pc(t);
+			let e = Fc(t);
 			for (let t of e) {
 				let e = t.trim().split(/\s+/).filter(Boolean);
 				if (e.length >= 3) {
@@ -11724,9 +11728,9 @@ function Fc(e) {
 	let x = {
 		betas: y,
 		dij: b
-	}, S = Mc(e, "PP_PSWFC"), C = [];
+	}, S = Nc(e, "PP_PSWFC"), C = [];
 	if (S) {
-		let e = Pc(S), t = 0;
+		let e = Fc(S), t = 0;
 		for (; t < e.length;) {
 			let n = e[t].trim().match(/['"]?(\w+)['"]?\s+(\d+)\s+([\d.]+)/);
 			if (n) {
@@ -11744,7 +11748,7 @@ function Fc(e) {
 			} else t++;
 		}
 	}
-	let w = Mc(e, "PP_RHOATOM"), T = w ? mc(w) : new Float64Array(c);
+	let w = Nc(e, "PP_RHOATOM"), T = w ? mc(w) : new Float64Array(c);
 	return {
 		format: "UPF1",
 		version: "1.0.0",
@@ -11779,56 +11783,56 @@ function Fc(e) {
 		rhoatom: T
 	};
 }
-function Ic(e) {
+function Lc(e) {
 	let t = [];
 	t.push("     0"), t.push("<PP_HEADER>"), t.push(`  '${e.header.element}'`), t.push(`  '${e.header.pseudoType}'`), t.push(`  ${e.header.coreCorrection ? ".true." : ".false."}          nlcc`), t.push(`  '${e.header.functional}'          dft`), t.push(`  ${e.header.zValence.toFixed(8)}          zp`), t.push(`  ${e.header.totalPsenergy.toFixed(8)}          etotps`), t.push(`  ${e.header.wfcCutoff.toFixed(2)}   ${e.header.rhoCutoff.toFixed(2)}          ecutwfc,ecutrho`), t.push(`     ${e.header.lMax}   'lmax'`), t.push(`     ${e.mesh.r.length}   'mesh'`), t.push(`     ${e.pswfc.length}   ${e.nonlocal.betas.length}   'nwfc nbeta'`);
 	for (let n of e.pswfc) t.push(`  '${n.label ?? "wfc"}'  ${n.l}  ${n.occupation.toFixed(4)}`);
-	t.push("</PP_HEADER>"), t.push("<PP_MESH>"), t.push("<PP_R>"), t.push(R(e.mesh.r)), t.push("</PP_R>"), t.push("<PP_RAB>"), t.push(R(e.mesh.rab)), t.push("</PP_RAB>"), t.push("</PP_MESH>"), e.nlcc && (t.push("<PP_NLCC>"), t.push(R(e.nlcc)), t.push("</PP_NLCC>")), t.push("<PP_LOCAL>"), t.push(R(e.local.vloc)), t.push("</PP_LOCAL>"), t.push("<PP_NONLOCAL>");
+	t.push("</PP_HEADER>"), t.push("<PP_MESH>"), t.push("<PP_R>"), t.push(L(e.mesh.r)), t.push("</PP_R>"), t.push("<PP_RAB>"), t.push(L(e.mesh.rab)), t.push("</PP_RAB>"), t.push("</PP_MESH>"), e.nlcc && (t.push("<PP_NLCC>"), t.push(L(e.nlcc)), t.push("</PP_NLCC>")), t.push("<PP_LOCAL>"), t.push(L(e.local.vloc)), t.push("</PP_LOCAL>"), t.push("<PP_NONLOCAL>");
 	for (let n = 0; n < e.nonlocal.betas.length; n++) {
 		let r = e.nonlocal.betas[n];
-		t.push("<PP_BETA>"), t.push(`    ${n + 1}    ${r.angularMomentum}  '${r.label}'`), t.push(`    ${e.mesh.r.length}`), t.push(R(r.beta)), t.push("</PP_BETA>");
+		t.push("<PP_BETA>"), t.push(`    ${n + 1}    ${r.angularMomentum}  '${r.label}'`), t.push(`    ${e.mesh.r.length}`), t.push(L(r.beta)), t.push("</PP_BETA>");
 	}
 	t.push("<PP_DIJ>");
-	for (let [n, r, i] of e.nonlocal.dij) t.push(`  ${n}  ${r}  ${L(i)}`);
+	for (let [n, r, i] of e.nonlocal.dij) t.push(`  ${n}  ${r}  ${I(i)}`);
 	if (t.push("</PP_DIJ>"), t.push("</PP_NONLOCAL>"), e.pswfc.length > 0) {
 		t.push("<PP_PSWFC>");
-		for (let n of e.pswfc) t.push(`  '${n.label ?? "wfc"}'  ${n.l}  ${n.occupation.toFixed(8)}`), t.push(R(n.chi));
+		for (let n of e.pswfc) t.push(`  '${n.label ?? "wfc"}'  ${n.l}  ${n.occupation.toFixed(8)}`), t.push(L(n.chi));
 		t.push("</PP_PSWFC>");
 	}
-	return t.push("<PP_RHOATOM>"), t.push(R(e.rhoatom)), t.push("</PP_RHOATOM>"), t.join("\n");
+	return t.push("<PP_RHOATOM>"), t.push(L(e.rhoatom)), t.push("</PP_RHOATOM>"), t.join("\n");
 }
 //#endregion
 //#region lib/core/io/pseudo/elements.ts
-var Lc = /* @__PURE__ */ new Map();
-for (let [e, t] of Object.entries(Ln)) Lc.set(t.symbol, Number(e));
-function Rc(e) {
+var Rc = /* @__PURE__ */ new Map();
+for (let [e, t] of Object.entries(Ln)) Rc.set(t.symbol, Number(e));
+function zc(e) {
 	return Ln[Math.round(e)]?.symbol ?? "X";
 }
-function zc(e) {
-	return Lc.get(e) ?? 0;
+function Bc(e) {
+	return Rc.get(e) ?? 0;
 }
 //#endregion
 //#region lib/core/io/pseudo/fhi.ts
-function Bc(e) {
+function Vc(e) {
 	let t = e.split("\n").find((e) => e.trim().length > 0);
 	if (!t) throw Error("FHI file too short to parse");
-	return /^\s*\d/.test(t) ? Vc(e) : Hc(e);
+	return /^\s*\d/.test(t) ? Hc(e) : Uc(e);
 }
-function Vc(e) {
+function Hc(e) {
 	let t = e.split("\n").filter((e) => e.trim().length > 0);
 	if (t.length < 4) throw Error("FHI file too short to parse");
-	let n = t[0].trim().split(/\s+/), r = F(n[0]), i = I(n[1]), a = i - 1, o = 1;
+	let n = t[0].trim().split(/\s+/), r = F(n[0]), i = hc(n[1]), a = i - 1, o = 1;
 	for (; o < t.length; o++) {
 		let e = t[o].trim().split(/\s+/).filter(Boolean);
-		if (e.length >= 2 && I(e[0]) > 0) break;
+		if (e.length >= 2 && hc(e[0]) > 0) break;
 	}
-	let s = t[o].trim().split(/\s+/).filter(Boolean), c = I(s[0]), l = F(s[1]), u = [], d = [];
+	let s = t[o].trim().split(/\s+/).filter(Boolean), c = hc(s[0]), l = F(s[1]), u = [], d = [];
 	for (let e = 0; e <= a; e++) d.push(new Float64Array(c));
 	let f = !1, p = [];
 	for (let e = o + 1; e < t.length && u.length < c; e++) {
 		let n = t[e].trim().split(/\s+/).filter(Boolean);
 		if (n.length < 3) continue;
-		I(n[0]);
+		hc(n[0]);
 		let r = F(n[1]);
 		for (let e = 0; e <= a && e + 2 < n.length; e++) d[e][u.length] = F(n[e + 2]);
 		let o = i + 2;
@@ -11886,57 +11890,57 @@ function Vc(e) {
 		nlcc: f ? new Float64Array(p) : void 0
 	};
 }
-function Hc(e) {
-	let t = e.split("\n"), n = Vc(t.slice(7).join("\n"));
+function Uc(e) {
+	let t = e.split("\n"), n = Hc(t.slice(7).join("\n"));
 	if (t.length >= 3) {
 		let e = t[1].trim().split(/\s+/);
 		if (e.length >= 1) {
 			let t = parseFloat(e[0]);
-			t > 0 && (n.header.element = Rc(t));
+			t > 0 && (n.header.element = zc(t));
 		}
 		e.length >= 2 && (n.header.zValence = parseFloat(e[1]));
 		let r = t[2].trim().split(/\s+/);
 		if (r.length >= 3) {
-			let e = I(r[1]);
+			let e = hc(r[1]);
 			n.header.xcCode = e;
 		}
 	}
 	return n;
 }
-function Uc(e) {
+function Wc(e) {
 	let t = [], n = e.header.lMax + 1, r = e.mesh.r;
-	t.push(`${L(e.header.zValence, 20)}  ${n}`);
+	t.push(`${I(e.header.zValence, 20)}  ${n}`);
 	for (let e = 0; e < 9; e++) t.push("  0.0000    0.0000    0.0000   0.0000");
 	let i = e.mesh.dx ?? .01;
-	t.push(`${r.length.toString().padStart(6)}  ${L(i, 20)}`);
+	t.push(`${r.length.toString().padStart(6)}  ${I(i, 20)}`);
 	for (let n = 0; n < r.length; n++) {
-		let i = [(n + 1).toString().padStart(5), L(r[n], 20)];
+		let i = [(n + 1).toString().padStart(5), I(r[n], 20)];
 		if (e.semilocal && e.semilocal.length > 0) for (let t = 0; t <= e.header.lMax; t++) {
 			let r = e.semilocal.find((e) => e.l === t);
-			i.push(L(r ? r.vnl[n] : 0, 20));
+			i.push(I(r ? r.vnl[n] : 0, 20));
 		}
-		else for (let t = 0; t <= e.header.lMax; t++) i.push(L(e.local.vloc[n], 20));
-		e.nlcc && n < e.nlcc.length && i.push(L(e.nlcc[n], 20)), t.push(i.join(" "));
+		else for (let t = 0; t <= e.header.lMax; t++) i.push(I(e.local.vloc[n], 20));
+		e.nlcc && n < e.nlcc.length && i.push(I(e.nlcc[n], 20)), t.push(i.join(" "));
 	}
 	return t.join("\n");
 }
 //#endregion
 //#region lib/core/io/pseudo/psp8.ts
-function Wc(e) {
+function Gc(e) {
 	let t = e.split("\n").filter((e) => e.trim().length > 0);
 	if (t.length < 6) throw Error("PSP8 file too short to parse");
-	let n = 0, r = t[n++].trim(), i = t[n++].trim().split(/\s+/), a = F(i[0]), o = F(i[1]), s = i.length > 2 ? i[2] : "", c = t[n++].trim().split(/\s+/), l = I(c[0]);
+	let n = 0, r = t[n++].trim(), i = t[n++].trim().split(/\s+/), a = F(i[0]), o = F(i[1]), s = i.length > 2 ? i[2] : "", c = t[n++].trim().split(/\s+/), l = hc(c[0]);
 	if (l !== 8) throw Error(`Expected pspcod=8 for PSP8 format, got ${l}`);
-	let u = I(c[1]), d = I(c[2]), f = I(c[3]), p = I(c[4]), m = t[n++].trim().split(/\s+/);
+	let u = hc(c[1]), d = hc(c[2]), f = hc(c[3]), p = hc(c[4]), m = t[n++].trim().split(/\s+/);
 	F(m[0]);
 	let h = F(m[1]);
 	m.length > 2 && F(m[2]);
 	let g = t[n++].trim().split(/\s+/), _ = [];
-	for (let e = 0; e <= d; e++) _.push(e < g.length ? I(g[e]) : 0);
-	let v = I(t[n++].trim()), y = [];
+	for (let e = 0; e <= d; e++) _.push(e < g.length ? hc(g[e]) : 0);
+	let v = hc(t[n++].trim()), y = [];
 	if (v === 2 || v === 3) {
 		let e = t[n++].trim().split(/\s+/);
-		for (let t = 1; t <= d; t++) y.push(t - 1 < e.length ? I(e[t - 1]) : 0);
+		for (let t = 1; t <= d; t++) y.push(t - 1 < e.length ? hc(e[t - 1]) : 0);
 	}
 	let b = new Float64Array(p);
 	for (let e = 0; e < p; e++) b[e] = e * (p > 1 ? (b[p - 1] || 1) / (p - 1) : 0);
@@ -11946,12 +11950,12 @@ function Wc(e) {
 		let e = new Float64Array(p);
 		for (let r = 0; r < p && n < t.length; r++) {
 			let i = t[n++].trim().split(/\s+/);
-			i.length >= 3 && (I(i[0]), r === 0 && (b[r] = F(i[1])), r > 0 && (b[r] = F(i[1])), e[r] = F(i[2]));
+			i.length >= 3 && (hc(i[0]), r === 0 && (b[r] = F(i[1])), r > 0 && (b[r] = F(i[1])), e[r] = F(i[2]));
 		}
 		S = e;
 	} else if (_[e] > 0) {
 		let r = t[n++].trim().split(/\s+/);
-		I(r[0]);
+		hc(r[0]);
 		let i = [];
 		for (let e = 1; e < r.length; e++) i.push(F(r[e]));
 		C.push(i);
@@ -12029,7 +12033,7 @@ function Wc(e) {
 		}
 		A += t;
 	}
-	let ee = Rc(a), te = Kc(u);
+	let ee = zc(a), te = qc(u);
 	return {
 		format: "PSP8",
 		version: "2.0.1",
@@ -12072,10 +12076,10 @@ function Wc(e) {
 		nlcc: w
 	};
 }
-function Gc(e) {
+function Kc(e) {
 	let t = [], n = e.header.lMax, r = e.mesh.r.length, i = e.header.lLocal ?? 0, a = Array(n + 1).fill(0);
 	for (let t of e.nonlocal.betas) t.angularMomentum <= n && a[t.angularMomentum]++;
-	let o = zc(e.header.element);
+	let o = Bc(e.header.element);
 	t.push(e.header.generated ?? `${e.header.element} ${e.header.functional}`);
 	let s = e.header.date ?? "000000";
 	t.push(`${o.toFixed(4).padStart(12)} ${e.header.zValence.toFixed(4).padStart(12)} ${s.padStart(8)}`), t.push(`     8 ${e.header.xcCode ?? 0} ${n} ${i} ${r}     0`);
@@ -12088,21 +12092,21 @@ function Gc(e) {
 			let n = u + t, r = l.find(([e, t]) => e === n && t === n);
 			return r ? r[2] : 1;
 		});
-		t.push(`   ${o}  ${c.map((e) => L(e)).join(" ")}`);
+		t.push(`   ${o}  ${c.map((e) => I(e)).join(" ")}`);
 		for (let n = 0; n < r; n++) {
-			let r = [(n + 1).toString().padStart(5), L(e.mesh.r[n])];
-			for (let e of s) r.push(L(e.beta[n] ?? 0));
+			let r = [(n + 1).toString().padStart(5), I(e.mesh.r[n])];
+			for (let e of s) r.push(I(e.beta[n] ?? 0));
 			t.push(r.join(" "));
 		}
 		u += s.length;
 	}
 	t.push(`   ${i}`);
-	for (let n = 0; n < r; n++) t.push(`${(n + 1).toString().padStart(5)} ${L(e.mesh.r[n])} ${L(e.local.vloc[n])}`);
-	if (e.nlcc) for (let n = 0; n < r; n++) t.push(`${(n + 1).toString().padStart(5)} ${L(e.mesh.r[n])} ${L(e.nlcc[n])}`);
-	if (e.header.extensionSwitch === 1 || e.header.extensionSwitch === 3) for (let n = 0; n < r; n++) t.push(`${(n + 1).toString().padStart(5)} ${L(e.mesh.r[n])} ${L(e.rhoatom[n])}`);
+	for (let n = 0; n < r; n++) t.push(`${(n + 1).toString().padStart(5)} ${I(e.mesh.r[n])} ${I(e.local.vloc[n])}`);
+	if (e.nlcc) for (let n = 0; n < r; n++) t.push(`${(n + 1).toString().padStart(5)} ${I(e.mesh.r[n])} ${I(e.nlcc[n])}`);
+	if (e.header.extensionSwitch === 1 || e.header.extensionSwitch === 3) for (let n = 0; n < r; n++) t.push(`${(n + 1).toString().padStart(5)} ${I(e.mesh.r[n])} ${I(e.rhoatom[n])}`);
 	return t.join("\n");
 }
-function Kc(e) {
+function qc(e) {
 	return {
 		1: "LDA (PW)",
 		2: "LDA (PW92)",
@@ -12114,16 +12118,16 @@ function Kc(e) {
 }
 //#endregion
 //#region lib/core/io/pseudo/psml.ts
-var qc = "http://esl.cecam.org/PSML/ns/1.2";
-function Jc(e) {
+var Jc = "http://esl.cecam.org/PSML/ns/1.2";
+function Yc(e) {
 	let t = e.indexOf(":");
 	return t >= 0 ? e.substring(t + 1) : e;
 }
-var Yc = new Hs({
+var Xc = new Hs({
 	ignoreAttributes: !1,
 	attributeNamePrefix: "@_",
 	isArray: (e) => {
-		let t = Jc(e);
+		let t = Yc(e);
 		return t === "provenance" || t === "slps" || t === "proj" || t === "pswf" || t === "shell" || t === "functional";
 	}
 });
@@ -12133,24 +12137,24 @@ new fc({
 	format: !0,
 	suppressBooleanAttributes: !1
 });
-function Xc(e) {
-	let t = Yc.parse(e), n = t.psml ?? t[`${qc}:psml`] ?? t, r = n.provenance, i;
+function Zc(e) {
+	let t = Xc.parse(e), n = t.psml ?? t[`${Jc}:psml`] ?? t, r = n.provenance, i;
 	if (r) {
-		let e = U(r);
+		let e = H(r);
 		if (e.length > 0) {
 			let t = e[0];
 			i = {
-				creator: z(t, "creator"),
-				date: z(t, "date")
+				creator: R(t, "creator"),
+				date: R(t, "date")
 			};
 		}
 	}
-	let a = n["pseudo-atom-spec"] ?? {}, o = z(a, "atomic-label") || Rc(V(a, "atomic-number")), s = B(a, "z-pseudo"), c = z(a, "relativity") || "scalar", l = z(a, "core-corrections") === "yes", u = a["exchange-correlation"]?.["libxc-info"], d = "";
-	u && (d = U(u.functional).map((e) => z(e, "name")).join("+"));
+	let a = n["pseudo-atom-spec"] ?? {}, o = R(a, "atomic-label") || zc(B(a, "atomic-number")), s = z(a, "z-pseudo"), c = R(a, "relativity") || "scalar", l = R(a, "core-corrections") === "yes", u = a["exchange-correlation"]?.["libxc-info"], d = "";
+	u && (d = H(u.functional).map((e) => R(e, "name")).join("+"));
 	let f = n.grid, p = /* @__PURE__ */ new Float64Array();
 	if (f) {
 		let e = f["grid-data"];
-		e && (p = mc(H(e)));
+		e && (p = mc(V(e)));
 	}
 	if (p.length === 0) throw Error("Missing or empty grid in PSML file");
 	let m = new Float64Array(p.length);
@@ -12164,26 +12168,26 @@ function Xc(e) {
 	}, g = n["local-potential"], _ = new Float64Array(p.length);
 	if (g) {
 		let e = g.radfunc?.data;
-		e && (_ = mc(H(e)));
+		e && (_ = mc(V(e)));
 	}
-	let v = n["semilocal-potentials"], y = [], b = U(v);
+	let v = n["semilocal-potentials"], y = [], b = H(v);
 	if (b.length > 0) {
-		let e = U(b[0].slps);
+		let e = H(b[0].slps);
 		for (let t of e) {
-			let e = Qc(z(t, "l")), n = t.radfunc?.data, r = n ? mc(H(n)) : new Float64Array(p.length);
+			let e = $c(R(t, "l")), n = t.radfunc?.data, r = n ? mc(V(n)) : new Float64Array(p.length);
 			y.push({
 				l: e,
 				vnl: r
 			});
 		}
 	}
-	let x = n["nonlocal-projectors"], S = [], C = U(x);
+	let x = n["nonlocal-projectors"], S = [], C = H(x);
 	if (C.length > 0) {
-		let e = U(C[0].proj);
+		let e = H(C[0].proj);
 		for (let t of e) {
-			let e = Qc(z(t, "l"));
-			B(t, "ekb");
-			let n = t.radfunc?.data, r = n ? mc(H(n)) : new Float64Array(p.length);
+			let e = $c(R(t, "l"));
+			z(t, "ekb");
+			let n = t.radfunc?.data, r = n ? mc(V(n)) : new Float64Array(p.length);
 			S.push({
 				angularMomentum: e,
 				ultrasoftCutoffRadius: 0,
@@ -12192,11 +12196,11 @@ function Xc(e) {
 			});
 		}
 	}
-	let w = [], T = U(x);
+	let w = [], T = H(x);
 	if (T.length > 0) {
-		let e = U(T[0].proj), t = 1;
+		let e = H(T[0].proj), t = 1;
 		for (let n of e) {
-			let e = B(n, "ekb");
+			let e = z(n, "ekb");
 			w.push([
 				t,
 				t,
@@ -12204,11 +12208,11 @@ function Xc(e) {
 			]), t++;
 		}
 	}
-	let E = U(n["pseudo-wave-functions"]), D = [];
+	let E = H(n["pseudo-wave-functions"]), D = [];
 	if (E.length > 0) {
-		let e = U(E[0].pswf);
+		let e = H(E[0].pswf);
 		for (let t of e) {
-			let e = Qc(z(t, "l")), n = V(t, "n"), r = t.radfunc?.data, i = r ? mc(H(r)) : new Float64Array(p.length);
+			let e = $c(R(t, "l")), n = B(t, "n"), r = t.radfunc?.data, i = r ? mc(V(r)) : new Float64Array(p.length);
 			D.push({
 				l: e,
 				occupation: 0,
@@ -12221,12 +12225,12 @@ function Xc(e) {
 	let O = n["valence-charge"], k = new Float64Array(p.length);
 	if (O) {
 		let e = O.radfunc?.data;
-		e && (k = mc(H(e)));
+		e && (k = mc(V(e)));
 	}
 	let A = n["pseudocore-charge"], j;
 	if (A) {
 		let e = A.radfunc?.data;
-		e && (j = mc(H(e)));
+		e && (j = mc(V(e)));
 	}
 	return {
 		format: "PSML",
@@ -12268,15 +12272,15 @@ function Xc(e) {
 		nlcc: j
 	};
 }
-function Zc(e) {
+function Qc(e) {
 	let t = e.mesh.r, n = t.length, r = "<?xml version=\"1.0\" encoding=\"UTF-8\" ?>\n";
 	if (r += "<psml version=\"1.2\" energy_unit=\"hartree\" length_unit=\"bohr\" uuid=\"matsci-parse\">\n", e.provenance) {
 		let t = e.provenance.creator ?? "matsci-parse", n = e.provenance.date ?? (/* @__PURE__ */ new Date()).toISOString().split("T")[0];
 		r += `  <provenance creator="${t}" date="${n}">\n`, r += "    <annotation type=\"generated-by\" value=\"matsci-parse pseudopotential library\" />\n", r += "  </provenance>\n";
 	}
-	if (r += `  <pseudo-atom-spec atomic-label="${e.header.element}" atomic-number="${zc(e.header.element)}" z-pseudo="${e.header.zValence}" relativity="${e.header.relativistic}" core-corrections="${e.header.coreCorrection ? "yes" : "no"}">\n`, e.header.functional && (r += "    <exchange-correlation>\n", r += "      <libxc-info number-of-functionals=\"0\">\n", r += `        <functional name="${e.header.functional}" />\n`, r += "      </libxc-info>\n", r += "    </exchange-correlation>\n"), r += "  </pseudo-atom-spec>\n", r += `  <grid npts="${n}">\n`, r += "    <grid-data>\n", r += `      ${Array.from(t).map((e) => L(e).trim()).join("  ")}\n`, r += "    </grid-data>\n", r += "  </grid>\n", r += "  <local-potential>\n", r += "    <radfunc>\n", r += `      <data npts="${n}">\n`, r += `        ${R(e.local.vloc)}\n`, r += "      </data>\n", r += "    </radfunc>\n", r += "  </local-potential>\n", e.semilocal && e.semilocal.length > 0) {
+	if (r += `  <pseudo-atom-spec atomic-label="${e.header.element}" atomic-number="${Bc(e.header.element)}" z-pseudo="${e.header.zValence}" relativity="${e.header.relativistic}" core-corrections="${e.header.coreCorrection ? "yes" : "no"}">\n`, e.header.functional && (r += "    <exchange-correlation>\n", r += "      <libxc-info number-of-functionals=\"0\">\n", r += `        <functional name="${e.header.functional}" />\n`, r += "      </libxc-info>\n", r += "    </exchange-correlation>\n"), r += "  </pseudo-atom-spec>\n", r += `  <grid npts="${n}">\n`, r += "    <grid-data>\n", r += `      ${Array.from(t).map((e) => I(e).trim()).join("  ")}\n`, r += "    </grid-data>\n", r += "  </grid>\n", r += "  <local-potential>\n", r += "    <radfunc>\n", r += `      <data npts="${n}">\n`, r += `        ${L(e.local.vloc)}\n`, r += "      </data>\n", r += "    </radfunc>\n", r += "  </local-potential>\n", e.semilocal && e.semilocal.length > 0) {
 		r += "  <semilocal-potentials set=\"scalar_relativistic\">\n";
-		for (let t of e.semilocal) r += `    <slps l="${$c(t.l)}" n="${t.l + 1}" rc="0">\n`, r += "      <radfunc>\n", r += `        <data npts="${n}">${R(t.vnl)}</data>\n`, r += "      </radfunc>\n", r += "    </slps>\n";
+		for (let t of e.semilocal) r += `    <slps l="${el(t.l)}" n="${t.l + 1}" rc="0">\n`, r += "      <radfunc>\n", r += `        <data npts="${n}">${L(t.vnl)}</data>\n`, r += "      </radfunc>\n", r += "    </slps>\n";
 		r += "  </semilocal-potentials>\n";
 	}
 	if (e.nonlocal.betas.length > 0) {
@@ -12284,18 +12288,18 @@ function Zc(e) {
 		let t = 1;
 		for (let i of e.nonlocal.betas) {
 			let a = e.nonlocal.dij.find(([e]) => e === t), o = a ? a[2] : 1;
-			r += `    <proj l="${$c(i.angularMomentum)}" seq="${t}" ekb="${L(o).trim()}" type="kb">\n`, r += "      <radfunc>\n", r += `        <data npts="${n}">${R(i.beta)}</data>\n`, r += "      </radfunc>\n", r += "    </proj>\n", t++;
+			r += `    <proj l="${el(i.angularMomentum)}" seq="${t}" ekb="${I(o).trim()}" type="kb">\n`, r += "      <radfunc>\n", r += `        <data npts="${n}">${L(i.beta)}</data>\n`, r += "      </radfunc>\n", r += "    </proj>\n", t++;
 		}
 		r += "  </nonlocal-projectors>\n";
 	}
 	if (e.pswfc.length > 0) {
 		r += "  <pseudo-wave-functions set=\"pseudo\">\n";
-		for (let t of e.pswfc) r += `    <pswf l="${$c(t.l)}" n="${t.n ?? t.l + 1}">\n`, r += "      <radfunc>\n", r += `        <data npts="${n}">${R(t.chi)}</data>\n`, r += "      </radfunc>\n", r += "    </pswf>\n";
+		for (let t of e.pswfc) r += `    <pswf l="${el(t.l)}" n="${t.n ?? t.l + 1}">\n`, r += "      <radfunc>\n", r += `        <data npts="${n}">${L(t.chi)}</data>\n`, r += "      </radfunc>\n", r += "    </pswf>\n";
 		r += "  </pseudo-wave-functions>\n";
 	}
-	return e.rhoatom.length > 0 && (r += `  <valence-charge total-charge="${e.header.zValence}">\n`, r += "    <radfunc>\n", r += `      <data npts="${n}">${R(e.rhoatom)}</data>\n`, r += "    </radfunc>\n", r += "  </valence-charge>\n"), e.nlcc && e.nlcc.length > 0 && (r += "  <pseudocore-charge>\n", r += "    <radfunc>\n", r += `      <data npts="${e.nlcc.length}">${R(e.nlcc)}</data>\n`, r += "    </radfunc>\n", r += "  </pseudocore-charge>\n"), r += "</psml>\n", r;
+	return e.rhoatom.length > 0 && (r += `  <valence-charge total-charge="${e.header.zValence}">\n`, r += "    <radfunc>\n", r += `      <data npts="${n}">${L(e.rhoatom)}</data>\n`, r += "    </radfunc>\n", r += "  </valence-charge>\n"), e.nlcc && e.nlcc.length > 0 && (r += "  <pseudocore-charge>\n", r += "    <radfunc>\n", r += `      <data npts="${e.nlcc.length}">${L(e.nlcc)}</data>\n`, r += "    </radfunc>\n", r += "  </pseudocore-charge>\n"), r += "</psml>\n", r;
 }
-function Qc(e) {
+function $c(e) {
 	return {
 		s: 0,
 		p: 1,
@@ -12304,12 +12308,12 @@ function Qc(e) {
 		g: 4
 	}[e.toLowerCase()] ?? 0;
 }
-function $c(e) {
+function el(e) {
 	return String.fromCharCode(115 + e);
 }
 //#endregion
 //#region lib/core/io/pseudo/gth.ts
-function el(e) {
+function tl(e) {
 	let t = [], n = e.split("\n"), r = 0;
 	for (; r < n.length;) {
 		let e = n[r].trim();
@@ -12356,7 +12360,7 @@ function el(e) {
 	}
 	return t;
 }
-function tl(e, t, n, r) {
+function nl(e, t, n, r) {
 	let i = new Float64Array(e.length), a = [
 		0,
 		0,
@@ -12370,33 +12374,33 @@ function tl(e, t, n, r) {
 			i[r] = -2 * t / (Math.sqrt(2 * Math.PI) * n) + a[0];
 			continue;
 		}
-		let s = o / n, c = s * s, l = ol(o / (Math.sqrt(2) * n)), u = Math.exp(-c / 2), d = -t / o * l, f = u * (a[0] + a[1] * c + a[2] * c * c + a[3] * c * c * c);
+		let s = o / n, c = s * s, l = sl(o / (Math.sqrt(2) * n)), u = Math.exp(-c / 2), d = -t / o * l, f = u * (a[0] + a[1] * c + a[2] * c * c + a[3] * c * c * c);
 		i[r] = d + f;
 	}
 	return i;
 }
-function nl(e, t, n, r) {
-	let i = new Float64Array(e.length), a = t + 2 * (n + 1) - 1, o = Math.sqrt(2) * (2 / (r * r)) ** (a + .5) / Math.sqrt(sl(a + .5));
+function rl(e, t, n, r) {
+	let i = new Float64Array(e.length), a = t + 2 * (n + 1) - 1, o = Math.sqrt(2) * (2 / (r * r)) ** (a + .5) / Math.sqrt(cl(a + .5));
 	for (let t = 0; t < e.length; t++) {
 		let n = e[t];
 		n < 1e-15 ? i[t] = a === 0 ? o : 0 : i[t] = o * n ** +a * Math.exp(-n * n / (2 * r * r));
 	}
 	return i;
 }
-function rl(e) {
-	let t = el(e);
+function il(e) {
+	let t = tl(e);
 	if (t.length === 0) throw Error("No GTH entries found in file");
-	return il(t[0]);
+	return al(t[0]);
 }
-function il(e) {
+function al(e) {
 	let t = e.nElec.reduce((e, t) => e + t, 0), n = e.channels.length > 0 ? e.channels.length - 1 : 0, r = /* @__PURE__ */ new Float64Array(500), i = /* @__PURE__ */ new Float64Array(500), a = Math.log(20) / 499;
 	for (let e = 0; e < 500; e++) r[e] = Math.exp(a * e), i[e] = r[e] * a;
 	r[0] = r[1] * .01, i[0] = r[0] * a;
-	let o = tl(r, t, e.rLoc, e.cexpPpl), s = [], c = [], l = 1;
+	let o = nl(r, t, e.rLoc, e.cexpPpl), s = [], c = [], l = 1;
 	for (let t = 0; t < e.channels.length; t++) {
 		let n = e.channels[t];
 		for (let e = 0; e < n.nprjPpnl; e++) {
-			let i = nl(r, t, e, n.r);
+			let i = rl(r, t, e, n.r);
 			s.push({
 				angularMomentum: t,
 				ultrasoftCutoffRadius: 0,
@@ -12462,7 +12466,7 @@ function il(e) {
 		gth: u
 	};
 }
-function al(e) {
+function ol(e) {
 	if (!e.gth) throw Error("Pseudopotential does not have GTH analytical parameters");
 	let t = [], n = e.gth;
 	t.push(`# ${e.header.element}  ${e.header.functional}`), t.push("# Element symbol  Name of the potential  Alias names"), t.push("# n_elec(s)  n_elec(p)  n_elec(d)  ..."), t.push("# r_loc   nexp_ppl        cexp_ppl(1) ... cexp_ppl(nexp_ppl)"), t.push("# nprj"), t.push(`${e.header.element} ${e.header.functional}`);
@@ -12473,23 +12477,23 @@ function al(e) {
 		for (let t of e.nonlocal.betas) r[t.angularMomentum] = Math.max(r[t.angularMomentum], 1);
 		r[0] === 0 && (r[0] = Math.round(e.header.zValence));
 	}
-	t.push(r.join("  ")), t.push(`${L(n.rLoc)}  ${n.cexpPpl.length}  ${n.cexpPpl.map((e) => L(e)).join("  ")}`), t.push(`${n.rPs.length}`);
+	t.push(r.join("  ")), t.push(`${I(n.rLoc)}  ${n.cexpPpl.length}  ${n.cexpPpl.map((e) => I(e)).join("  ")}`), t.push(`${n.rPs.length}`);
 	for (let e = 0; e < n.hprj.length; e++) {
 		let r = n.hprj[e], i = r.length;
-		t.push(`${L(n.rPs[e])}  ${i}`);
+		t.push(`${I(n.rPs[e])}  ${i}`);
 		for (let e = 0; e < i; e++) for (let n = e; n < i; n++) {
 			let i = r[e]?.[n] ?? 0;
-			t.push(L(i));
+			t.push(I(i));
 		}
 	}
 	return t.join("\n");
 }
-function ol(e) {
+function sl(e) {
 	let t = e >= 0 ? 1 : -1, n = Math.abs(e), r = 1 / (1 + .3275911 * n);
 	return t * (1 - ((((1.061405429 * r + -1.453152027) * r + 1.421413741) * r + -.284496736) * r + .254829592) * r * Math.exp(-n * n));
 }
-function sl(e) {
-	if (e < .5) return Math.PI / (Math.sin(Math.PI * e) * sl(1 - e));
+function cl(e) {
+	if (e < .5) return Math.PI / (Math.sin(Math.PI * e) * cl(1 - e));
 	--e;
 	let t = [
 		.9999999999998099,
@@ -12508,7 +12512,7 @@ function sl(e) {
 }
 //#endregion
 //#region lib/core/io/json.ts
-function cl(e) {
+function ll(e) {
 	return {
 		lattice: Array.from(e.lattice.basis.data),
 		sites: e.sites.map((e) => ({
@@ -12517,7 +12521,7 @@ function cl(e) {
 		}))
 	};
 }
-function ll(e) {
+function ul(e) {
 	return {
 		lattice: d(e.lattice),
 		sites: e.sites.map((e) => ({
@@ -12528,18 +12532,18 @@ function ll(e) {
 }
 //#endregion
 //#region lib/core/io/ase.ts
-function ul(e) {
+function dl(e) {
 	return e.__ndarray__[2];
 }
-function dl(e, t, n) {
+function fl(e, t, n) {
 	return { __ndarray__: [
 		e,
 		t,
 		n
 	] };
 }
-function fl(e) {
-	let t = ul(e.cell), n = d(new Float64Array(t)), r = ul(e.positions), i = ul(e.numbers), a = i.length, o = Array(a);
+function pl(e) {
+	let t = dl(e.cell), n = d(new Float64Array(t)), r = dl(e.positions), i = dl(e.numbers), a = i.length, o = Array(a);
 	for (let e = 0; e < a; e++) {
 		let t = i[e], a = Vn.get(t);
 		if (a === void 0) throw Error(`Unknown atomic number ${t}`);
@@ -12556,14 +12560,14 @@ function fl(e) {
 	let s = {
 		lattice: n,
 		sites: o
-	}, c = ul(e.pbc);
+	}, c = dl(e.pbc);
 	return c.some((e) => !e) && (s.pbc = [
 		c[0],
 		c[1],
 		c[2]
 	]), s;
 }
-function pl(e) {
+function ml(e) {
 	let t = e.lattice.basis.data, n = e.sites.length, r = Array(n * 3), i = Array(n);
 	for (let t = 0; t < n; t++) {
 		let n = e.sites[t], a = ue(e.lattice, n);
@@ -12578,23 +12582,23 @@ function pl(e) {
 		!0
 	];
 	return {
-		numbers: dl([n], "int64", i),
-		positions: dl([n, 3], "float64", r),
-		cell: dl([3, 3], "float64", Array.from(t)),
-		pbc: dl([3], "bool", a),
+		numbers: fl([n], "int64", i),
+		positions: fl([n, 3], "float64", r),
+		cell: fl([3, 3], "float64", Array.from(t)),
+		pbc: fl([3], "bool", a),
 		__ase_objtype__: "atoms"
 	};
 }
 //#endregion
 //#region lib/core/io/pymatgen.ts
-function ml(e) {
+function hl(e) {
 	let t = [];
 	for (let n of e) for (let e of n) t.push(e);
 	return t;
 }
-function hl(e) {
+function gl(e) {
 	let t = {
-		lattice: d(new Float64Array(ml(e.lattice.matrix))),
+		lattice: d(new Float64Array(hl(e.lattice.matrix))),
 		sites: e.sites.map((e) => {
 			let t = e.species[0];
 			if (t === void 0) throw Error("Site has no species");
@@ -12613,7 +12617,7 @@ function hl(e) {
 	};
 	return e.charge !== void 0 && (t.charge = e.charge), e.properties !== void 0 && (t.properties = e.properties), t;
 }
-function gl(e) {
+function _l(e) {
 	let t = e.lattice.basis.data, n = [
 		[
 			t[0],
@@ -12668,45 +12672,45 @@ function gl(e) {
 }
 //#endregion
 //#region lib/core/units/energy.ts
-var _l = {
+var vl = {
 	eV: 1,
 	Hartree: 27.2114,
 	Rydberg: 13.6057,
 	"kJ/mol": .0103643,
 	"kcal/mol": .0433641
-}, vl = {
+}, yl = {
 	Ha: "Hartree",
 	Ry: "Rydberg",
 	ev: "eV",
 	electronvolt: "eV"
-}, yl = {
-	conversions: _l,
-	aliases: vl,
+}, bl = {
+	conversions: vl,
+	aliases: yl,
 	convert(e, t, n) {
-		return Rr(e, t, n, _l, vl);
+		return Rr(e, t, n, vl, yl);
 	},
 	convertArray(e, t, n) {
-		return zr(e, t, n, _l, vl);
+		return zr(e, t, n, vl, yl);
 	}
-}, bl = {
+}, xl = {
 	rad: 1,
 	deg: Math.PI / 180,
 	grad: Math.PI / 200
-}, xl = {
+}, Sl = {
 	"°": "deg",
 	deg: "deg",
 	rad: "rad",
 	gon: "grad"
-}, Sl = {
-	conversions: bl,
-	aliases: xl,
+}, Cl = {
+	conversions: xl,
+	aliases: Sl,
 	convert(e, t, n) {
-		return Rr(e, t, n, bl, xl);
+		return Rr(e, t, n, xl, Sl);
 	},
 	convertArray(e, t, n) {
-		return zr(e, t, n, bl, xl);
+		return zr(e, t, n, xl, Sl);
 	}
-}, Cl = {
+}, wl = {
 	1: [1],
 	2: [2],
 	3: [
@@ -13327,8 +13331,8 @@ var _l = {
 	228: [527, 528],
 	229: [529],
 	230: [530]
-}, wl = 2 * 2 ** -52;
-function Tl() {
+}, Tl = 2 * 2 ** -52;
+function El() {
 	return [
 		[
 			1,
@@ -13347,7 +13351,7 @@ function Tl() {
 		]
 	];
 }
-function El() {
+function Dl() {
 	return [
 		[
 			-1,
@@ -13366,7 +13370,7 @@ function El() {
 		]
 	];
 }
-function Dl(e, t) {
+function Ol(e, t) {
 	let [n, r, i] = e, a = Math.sqrt(n * n + r * r + i * i), o = t / 2, s = Math.sin(o) / a, c = Math.cos(o), l = s * n, u = s * r, d = s * i, f = [
 		[
 			1 - 2 * (u * u + d * d),
@@ -13384,11 +13388,11 @@ function Dl(e, t) {
 			1 - 2 * (l * l + u * u)
 		]
 	];
-	for (let e = 0; e < 3; e++) for (let t = 0; t < 3; t++) Math.abs(f[e][t]) < wl && (f[e][t] = 0);
+	for (let e = 0; e < 3; e++) for (let t = 0; t < 3; t++) Math.abs(f[e][t]) < Tl && (f[e][t] = 0);
 	return f;
 }
-function Ol(e, t) {
-	let n = Dl(e, t + Math.PI);
+function kl(e, t) {
+	let n = Ol(e, t + Math.PI);
 	return [
 		[
 			-n[0][0],
@@ -13407,18 +13411,18 @@ function Ol(e, t) {
 		]
 	];
 }
-function kl(e) {
+function Al(e) {
 	switch (e.type) {
-		case "I": return Tl();
-		case "-I": return El();
-		case "R": return Dl(e.axis, e.angle);
-		case "S": return Ol(e.axis, e.angle);
+		case "I": return El();
+		case "-I": return Dl();
+		case "R": return Ol(e.axis, e.angle);
+		case "S": return kl(e.axis, e.angle);
 	}
 }
-function Al(e) {
-	return e.map(kl);
+function jl(e) {
+	return e.map(Al);
 }
-var G = { type: "I" }, jl = { type: "-I" }, K = (e) => ({
+var W = { type: "I" }, Ml = { type: "-I" }, G = (e) => ({
 	type: "R",
 	axis: [
 		0,
@@ -13426,7 +13430,7 @@ var G = { type: "I" }, jl = { type: "-I" }, K = (e) => ({
 		1
 	],
 	angle: e
-}), Ml = (e) => ({
+}), Nl = (e) => ({
 	type: "R",
 	axis: [
 		1,
@@ -13434,7 +13438,7 @@ var G = { type: "I" }, jl = { type: "-I" }, K = (e) => ({
 		0
 	],
 	angle: e
-}), Nl = (e) => ({
+}), Pl = (e) => ({
 	type: "R",
 	axis: [
 		0,
@@ -13442,11 +13446,11 @@ var G = { type: "I" }, jl = { type: "-I" }, K = (e) => ({
 		0
 	],
 	angle: e
-}), q = (e, t) => ({
+}), K = (e, t) => ({
 	type: "R",
 	axis: e,
 	angle: t
-}), Pl = (e) => ({
+}), Fl = (e) => ({
 	type: "S",
 	axis: [
 		1,
@@ -13454,7 +13458,7 @@ var G = { type: "I" }, jl = { type: "-I" }, K = (e) => ({
 		0
 	],
 	angle: e
-}), Fl = (e) => ({
+}), Il = (e) => ({
 	type: "S",
 	axis: [
 		0,
@@ -13462,7 +13466,7 @@ var G = { type: "I" }, jl = { type: "-I" }, K = (e) => ({
 		0
 	],
 	angle: e
-}), J = (e) => ({
+}), q = (e) => ({
 	type: "S",
 	axis: [
 		0,
@@ -13470,37 +13474,37 @@ var G = { type: "I" }, jl = { type: "-I" }, K = (e) => ({
 		1
 	],
 	angle: e
-}), Y = (e, t) => ({
+}), J = (e, t) => ({
 	type: "S",
 	axis: e,
 	angle: t
-}), Il = Math.sqrt(3), Ll = [
+}), Ll = Math.sqrt(3), Rl = [
 	-1,
-	Il,
+	Ll,
 	0
-], Rl = [
+], zl = [
 	-1,
-	-Il,
+	-Ll,
 	0
-], zl = [
-	Il,
+], Bl = [
+	Ll,
 	1,
 	0
-], Bl = [
-	Il,
+], Vl = [
+	Ll,
 	-1,
 	0
-], Vl = [
+], Hl = [
 	1,
 	1,
 	0
-], Hl = [
+], Ul = [
 	1,
 	-1,
 	0
-], X = Math.PI, Z = X / 2, Ul = X / 3;
-X / 6;
-var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5, -Il / 2], ql = [0, 1], Jl = [0, -1], Yl = [
+], Y = Math.PI, X = Y / 2, Z = Y / 3;
+Y / 6;
+var Wl = 2 * Y / 3, Gl = -(2 * Y) / 3, Kl = -Y / 3, Q = [-.5, Ll / 2], $ = [-.5, -Ll / 2], ql = [0, 1], Jl = [0, -1], Yl = [
 	{
 		internationalNumber: 0,
 		hmSymbol: "",
@@ -13668,7 +13672,7 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	}
 ], Xl = {
 	C1: {
-		classes: { 0: [G] },
+		classes: { 0: [W] },
 		characterTable: { A: [1] },
 		raman: ["A"],
 		infrared: ["A"],
@@ -13681,8 +13685,8 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	Ci: {
 		classes: {
-			0: [G],
-			1: [jl]
+			0: [W],
+			1: [Ml]
 		},
 		characterTable: {
 			Ag: [1, 1],
@@ -13699,8 +13703,8 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C2: {
 		classes: {
-			0: [G],
-			1: [K(X)]
+			0: [W],
+			1: [G(Y)]
 		},
 		characterTable: {
 			A: [1, 1],
@@ -13717,8 +13721,8 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	Cs: {
 		classes: {
-			0: [G],
-			1: [J(0)]
+			0: [W],
+			1: [q(0)]
 		},
 		characterTable: {
 			"A'": [1, 1],
@@ -13735,10 +13739,10 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C2h: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [jl],
-			3: [J(0)]
+			0: [W],
+			1: [G(Y)],
+			2: [Ml],
+			3: [q(0)]
 		},
 		characterTable: {
 			Ag: [
@@ -13777,10 +13781,10 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D2: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [Nl(X)],
-			3: [Ml(X)]
+			0: [W],
+			1: [G(Y)],
+			2: [Pl(Y)],
+			3: [Nl(Y)]
 		},
 		characterTable: {
 			A: [
@@ -13828,10 +13832,10 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C2v: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [Fl(0)],
-			3: [Pl(0)]
+			0: [W],
+			1: [G(Y)],
+			2: [Il(0)],
+			3: [Fl(0)]
 		},
 		characterTable: {
 			A1: [
@@ -13879,14 +13883,14 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D2h: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [Nl(X)],
-			3: [Ml(X)],
-			4: [jl],
-			5: [J(0)],
-			6: [Fl(0)],
-			7: [Pl(0)]
+			0: [W],
+			1: [G(Y)],
+			2: [Pl(Y)],
+			3: [Nl(Y)],
+			4: [Ml],
+			5: [q(0)],
+			6: [Il(0)],
+			7: [Fl(0)]
 		},
 		characterTable: {
 			Ag: [
@@ -13990,10 +13994,10 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C4: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [K(Z)],
-			3: [K(-Z)]
+			0: [W],
+			1: [G(Y)],
+			2: [G(X)],
+			3: [G(-X)]
 		},
 		characterTable: {
 			A: [
@@ -14051,10 +14055,10 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	S4: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [J(Z)],
-			3: [J(-Z)]
+			0: [W],
+			1: [G(Y)],
+			2: [q(X)],
+			3: [q(-X)]
 		},
 		characterTable: {
 			A: [
@@ -14112,14 +14116,14 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C4h: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [K(Z)],
-			3: [K(-Z)],
-			4: [jl],
-			5: [J(0)],
-			6: [J(-Z)],
-			7: [J(Z)]
+			0: [W],
+			1: [G(Y)],
+			2: [G(X)],
+			3: [G(-X)],
+			4: [Ml],
+			5: [q(0)],
+			6: [q(-X)],
+			7: [q(X)]
 		},
 		characterTable: {
 			Ag: [
@@ -14233,11 +14237,11 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D4: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [K(Z), K(-Z)],
-			3: [Ml(X), Nl(X)],
-			4: [q(Vl, X), q(Hl, X)]
+			0: [W],
+			1: [G(Y)],
+			2: [G(X), G(-X)],
+			3: [Nl(Y), Pl(Y)],
+			4: [K(Hl, Y), K(Ul, Y)]
 		},
 		characterTable: {
 			A1: [
@@ -14304,11 +14308,11 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C4v: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [K(Z), K(-Z)],
-			3: [Pl(0), Fl(0)],
-			4: [Y(Vl, 0), Y(Hl, 0)]
+			0: [W],
+			1: [G(Y)],
+			2: [G(X), G(-X)],
+			3: [Fl(0), Il(0)],
+			4: [J(Hl, 0), J(Ul, 0)]
 		},
 		characterTable: {
 			A1: [
@@ -14375,11 +14379,11 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D2d: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [J(Z), J(-Z)],
-			3: [Ml(X), Nl(X)],
-			4: [Y(Vl, 0), Y(Hl, 0)]
+			0: [W],
+			1: [G(Y)],
+			2: [q(X), q(-X)],
+			3: [Nl(Y), Pl(Y)],
+			4: [J(Hl, 0), J(Ul, 0)]
 		},
 		characterTable: {
 			A1: [
@@ -14446,16 +14450,16 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D4h: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [K(Z), K(-Z)],
-			3: [Ml(X), Nl(X)],
-			4: [q(Vl, X), q(Hl, X)],
-			5: [jl],
-			6: [J(0)],
-			7: [J(Z), J(-Z)],
-			8: [Pl(0), Fl(0)],
-			9: [Y(Vl, 0), Y(Hl, 0)]
+			0: [W],
+			1: [G(Y)],
+			2: [G(X), G(-X)],
+			3: [Nl(Y), Pl(Y)],
+			4: [K(Hl, Y), K(Ul, Y)],
+			5: [Ml],
+			6: [q(0)],
+			7: [q(X), q(-X)],
+			8: [Fl(0), Il(0)],
+			9: [J(Hl, 0), J(Ul, 0)]
 		},
 		characterTable: {
 			A1g: [
@@ -14607,9 +14611,9 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C3: {
 		classes: {
-			0: [G],
-			1: [K(Wl)],
-			2: [K(Gl)]
+			0: [W],
+			1: [G(Wl)],
+			2: [G(Gl)]
 		},
 		characterTable: {
 			A: [
@@ -14659,12 +14663,12 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C3i: {
 		classes: {
-			0: [G],
-			1: [K(Wl)],
-			2: [K(Gl)],
-			3: [jl],
-			4: [J(Kl)],
-			5: [J(Ul)]
+			0: [W],
+			1: [G(Wl)],
+			2: [G(Gl)],
+			3: [Ml],
+			4: [q(Kl)],
+			5: [q(Z)]
 		},
 		characterTable: {
 			Ag: [
@@ -14747,12 +14751,12 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D3: {
 		classes: {
-			0: [G],
-			1: [K(Wl), K(Gl)],
+			0: [W],
+			1: [G(Wl), G(Gl)],
 			2: [
-				Ml(X),
-				q(Ll, X),
-				q(Rl, X)
+				Nl(Y),
+				K(Rl, Y),
+				K(zl, Y)
 			]
 		},
 		characterTable: {
@@ -14783,12 +14787,12 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C3v: {
 		classes: {
-			0: [G],
-			1: [K(Wl), K(Gl)],
+			0: [W],
+			1: [G(Wl), G(Gl)],
 			2: [
-				Pl(0),
-				Y(Ll, 0),
-				Y(Rl, 0)
+				Fl(0),
+				J(Rl, 0),
+				J(zl, 0)
 			]
 		},
 		characterTable: {
@@ -14819,19 +14823,19 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D3d: {
 		classes: {
-			0: [G],
-			1: [K(Wl), K(Gl)],
+			0: [W],
+			1: [G(Wl), G(Gl)],
 			2: [
-				Ml(X),
-				q(Ll, X),
-				q(Rl, X)
+				Nl(Y),
+				K(Rl, Y),
+				K(zl, Y)
 			],
-			3: [jl],
-			4: [J(Kl), J(Ul)],
+			3: [Ml],
+			4: [q(Kl), q(Z)],
 			5: [
-				Pl(0),
-				Y(Ll, 0),
-				Y(Rl, 0)
+				Fl(0),
+				J(Rl, 0),
+				J(zl, 0)
 			]
 		},
 		characterTable: {
@@ -14895,12 +14899,12 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C6: {
 		classes: {
-			0: [G],
-			1: [K(Ul)],
-			2: [K(Wl)],
-			3: [K(X)],
-			4: [K(Gl)],
-			5: [K(-Ul)]
+			0: [W],
+			1: [G(Z)],
+			2: [G(Wl)],
+			3: [G(Y)],
+			4: [G(Gl)],
+			5: [G(-Z)]
 		},
 		characterTable: {
 			A: [
@@ -14989,12 +14993,12 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C3h: {
 		classes: {
-			0: [G],
-			1: [K(Wl)],
-			2: [K(Gl)],
-			3: [J(0)],
-			4: [J(Gl)],
-			5: [J(Wl)]
+			0: [W],
+			1: [G(Wl)],
+			2: [G(Gl)],
+			3: [q(0)],
+			4: [q(Gl)],
+			5: [q(Wl)]
 		},
 		characterTable: {
 			"A'": [
@@ -15083,18 +15087,18 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C6h: {
 		classes: {
-			0: [G],
-			1: [K(Ul)],
-			2: [K(Wl)],
-			3: [K(X)],
-			4: [K(Gl)],
-			5: [K(-Ul)],
-			6: [jl],
-			7: [J(Gl)],
-			8: [J(-Ul)],
-			9: [J(0)],
-			10: [J(Ul)],
-			11: [J(Wl)]
+			0: [W],
+			1: [G(Z)],
+			2: [G(Wl)],
+			3: [G(Y)],
+			4: [G(Gl)],
+			5: [G(-Z)],
+			6: [Ml],
+			7: [q(Gl)],
+			8: [q(-Z)],
+			9: [q(0)],
+			10: [q(Z)],
+			11: [q(Wl)]
 		},
 		characterTable: {
 			Ag: [
@@ -15303,19 +15307,19 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D6: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [K(Wl), K(Gl)],
-			3: [K(Ul), K(-Ul)],
+			0: [W],
+			1: [G(Y)],
+			2: [G(Wl), G(Gl)],
+			3: [G(Z), G(-Z)],
 			4: [
-				Ml(X),
-				q(Ll, X),
-				q(Rl, X)
+				Nl(Y),
+				K(Rl, Y),
+				K(zl, Y)
 			],
 			5: [
-				Nl(X),
-				q(zl, X),
-				q(Bl, X)
+				Pl(Y),
+				K(Bl, Y),
+				K(Vl, Y)
 			]
 		},
 		characterTable: {
@@ -15391,19 +15395,19 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	C6v: {
 		classes: {
-			0: [G],
-			1: [K(X)],
-			2: [K(Wl), K(Gl)],
-			3: [K(Ul), K(-Ul)],
+			0: [W],
+			1: [G(Y)],
+			2: [G(Wl), G(Gl)],
+			3: [G(Z), G(-Z)],
 			4: [
-				Pl(0),
-				Y(Ll, 0),
-				Y(Rl, 0)
+				Fl(0),
+				J(Rl, 0),
+				J(zl, 0)
 			],
 			5: [
-				Fl(0),
-				Y(zl, 0),
-				Y(Bl, 0)
+				Il(0),
+				J(Bl, 0),
+				J(Vl, 0)
 			]
 		},
 		characterTable: {
@@ -15479,19 +15483,19 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D3h: {
 		classes: {
-			0: [G],
-			1: [J(0)],
-			2: [K(Wl), K(Gl)],
-			3: [J(Wl), J(Gl)],
+			0: [W],
+			1: [q(0)],
+			2: [G(Wl), G(Gl)],
+			3: [q(Wl), q(Gl)],
 			4: [
-				Ml(X),
-				q(Ll, X),
-				q(Rl, X)
+				Nl(Y),
+				K(Rl, Y),
+				K(zl, Y)
 			],
 			5: [
-				Fl(0),
-				Y(zl, 0),
-				Y(Bl, 0)
+				Il(0),
+				J(Bl, 0),
+				J(Vl, 0)
 			]
 		},
 		characterTable: {
@@ -15567,33 +15571,33 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	},
 	D6h: {
 		classes: {
-			0: [G],
-			1: [K(Ul), K(-Ul)],
-			2: [K(Wl), K(Gl)],
-			3: [K(X)],
+			0: [W],
+			1: [G(Z), G(-Z)],
+			2: [G(Wl), G(Gl)],
+			3: [G(Y)],
 			4: [
-				Ml(X),
-				q(Ll, X),
-				q(Rl, X)
+				Nl(Y),
+				K(Rl, Y),
+				K(zl, Y)
 			],
 			5: [
-				Nl(X),
-				q(zl, X),
-				q(Bl, X)
-			],
-			6: [jl],
-			7: [J(Wl), J(Gl)],
-			8: [J(Ul), J(-Ul)],
-			9: [J(0)],
+				Pl(Y),
+				K(Bl, Y),
+				K(Vl, Y)
+			],
+			6: [Ml],
+			7: [q(Wl), q(Gl)],
+			8: [q(Z), q(-Z)],
+			9: [q(0)],
 			10: [
-				Pl(0),
-				Y(Ll, 0),
-				Y(Rl, 0)
+				Fl(0),
+				J(Rl, 0),
+				J(zl, 0)
 			],
 			11: [
-				Fl(0),
-				Y(zl, 0),
-				Y(Bl, 0)
+				Il(0),
+				J(Bl, 0),
+				J(Vl, 0)
 			]
 		},
 		characterTable: {
@@ -15789,6 +15793,6 @@ var Wl = 2 * X / 3, Gl = -(2 * X) / 3, Kl = -X / 3, Q = [-.5, Il / 2], $ = [-.5,
 	}
 };
 //#endregion
-export { Sl as AngleUnitSystem, Vn as AtomicNumberToSymbol, s as EPSILON, yl as EnergyUnitSystem, Hr as LengthUnitSystem, Ln as PeriodicTable, Bn as SymbolToAtomicNumber, ne as addVacuum, on as alphabeticalFormula, Be as analyzeStructure, we as angles, un as anonymousFormula, S as appendSite, C as appendSites, h as applyTransformationBasis, Dt as bandPathData, le as calculateScaleFactor, v as canonicalize, ue as cartesian, Un as cellMass, it as cellParams, c as clean, Vt as composition, Rr as convertMeasurement, zr as convertMeasurementArray, d as createLattice, Jn as createSite, Qn as createSpecies, er as createVolumetricData, je as cubic, Wn as density, Tt as determineAP, Et as determineExtBravais, Yn as distance, Bt as electronegativity, Rn as elementBySymbol, mt as evalExpr, ft as evalExprSimple, pt as extendKparam, nr as fill, Nn as findSites, Pn as findSitesBySpecies, de as fractional, fl as fromASE, _r as fromCIF, ha as fromCrystalD3, Bc as fromFHI, rr as fromFunction, Gr as fromGRO, rl as fromGTH, il as fromGthEntry, ll as fromJSON, Gi as fromKPOINTS, ir as fromMatrixSlices, Ir as fromOptimade, Xr as fromPDB, xr as fromPOSCAR, Xc as fromPSML, Wc as fromPSP8, ui as fromPW, Mi as fromPWKPoints, M as fromParameters, hl as fromPymatgen, Cr as fromStructureData, Ac as fromUPF, Fc as fromUPFv1, Er as fromXSF, Nr as fromXYZ, l as gcd, Je as generateBZVertices, Qe as getBZPolyhedron, zt as getBrillouinZoneData, An as getDistance, jn as getDistances, Mn as getDistancesMatrix, zn as getElement, Kn as getElements, Lt as getExplicitFromImplicit, Rt as getExplicitKPath, Mt as getPath, st as getPmatrix, ct as getPrimitive, ot as getRealCellFromReciprocalRows, at as getReciprocalCellRows, jt as getSeekPathHighSymPath, Gn as getSpecies, qn as getSpeciesCounts, Ve as getSymmetry, Cl as hallNumbersOfSpacegroup, x as hashStructure, Me as hexagonal, rn as hillFormula, Tl as identity, tr as index, Re as initMoyo, w as insertSite, T as insertSites, oe as inverse, El as inversion, cn as iupacFormula, $n as kpoints, zi as kpointsFromPW, Vi as kpointsToPW, ke as kspacingToGrid, u as lcm, Te as lengths, kn as matchStructures, rt as matrixFromRowMajor, Ee as metricTensor, Ne as monoclinic, hn as numAtoms, ar as ones, Pe as orthorhombic, Oe as parameters, mn as parseFormula, el as parseGTHFile, Xl as pointgroupDict, Yl as pointgroupMapping, be as reciprocalLattice, se as reciprocalLatticeCrystallographic, sn as reducedAlphabeticalFormula, dn as reducedAnonymousFormula, qt as reducedComposition, an as reducedFormula, ln as reducedIUPACFormula, pn as reducedSubscriptFormula, E as removeSite, D as removeSites, te as reorientToNormal, O as replaceSite, k as replaceSites, Al as resolveClass, kl as resolveOp, Fe as rhombohedral, Dl as rotationMatrix, Ol as rotoreflectionMatrix, he as slabFromMillerIndex, Se as slabFromSites, g as sortSites, fn as subscriptFormula, me as supercell, Ie as tetragonal, pl as toASE, vr as toCIF, _a as toCrystalD3, Uc as toFHI, Kr as toGRO, al as toGTH, cl as toJSON, na as toKPOINTS, ht as toMatrix, Lr as toOptimade, Zr as toPDB, Sr as toPOSCAR, Zc as toPSML, Gc as toPSP8, mi as toPW, Fi as toPWKPoints, gl as toPymatgen, wr as toStructureData, jc as toUPF, Ic as toUPFv1, kr as toXSF, Fr as toXYZ, Ct as transformAP, gt as vecMulMat, In as volume, Zn as wrap, or as zeros };
+export { Cl as AngleUnitSystem, Vn as AtomicNumberToSymbol, s as EPSILON, bl as EnergyUnitSystem, Hr as LengthUnitSystem, Ln as PeriodicTable, Bn as SymbolToAtomicNumber, ne as addVacuum, on as alphabeticalFormula, Be as analyzeStructure, we as angles, un as anonymousFormula, S as appendSite, C as appendSites, h as applyTransformationBasis, Dt as bandPathData, le as calculateScaleFactor, v as canonicalize, ue as cartesian, Un as cellMass, it as cellParams, c as clean, Vt as composition, Rr as convertMeasurement, zr as convertMeasurementArray, d as createLattice, Jn as createSite, Qn as createSpecies, er as createVolumetricData, je as cubic, Wn as density, Tt as determineAP, Et as determineExtBravais, Yn as distance, Bt as electronegativity, Rn as elementBySymbol, mt as evalExpr, ft as evalExprSimple, pt as extendKparam, nr as fill, Nn as findSites, Pn as findSitesBySpecies, de as fractional, pl as fromASE, _r as fromCIF, ha as fromCrystalD3, Vc as fromFHI, rr as fromFunction, Gr as fromGRO, il as fromGTH, al as fromGthEntry, ul as fromJSON, Gi as fromKPOINTS, ir as fromMatrixSlices, Ir as fromOptimade, Xr as fromPDB, xr as fromPOSCAR, Zc as fromPSML, Gc as fromPSP8, ui as fromPW, Mi as fromPWKPoints, M as fromParameters, gl as fromPymatgen, Cr as fromStructureData, jc as fromUPF, Ic as fromUPFv1, Er as fromXSF, Nr as fromXYZ, l as gcd, Je as generateBZVertices, Qe as getBZPolyhedron, zt as getBrillouinZoneData, An as getDistance, jn as getDistances, Mn as getDistancesMatrix, zn as getElement, Kn as getElements, Lt as getExplicitFromImplicit, Rt as getExplicitKPath, Mt as getPath, st as getPmatrix, ct as getPrimitive, ot as getRealCellFromReciprocalRows, at as getReciprocalCellRows, jt as getSeekPathHighSymPath, Gn as getSpecies, qn as getSpeciesCounts, Ve as getSymmetry, wl as hallNumbersOfSpacegroup, x as hashStructure, Me as hexagonal, rn as hillFormula, El as identity, tr as index, Re as initMoyo, w as insertSite, T as insertSites, oe as inverse, Dl as inversion, cn as iupacFormula, $n as kpoints, zi as kpointsFromPW, Vi as kpointsToPW, ke as kspacingToGrid, u as lcm, Te as lengths, kn as matchStructures, rt as matrixFromRowMajor, Ee as metricTensor, Ne as monoclinic, hn as numAtoms, ar as ones, Pe as orthorhombic, Oe as parameters, mn as parseFormula, tl as parseGTHFile, Xl as pointgroupDict, Yl as pointgroupMapping, be as reciprocalLattice, se as reciprocalLatticeCrystallographic, sn as reducedAlphabeticalFormula, dn as reducedAnonymousFormula, qt as reducedComposition, an as reducedFormula, ln as reducedIUPACFormula, pn as reducedSubscriptFormula, E as removeSite, D as removeSites, te as reorientToNormal, O as replaceSite, k as replaceSites, jl as resolveClass, Al as resolveOp, Fe as rhombohedral, Ol as rotationMatrix, kl as rotoreflectionMatrix, he as slabFromMillerIndex, Se as slabFromSites, g as sortSites, fn as subscriptFormula, me as supercell, Ie as tetragonal, ml as toASE, vr as toCIF, _a as toCrystalD3, Wc as toFHI, Kr as toGRO, ol as toGTH, ll as toJSON, na as toKPOINTS, ht as toMatrix, Lr as toOptimade, Zr as toPDB, Sr as toPOSCAR, Qc as toPSML, Kc as toPSP8, mi as toPW, Fi as toPWKPoints, _l as toPymatgen, wr as toStructureData, Mc as toUPF, Lc as toUPFv1, kr as toXSF, Fr as toXYZ, Ct as transformAP, gt as vecMulMat, In as volume, Zn as wrap, or as zeros };
 
 //# sourceMappingURL=index.js.map