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HTML
1293 lines
167 KiB
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<a href="http://www.lcpq.ups-tlse.fr">Laboratoire de Chimie et Physique Quantique</a>
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<a href="http://www.sciences.univ-nantes.fr/CEISAM">CIESAM</a>
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<a href="http://www.cfour.de">CFOUR</a>
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<a href="https://www.molpro.net">Molpro</a>
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<div class="col-lg-8 col-lg-offset-2 col-md-10 col-md-offset-1">
|
||
|
|
<article role="main" class="blog-post">
|
||
|
|
<link rel="stylesheet" type="text/css" href="/css/modal.css" />
|
||
|
|
<link rel="stylesheet" type="text/css" href="/css/form.css" />
|
||
|
|
<link rel="stylesheet" type="text/css" href="/css/table.css" />
|
||
|
|
<link rel="stylesheet" type="text/css" href="/css/emoji.css" />
|
||
|
|
<script src="/js/data.js" type="text/javascript"></script>
|
||
|
|
<script src="/js/loadAllData.js" type="text/javascript"></script>
|
||
|
|
<script src="/js/getFullDataPath.js" type="text/javascript"></script>
|
||
|
|
<script src="/js/getTextFromFile.js" type="text/javascript"></script>
|
||
|
|
<script src="/js/trueTypeOf.js" type="text/javascript"></script>
|
||
|
|
<script src="/js/uniq.js"></script>
|
||
|
|
<script src="/js/processingIndicator.js"></script>
|
||
|
|
<script src="/js/noNan.js"></script>
|
||
|
|
<script src="/js/websiteFile.js"></script>
|
||
|
|
<script src="/js/PubliData.js"></script>
|
||
|
|
<script src="/js/nestedCheckbox.js"></script>
|
||
|
|
<script src="/js/selectSelectAll.js"></script>
|
||
|
|
<script src="/js/numberRangeChange.js"></script>
|
||
|
|
<script src="/js/DebugMode.js"></script>
|
||
|
|
<script src="/js/numberUtils.js"></script>
|
||
|
|
<script src="/js/indexDB.js"></script>
|
||
|
|
<script src="/js/ArrayExtensions.js"></script>
|
||
|
|
<script src="/js/mhchemCE.js"></script>
|
||
|
|
<link rel="stylesheet" href="/css/ChemDoodleWeb.css" type="text/css">
|
||
|
|
<script type="text/javascript" src="/js/ChemDoodleWeb.js"></script>
|
||
|
|
<script src="/js/Geometry.js"></script>
|
||
|
|
<script src="/js/GeometriesLoader.js"></script>
|
||
|
|
<script src="/js/GeometryParseMetadataExtension.js"></script>
|
||
|
|
<script>
|
||
|
|
function adjustSticky() {
|
||
|
|
const height = $("nav").height()
|
||
|
|
$("thead.sticky > tr > th ").css("top", height)
|
||
|
|
}
|
||
|
|
window.onload = async () => {
|
||
|
|
window.browser = bowser.getParser(window.navigator.userAgent);
|
||
|
|
$("input[type='checkbox']").trigger("change")
|
||
|
|
$("input[type='number'].range").trigger("change")
|
||
|
|
adjustSticky();
|
||
|
|
$(window).resize(adjustSticky)
|
||
|
|
|
||
|
|
var slist = $("#SelectList")
|
||
|
|
getAllSelect().each(function () {
|
||
|
|
$("<li/>").text($('label[for="' + $(this).attr('id') + '"]').text()).appendTo(slist)
|
||
|
|
})
|
||
|
|
$('[data-needbrowser],[data-neednotbrowser]').each(function () {
|
||
|
|
function test(key, value) {
|
||
|
|
switch (key) {
|
||
|
|
case "Engine":
|
||
|
|
return value.some((v) => browser.isEngine(v))
|
||
|
|
break;
|
||
|
|
case "Browser":
|
||
|
|
return value.some((v) => browser.isBrowser(v))
|
||
|
|
case "Platform":
|
||
|
|
return value.some((v) => browser.isPlatform(v))
|
||
|
|
case "OS":
|
||
|
|
return value.some((v) => browser.isOS(v))
|
||
|
|
default:
|
||
|
|
return true
|
||
|
|
break;
|
||
|
|
}
|
||
|
|
}
|
||
|
|
const needdata = $(this).data("needbrowser")
|
||
|
|
const neednotdata = $(this).data("neednotbrowser")
|
||
|
|
const need = ((needdata == null) ? true : Object.entries(needdata).every(kv => test(kv[0], kv[1])))
|
||
|
|
const neednot = ((neednotdata == null) ? true : Object.entries(neednotdata).some(kv => !test(kv[0], kv[1])))
|
||
|
|
if (need && neednot) {
|
||
|
|
$(this).show()
|
||
|
|
} else {
|
||
|
|
$(this).hide()
|
||
|
|
}
|
||
|
|
})
|
||
|
|
var cbextl = $("#cb_exTypeList")
|
||
|
|
var extl = $("#exTypeList")
|
||
|
|
var vertkindtl = $("#exVertKindList")
|
||
|
|
for (const [name, value] of VertExcitationKinds.All) {
|
||
|
|
$("<li/>").text(name).appendTo(vertkindtl)
|
||
|
|
}
|
||
|
|
for (const [name, value] of excitationTypes.All) {
|
||
|
|
var txt = value.description.string
|
||
|
|
if (value.description.isLaTeX) {
|
||
|
|
txt = MathJaxUtils.getMathJaxString(txt)
|
||
|
|
}
|
||
|
|
$("<li/>").text(txt).appendTo(extl)
|
||
|
|
var cbli = $("<li/>")
|
||
|
|
if (!DebugMode.Enabled && value == (1 << 31)) {
|
||
|
|
cbli.hide()
|
||
|
|
}
|
||
|
|
$("<input/>", { type: "checkbox", id: "cb_" + name, name: name, value: Number(value) }).change(nestedCheckbox_change).appendTo(cbli);
|
||
|
|
$('<label />', { 'for': 'cb_' + name, text: txt }).appendTo(cbli);
|
||
|
|
cbextl.append(cbli);
|
||
|
|
}
|
||
|
|
await MathJax.typesetPromise();
|
||
|
|
delete (cbextl)
|
||
|
|
delete (extl)
|
||
|
|
delete (vertkindtl)
|
||
|
|
window.publiCache = new Map()
|
||
|
|
await loadFiles()
|
||
|
|
}
|
||
|
|
async function loadFiles() {
|
||
|
|
const db = await indexDB.loadAsync()
|
||
|
|
const data = await loadAllData()
|
||
|
|
processingIndicator.isActive = true
|
||
|
|
|
||
|
|
window.defaultDats = []
|
||
|
|
for (const sub of Object.values(data)) {
|
||
|
|
for (const exSet of uniq(sub.map(d => d.set))) {
|
||
|
|
const subset = sub.filter(d => d.set.isSameSet(exSet))
|
||
|
|
for (mol of uniq(subset.map(d => d.molecule))) {
|
||
|
|
const submol = subset.filter(d => d.molecule === mol)
|
||
|
|
const source = submol.find((d) => {
|
||
|
|
if (db.sets.get(d.set.name)[d.set.index] === "10.1021/acs.jctc.8b01205") {
|
||
|
|
return d.method.name === "CASPT2" && d.method.basis === "aug-cc-pVDZ"
|
||
|
|
} else {
|
||
|
|
return d.method.isTBE
|
||
|
|
}
|
||
|
|
})
|
||
|
|
if (source !== undefined) {
|
||
|
|
for (const dat of submol.filter((d) => d !== source)) {
|
||
|
|
dat.CopyExcitationsTypeFrom(source)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
|
||
|
|
window.defaultDats = window.defaultDats.concat(sub)
|
||
|
|
}
|
||
|
|
await indexDB.loadAsync()
|
||
|
|
window.defaultDats = window.defaultDats.sort((datfA, datfB) => {
|
||
|
|
const exSetA = datfA.set
|
||
|
|
const exSetB = datfB.set
|
||
|
|
if (exSetA.isSameSet(exSetB)) {
|
||
|
|
return exSetA.index-exSetB.index
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
setNames = Array.from(window.indexDB.sets.keys())
|
||
|
|
return setNames.indexOf(exSetA.name)-setNames.indexOf(exSetB.name)
|
||
|
|
}
|
||
|
|
})
|
||
|
|
processingIndicator.isActive = false
|
||
|
|
await reloadGeoms()
|
||
|
|
reloadCustomFiles()
|
||
|
|
}
|
||
|
|
async function reloadGeoms(){
|
||
|
|
processingIndicator.isActive = true
|
||
|
|
window.geoms = await GeometriesLoader.loadForAsync(uniq(window.defaultDats.map(d=>{
|
||
|
|
return {
|
||
|
|
set:d.set.name,
|
||
|
|
molecule:d.molecule
|
||
|
|
}
|
||
|
|
})))
|
||
|
|
processingIndicator.isActive = false
|
||
|
|
reloadSizeSelector()
|
||
|
|
}
|
||
|
|
function reloadSizeSelector() {
|
||
|
|
if (window.geoms && window.dats) {
|
||
|
|
const nHnums=window.geoms.map((g)=>{
|
||
|
|
return g.molecule.atoms.count((a)=>a.label!=="H")
|
||
|
|
})
|
||
|
|
const nHmin = ss.min(nHnums)
|
||
|
|
const nMin=$("#nHmin")
|
||
|
|
nMin.attr("min",nHmin)
|
||
|
|
const nHmax = ss.max(nHnums)
|
||
|
|
const nMax=$("#nHmax")
|
||
|
|
nMax.attr("max",nHmax)
|
||
|
|
var init = nMin.attr("data-init")
|
||
|
|
if (typeof init !== undefined && init !== false) {
|
||
|
|
nMin.removeAttr("data-init")
|
||
|
|
nMin.val(nHmin)
|
||
|
|
updateNumberRange(nMin[0])
|
||
|
|
}
|
||
|
|
init = nMax.attr("data-init")
|
||
|
|
if (typeof init !== undefined && init !== false) {
|
||
|
|
nMin.removeAttr("data-init")
|
||
|
|
nMax.val(nHmax)
|
||
|
|
updateNumberRange(nMax[0])
|
||
|
|
}
|
||
|
|
const mols = uniq(window.geoms.map(g=>g.parseMetadata().molecule))
|
||
|
|
const shownHunknow=window.dats.some((d)=>!mols.includes(d.molecule))
|
||
|
|
const nHUnknowDiv = $("#cb_nHUnknow").parent()
|
||
|
|
if (shownHunknow) {
|
||
|
|
nHUnknowDiv.show()
|
||
|
|
}
|
||
|
|
else{
|
||
|
|
nHUnknowDiv.hide()
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
async function reloadCustomFiles() {
|
||
|
|
processingIndicator.isActive = true
|
||
|
|
window.dats = window.defaultDats;
|
||
|
|
const kinds = new Map([["file_abs", VertExcitationKinds.Absorbtion], ["file_fluo", VertExcitationKinds.Fluorescence]])
|
||
|
|
for (const el of $('#form_dat > fieldset > fieldset > div > input[type="file"')) {
|
||
|
|
if (kinds.has(el.name)) {
|
||
|
|
for (const f of el.files) {
|
||
|
|
const dat = await VertDataFile.loadAsync(f, kinds.get(this.name))
|
||
|
|
window.dats.push(dat)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
processingIndicator.isActive = false
|
||
|
|
reloadSizeSelector()
|
||
|
|
reloadSelect("sets")
|
||
|
|
}
|
||
|
|
async function clearSelect(BeforeName = null) {
|
||
|
|
var selects = ((BeforeName == null) ? getAllSelect() : getAllSelectAfter(BeforeName, true))
|
||
|
|
selects.add($('#sel_ref'))
|
||
|
|
selects.each(function () {
|
||
|
|
$(this).empty()
|
||
|
|
})
|
||
|
|
}
|
||
|
|
|
||
|
|
function getAllSelect() {
|
||
|
|
return $('#form_dat > fieldset > fieldset > div > select')
|
||
|
|
}
|
||
|
|
|
||
|
|
function getAllSelectAfter(Name, include = false) {
|
||
|
|
const selects = getAllSelect()
|
||
|
|
var index = selects.index($(`[name="${Name}"]`))
|
||
|
|
if (!include) {
|
||
|
|
index++
|
||
|
|
}
|
||
|
|
return selects.slice(index)
|
||
|
|
}
|
||
|
|
function getAllSelectBefore(Name, include = false) {
|
||
|
|
const selects = getAllSelect()
|
||
|
|
var index = selects.index($(`[name="${Name}"]`))
|
||
|
|
if (include) {
|
||
|
|
index++
|
||
|
|
}
|
||
|
|
return selects.slice(0, index)
|
||
|
|
}
|
||
|
|
async function reloadNextSelect(e) {
|
||
|
|
const afters = getAllSelectAfter(e.target.name)
|
||
|
|
const isLast = afters.length == 0
|
||
|
|
if (!isLast) {
|
||
|
|
await reloadSelect(afters.prop("name"))
|
||
|
|
}
|
||
|
|
if (afters.prop("name") ==="molecule"){
|
||
|
|
selectSelectAll(afters.first())
|
||
|
|
}
|
||
|
|
}
|
||
|
|
function getAllVals(select) {
|
||
|
|
return $(select).val()
|
||
|
|
}
|
||
|
|
async function reloadSelect(name) {
|
||
|
|
clearSelect(name)
|
||
|
|
var selects = getAllSelectBefore(name, true)
|
||
|
|
var currentselect = selects.last()
|
||
|
|
selects = selects.slice(0, selects.length - 1)
|
||
|
|
var AllValsCache = new Map()
|
||
|
|
selects.each(function() {
|
||
|
|
AllValsCache.set(this.name,getAllVals(this))
|
||
|
|
})
|
||
|
|
|
||
|
|
var AAllValsCache = Array.from(AllValsCache)
|
||
|
|
var vals = uniq(window.dats.filter(d => {
|
||
|
|
return AAllValsCache.every(([k,v]) => {
|
||
|
|
return v.indexOf(getSelectValue(d, k)) !== -1
|
||
|
|
})
|
||
|
|
}).map((d) => getSelectValue(d, name)))
|
||
|
|
if (name!="sets") {
|
||
|
|
vals = vals.sort((a,b)=>{
|
||
|
|
a = textSelctor(a)
|
||
|
|
b = textSelctor(b)
|
||
|
|
if (a === b) {
|
||
|
|
return 0
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
switch (name) {
|
||
|
|
case "method":
|
||
|
|
if (a.startsWith("TBE") && b.startsWith("TBE")) {
|
||
|
|
return (a === "TBE" ? -1 : 1)
|
||
|
|
}
|
||
|
|
else if(a.startsWith("TBE")) {
|
||
|
|
return -1
|
||
|
|
}
|
||
|
|
else if (b.startsWith("TBE")) {
|
||
|
|
return 1
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
return a.localeCompare(b)
|
||
|
|
}
|
||
|
|
break;
|
||
|
|
case "basis":
|
||
|
|
if (a === "aug-cc-pVTZ") {
|
||
|
|
return -1
|
||
|
|
}
|
||
|
|
else if (b === "aug-cc-pVTZ") {
|
||
|
|
return 1
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
return a.localeCompare(b)
|
||
|
|
}
|
||
|
|
case "sets":
|
||
|
|
return 0
|
||
|
|
default:
|
||
|
|
return a.localeCompare(b)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
})
|
||
|
|
}
|
||
|
|
textSelctor = function (value) {
|
||
|
|
switch (name) {
|
||
|
|
case "sets":
|
||
|
|
if (value==="") {
|
||
|
|
return "Unnamed set"
|
||
|
|
}
|
||
|
|
case "molecule":
|
||
|
|
return mhchemCE.extract(value)
|
||
|
|
break;
|
||
|
|
default:
|
||
|
|
return value.toString()
|
||
|
|
}
|
||
|
|
}
|
||
|
|
valueSelector = function (value) {
|
||
|
|
if (typeof value === 'object') {
|
||
|
|
return JSON.stringify(value)
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
return value
|
||
|
|
}
|
||
|
|
}
|
||
|
|
for (const val of vals) {
|
||
|
|
if (val !== null) {
|
||
|
|
$("<option/>", {
|
||
|
|
value: valueSelector(val)
|
||
|
|
}).text(textSelctor(val)).appendTo(currentselect)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
function getSelectValue(data, name) {
|
||
|
|
switch (name) {
|
||
|
|
case "method":
|
||
|
|
return data.method.name
|
||
|
|
break;
|
||
|
|
case "basis":
|
||
|
|
return data.method.basis
|
||
|
|
break;
|
||
|
|
case "sets":
|
||
|
|
return data.set.name
|
||
|
|
break;
|
||
|
|
default:
|
||
|
|
return data[name]
|
||
|
|
break;
|
||
|
|
}
|
||
|
|
}
|
||
|
|
async function reloadStat() {
|
||
|
|
processingIndicator.isActive = true
|
||
|
|
var stb = $("#stat_table > tbody")
|
||
|
|
$("#graph_div").empty()
|
||
|
|
$(stb).empty()
|
||
|
|
var refstr = $("#sel_ref option:selected").val()
|
||
|
|
var sdatdic = new Map()
|
||
|
|
for (const d of window.filtData) {
|
||
|
|
const key = JSON.stringify(d.method)
|
||
|
|
const SetName = d.set.name
|
||
|
|
if (!(sdatdic.has(key))) {
|
||
|
|
sdatdic.set(key, new Map())
|
||
|
|
}
|
||
|
|
const myT1s = T1ref.get(SetName).get(d.molecule)
|
||
|
|
for (const exc of d.excitations) {
|
||
|
|
var allowT1 = false
|
||
|
|
const T1Key = JSON.stringify((exc.initial, exc.final))
|
||
|
|
const T1range = filterParams.T1
|
||
|
|
if (T1range.min === 0 && T1range.max === 100) {
|
||
|
|
allowT1 = true
|
||
|
|
} else if (myT1s.has(T1Key)) {
|
||
|
|
const T1Val = myT1s.get(T1Key)
|
||
|
|
if (T1range.min <= T1Val && T1Val <= T1range.max) {
|
||
|
|
allowT1 = true
|
||
|
|
}
|
||
|
|
}
|
||
|
|
const key2 = JSON.stringify([d.molecule, exc.initial, exc.final, exc.VertExcitationKind])
|
||
|
|
const keydic = sdatdic.get(key)
|
||
|
|
if ((!exc.isUnsafe || window.filterParams.unsafe) && ((exc.type & window.filterParams.exType) !== 0) && ((exc.VertExcitationKind & window.filterParams.exVertKind) !== 0) && allowT1) {
|
||
|
|
if (!(keydic.has(key2))) {
|
||
|
|
keydic.set(key2, exc.value)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
|
||
|
|
var sdic = new Map()
|
||
|
|
for (const [key, sdat] of sdatdic) {
|
||
|
|
for (const [key2, exval] of sdat) {
|
||
|
|
if (!(sdic.has(key))) {
|
||
|
|
sdic.set(key, [])
|
||
|
|
}
|
||
|
|
sdic.get(key).push(exval - ((sdatdic.has(refstr)) ? sdatdic.get(refstr).get(key2) : NaN))
|
||
|
|
}
|
||
|
|
}
|
||
|
|
sdic.delete(refstr)
|
||
|
|
var graphdat = []
|
||
|
|
for (const [keystr, vals] of sdic) {
|
||
|
|
row = $("<tr/>")
|
||
|
|
key = JSON.parse(keystr)
|
||
|
|
Reflect.setPrototypeOf(key, method.prototype)
|
||
|
|
th = $("<th/>", { scope: "column" })
|
||
|
|
const meth = key
|
||
|
|
th.clone().text(meth.toString("\n").split('-').join('\u2011')).appendTo(row)
|
||
|
|
const noNanVals = (vals.every((v) => Number.isNaN(v))) ? vals : (vals.filter((v) => !Number.isNaN(v)))
|
||
|
|
const avals = noNanVals.map(v => Math.abs(v))
|
||
|
|
th.clone().text(noNanVals.length).appendTo(row)
|
||
|
|
for (const val of [ss.min(noNanVals), ss.max(noNanVals), ss.mean(noNanVals), ss.mean(avals), ss.median(noNanVals), ss.median(avals), ss.rootMeanSquare(noNanVals), ss.variance(noNanVals), ss.standardDeviation(noNanVals)]) {
|
||
|
|
$("<td/>").text(noNanFixed(val, 2)).appendTo(row)
|
||
|
|
}
|
||
|
|
$(stb).append(row)
|
||
|
|
var box = {
|
||
|
|
x: noNanVals,
|
||
|
|
amean: ss.mean(avals).toFixed(3),
|
||
|
|
name: `${key.toString()} MAE : ${ss.mean(avals).toPrecision(4)} eV` ,
|
||
|
|
type: 'box',
|
||
|
|
boxmean: 'sd'
|
||
|
|
};
|
||
|
|
graphdat.push(box)
|
||
|
|
}
|
||
|
|
var layout = {
|
||
|
|
paper_bgcolor: 'rgba(0,0,0,0)',
|
||
|
|
plot_bgcolor: 'rgba(0,0,0,0)',
|
||
|
|
gap: 0,
|
||
|
|
legend: {
|
||
|
|
traceorder: 'reversed',
|
||
|
|
},
|
||
|
|
xaxis: {
|
||
|
|
title: {
|
||
|
|
text: 'Error (eV)',
|
||
|
|
}
|
||
|
|
},
|
||
|
|
bgcolor: '#E2E2E2',
|
||
|
|
bordercolor: '#FFFFFF',
|
||
|
|
borderwidth: 2,
|
||
|
|
// autosize: false,
|
||
|
|
width: 1275,
|
||
|
|
height: 750,
|
||
|
|
margin: {
|
||
|
|
l: 0,
|
||
|
|
r: 10,
|
||
|
|
// b: 15,
|
||
|
|
t: 20,
|
||
|
|
pad: 0,
|
||
|
|
},
|
||
|
|
}
|
||
|
|
Plotly.newPlot('graph_div', graphdat, layout);
|
||
|
|
processingIndicator.isActive = false
|
||
|
|
}
|
||
|
|
async function reloadContent() {
|
||
|
|
window.filterParams = {
|
||
|
|
unsafe: $("#cb_unsafe").prop("checked"),
|
||
|
|
exType: Array.from(Array.from($("#cb_exTypeList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
|
||
|
|
exVertKind: Array.from(Array.from($("#cb_exVertKindList>li>input[type=checkbox]:checked")).map(el => parseInt(el.value))).reduce((pv, cv) => pv + cv, 0),
|
||
|
|
T1: {
|
||
|
|
min: parseFloat($("#T1min").val()),
|
||
|
|
max: parseFloat($("#T1max").val())
|
||
|
|
},
|
||
|
|
nHnum: {
|
||
|
|
min: parseInt($("#nHmin").val(),10),
|
||
|
|
max: parseInt($("#nHmax").val(),10),
|
||
|
|
allowUnknow:$("#cb_nHUnknow").is(':checked')
|
||
|
|
}
|
||
|
|
}
|
||
|
|
window.publiCache.clear()
|
||
|
|
processingIndicator.isActive = true
|
||
|
|
window.filtData = window.dats
|
||
|
|
//Filter with select
|
||
|
|
getAllSelect().each(function () {
|
||
|
|
const prop = $(this).attr("name")
|
||
|
|
const values = getAllVals(this)
|
||
|
|
window.filtData = window.filtData.filter((d) => {
|
||
|
|
if (typeof values == "undefined" || values == null) {
|
||
|
|
return false
|
||
|
|
}
|
||
|
|
return values.includes(getSelectValue(d, prop))
|
||
|
|
delete (val)
|
||
|
|
})
|
||
|
|
})
|
||
|
|
// Filter with molSize
|
||
|
|
const allowednHSize=window.filterParams.nHnum
|
||
|
|
window.filtData=window.filtData.filter((d)=>{
|
||
|
|
const geom=window.geoms.find((g)=>{
|
||
|
|
const met=g.parseMetadata()
|
||
|
|
return met.molecule === d.molecule && JSON.stringify(met.method) === JSON.stringify(d.geometry)
|
||
|
|
})
|
||
|
|
if (geom) {
|
||
|
|
const size = geom.molecule.atoms.count(a=>a.label!=="H")
|
||
|
|
return (allowednHSize.min <= size && size <= allowednHSize.max)
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
return allowednHSize.allowUnknow
|
||
|
|
}
|
||
|
|
})
|
||
|
|
window.T1ref = new Map()
|
||
|
|
var exSets = new uniq(window.filtData.map((d) => d.set))
|
||
|
|
var mols = new Set(window.filtData.map((d) => d.molecule))
|
||
|
|
for (const exSet of exSets) {
|
||
|
|
const DOI= await exSet.getDOIAsync()
|
||
|
|
if (DOI!=null) {
|
||
|
|
publiCache.set(DOI,await PubliData.loadAsync(DOI))
|
||
|
|
}
|
||
|
|
const setName = exSet.name
|
||
|
|
window.T1ref.set(setName, new Map())
|
||
|
|
for (const mol of mols) {
|
||
|
|
window.T1ref.get(setName).set(mol, new Map())
|
||
|
|
var TBESortdat = window.dats.filter((d)=>exSet.name === d.set.name && d.molecule === mol).sort((d1, d2) => {
|
||
|
|
if (d1.method.isTBE && !d2.method.isTBE) {
|
||
|
|
return -1
|
||
|
|
} else if (!d1.method.isTBE && d2.method.isTBE) {
|
||
|
|
return 1
|
||
|
|
} else if (d1.method.isTBE && d2.method.isTBE) {
|
||
|
|
if (d1.method.name === "TBE" && d2.method.name === "TBE(Full)") {
|
||
|
|
return -1
|
||
|
|
} else if (d1.method.name === "TBE(Full)" && d2.method.name === "TBE") {
|
||
|
|
return 1
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
return 0
|
||
|
|
}
|
||
|
|
}
|
||
|
|
})
|
||
|
|
if (TBESortdat.length > 0 && TBESortdat[0].method.isTBE) {
|
||
|
|
for (const exc of TBESortdat[0].excitations) {
|
||
|
|
window.T1ref.get(setName).get(mol).set(JSON.stringify((exc.initial, exc.final)), exc.T1)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
$(sel_ref).empty()
|
||
|
|
for (const me of uniq(window.filtData.map(d => d.method))) {
|
||
|
|
op = $("<option/>", {
|
||
|
|
value: JSON.stringify(me)
|
||
|
|
}).text(me)
|
||
|
|
if (me.name.includes("TBE")) {
|
||
|
|
$(sel_ref).prepend(op)
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
$(sel_ref).append(op)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
$(sel_ref).prop("selectedIndex", 0);
|
||
|
|
var data = $("#data")
|
||
|
|
$(data).empty();
|
||
|
|
if (window.filtData.length > 0) {
|
||
|
|
var PreviousSetName = undefined
|
||
|
|
var CurrentsetName = undefined
|
||
|
|
for (const exSet of exSets) {
|
||
|
|
paperdata = window.filtData.filter((d) => {
|
||
|
|
return d.set.name === exSet.name && d.set.index === exSet.index
|
||
|
|
})
|
||
|
|
var methods = uniq(paperdata.map(d => d.method))
|
||
|
|
const sortedMethods = methods.sort((a, b) => {
|
||
|
|
if (a.isTBE && !b.isTBE) {
|
||
|
|
return -1
|
||
|
|
}
|
||
|
|
else if (a.isTBE && b.isTBE) {
|
||
|
|
if (a.basis !== "CBS" && b.basis === "CBS") {
|
||
|
|
return -1
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
return 1
|
||
|
|
}
|
||
|
|
}
|
||
|
|
else if (!a.isTBE && b.isTBE) {
|
||
|
|
return 1
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
return 0
|
||
|
|
}
|
||
|
|
})
|
||
|
|
var div = $('<div/>').appendTo(data)
|
||
|
|
CurrentsetName = exSet.name
|
||
|
|
if (PreviousSetName !== CurrentsetName) {
|
||
|
|
$("<h1/>").text(CurrentsetName).appendTo(div)
|
||
|
|
}
|
||
|
|
var doi= await exSet.getDOIAsync()
|
||
|
|
if (publiCache.has(doi)) {
|
||
|
|
const publiDat = publiCache.get(doi)
|
||
|
|
$("<h2/>").append($("<a>",{href:publiDat.URL,target:"_blank"}).text(publiDat.title)).appendTo(div)
|
||
|
|
}
|
||
|
|
var table = $("<table/>").addClass("datatable").appendTo(div)
|
||
|
|
var head = $("<tr/>")
|
||
|
|
$("<thead/>").addClass("sticky").append(head).appendTo(table)
|
||
|
|
var tbody = $("<tbody/>").appendTo(table)
|
||
|
|
var th = $("<th/>", { scope: "column" })
|
||
|
|
head.append(["Molecule", "Transition"].map(x => th.clone().text(x)))
|
||
|
|
head.append(sortedMethods.map(x => th.clone().text(x.toString("\n").split('-').join('\u2011'))))
|
||
|
|
adjustSticky();
|
||
|
|
datadic = new Map()
|
||
|
|
for (const dat of paperdata) {
|
||
|
|
const setName = dat.set.name
|
||
|
|
const key1 = dat.molecule;
|
||
|
|
const myT1s = T1ref.get(setName).get(dat.molecule)
|
||
|
|
if (!datadic.has(key1)) {
|
||
|
|
datadic.set(key1, new Map())
|
||
|
|
}
|
||
|
|
const key3 = JSON.stringify(dat.method)
|
||
|
|
for (const ex of dat.excitations) {
|
||
|
|
Reflect.setPrototypeOf(ex.type, excitationType.prototype)
|
||
|
|
var allowT1 = false
|
||
|
|
const T1Key = JSON.stringify((ex.initial, ex.final))
|
||
|
|
const T1range = filterParams.T1
|
||
|
|
if (T1range.min === 0 && T1range.max === 100) {
|
||
|
|
allowT1 = true
|
||
|
|
} else if (myT1s.has(T1Key)) {
|
||
|
|
const T1Val = myT1s.get(T1Key)
|
||
|
|
if (T1range.min <= T1Val && T1Val <= T1range.max) {
|
||
|
|
allowT1 = true
|
||
|
|
}
|
||
|
|
}
|
||
|
|
if (((window.filterParams.exType & ex.type) !== 0) && ((window.filterParams.exVertKind & ex.VertExcitationKind) !== 0) && allowT1) {
|
||
|
|
const key2 = JSON.stringify([ex.initial, ex.final, ex.type, ex.VertExcitationKind])
|
||
|
|
if (!datadic.get(key1).has(key2)) {
|
||
|
|
datadic.get(key1).set(key2, new Map())
|
||
|
|
}
|
||
|
|
datadic.get(key1).get(key2).set(key3, [ex.value, ex.isUnsafe])
|
||
|
|
}
|
||
|
|
}
|
||
|
|
}
|
||
|
|
for (const [molecule, moldat] of datadic.entries()) {
|
||
|
|
var printmol = true;
|
||
|
|
for (const [jsonex, exdat] of moldat.entries()) {
|
||
|
|
const ex = JSON.parse(jsonex)
|
||
|
|
Reflect.setPrototypeOf(ex[0], state.prototype)
|
||
|
|
Reflect.setPrototypeOf(ex[1], state.prototype)
|
||
|
|
Reflect.setPrototypeOf(ex[2], excitationType.prototype)
|
||
|
|
Reflect.setPrototypeOf(ex[3], VertExcitationKind.prototype)
|
||
|
|
var tr = $("<tr/>")
|
||
|
|
if (printmol) {
|
||
|
|
$("<th/>", { scope: "row", rowspan: moldat.size }).text((mhchemCE.test(molecule) ? MathJaxUtils.getMathJaxString(molecule.toString()) : molecule)).appendTo(tr)
|
||
|
|
printmol = false
|
||
|
|
}
|
||
|
|
var Vertkindtext = ""
|
||
|
|
if (ex[3].Value == VertExcitationKinds.Fluorescence.Value) {
|
||
|
|
Vertkindtext = String.raw`[\mathrm{F}]`
|
||
|
|
}
|
||
|
|
desctex = ""
|
||
|
|
if (ex[2].description.string) {
|
||
|
|
desctex = "(" + ex[2].description.string + ")"
|
||
|
|
}
|
||
|
|
$("<th/>", { scope: "rowgroup" }).text(MathJaxUtils.getMathJaxString(String.raw`${ex[0].toLaTeX()} \rightarrow ${ex[1].toLaTeX()} ${Vertkindtext} ${desctex}`)).appendTo(tr)
|
||
|
|
var entries = Array.from(exdat.entries())
|
||
|
|
for (const method of sortedMethods) {
|
||
|
|
td = $("<td/>").addClass("NumberCell")
|
||
|
|
kv = entries.find(x => {
|
||
|
|
return JSON.stringify(method) == x[0]
|
||
|
|
})
|
||
|
|
if (kv !== undefined) {
|
||
|
|
const [val, unsafe] = kv[1]
|
||
|
|
if (unsafe) {
|
||
|
|
td.append($("<span/>", { title: "unsafe value", role: "img", "aria-label": "Warning" }).addClass("emoji").text('⚠'))
|
||
|
|
}
|
||
|
|
if (unsafe && !filterParams.unsafe) {
|
||
|
|
td.append($("<s/>").append(val.toString()))
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
td.append(val.toString())
|
||
|
|
}
|
||
|
|
}
|
||
|
|
tr.append(td)
|
||
|
|
}
|
||
|
|
tbody.append(tr)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
PreviousSetName = CurrentsetName
|
||
|
|
}
|
||
|
|
await MathJax.typesetPromise()
|
||
|
|
}
|
||
|
|
await reloadRef()
|
||
|
|
}
|
||
|
|
async function reloadRef() {
|
||
|
|
$(sel_ref).empty()
|
||
|
|
for (const el of uniq(window.filtData.map(d => d.method))) {
|
||
|
|
op = $("<option/>", {
|
||
|
|
value: JSON.stringify(el)
|
||
|
|
}).text(el)
|
||
|
|
if (el.name.includes("TBE")) {
|
||
|
|
$(sel_ref).prepend(op)
|
||
|
|
}
|
||
|
|
else {
|
||
|
|
$(sel_ref).append(op)
|
||
|
|
}
|
||
|
|
}
|
||
|
|
$(sel_ref).prop("selectedIndex", 0);
|
||
|
|
$(sel_ref).trigger("change")
|
||
|
|
}
|
||
|
|
async function submitdat() {
|
||
|
|
if (!DebugMode.Enabled) {
|
||
|
|
window.onbeforeunload = () => { return ''; }
|
||
|
|
}
|
||
|
|
await reloadContent();
|
||
|
|
}
|
||
|
|
</script>
|
||
|
|
<script>
|
||
|
|
function getAbsFilesName(){
|
||
|
|
var files=["abs/acetaldehyde_ADC(2)_aug-cc-pVTZ.dat","abs/acetaldehyde_ADC(2)_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ.dat","abs/acetaldehyde_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_ADC(3)_aug-cc-pVTZ.dat","abs/acetaldehyde_ADC(3)_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_CC2_aug-cc-pVTZ.dat","abs/acetaldehyde_CC2_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_CC3(Full)_aug-cc-pVQZ.dat","abs/acetaldehyde_CC3_6-31+G(d).dat","abs/acetaldehyde_CC3_aug-cc-pVDZ.dat","abs/acetaldehyde_CC3_aug-cc-pVQZ.dat","abs/acetaldehyde_CC3_aug-cc-pVTZ.dat","abs/acetaldehyde_CC3_aug-cc-pVTZ_addon.dat","abs/acetaldehyde_CCSDR(3)_aug-cc-pVTZ.dat","abs/acetaldehyde_CCSDT-3_aug-cc-pVTZ.dat","abs/acetaldehyde_CCSDT_6-31+G(d).dat","abs/acetaldehyde_CCSDT_aug-cc-pVDZ.dat","abs/acetaldehyde_CCSDT_aug-cc-pVTZ.dat","abs/acetaldehyde_CCSD_aug-cc-pVTZ.dat","abs/acetaldehyde_CIS(D)_aug-cc-pVTZ.dat","abs/acetaldehyde_CIS(D∞)_aug-cc-pVTZ.dat","abs/acetaldehyde_EOM-MP2_aug-cc-pVTZ.dat","abs/acetaldehyde_FCI_aug-cc-pVDZ.dat","abs/acetaldehyde_FCI_aug-cc-pVTZ.dat","abs/acetaldehyde_SCS-CC2_aug-cc-pVTZ.dat","abs/acetaldehyde_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","abs/acetaldehyde_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/acetaldehyde_SOS-CC2_aug-cc-pVTZ.dat","abs/acetaldehyde_STEOM-CCSD_aug-cc-pVTZ.dat","abs/acetaldehyde_TBE(Full)_CBS.dat","abs/acetaldehyde_TBE_aug-cc-pVTZ.dat","abs/acetaldehyde_exp.dat","abs/acetone_ADC(2)_aug-cc-pVTZ.dat","abs/acetone_ADC(2)_aug-cc-pVTZ_addon.dat","abs/acetone_ADC(2.5)_aug-cc-pVTZ.dat","abs/acetone_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/acetone_ADC(3)_aug-cc-pVTZ_addon.dat","abs/acetone_CC2_aug-cc-pVTZ.dat","abs/acetone_CC2_aug-cc-pVTZ_addon.dat","abs/acetone_CC3(Full)_aug-cc-pVQZ.dat","abs/acetone_CC3_6-31+G(d).dat","abs/acetone_CC3_aug-cc-pVDZ.dat","abs/acetone_CC3_aug-cc-pVQZ.dat","abs/acetone_CC3_aug-cc-pVTZ.dat","abs/acetone_CC3_aug-cc-pVTZ_addon.dat","abs/acetone_CCSDR(3)_aug-cc-pVTZ.dat","abs/acetone_CCSDT-3_aug-cc-pVTZ.dat","abs/acetone_CCSDTQ_6-31+G(d).dat","abs/acetone_CCSDT_6-31+G(d).dat","abs/acetone_CCSDT_aug-cc-pVDZ.dat","abs/acetone_CCSDT_aug-cc-pVTZ.dat","abs/acetone_CCSD_aug-cc-pVTZ.dat","abs/acetone_CIS(D)_aug-cc-pVTZ.dat","abs/acetone_EOM-MP2_aug-cc-pVTZ.dat","abs/acetone_FCI_6-31+G(d).dat","abs/acetone_NEVPT2_aug-cc-pVTZ.dat","abs/acetone_SCS-CC2_aug-cc-pVTZ.dat","abs/acetone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","abs/acetone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/acetone_SOS-CC2_aug-cc-pVTZ.dat","abs/acetone_STEOM-CCSD_aug-cc-pVTZ.dat","abs/acetone_TBE(Full)_CBS.dat","abs/acetone_TBE_aug-cc-pVTZ.dat","abs/acetone_exp.dat","abs/acetylene_ADC(2)_aug-cc-pVTZ.dat","abs/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat","abs/acetylene_ADC(2.5)_aug-cc-pVTZ.dat","abs/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","abs/acetylene_ADC(3)_aug-cc-pVTZ.dat","abs/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat","abs/acetylene_CC2_aug-cc-pVTZ.dat","abs/acetylene_CC2_aug-cc-pVTZ_addon.dat","abs/acetylene_CC3(Full)_aug-cc-pV5Z.dat","abs/acetylene_CC3(Full)_aug-cc-pVQZ.dat","abs/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat","abs/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat","abs/acetylene_CC3_6-31+G(d).dat","abs/acetylene_CC3_aug-cc-pVDZ.dat","abs/acetylene_CC3_aug-cc-pVQZ.dat","abs/acetylene_CC3_aug-cc-pVTZ.dat","abs/acetylene_CC3_aug-cc-pVTZ_addon.dat","abs/acetylene_CC3_d-aug-cc-pVQZ.dat","abs/acetylene_CCSDR(3)_aug-cc-pVTZ.dat","abs/acetylene_CCSDT-3_aug-cc-pVTZ.dat","abs/acetylene_CCSDTQ_6-31+G(d).dat","abs/acetylene_CCSDTQ_aug-cc-pVDZ.dat","abs/acetylene_CCSDTQ_aug-cc-pVTZ.dat","abs/acetylene_CCSDT_6-31+G(d).dat","abs/acetylene_CCSDT_aug-cc-pVDZ.dat","abs/acetylene_CCSDT_aug-cc-pVTZ.dat","abs/acetylene_CCSD_aug-cc-pVTZ.dat","abs/acetylene_CIS(D)_aug-cc-pVTZ.dat","abs/acetylene_CIS(D∞)_aug-cc-pVTZ.dat","abs/acetylene_EOM-MP2_aug-cc-pVTZ.dat","abs/acetylene_FCI_aug-cc-pVDZ.dat","abs/acetylene_FCI_aug-cc-pVTZ.dat","abs/acetylene_SCS-CC2_aug-cc-pVTZ.dat","abs/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","abs/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","abs/acetylene_SOS-CC2_aug-cc-pVTZ.dat","abs/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat","
|
||
|
|
return files
|
||
|
|
}
|
||
|
|
function getFluoFilesName(){
|
||
|
|
var files=["fluo/acetylene_ADC(2)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/acetylene_ADC(2.5)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/acetylene_ADC(3)_aug-cc-pVTZ.dat","fluo/acetylene_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC2_aug-cc-pVTZ.dat","fluo/acetylene_CC2_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC3(Full)_aug-cc-pV5Z.dat","fluo/acetylene_CC3(Full)_aug-cc-pVQZ.dat","fluo/acetylene_CC3(Full)_d-aug-cc-pV5Z.dat","fluo/acetylene_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/acetylene_CC3_6-31+G(d).dat","fluo/acetylene_CC3_aug-cc-pVDZ.dat","fluo/acetylene_CC3_aug-cc-pVQZ.dat","fluo/acetylene_CC3_aug-cc-pVTZ.dat","fluo/acetylene_CC3_aug-cc-pVTZ_addon.dat","fluo/acetylene_CC3_d-aug-cc-pVQZ.dat","fluo/acetylene_CCSDR(3)_aug-cc-pVTZ.dat","fluo/acetylene_CCSDT-3_aug-cc-pVTZ.dat","fluo/acetylene_CCSDTQ_6-31+G(d).dat","fluo/acetylene_CCSDTQ_aug-cc-pVDZ.dat","fluo/acetylene_CCSDTQ_aug-cc-pVTZ.dat","fluo/acetylene_CCSDT_6-31+G(d).dat","fluo/acetylene_CCSDT_aug-cc-pVDZ.dat","fluo/acetylene_CCSDT_aug-cc-pVTZ.dat","fluo/acetylene_CCSD_aug-cc-pVTZ.dat","fluo/acetylene_CIS(D)_aug-cc-pVTZ.dat","fluo/acetylene_CIS(D∞)_aug-cc-pVTZ.dat","fluo/acetylene_EOM-MP2_aug-cc-pVTZ.dat","fluo/acetylene_FCI_aug-cc-pVDZ.dat","fluo/acetylene_FCI_aug-cc-pVTZ.dat","fluo/acetylene_SCS-CC2_aug-cc-pVTZ.dat","fluo/acetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","fluo/acetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/acetylene_SOS-CC2_aug-cc-pVTZ.dat","fluo/acetylene_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/acetylene_TBE(Full)_CBS.dat","fluo/acetylene_TBE_aug-cc-pVTZ.dat","fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CC2_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CC3(Full)_aug-cc-pVQZ.dat","fluo/cyanoacetylene_CC3_6-31+G(d).dat","fluo/cyanoacetylene_CC3_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVQZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CC3_aug-cc-pVTZ_addon.dat","fluo/cyanoacetylene_CCSDR(3)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSDT-3_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSDTQ_6-31+G(d).dat","fluo/cyanoacetylene_CCSDTQ_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CCSDT_6-31+G(d).dat","fluo/cyanoacetylene_CCSDT_aug-cc-pVDZ.dat","fluo/cyanoacetylene_CCSDT_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CCSD_aug-cc-pVTZ.dat","fluo/cyanoacetylene_CIS(D)_aug-cc-pVTZ.dat","fluo/cyanoacetylene_EOM-MP2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_FCI_6-31+G(d).dat","fluo/cyanoacetylene_FCI_aug-cc-pVDZ.dat","fluo/cyanoacetylene_NEVPT2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SCS-CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat","fluo/cyanoacetylene_SOS-CC2_aug-cc-pVTZ.dat","fluo/cyanoacetylene_STEOM-CCSD_aug-cc-pVTZ.dat","fluo/cyanoacetylene_TBE(Full)_CBS.dat","fluo/cyanoacetylene_TBE_aug-cc-pVTZ.dat","fluo/cyanogen_ADC(2)_aug-cc-pVTZ.dat","fluo/cyanogen_ADC(2)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_ADC(2.5)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_ADC(3)_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC2_aug-cc-pVTZ.dat","fluo/cyanogen_CC2_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC3(Full)_aug-cc-pVQZ.dat","fluo/cyanogen_CC3(Full)_d-aug-cc-pVQZ.dat","fluo/cyanogen_CC3_6-31+G(d).dat","fluo/cyanogen_CC3_aug-cc-pV5Z.dat","fluo/cyanogen_CC3_aug-cc-pVDZ.dat","fluo/cyanogen_CC3_aug-cc-pVQZ.dat","fluo/cyanogen_CC3_aug-cc-pVTZ.dat","fluo/cyanogen_CC3_aug-cc-pVTZ_addon.dat","fluo/cyanogen_CC3_d-aug-cc-pVQZ.dat","fluo/cyanogen_CCSDR(3)_aug-cc-pVTZ.dat","fluo/cyanogen_CCSDT-3_aug-cc-pVTZ.dat","fluo/cyanogen_CCSDTQ_6-31+G(d).dat","fluo/cyanogen_CCSDTQ_aug-cc-pVDZ.dat","fluo/cyanogen_CCSDT_6-31+G(d).dat","fluo/cyanogen_CCSDT_aug-cc-pVDZ.dat","fluo/cyanogen_CCSDT_aug-cc-pVTZ.dat","fluo/cyanogen_CCSD_aug-cc-pVTZ.dat","fluo/cyanogen_CIS(D)_aug-cc-pVTZ.dat","fluo/cyanogen_EOM-MP2_aug-cc-pVTZ.dat","fluo/cyanogen_FCI_6-31+G(d).dat","fluo/cy
|
||
|
|
return files
|
||
|
|
}
|
||
|
|
</script>
|
||
|
|
<noscript>
|
||
|
|
<p style="background-color: red; color: white; font-size: 20; font-weight: bold;">
|
||
|
|
<span role="img" aria-label="Warning" class="emoji">⚠</span>
|
||
|
|
<span>This website work only if JavaScript is enable. You must enable
|
||
|
|
JavaScript.
|
||
|
|
<a href="https://www.enable-javascript.com/" target="_blank">How to enable JavaScript ?</a></span>
|
||
|
|
</p>
|
||
|
|
</noscript>
|
||
|
|
<p>
|
||
|
|
This page allows you to compare multiple dataset and perform statistical analyses to evaluate the accuracy of a given method.
|
||
|
|
All fields marked with an asterisk (<span style="color: red;">*</span>) are mandatory).
|
||
|
|
</p>
|
||
|
|
<form id="form_dat" action="javascript:submitdat()">
|
||
|
|
<fieldset class="main">
|
||
|
|
<fieldset>
|
||
|
|
<legend>Import custom files</legend>
|
||
|
|
<p>
|
||
|
|
Import a custom file to compare its data to the reference dataset.
|
||
|
|
</p>
|
||
|
|
<div>
|
||
|
|
<label for="absFiles_input">Import custom absorption data files</label>
|
||
|
|
<input type="file" multiple onchange="reloadCustomFiles()" id="absFiles_input" name="file_abs"></input>
|
||
|
|
</div>
|
||
|
|
<div>
|
||
|
|
<label for="fluoFiles_input">Import custom fluorescence data files</label>
|
||
|
|
<input type="file" multiple onchange="reloadCustomFiles()" id="fluoFiles_input" name="file_fluo"></input>
|
||
|
|
</div>
|
||
|
|
</fieldset>
|
||
|
|
<br>
|
||
|
|
<fieldset class="table">
|
||
|
|
<legend>Data selection</legend>
|
||
|
|
<p>Select parameters. You can use <button
|
||
|
|
disabled>Select all</button> to select all items <span hidden
|
||
|
|
data-needbrowser='{"Engine":["WebKit","Blink"],"Platform":["desktop"]}'> or the shortcut key <kbd
|
||
|
|
data-needbrowser='{"OS":["MacOS"]}'>⌘</kbd><kbd
|
||
|
|
data-neednotbrowser='{"OS":["MacOS"]}'>Ctrl</kbd>+<kbd>A</kbd></span>
|
||
|
|
</p>
|
||
|
|
<div style="display: inline-block;">
|
||
|
|
<label for="DOI_select" class="required">Set</label>
|
||
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
||
|
|
<select multiple id="DOI_select" required name="sets" onchange="reloadNextSelect(event)"></select>
|
||
|
|
</div>
|
||
|
|
<div style="display:inline-block">
|
||
|
|
<label for="mol_select" class="required">Molecule</label>
|
||
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
||
|
|
<select multiple id="mol_select" required name="molecule" onchange="reloadNextSelect(event)"></select>
|
||
|
|
</div>
|
||
|
|
<br />
|
||
|
|
<div style="display: inline-block;">
|
||
|
|
<label for="method_select" class="required">Method</label>
|
||
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
||
|
|
<select multiple id="method_select" required name="method" onchange="reloadNextSelect(event)"></select>
|
||
|
|
</div>
|
||
|
|
<div style="display: inline-block;">
|
||
|
|
<label for="basis_select" class="required">Basis set</label>
|
||
|
|
<button class="SelectAll" type="button" onclick="selectSelectAll_click(event)">Select all</button>
|
||
|
|
<select multiple id="basis_select" required name="basis" onchange="reloadNextSelect(event)"></select>
|
||
|
|
</div>
|
||
|
|
</fieldset>
|
||
|
|
<br>
|
||
|
|
<fieldset>
|
||
|
|
<legend class="required">Nature of vertical excitations</legend>
|
||
|
|
<p>Select the kind of vertical excitations you want to consider</p>
|
||
|
|
<ul class="nestedCbList" style="padding-left: 0em;">
|
||
|
|
<li>
|
||
|
|
<input type="checkbox" data-onerequired="true" checked onchange="nestedCheckbox_change(event)"
|
||
|
|
id="cb_fileType_All"></input>
|
||
|
|
<label for="cb_fileType_All"> All</label>
|
||
|
|
</li>
|
||
|
|
<ul class="nestedCbList" id="cb_exVertKindList">
|
||
|
|
<li>
|
||
|
|
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_abs" value="1" name="datatype">
|
||
|
|
<label for="cb_abs">Absorption</label>
|
||
|
|
</li>
|
||
|
|
<li>
|
||
|
|
<input type="checkbox" onchange="nestedCheckbox_change(event)" id="cb_fluo" value="2" name="datatype">
|
||
|
|
<label for="fluo">Fluorescence</label>
|
||
|
|
</li>
|
||
|
|
</ul>
|
||
|
|
</ul>
|
||
|
|
</fieldset>
|
||
|
|
<br>
|
||
|
|
<fieldset id="excitationFilter">
|
||
|
|
<legend class="required">Filters</legend>
|
||
|
|
<p>Select nature of the excited states and/or transitions</p>
|
||
|
|
<ul class="nestedCbList" style="padding-left: 0em;">
|
||
|
|
<li>
|
||
|
|
<input type="checkbox" data-onerequired="true" onchange="nestedCheckbox_change(event)"
|
||
|
|
id="cb_exType_All"></input>
|
||
|
|
<label for="cb_exType_All"> All</label>
|
||
|
|
</li>
|
||
|
|
<ul id="cb_exTypeList" class="nestedCbList">
|
||
|
|
</ul>
|
||
|
|
<p>Select if you want to include unsafe reference values in the statistics</p>
|
||
|
|
<li id="li_cb_unsafe">
|
||
|
|
<input type="checkbox" id="cb_unsafe" name="unsafe">
|
||
|
|
<label for="cb_unsafe">Unsafe</label>
|
||
|
|
</li>
|
||
|
|
</fieldset>
|
||
|
|
<br>
|
||
|
|
<fieldset>
|
||
|
|
<legend>Molecule Size</legend>
|
||
|
|
<p>Select the molecule size (by the number of non H atoms)</p>
|
||
|
|
<input class="range min" airia-label="Minimum value" data-init type="number" id="nHmin" onchange="numberRangeChange(event)">
|
||
|
|
<span>\(\leq \text{non-H atoms} \leq\)</span>
|
||
|
|
<input class="range max" airia-label="Maximum value" data-init type="number" id="nHmax" onchange="numberRangeChange(event)">
|
||
|
|
<div hidden=true>
|
||
|
|
<input type="checkbox" id="cb_nHUnknow" name="nHUnknoww">
|
||
|
|
<label for="cb_nHUnknow">Unknow size</label>
|
||
|
|
</div>
|
||
|
|
</fieldset>
|
||
|
|
<br>
|
||
|
|
<fieldset>
|
||
|
|
<legend>\(\mathrm{\%T_1}\)</legend>
|
||
|
|
<p>Select the range of single-excitation percentage \(\mathrm{\%T_1}\) of the transitions </p>
|
||
|
|
<input class="range min" airia-label="Minimum value" type="number" id="T1min" onchange="numberRangeChange(event)"
|
||
|
|
min="0" value="0">
|
||
|
|
<span>\(\leq \mathrm{\%T_1} \leq\)</span>
|
||
|
|
<input class="range max" airia-label="Maximum value" type="number" id="T1max" onchange="numberRangeChange(event)"
|
||
|
|
max="100" value="100">
|
||
|
|
</fieldset>
|
||
|
|
<br>
|
||
|
|
</fieldset>
|
||
|
|
<input type="submit" value="Load"></input>
|
||
|
|
</form>
|
||
|
|
<form id="form_ref">
|
||
|
|
<fieldset class="main">
|
||
|
|
<fieldset>
|
||
|
|
<legend>Reference data for statistical analyses</legend>
|
||
|
|
<p>Select a reference from <strong>already selected data</strong> (by default <abbr
|
||
|
|
title="Theoretical best estimate">TBE</abbr> if selected)</p>
|
||
|
|
<label for="sel_ref">Reference</label>
|
||
|
|
<select id="sel_ref" onchange="reloadStat()"></select>
|
||
|
|
</fieldset>
|
||
|
|
<br>
|
||
|
|
</fieldset>
|
||
|
|
</form>
|
||
|
|
<p>List of selected data and their corresponding statistical analysis</p>
|
||
|
|
<section id="data">
|
||
|
|
</section>
|
||
|
|
<section>
|
||
|
|
<table id="stat_table" class="datatable">
|
||
|
|
<thead class="sticky">
|
||
|
|
<th scope="col">Method</th>
|
||
|
|
<th scope="col">Count</th>
|
||
|
|
<th scope="col">Min</th>
|
||
|
|
<th scope="col">Max</th>
|
||
|
|
<th scope="col"><abbr title="Mean signed error">MSE</abbr></th>
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<th scope="col"><abbr title="Mean absolute error">MAE</abbr></th>
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<th scope="col">Median</th>
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<th scope="col">Absolute Median</th>
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<th scope="col"><abbr title="Root-mean square error ">RMSE</abbr></th>
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<th scope="col">Variance</th>
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<th scope="col"><abbr title="Standard deviation of the errors">SDE</abbr></th>
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</thead>
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<tbody>
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</tbody>
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<div id="graph_div"></div>
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</table>
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</section>
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<div class="modal">
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<span>Please Wait…</span>
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<br/>
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<progress></progress>
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</article>
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</ul>
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<p class="credits copyright text-muted">
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M. Véril
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• ©
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0001
|
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||
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|
||
|
|
|
||
|
|
•
|
||
|
|
<a href="/">QUEST: a database of highly-accurate excitation energies</a>
|
||
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|
||
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</p>
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