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Add exact-AO HF/UHF to the reference selector #52

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Merged
dnkats merged 2 commits into from
Aug 25, 2026
Merged

Add exact-AO HF/UHF to the reference selector #52

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50aa20d
Add exact-AO HF/UHF to the reference selector
dnkats Aug 25, 2026
9ab920d
Plain HF/UHF labels; default-reference preference (default: HF)
dnkats Aug 25, 2026
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7 changes: 6 additions & 1 deletion index.html
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Original file line number Diff line number Diff line change
Expand Up @@ -556,10 +556,15 @@ <h4>Default Calculation Settings</h4>
</select>
<div class="preference-description">Default basis set for new calculations</div>
</div>
<div class="preference-item">
<label class="preference-label">Default reference:</label>
<select id="pref-reference" class="preference-select"></select>
<div class="preference-description">Reference (SCF) step added automatically for molecular calculations</div>
</div>
<div class="preference-item">
<label class="preference-label">Default method (molecule):</label>
<select id="pref-method-molecule" class="preference-select"></select>
<div class="preference-description">Default correlated method for molecular (geometry + basis) calculations. A DF-HF reference step is added automatically.</div>
<div class="preference-description">Default correlated method for molecular (geometry + basis) calculations. The default reference step is added automatically.</div>
</div>
<div class="preference-item">
<label class="preference-label">Default method (FCIDUMP):</label>
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2 changes: 2 additions & 0 deletions js/elemco-methods.js
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Expand Up @@ -16,6 +16,8 @@ const ELEMCO_METHODS = {
reference: [
{ id: 'dfhf', label: 'DF-HF (RHF)', macro: '@dfhf', groups: ['scf', 'int'] },
{ id: 'dfuhf', label: 'DF-UHF', macro: '@dfuhf', groups: ['scf', 'int'] },
{ id: 'hf', label: 'HF', macro: '@hf', groups: ['scf', 'int'] },
{ id: 'uhf', label: 'UHF', macro: '@uhf', groups: ['scf', 'int'] },
{ id: 'dfmcscf', label: 'DF-MCSCF', macro: '@dfmcscf', groups: ['scf', 'wf'] },
{ id: 'bohf', label: 'BO-HF (FCIDUMP)', macro: '@bohf', groups: ['scf'], advanced: true },
{ id: 'bouhf', label: 'BO-UHF (FCIDUMP)', macro: '@bouhf', groups: ['scf'], advanced: true },
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18 changes: 13 additions & 5 deletions js/elemco.js
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Expand Up @@ -311,8 +311,8 @@ function makeMethodStep(category, methodId) {
return step;
}
// Default step list for a mode, from preferences. Molecule mode always starts
// with a DF-HF reference; FCIDUMP mode adds no reference when a correlated method
// is chosen. A method value of 'HF' means reference-only (no correlation step).
// with the preferred reference; FCIDUMP mode adds no reference when a correlated
// method is chosen. A method value of 'HF' means reference-only (no correlation step).
function elcBuildDefaultSteps(mode) {
const prefs = (typeof getPreferences === 'function') ? getPreferences() : {};
if (mode === 'fcidump') {
Expand All @@ -321,10 +321,18 @@ function elcBuildDefaultSteps(mode) {
return [makeMethodStep('correlation', m)];
}
const m = prefs.defaultMethodMolecule || 'ccsd_t';
const steps = [makeMethodStep('reference', 'dfhf')];
const steps = [makeMethodStep('reference', elcDefaultReference())];
if (m && m !== 'HF') steps.push(makeMethodStep('correlation', m));
return steps;
}
// The reference chosen in the preferences (default: exact-AO HF), validated
// against the registry so a stale stored id cannot break the step.
function elcDefaultReference() {
const prefs = (typeof getPreferences === 'function') ? getPreferences() : {};
const id = prefs.defaultReference || 'hf';
const known = ((typeof window !== 'undefined' && window.ELEMCO_METHODS) || {}).reference || [];
return known.some((r) => r.id === id) ? id : 'hf';
}
// Are the current steps still the untouched defaults for `mode`? (structural
// comparison, ignoring ids). Used to decide whether a mode change may rebuild.
function elcStepsMatchDefault(mode) {
Expand Down Expand Up @@ -419,7 +427,7 @@ function syncElemCoBasisFromPrefs() {
function addElemCoStep(type) {
initElemCoState();
let step;
if (type === 'reference') step = makeMethodStep('reference', 'dfhf');
if (type === 'reference') step = makeMethodStep('reference', elcDefaultReference());
else if (type === 'correlation') step = makeMethodStep('correlation', 'dcsd');
else if (type === 'export') step = { id: 's' + (elcStepSeq++), kind: 'export', filename: 'orbitals.molden' };
else if (type === 'macro') step = { id: 's' + (elcStepSeq++), kind: 'macro', macro: 'export_molden', args: '', options: {}, _optsOpen: false };
Expand Down Expand Up @@ -505,7 +513,7 @@ function renderElemCoSteps() {
const b = elcEl('button', { type: 'button' }, 'Add reference');
b.addEventListener('click', () => {
initElemCoState();
elemcoState.steps.unshift(makeMethodStep('reference', 'dfhf'));
elemcoState.steps.unshift(makeMethodStep('reference', elcDefaultReference()));
renderElemCoSteps();
updateElemCoInput();
});
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16 changes: 16 additions & 0 deletions js/preferences.js
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Expand Up @@ -27,6 +27,7 @@ const DEFAULT_PREFERENCES = {

// ElemCo.jl settings
defaultBasisSet: 'cc-pVDZ',
defaultReference: 'hf',
defaultMethodMolecule: 'ccsd_t',
defaultMethodFcidump: 'lambda_ccsd_t',
juliaCommand: 'julia',
Expand Down Expand Up @@ -217,6 +218,19 @@ function loadPreferencesIntoUI() {
const basisSetSelect = document.getElementById('pref-basis-set');
if (basisSetSelect) basisSetSelect.value = prefs.defaultBasisSet || 'cc-pVDZ';

const refSelect = document.getElementById('pref-reference');
if (refSelect) {
refSelect.innerHTML = '';
const refs = ((typeof window !== 'undefined' && window.ELEMCO_METHODS) || {}).reference || [];
refs.filter((r) => !r.advanced).forEach((r) => {
const o = document.createElement('option');
o.value = r.id;
o.textContent = r.label;
refSelect.appendChild(o);
});
refSelect.value = prefs.defaultReference || 'hf';
}

const molMethodSelect = document.getElementById('pref-method-molecule');
const fciMethodSelect = document.getElementById('pref-method-fcidump');
elcPopulateMethodPrefSelect(molMethodSelect, 'HF (reference only)');
Expand Down Expand Up @@ -312,6 +326,8 @@ function savePreferencesFromUI() {
const basisSetSelect = document.getElementById('pref-basis-set');
if (basisSetSelect) prefs.defaultBasisSet = basisSetSelect.value;

const refSelect = document.getElementById('pref-reference');
if (refSelect) prefs.defaultReference = refSelect.value;
const molMethodSelect = document.getElementById('pref-method-molecule');
if (molMethodSelect) prefs.defaultMethodMolecule = molMethodSelect.value;
const fciMethodSelect = document.getElementById('pref-method-fcidump');
Expand Down
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