diff --git a/index.html b/index.html
index 0f27c81..04a2637 100644
--- a/index.html
+++ b/index.html
@@ -556,10 +556,15 @@ Default Calculation Settings
Default basis set for new calculations
+
+
+
+
Reference (SCF) step added automatically for molecular calculations
+
-
Default correlated method for molecular (geometry + basis) calculations. A DF-HF reference step is added automatically.
+
Default correlated method for molecular (geometry + basis) calculations. The default reference step is added automatically.
diff --git a/js/elemco-methods.js b/js/elemco-methods.js
index 1ab5f5b..a50afc8 100644
--- a/js/elemco-methods.js
+++ b/js/elemco-methods.js
@@ -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 },
diff --git a/js/elemco.js b/js/elemco.js
index 12b6d3a..4bfb349 100644
--- a/js/elemco.js
+++ b/js/elemco.js
@@ -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') {
@@ -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) {
@@ -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 };
@@ -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();
});
diff --git a/js/preferences.js b/js/preferences.js
index 282f8c6..c3a10de 100644
--- a/js/preferences.js
+++ b/js/preferences.js
@@ -27,6 +27,7 @@ const DEFAULT_PREFERENCES = {
// ElemCo.jl settings
defaultBasisSet: 'cc-pVDZ',
+ defaultReference: 'hf',
defaultMethodMolecule: 'ccsd_t',
defaultMethodFcidump: 'lambda_ccsd_t',
juliaCommand: 'julia',
@@ -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)');
@@ -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');