| Basis | $+ html.Snippet("gui/snippets/input-combo", "name=tonto_basis", "items=spy.tonto.getBasisListStr()", "value=GetVar('settings.tonto.basis.name')", "onchange=SetVar('settings.tonto.basis.name', html.GetValue('~name~'))") $- | Method | $+ html.Snippet("gui/snippets/input-combo", "name=tonto_method", "items='Restricted Hartee-Fock<-rhf;Restricted Kohn-Sham<-rks'", "value=GetVar('settings.tonto.method')", "onchange=SetVar('settings.tonto.method', html.GetValue('~name~'))") $- |
| Thermal smearing model | $+ html.Snippet("gui/snippets/input-combo", "name=tonto_ts_model", "items='none;hirshfeld;stewart;coppens;tanaka'", "value=GetVar('settings.tonto.thermal_smearing_model')", "onchange=SetVar('settings.tonto.thermal_smearing_model', html.GetValue('~name~'))") $- | Partition model | $+ html.Snippet("gui/snippets/input-combo", "name=tonto_partition_model", "items='none;mulliken;gaussian'", "value=GetVar('settings.tonto.partition_model')", "onchange=SetVar('settings.tonto.partition_model', html.GetValue('~name~'))") $- |
| Optimise scale | $+ html.Snippet("gui/snippets/input-checkbox", "name=tonto_optimise_scale", "checked=GetVar('settings.tonto.optimise_scale')", "onclick=SetVar('settings.tonto.optimise_scale', html.GetState('~name~'))") $- | Optimise extinction | $+ html.Snippet("gui/snippets/input-checkbox", "name=tonto_optimise_extinction", "checked=GetVar('settings.tonto.optimise_extinction')", "onclick=SetVar('settings.tonto.optimise_extinction', html.GetState('~name~'))") $- |
| Correct dispersion | $+ html.Snippet("gui/snippets/input-checkbox", "name=tonto_correct_dispersion", "checked=GetVar('settings.tonto.correct_dispersion')", "onclick=SetVar('settings.tonto.correct_dispersion', html.GetState('~name~'))") $- | Isotropic H atoms | $+ html.Snippet("gui/snippets/input-checkbox", "name=tonto_isot_H", "checked=GetVar('settings.tonto.refine_h_u_iso')", "onclick=SetVar('settings.tonto.refine_h_u_iso', html.GetState('~name~'))") $- |
| Convergence | $+ html.Snippet("gui/snippets/input-text", "name=tonto_convergence_val", "value=GetVar('settings.tonto.convergence.value')", "onchange=SetVar('settings.tonto.convergence.value', html.GetValue('~name~'))") $- | Convergence tolerance | $+ html.Snippet("gui/snippets/input-text", "name=tonto_convergence_tol", "value=GetVar('settings.tonto.convergence.tolerance')", "onchange=SetVar('settings.tonto.convergence.tolerance', html.GetValue('~name~'))") $- |
| Convergence presets | $+ html.Snippet("gui/snippets/input-combo", "name=tonto_convergence_presets", "items=';strict;loose'", "value=", "onchange=spy.tonto.onConvergencePresetChange(html.GetValue(~name~))") $- | Refine positions only | $+ html.Snippet("gui/snippets/input-checkbox", "name=tonto_positions_only", "checked=GetVar('settings.tonto.refine_positions_only')", "onclick=SetVar('settings.tonto.refine_positions_only', html.GetState('~name~'))") $- |