Presets and Defaults

AMSinput presets define input values to be used for some input options, replacing the normal default values.

A preset normally sets just a few input options. After you have selected a preset, fields that are set by the selected preset will be show with a green color.

Fields that are adjusted by the user will NOT be overwritten when using a preset, they will be marked with a red color if the preset has a different value.

A special preset None is included which sets no options, using it will revert all fields that are not adjusted by the user (all green fields) to their Default values.


Details regarding preset matching to modules/tasks have been changed, and bugs fixed, in the 2023.102 release. If you used SinglePoint.tpl to define your defaults for everything, rename that file to *_*.tpl. SinglePoint is no longer a special task, and instead the * wildcard may be used for task or module.

When are presets used

AMSinput sets the defaults (for all fields) according to the Defaults preset by SCM or the user on startup. Next, other presets may be loaded:

  1. Automatic preset loading

AMSinput tries to load a matching preset when the user switches from module (ADF, BAND, etc) or task. First the matching preset is determined. If it is different from the current preset in use (if any), it will be used. If no matching preset is found, and the current preset does not match the current module, the None preset is used.

  1. User loading a preset

A preset is also used when explicitly selected by the user from the File -> Preset menu. Alternatively, right-click on a field to get a pop-up menu with options to reset that particular field, or to save a particular Preset.

  1. User resetting preset values

Use the Reset option (Reset To AMS_Defaults for example) in the Preset menu to reset all values to the defaults, without applying any other preset. The None preset is similar, it resets all fields set by the current preset but leaves fields changed by the user as they are.

Saving presets

You can save a Preset using the File -> Preset -> Save… menu command.


Many input options are shared between modules, like most AMS driver options. Adjusting them for one module will also adjust them for other modules.

If you make your preset module specific (for example by saving it with name ADF) it will only be used for that module. Switching to another module will reset to None (or some other matching preset).

In the help balloon you can find detailed information about the matching rules for presets, which determine the preset automatically used.

By default presets are saved in the $HOME/.scmgui/Tpl directory. This can be changed by setting the SCM_TPLDIR environment variable.

If you save a preset with the same name as one of the default presets, it will effectively replace that preset. One exception: the SCM supplied Defaults are always read first, and thus cannot be replaced.

To delete your own preset(s), use the ‘Delete’ command from the Preset menu.

Matching presets with modules / tasks

When you switch the Task or Module, AMSinput will try to load a matching preset.

The Default preset is always loaded first, thus fields will be reset to their default value. Next the first matching preset will be loaded according to these matches:

  • Module_Task: Module and Task must match (for example ADF_SinglePoint),

  • Module_*: Module must match (for example DFTB_*),

  • Module: (no underscore): Module must match (for example BAND),

  • *_Task: Task must match (for example *_GeometryOptimization),

  • *_*: always matches (for example *_*).

For presets to match, spaces and minus signs are ignored. The Module names should be as visible in AMSinput (in the orange menu).

Default values used

AMSinput always first uses the Defaults preset as included by SCM.

Next the Defaults preset defined by the user (if any).

Next default values defined in the code (via the input_def json files) will be used, but only if they have not yet been set.

Next a preset matching the current module and task will be loaded (either from SCM or defined by the user). Fields that are adjusted by the user will NOT be overwritten when using a preset, they will be marked with a red color if the preset has a different value.

Finally a used may force a preset to be used by using the File -> Preset menu. This will override the automatically loaded preset from the previous step. Again, fields that are adjusted by the user will NOT be overwritten when using a preset, they will be marked with a red color if the preset has a different value.

Color Code

The input fields use a color coding to warn you they have been modified:

  • No special color: the field has its default value (from Defaults.tpl by SCM or by the user).

  • Yellow: the field has been changed by the user (only).

  • Green: the field has been changed by the preset (only).

  • Red: the field has been changed by the preset, and next by the user.

The pull-down menus in the panel bar use a similar color-coding to point you to fields that have been changed:

  • No special color: all fields in the panel have their original default value.

  • Yellow: some fields have been changed by the user.

  • Green: some fields has been changed by the preset.

  • Red: some fields has been changed by the preset, and some (possibly also) by the user.

Input options remarks

Spin and Occupation

The spin and occupation panel allows you to specify the occupations of the orbitals per symmetry. In case of an unrestricted calculation you can also specify the occupations per spin type.

To show the available symmetries, AMSinput needs the result of an ADF calculation. If a previous calculation is available (without specifying the occupations), it will use the information from that calculation to generate the proper options in this panel. If such results are not available, AMSinput will suggest to run a short guess calculation: a preliminary run with an inaccurate grid, only a few SCF cycles and stopping immediately after the SCF. Hopefully this guess calculation will allow you to generate sensible occupation.

The energy levels of the guess calculation (or previous calculation if available) will be shown using AMSlevels. Be aware that it is the result of the guess calculation, and not your proper results!