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Constructing Large (Multi State) Files

There are various techniques available for constructing files with many states transition moments or perturbations. Note that there are no hard limits (other than available memory) as to the number of objects that can be included in the calculation, but expect the calculation to slow as the Hamiltonian matrix sizes grow. (The Hamiltonian matrices can be inspected with "View, States". Consider the following methods
  1. The simplest (and possibly slowest) is to right click on an object in the Constants Window and select  "Add New...", which gives a list of objects that can be created under the selected object.
  2. One or more objects can easily be duplicated by selecting them Constants Window, right clicking and selecting "Copy", and then right clicking on the destination object and selecting "Paste". Using "Copy With Linked Items" rather then "Copy" will copy objects linked to the copied objects, such as perturbations and transition moments. The "Paste" will prompt to rename linked objects if there is any ambiguity.
  3. Copying and pasting objects will simply duplicate values, but a simple extrapolation is also available when copying states as above. Select two (or more) states, right click and select "Make Lower" or "Make Higher". This will create another state with the same settings as the state clicked on, with the constants derived by a polynomial fit to the constants of the selected states, sorted in order of Origin.
  4. Constants for a set of objects can be imported from a spreadsheet. This can also create objects based on a template object, and gives an easy way to create many objects. See Import From Table for how to do this. The reverse operations, "Export to CSV..." and "Export as Matrix..." (the latter for transition moments and perturbations) are also available by right clicking after selecting multiple objects.
  5. If all else fails, .pgo files are text files, essentially XML, and can be edited in most text editors, or even as output from another program. Spaces and newlines in the file are ignored, except when in strings. The tags must be correctly nested. If a wrongly structured file is loaded an error message giving the location in the file is displayed.
For viewing the overall pattern of constants, see the Constants Plot Window.