Constructing Large (Multi State) Files
For viewing the overall pattern of constants, see the Constants Plot Window.
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
- 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.
- 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
- 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.
- 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.
- 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.