Plotting

• Electron-hole correlation plots
• Generation of property graphs
• Absorption spectrum
• Fragment decomposition (e/h populations)
• Fragment decomposition (Omega matrices)

Electron-hole correlation plots

Electron-hole correlation plots can be created with the plot_OmFrag.py utility. You are asked about the output options directly by this script. To view the output, simply open the file OmFrag.html in a web browser (Example).

Generation of property graphs

The plot_graph.py allows automatic generation of graphs of the different properties evaluated by TheoDORE. For this purpose, it is assumed that several directories with analagous computations are present (e.g. from a potential curve).

Call plot_graph.py and follow the instructions on the screen.

The graphs are collected in a file graphs.html (Example).

For parsing Newton-X trajectories, a specialized script plot_graph_nx.py exists.

Absorption spectrum

Create a convoluted absorption spectrum from the energies and oscillator strengths parsed by analyze_tden.py.

spectrum.py <tden_summ1> [<tden_summ2> ...]

It is also possible to compute the density of states (no weighting by oscillator strengths) and to add restrictions with respect to the states chosen (e.g. only states with CT > 0.5).

Fragment decomposition (e/h populations)

An interactive script plot_frag_decomp.py can be used for plotting the fragment decomposition of the electron and hole populations of the excited states. To be called after analyze_tden.py

Fragment decomposition (Omega matrices)

An interactive script plot_Om_bars.py can be used for plotting the fragment decomposition of the electron and hole populations of the excited states. To be called after analyze_tden.py. The script proceeds by asking for different components, which are each in turn composed of several donor/acceptor pairs. To define, for example, the MLCT states in a complex with three ligands, proceed like this:

Name of component 1
Choice: MLCT

Color for plotting
Choice: blue

 *** Fragment pairs belonging to MLCT ***
  Enter two indices between 1 and 4, separated by spaces
  Leave empty to finish

Hole/electron indices for pair 1
Choice: 1 2

Hole/electron indices for pair 2
Choice: 1 3

Hole/electron indices for pair 3
Choice: 1 4

Hole/electron indices for pair 4
Choice: 
 ... switching to next component.