#275 Reduced density representations

[Burkhard Schmidt]

Under Octave the reduced density representation (LHS of graphics window) does work in principle, but only if plotting of expectation values is suppressed (no RHS of graphics window). Apparently the problem must have to do with the non-trivial subplot arrangement.

This Octave problem appears to be universal, i.e. it has been found in

• Demos\HarmOscillator\Gaussian_2D
• Demos\HarmOscillator\Gaussian_3D
• Demos\MolElectronic\Pyrazine

[Burkhard Schmidt]

So far, we observed this Octave problem for visualization type reduced_1d.
But does it also occur for visualization type reduced_2d?

[Burkhard Schmidt]

In passing we note that graphical representation of the purity, i.e. 'traces of the squares of these density matrices' must have been lost, probably between V5 and V6, i.e. when introducing the OOP features in the 2017/8 re-design of WavePacket.

See also https://sourceforge.net/p/wavepacket/wiki/Demos.MolElectronic.Pyrazine