Bug: Using RhoDyn with default propagator fails to print density matrix when requested
Dear OpenMolcas developers,
While running a RhoDyn simulation, I came across the following bug: Simulating dynamics for 5 fs and setting the TFDM keyword, which controls the time step at which the full density matrix is printed, to some value, 0.1 fs say, one would expect that the $Project.rhodyn.h5 to contain the tensors FDM_I and FDM_R with dimension (number of states, number of states, number of time steps). These tensors are indeed present, but are full of zeros, even though the populations printed by RhoDyn say otherwise.
I have managed to isolate the bug and will open a merge request fixing this issue asap.
Kind regards, Yorick Lassmann