Dear PSI4 community,
We have recently worked on an interface of PSI4 with a stand-alone orbital localization code(ROSE)| which takes the information from the original wavefunction(wfn) object of PSI4, localizes the orbitals and then writes them back to wfn. However, the output from ROSE has truncated number of orbitals(and orbital energies) which we re-write back to the original wfn. As a result there is a dimension mismatch between the original ‘Ca’ and ‘epsilon_a’ objects of wfn and the output( numpy array) from ROSE.
So my question is there any general python functionality/methods of deallocating and reallocating these objects with the new matrix dimensions ?
thanks and regards,
Souloke