GPUE-group/GPUE

Mismatch in input wavefunction and output wavefunction even if they are in the same time step

Opened this issue · 1 comments

jc-oist commented

The bug can be replicated as follows:

  1. Perform a ground state and real time evolution, with more than 1 time step in real time evolution. Retrieve the wfc_ev_0 and wfc_evi_0 wavefunctions and create a new data.h5 file using this.
  2. Now only perform the real time evolution using the new data.h5 file. Retrieve the 'new' wfc_ev_0 and wfc_evi_0 wavefucntions.
  3. Compare the density profile of these two wavefunctions, you will see two different density profiles. There should be no difference between the density profiles since they should be the same wavefunctions both in time step = 0.
leios commented

Note that this only seems to be an issue when the wavefunctions are written to the HDF5 file via the provided python scripts in write_data.py.