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Restart issue in derivative couplings with orbitals_type : 'both' #329

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@juliette1996

Hello, I'm having some issues with the restart of a derivative coupling calculation when using the keyword orbitals_type : 'both' in my yml input.
With orbitals_type : 'both', if a job is stopped after the calculation of the first few points, a restart will recalculate all the points from the beginning. On the other hand, when using the same yml input without orbitals_type : 'both' (line commented with #), a restart will correctly take place, thus recognizing that the first few points have already been calculated.
I attach you my yml input file. I'm working with the last versions of both qmflows and nano-qmflows and cp2k/7.1.0.

workflow: distribute_derivative_couplings
project_name: triplet_at_singlet_34K
dt: 2.5
active_space: [30, 30]
algorithm: "levine"
orbitals_type : 'both'
tracking: False
path_hdf5: "triplet_at_singlet_34K.hdf5"
path_traj_xyz: "qmworks-cp2k-pos-1.xyz"
scratch_path: "/scratch-shared/ncvul158/gbiffi"
workdir: "."
blocks: 5
job_scheduler:
  free_format:  "
   #!/bin/sh\n
   #SBATCH -N 2\n
   #SBATCH --tasks-per-node 24\n
   #SBATCH -t 00:20:00\n
   #SBATCH -p short\n\n

   conda activate escience\n
   module load 2020\n
   module load CP2K/7.1.0-foss-2020a\n
   module unload SciPy-bundle\n
   module unload Python\n\n"

cp2k_general_settings:
  basis:  "DZVP-MOLOPT-SR-GTH"
  potential: "GTH-PBE"
  path_basis: "/home/ncvul158/cp2k_basis/"
  cell_parameters:    35.658222233
  cell_angles: [90, 90, 90]
  file_cell_parameters: "qmworks-cp2k-1.cell"
  periodic: XYZ
  executable: cp2k.popt

  cp2k_settings_main:
    specific:
      template: pbe_main

  cp2k_settings_guess:
    specific:
      template: pbe_guess

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