Developers:Tests to be added

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There is in the current version of Octopus few parts of the code which are not tested properly, or not tested at all. Here is a non-exhaustive list of test to be added (if the test already exists, please remove it from the list):

3D Periodic systems

  • GS of non-cubic cells for hexagonal symmetry
  • Beyond LDA/GGA tests: mGGA, SIC, ...
  • Forces and the stress tensor for primitive cells
  • Spin-polarised systems, magnetic materials and metals
  • Geometrical optimization in cubic/primitive cells
  • GS Test of every output quantity and every output format
  • TD calculations

Mixed periodicities

  • Basic GS calculations in 1D periodic and 2D periodic
  • Forces
  • Geometrical optimization
  • GS output
  • TD calc., current, population, n_excited_el,...
  • Beyond LDA/GGA tests: mGGA, SIC, ...

Other

  • Spin-polarized version of ADSIC.