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New version is in pyaies/occ-fgx openMP+MPI occ-fft: make FFTDF faster for gamma and k-points PBC system by using occ- method It is just an uniform grids occ-sgX for PBC system by using FFT to get 1e integrals The openMP+MPI occ-fft is already in mpi4pyscf dev version, see the example 01-parallel_krhf_occ.py to do calculation. Need PySCF