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Automatic double grid convergence using IP calculations in frequency space #13

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@palful

I added two new classes, yambopy/double_grid/dg_setup.py and yambopy/double_grid/dg_convergence.py, as well as a new tutorial, for the convergence of the double grids.

  • dg_setup.py is used to generate an rt-compatible "FixSymm" yambo SAVE.
  • dg_convergence.py is a workflow that runs multiple qe-nscf and yambo-ip calculations following a tree structure where for every coarse grid provided, a series of "children" fine grids are automatically computed. New coarse and fine grids can be added along the way. For each case, IP absorption is computed.

What is missing: automatic analysis of the momenta of the spectral functions to determine convergence of fine grids.

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