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.
I added two new classes,
yambopy/double_grid/dg_setup.pyandyambopy/double_grid/dg_convergence.py, as well as a new tutorial, for the convergence of the double grids.dg_setup.pyis used to generate an rt-compatible "FixSymm" yambo SAVE.dg_convergence.pyis 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.