Iterative solver for charge equilibration - #12
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By default, charge equilibration uses
torch.linalg.solve()to solve the system of equations. They don't document what method it uses, but it's probably LU. Especially for large systems, an iterative solver can be a lot faster. PyTorch doesn't provide any iterative solvers, but someone ported the SciPy implementation of MINRES to PyTorch. I added it as an option.