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g-bauer
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Dec 2, 2022
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Two overarching comments:
- the damping coefficient is \nu in the documentation (theory section) and \beta in the code and in the interfaces which can be confusing when going through the theory section and then work with the code - should we change it to be \nu in the interfaces/code as well (breaking change)?
- nitpick:
drvs\mathrm{d}rfor integrals is different in each document. We should decide which variant to use and use it everywhere.
Awesome PR!
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You are right! The notation in the theory guide should follow the code as close as possible. That is the wohle point of it. So beta is already used of course. alpha is also commonly used when discussing line search, but alpha is used as a segment index. I went with the very explicit |
g-bauer
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Dec 4, 2022
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This PR implements a quickly converging Newton DFT solver that uses a matrix-free linear solver (GMRES) to calculate the linear subsystem. The action fo the Jacobian on the Newton step is calculated efficiently using fast Fourier transforms.
In addition, a solver log is added to every
DFTProfilethat keeps track of the residual and the execution time of the solver. This allows a detailed analysis of the choice of solver and solver parameters for any DFT calculation.closing #74