Grid batching by adapted cut-plane #5599
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mohanchen
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* initial commit * continue... * crude test... * continue... * complete! * more test * small fix
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This PR is part of the grid integration (based on atom-centered overlapping grid).
In this PR, a batching algorithm based on https://people.eecs.berkeley.edu/~wkahan/MathH110/Separate.pdf is implemented, which recursively uses cut planes to divide grid points into two subsets using the "MaxMin" algorithm, until the number of points in each subset (batch) is no more than m_thr.
A preview of this algorithm is as follows:
In the presence of MPI, an extra hashing is necessary to distribute grid points into different processes before applying this maxmin algorithm. This will be implemented in a future PR.