Multigrid documentation #171
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tberkel
reviewed
Aug 4, 2025
| evaluation functions offered by the `numint` module, the Multigrid algorithm | ||
| can achieve an order of magnitude improvement in the computation of the Coulomb | ||
| matrix and DFT XC matrix. | ||
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Maybe just add 1-2 sentences in the introduction to describe the theory/method underlying multigrid?
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| With this `Cell` object, we can initialize the DFT instance as we would for | ||
| typical PBC DFT calculations. The following example demonstrates another | ||
| way to utlize the Multigrid algorithm, whihc integrates |
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utlize -> utilize and whihc -> which
fishjojo
reviewed
Sep 16, 2025
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| * The `MultiGridNumInt` class does not support the calculation of analytical nuclear gradients. | ||
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| * The `MultiGridNumInt2` class does not support non-orthogonal lattices, k-point |
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non-orthogonal cells are supported
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