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Improve the multigrid docs
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source/modules/pbc/multigrid.rst

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@@ -7,6 +7,13 @@ Multigrid is a numerical integration algorithm optimized for the computation of
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the Coulomb matrix and exchange-correlation (XC) functional. It can take
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advantage of the locality of density and orbitals when computing electron
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density and matrix elements.
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The Multigrid algorithm employs different integration grids for different types
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of orbitals. Diffuse orbitals use sparse integration grids, while compact
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orbitals utilize denser grids. The calculations for compact orbitals are only
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performed within smaller spatial regions. The numerical values from different
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grids are then aggregated in reciprocal space using the fast Fourier transform.
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Compared to the `get_j` function provided by the FFTDF module and the XC matrix
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evaluation functions offered by the `numint` module, the Multigrid algorithm
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can achieve an order of magnitude improvement in the computation of the Coulomb
@@ -197,7 +204,7 @@ multigrid method.
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With this `Cell` object, we can initialize the DFT instance as we would for
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typical PBC DFT calculations. The following example demonstrates another
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way to utlize the Multigrid algorithm, whihc integrates
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way which integrates
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the Multigrid XC matrix functionality into the the molecular DFT instances.::
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from pyscf.pbc.dft.multigrid import MultiGridNumInt2
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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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* The `MultiGridNumInt2` class does not support k-point
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calculations, meta-GGA functionals, or the computation of the TDDFT fxc kernel.
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