@@ -7,6 +7,13 @@ Multigrid is a numerical integration algorithm optimized for the computation of
77the Coulomb matrix and exchange-correlation (XC) functional. It can take
88advantage of the locality of density and orbitals when computing electron
99density and matrix elements.
10+
11+ The Multigrid algorithm employs different integration grids for different types
12+ of orbitals. Diffuse orbitals use sparse integration grids, while compact
13+ orbitals utilize denser grids. The calculations for compact orbitals are only
14+ performed within smaller spatial regions. The numerical values from different
15+ grids are then aggregated in reciprocal space using the fast Fourier transform.
16+
1017Compared to the `get_j ` function provided by the FFTDF module and the XC matrix
1118evaluation functions offered by the `numint ` module, the Multigrid algorithm
1219can achieve an order of magnitude improvement in the computation of the Coulomb
@@ -197,7 +204,7 @@ multigrid method.
197204
198205With this `Cell ` object, we can initialize the DFT instance as we would for
199206typical PBC DFT calculations. The following example demonstrates another
200- way to utlize the Multigrid algorithm, whihc integrates
207+ way which integrates
201208the Multigrid XC matrix functionality into the the molecular DFT instances.::
202209
203210 from pyscf.pbc.dft.multigrid import MultiGridNumInt2
@@ -233,7 +240,7 @@ Limitations of Multigrid algorithm
233240
234241* The `MultiGridNumInt ` class does not support the calculation of analytical nuclear gradients.
235242
236- * The `MultiGridNumInt2 ` class does not support non-orthogonal lattices, k-point
243+ * The `MultiGridNumInt2 ` class does not support k-point
237244 calculations, meta-GGA functionals, or the computation of the TDDFT fxc kernel.
238245
239246
0 commit comments