GauXC settings

GauXC provides different settings for defining the behavior of the library. Mainly these settings are used to define the molecular integration scheme and the parallelization strategy.

Molecular grid

For creating a GauXC::MolGrid we need to specify the following parameters:

AtomicGridSizeDefault

Defines the number of angular and radial points in the atomic grid. Possible options are Fine (75, 302), UltraFine (99, 590), SuperFine (250, 974), GM3 (35, 110) and GM5 (50, 302).

RadialQuad

Defines the radial quadrature scheme to be used for the atomic grid. Possible options are Becke,[1] MuraKnowles,[2] TreutlerAhlrichs,[3] and MurrayHandyLaming.[4]

PruningScheme

Defines the pruning scheme to construct the molecular grid weights from the atomic grids. Possible options are Unpruned, Robust, and Treutler.

BatchSize

Defines the batch size for processing grid points in parallel. Default is 512 points per batch, however larger values up around 10000 are recommended for better performance.

References

[1]

Axel D Becke. A multicenter numerical integration scheme for polyatomic molecules. The Journal of chemical physics, 88(4):2547–2553, 1988. doi:10.1063/1.454033.

[2]

Michael E Mura and Peter J Knowles. Improved radial grids for quadrature in molecular density-functional calculations. The Journal of Chemical Physics, 104(24):9848–9858, 1996. doi:10.1063/1.471749.

[3]

Oliver Treutler and Reinhart Ahlrichs. Efficient molecular numerical integration schemes. The Journal of Chemical Physics, 102(1):346–354, 1995. doi:10.1063/1.469408.

[4]

Christopher W Murray, Nicholas C Handy, and Gregory J Laming. Quadrature schemes for integrals of density functional theory. Molecular Physics, 78(4):997–1014, 1993. doi:10.1080/00268979300100651.