Enumerations

This page documents the high-level enums exposed by the Python bindings.

ExecutionSpace

Determines where computations execute:

  • ExecutionSpace.Host — run on CPU.

  • ExecutionSpace.Device — run on GPU (requires CUDA/HIP build).

Example:

integrator = gxc.Integrator(gxc.ExecutionSpace.Host, mol, basis, grid)

GridQuality

Predefined grid quality levels (increasing accuracy → increasing cost):

  • GridQuality.GM3 — Treutler–Ahlrichs Grid Model 3: 35 radial, 110 angular points.

  • GridQuality.GM5 — Treutler–Ahlrichs Grid Model 5: 50 radial, 302 angular points.

  • GridQuality.FineGrid — 75 radial, 302 angular points.

  • GridQuality.UltraFineGrid — 99 radial, 590 angular points.

  • GridQuality.SuperFineGrid — 175 (H-He) / 250 (Li-…) radial, 974 angular points.

RadialQuad

Radial quadrature schemes for atomic grids:

  • RadialQuad.MuraKnowles — Mura–Knowles Log3 quadrature.

  • RadialQuad.MurrayHandyLaming — Murray–Handy–Laming quadrature.

  • RadialQuad.TreutlerAhlrichs — Treutler–Ahlrichs quadrature.

PruningScheme

Grid pruning strategies to remove redundant angular points:

  • PruningScheme.Unpruned — no pruning (slowest).

  • PruningScheme.Robust — Psi4’s robust pruning scheme (recommended).

  • PruningScheme.Treutler — Treutler–Ahlrichs pruning.

Usage note

These enums are passed to constructors like gauxc.Molgrid to control grid construction and evaluation behavior. See Molgrid.