Molgrid

Molecular quadrature grid for numerical integration.

Constructors

Use predefined grid quality:

Molgrid(mol, rad_type=RadialQuad.MuraKnowles,
        quality=GridQuality.FineGrid,
        pruning=PruningScheme.Robust,
        batch_size=512)

Manual grid size specification:

Molgrid(mol, rad_type=RadialQuad.MuraKnowles,
        rad_size=70, ang_size=434,
        pruning=PruningScheme.Robust,
        batch_size=512)

Parameters

mol (Molecule) — molecular structure.
rad_type (RadialQuad) — radial quadrature scheme.
quality (GridQuality) — predefined quality level.
rad_size, ang_size (int) — custom sizes.
pruning (PruningScheme) — pruning strategy.
batch_size (int) — batch size for grid processing.

Methods

natoms_uniq() — number of unique atomic grid types.

Examples

# Standard ultrafine grid
grid = gxc.Molgrid(mol, quality=gxc.GridQuality.UltraFineGrid)

# Custom grid: 100 radial * 590 angular
grid = gxc.Molgrid(mol, rad_size=100, ang_size=590)