# grid

If used as a global command, a structure may be defined and the grid and Voronoi weight derivatives are computed.

This command can appear in the global context.

### Options

batch_size

The maximum size of a batch of points.

• The type is int
• The default is 128
cutoff

The maximum switching length for modified Becke partitioning of Laqua, Kussmann, and Ochsenfeld (doi: 10.1063/1.5049435).

A value of infinity (the current default) retains the standard Becke partitioning that is used by many grid schemes.

Laqua et al. suggest a cutoff of 5 bohr in their modified Becke partitioning. This will lead to fast and linear scaling algorithm in the grid construction and grid weight derivatives.

• The type is quantity
• The default is 5 bohr
name

Define the name of fixed-pruned grid to be used.

This option is deprecated.

• The type is string-lowered
• There is no default value.
• The value must be one of:
• sg0 - Gill's SG-0 standard grid.
• sg1 - Gill's SG-1 standard grid.
• neese - Neese's fixed pruned grid. See neese_index option.
neese

Use a Neese grid, with specified integer index.

• The type is int
• The default is 4
• The value must be one of:
• 3
• 4
• 5
• 6
• 7
neese_index

Grid definition when using neese type grid. values 1 to 7 defined

This option is deprecated.

• The type is int
• There is no default value.
• The value must be one of:
• 3
• 4
• 5
• 6
• 7
sg

Use one of Gill's standard grids, sg0 or sg1.

• The type is int
• There is no default value.
• The value must be one of:
• 0
• 1
voronoi_derivative_threshold

Threshold for screening contributions to the grid weight derivatives

• The type is real
• The default is 1e-16