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grid

Settings for the quadrature 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.

Subcommands

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