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 number of points in each batch of the grid. If not specified, it will be determined based on batching_scheme. For batching with fixed batch sizes, this number is 128; for batching using an octree, this number is 500.
- The type is int
- There is no default value.
batching_scheme
-
Choose the batching scheme for the grid.
- The type is string-lowered
- The default is fixed_batch_size
- The value must be one of:
fixed_batch_size
- Obtain the grid batches with fixed batch size.octree
- Determine the batches using an octree.
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