Grid input documentation

Create local or distributed grid for lattice.

Used to initialize class qimpy.grid.Grid.

YAML template:

allow-parallel: yes  # Whether to allow splitting the grid over a process group.
ke-cutoff: null      # Kinetic-energy cutoff for grid in Hartrees.
shape: null          # Explicit grid dimensions [Nx, Ny, Nz].

Parameters:

allow-parallel

Type: bool, Default: yes

Whether to allow splitting the grid over a process group. If set to :yamlkey:`no`, the grid is not split regardless of whether a process group is provided. This may be useful to avoid overhead from parallel FFTs in large GPU jobs.

ke-cutoff

Type: float or null, Default: null

Kinetic-energy cutoff for grid in Hartrees. If unspecified, this is taken to be its minimum value: 4x the wavefunction kinetic energy cutoff. This has no effect if shape is specified explicitly.

shape

Type: int | None, Default: null

Explicit grid dimensions [Nx, Ny, Nz]. Highest precedence, and if specified, will supercede ke_cutoff.