Grid input documentation

Create local or distributed grid for lattice.

Used to initialize class qimpy.grid.Grid.

YAML template:

ke-cutoff: null  # Kinetic-energy cutoff for grid in Hartrees.
shape: null      # Explicit grid dimensions [Nx, Ny, Nz].

Parameters:

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: list of int, or null, Default: null

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