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.