Coulomb input documentation

Initialize coulomb interactions.

Used to initialize class qimpy.grid.coulomb.Coulomb.

YAML template:

embed: no     # Whether to embed the Coulomb interaction.
analytic: no  # Whether to use an analytic or a numerical truncation scheme.
radius: 0.0   # Length-scale for analytic truncation scheme.

Parameters:

embed

Type: bool, Default: no

Whether to embed the Coulomb interaction.

analytic

Type: bool, Default: no

Whether to use an analytic or a numerical truncation scheme. This only matters when 0 or 1 directions are periodic: selecting spherical or cylindrical truncation when yes, and the numerical Wigner-Seitz kernel otherwise (default).

radius

Type: float, Default: 0.0

Length-scale for analytic truncation scheme. If zero (default), use the in-radius of the Wigner-Seitz cell along the truncated directions.