qimpy.grid.coulomb.Coulomb

class Coulomb(*, grid, n_ions=1, embed=False, analytic=False, radius=0.0, checkpoint_in=(None, ''))

Coulomb interactions between fields and point charges.

Parameters:

__init__(*, grid, n_ions=1, embed=False, analytic=False, radius=0.0, checkpoint_in=(None, ''))

Initialize coulomb interactions.

Parameters:

grid (Grid) – Fields for coulomb interaction will be on this grid.
n_ions (int) – Number of point charges to optimize Ewald sums for.
embed (bool) – [Input file] Whether to embed the Coulomb interaction.
analytic (bool) – [Input file] 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 True, and the numerical Wigner-Seitz kernel otherwise (default).
radius (float) – [Input file] Length-scale for analytic truncation scheme. If zero (default), use the in-radius of the Wigner-Seitz cell along the truncated directions.
checkpoint_in (CheckpointPath)

Return type:

None

Methods

`__init__`	Initialize coulomb interactions.
`add_child`	Construct child object self.`attr_name` of type cls.
`add_child_one_of`	Invoke add_child on one of several child options in args.
`save_checkpoint`	Save self and all children in hierarchy to cp_path.
`update_lattice_dependent`	Update all members due to change of lattice vectors.

Attributes

`grid`	Grid associated with fields for coulomb interaction
`embed`	Whether to embed the Coulomb interaction
`analytic`	Whether to use an analytic or a numerical truncation scheme
`radius`	Radius for analytical truncation (use in-radius if zero)
`ion_width`	Ion-charge gaussian width for embedding and solvation
`kernel`	Coulomb kernel
`ewald`	Ewald sum
`child_names`	Names of attributes with child objects.
`variant_name`	Version of children having variants (if any)

update_lattice_dependent()

Update all members due to change of lattice vectors.

analytic: bool: Whether to use an analytic or a numerical truncation scheme