Site

class ase2sprkkr.sprkkr.sites.Site(site_type)[source]

Class hierarchy

Inheritance diagram of ase2sprkkr.sprkkr.sites.Site

Constructor

__init__(site_type)[source]

static create(atoms, occupation, reference_system=None, mesh=None)[source]

static copy_if_needed(atoms, old_site, site_type)[source]

static copy_sites(sites, atoms=False)[source]

update_atomic_number(atomic_number)[source]

unregister()[source]

property site_type

property has_symmetry

break_symmetry()[source]

_check_mutation_allowed()[source]

Raise if this site’s SiteType is shared with other symmetry-equivalent sites.

This is the single authoritative place for the symmetry check used by both the Site property setters and by SitePropertyProxy. When the check fails the caller is directed to call break_symmetry() first so they understand how to resolve the situation.

property mesh

remesh(mesh, map=None)[source]

property potential

property charge

property moments

property occupation

property reference_system

property primary_symbol: Symbol of the most important (most probable) chemical element present on the site.

property primary_atomic_number: Atomic symbol of the most important (most probable) chemical element present on the site.

property is_vacuum

property atoms

copy(site_type=False)[source]

Copy the site, optionally setting the new site_type (possibly to None) or copy the exiting one.

Parameters:: site_type (bool | SiteType | None)

_clear_data()[source]

reset()[source]

property atomic_type

property atomic_types[source]