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_sites(sites, atoms=False)[source]
property site_type
property has_symmetry
break_symmetry()[source]
property mesh
property potential
property charge
property occupation
property reference_system
property atomic_types
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]