Occupation

class ase2sprkkr.sprkkr.occupations.Occupation(dct, site=None, update_atoms=False)

Occupation of the atomic site, given by AtomicType : value

The value determine the probability, that a given atomic type will be found on a given place (which can be used e.g. for computing alloys).

Class hierarchy

Constructor

Parameters

• dct (Dict[AtomicType | str, float]) –

• site (Site | None) –

__init__(dct, site=None, update_atoms=False)

Parameters

• dct (Dict[ase2sprkkr.sprkkr.atomic_types.AtomicType | str, float]) –

• site (Optional[Site]) –

copy(site=None)

Create a copy of the object, associated with a given site.

Parameters

site (Optional[Site]) –

Return type

Occupation

set(dct, update_atoms=True)

Set (replace) the occupation data.

The method automatically updates the symbols, atomic numbers and the occupancy property (if exists) of the underlying Atoms object.

Parameters

dct (Dict[ase2sprkkr.sprkkr.atomic_types.AtomicType | str, float]) –

Return type

None

items()

dict.items() like enumeration

_update_atoms()

_find_key(name)

atomic_type(name)

Find the corresponding atomic type according to the provided argument.

Parameters

name (str | int | ase2sprkkr.sprkkr.atomic_types.AtomicType) – The identification of the atomic type. If it is integer, returns the n-th atomic type (according to the orderd supplied when the occupation is set). If it is a string, the first atomic type of given chemical element is returned If it is AtomicType, it is returned “as is”

Return type

ase2sprkkr.sprkkr.atomic_types.AtomicType | None

replace_type(name, to)

Replace the given atomic type (see atomic_type, how it can be identified) by the new one (given either by AtomicType or by its chemical symbol)

Parameters

• name (str | int | ase2sprkkr.sprkkr.atomic_types.AtomicType) –

• to (str | ase2sprkkr.sprkkr.atomic_types.AtomicType) –

clean()

Remove all items with zero probability.

property primary_atomic_type

Return the atomic type. If there are more atoms on the site, return the one with the largest occupation

property primary_atomic_number

Return the atomic number of the atom at the site. If there are more atoms on the site, return the “main one”.

property primary_symbol

Return the chemical symbol of the atom at the site. If there are more atoms on the site, return the “main one”.

add(name, value=None)

Add atom to the site

_normalize(to=1.0, except_from=None)

Normalizes occupation so the sum will be equal to the value ‘to’ (by default to 1.). If there are no None values, all the values are multiplied by the same number to make their sum equal to to. If there are None values, the remainder to the ‘to’ value is equally divided among them.

Parameters

• value (float) – Desired value

• except_from (AtomicType) – Skip the given atom during normalizing

property as_dict

property total_occupation

static to_occupation(occupation, site)

Create an occupation object associated with the given sites object

check()

to_tuple()

atomic_types()