aiida_quantumespresso.data.hubbard_structure

Data plugin that represents a crystal structure with Hubbard parameters.

Module Contents

Classes

HubbardStructureData

Structure data containing code agnostic info on Hubbard parameters.

class aiida_quantumespresso.data.hubbard_structure.HubbardStructureData(cell: List[List[float]], sites: List[Tuple[str, str, Tuple[float, float, float]]], pbc: Tuple[bool, bool, bool] = (True, True, True), hubbard: aiida_quantumespresso.common.hubbard.Hubbard = None, **kwargs)

Bases: aiida.orm.StructureData

Structure data containing code agnostic info on Hubbard parameters.

property sites

Return the sites.

property hubbard: aiida_quantumespresso.common.hubbard.Hubbard

Get the Hubbard instance.

Returns:

a Hubbard instance.

_hubbard_filename = 'hubbard.json'

static from_structure(structure: aiida.orm.StructureData, hubbard: aiida_quantumespresso.common.hubbard.Hubbard | None = None)

Return an instance of HubbardStructureData from a StructureData node.

Parameters:

• structure – aiida.orm.StructureData instance

• hubbard – Hubbard instance

Returns:

HubbardStructureData instance

append_hubbard_parameter(atom_index: int, atom_manifold: str, neighbour_index: int, neighbour_manifold: str, value: float, translation: Tuple[int, int, int] = None, hubbard_type: str = 'Ueff')

Append a HubbardParameters.

Parameters:

• atom_index – atom index in unitcell

• atom_manifold – atomic manifold (e.g. 3d, 3d-2p)

• neighbour_index – neighbouring atom index in unitcell

• neighbour_manifold – neighbour manifold (e.g. 3d, 3d-2p)

• value – value of the Hubbard parameter, in eV

• translation – (3,) list of ints, describing the translation vector associated with the neighbour atom, defaults to None

• hubbard_type – hubbard type (U, V, J, …), defaults to ‘Ueff’ (see Hubbard for full allowed values)

pop_hubbard_parameters(index: int)

Pop Hubbard parameters in the list.

Parameters:

index – index of the Hubbard parameters to pop

clear_hubbard_parameters()

Clear all the Hubbard parameters.

initialize_intersites_hubbard(atom_name: str, atom_manifold: str, neighbour_name: str, neighbour_manifold: str, value: float = 1e-08, hubbard_type: str = 'V', use_kinds: bool = True)

Initialize and append intersite Hubbard values between an atom and its neighbour(s).

Note

this only initialize the value between the first neighbour. In case use_kinds is False, all the possible combination of couples having kind name equal to symbol are initialized.

Parameters:

• atom_name – atom name in unitcell

• atom_manifold – atomic manifold (e.g. 3d, 3d-2p)

• neighbour_index – neighbouring atom name in unitcell

• neighbour_manifold – neighbour manifold (e.g. 3d, 3d-2p)

• value – value of the Hubbard parameter, in eV

• hubbard_type – hubbard type (U, V, J, …), defaults to ‘V’ (see Hubbard for full allowed values)

• use_kinds – whether to use kinds for initializing the parameters; when False, it initializes all the Kinds matching the atom_name

initialize_onsites_hubbard(atom_name: str, atom_manifold: str, value: float = 1e-08, hubbard_type: str = 'Ueff', use_kinds: bool = True)

Initialize and append onsite Hubbard values of atoms with specific name.

Parameters:

• atom_name – atom name in unitcell

• atom_manifold – atomic manifold (e.g. 3d, 3d-2p)

• value – value of the Hubbard parameter, in eV

• hubbard_type – hubbard type (U, J, …), defaults to ‘Ueff’ (see Hubbard for full allowed values)

• use_kinds – whether to use kinds for initializing the parameters; when False, it initializes all the Kinds matching the atom_name

_get_one_kind_index(kind_name: str) → List[int]

Return the first site index matching with kind_name.

_get_symbol_indices(symbol: str) → List[int]

Return one site index for each kind name matching symbol.