aiida_atomistic.data.structure.hubbard_qe_utils

aiida_atomistic.data.structure.hubbard_qe_utils#

Utility class for handling the aiida_quantumespresso.data.hubbard_structure.HubbardStructureData.

Classes#

HubbardUtils

Utility class for handling HubbardStructureData for QuantumESPRESSO.

Functions#

`get_supercell_atomic_index`(→ int)	Return the atomic index in 3x3x3 supercell.
`get_index_and_translation`(→ Tuple[int, List[Tuple[int, ...)	Return the atomic index in unitcell and the associated translation from a 3x3x3 QuantumESPRESSO supercell index.
`get_hubbard_indices`(→ List[int])	Return the set list of Hubbard indices.
`is_intersite_hubbard`(→ bool)	Return whether Hubbard contains intersite interactions (+V).

Module Contents#

class aiida_atomistic.data.structure.hubbard_qe_utils.HubbardUtils(hubbard_structure: aiida_atomistic.data.structure.structure.StructureData | aiida_atomistic.data.structure.structure.StructureDataMutable)[source]#

Utility class for handling HubbardStructureData for QuantumESPRESSO.

property hubbard_structure: aiida_atomistic.data.structure.structure.StructureData | aiida_atomistic.data.structure.structure.StructureDataMutable[source]#: Return the HubbardStructureData.

get_hubbard_card() → str[source]#: Return QuantumESPRESSO HUBBARD input card for pw.x.

parse_hubbard_dat(filepath: str | os.PathLike)[source]#

Parse the HUBBARD.dat of QuantumESPRESSO file associated to the current structure.

This function is needed for parsing the HUBBARD.dat file generated in a hp.x calculation.

Note

overrides current Hubbard information.

Parameters:: filepath – the filepath of the HUBBARD.dat to parse

get_hubbard_file() → str[source]#: Return QuantumESPRESSO parameters.in data for pw.x`.

reorder_atoms()[source]#

Reorder the atoms with with the kinds in the right order necessary for an hp.x calculation.

An HpCalculation which restarts from a completed PwCalculation, requires that the all Hubbard atoms appear first in the atomic positions card of the PwCalculation input file. This order is based on the order of the kinds in the structure. So a suitable structure has all Hubbard kinds in the begining of kinds list.

Note

overrides current HubbardStructureData

is_to_reorder() → bool[source]#: Return whether the atoms should be reordered for an hp.x calculation.

get_hubbard_for_supercell(supercell: aiida_atomistic.data.structure.structure.StructureDataMutable, thr: float = 0.001, mutable=True) → aiida_atomistic.data.structure.structure.StructureData | aiida_atomistic.data.structure.structure.StructureDataMutable[source]#

Return the HubbbardLegacyStructureData for a supercell.

Note

the two structure need to be commensurate (no rigid rotations)

Warning

always check that the energy calculation of a pristine supercell structure obtained through this method is the same as the unitcell (within numerical noise)

Returns:: a new HubbbardLegacyStructureData with all the mapped Hubbard parameters

aiida_atomistic.data.structure.hubbard_qe_utils.get_supercell_atomic_index(index: int, num_sites: int, translation: List[Tuple[int, int, int]]) → int[source]#

Return the atomic index in 3x3x3 supercell.

Parameters:

index – atomic index in unit cell
num_sites – number of sites in structure
translation – (3,) shape list of int referring to the translated atom in the 3x3x3 supercell

Returns:

atomic index in supercell standardized with the QuantumESPRESSO loop

aiida_atomistic.data.structure.hubbard_qe_utils.get_index_and_translation(index: int, num_sites: int) → Tuple[int, List[Tuple[int, int, int]]][source]#

Return the atomic index in unitcell and the associated translation from a 3x3x3 QuantumESPRESSO supercell index.

Parameters:

index – atomic index
num_sites – number of sites in structure

Returns:

tuple (index, (3,) shape list of ints)

aiida_atomistic.data.structure.hubbard_qe_utils.get_hubbard_indices(hubbard: aiida_quantumespresso.common.hubbard.Hubbard) → List[int][source]#: Return the set list of Hubbard indices.

aiida_atomistic.data.structure.hubbard_qe_utils.is_intersite_hubbard(hubbard: aiida_quantumespresso.common.hubbard.Hubbard) → bool[source]#: Return whether Hubbard contains intersite interactions (+V).