Modules

List of all Methods

workgraph_collections.qe.eos.all_scf(structures, scf_inputs)

Run the scf calculation for each structure.

workgraph_collections.qe.eos.eos_workgraph(structure: StructureData = None, code: Code = None, scales: list = None, parameters: dict = None, kpoints: KpointsData = None, pseudos: dict = None, metadata: dict = None)

Workgraph for EOS calculation. 1. Get the scaled structures. 2. Run the SCF calculation for each scaled structure. 3. Fit the EOS.

BandsWorkGraph.

workgraph_collections.qe.bands.bands_workgraph(structure: StructureData = None, code: Code = None, pseudo_family: str = None, pseudos: dict = None, inputs: dict = None, run_relax: bool = False, bands_kpoints_distance: float = None, nbands_factor: float = None) → WorkGraph

BandsWorkGraph.

workgraph_collections.qe.bands.inspect_relax(parameters)

Inspect relax calculation.

workgraph_collections.qe.bands.update_bands_parameters(parameters, scf_parameters, nbands_factor=None)

Update bands parameters.

workgraph_collections.qe.bands.update_scf_parameters(parameters, current_number_of_bands=None)

Update scf parameters.

PdosWorkGraph.

workgraph_collections.qe.pdos.generate_dos_parameters(nscf_outputs, parameters=None)

Generate DOS parameters from NSCF calculation.

workgraph_collections.qe.pdos.generate_projwfc_parameters(nscf_outputs, parameters=None)

Generate PROJWFC parameters from NSCF calculation.

workgraph_collections.qe.pdos.pdos_workgraph(structure: StructureData = None, pw_code: Code = None, dos_code: Code = None, projwfc_code: Code = None, inputs: dict = None, pseudo_family: str = None, pseudos: dict = None, scf_parent_folder: RemoteData = None, run_scf: bool = False, run_relax: bool = False)

Generate PdosWorkGraph.

QeBaderWorkGraph of the AiiDA bader plugin

workgraph_collections.qe.bader.bader_workgraph(structure: StructureData = None, pw_code: Code = None, pp_code: Code = None, bader_code: Code = None, inputs: dict = None)

Workgraph for Bader charge analysis. 1. Run the SCF calculation. 2. Run the PP calculation for valence charge density. 3. Run the PP calculation for all-electron charge density. 4. Run the Bader charge analysis.

workgraph_collections.qe.xps.run_scf(structure: StructureData = None, code: Code = None, parameters: dict = None, kpoints: KpointsData = None, pseudos: dict = None, core_hole_pseudos: dict = None, core_hole_treatment: str = 'xch', is_molecule: bool = None, metadata: dict = None, **marked_structures)

workgraph_collections.qe.xps.xps_workgraph(structure: StructureData = None, code: Code = None, atoms_list: list = None, element_list: list = None, parameters: dict = None, kpoints: KpointsData = None, pseudos: dict = None, is_molecule: bool = False, core_hole_treatment: str = 'xch', core_hole_pseudos: dict = None, correction_energies: dict = None, metadata: dict = None)

Workgraph for XPS calculation. 1. Get the marked structures for each atom. 2. Run the SCF calculation for ground state, and each marked structure with core hole. 3. Calculate the binding energy.