Index

_

__version__ (in module aiida_hubbard)

_default_symlink_usage (aiida_hubbard.calculations.hp.HpCalculation attribute) _process_class (aiida_hubbard.workflows.hp.base.HpBaseWorkChain attribute)

A

aiida_hubbard module aiida_hubbard.calculations module aiida_hubbard.calculations.functions module aiida_hubbard.calculations.functions.structure_relabel_kinds module aiida_hubbard.calculations.functions.structure_reorder_kinds module aiida_hubbard.calculations.hp module aiida_hubbard.parsers module aiida_hubbard.parsers.hp module aiida_hubbard.parsers.parse_raw module aiida_hubbard.parsers.parse_raw.hp module aiida_hubbard.utils module

aiida_hubbard.utils.general module aiida_hubbard.utils.validation module aiida_hubbard.workflows module aiida_hubbard.workflows.hp module aiida_hubbard.workflows.hp.base module aiida_hubbard.workflows.hp.main module aiida_hubbard.workflows.hp.parallelize_atoms module aiida_hubbard.workflows.hp.parallelize_qpoints module aiida_hubbard.workflows.hubbard module aiida_hubbard.workflows.protocols module aiida_hubbard.workflows.protocols.hp module

B

blocked_keywords (aiida_hubbard.calculations.hp.HpCalculation attribute)

C

check_convergence() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method)

clean_iteration() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) compulsory_namelists (aiida_hubbard.calculations.hp.HpCalculation attribute)

D

defaults (aiida_hubbard.workflows.hp.base.HpBaseWorkChain attribute) (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain attribute) define() (aiida_hubbard.calculations.hp.HpCalculation class method) (aiida_hubbard.workflows.hp.base.HpBaseWorkChain class method) (aiida_hubbard.workflows.hp.main.HpWorkChain class method) (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain class method) (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain class method) (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain class method)

detect_important_message() (in module aiida_hubbard.parsers.parse_raw.hp) dirname_output() (aiida_hubbard.calculations.hp.HpCalculation method) dirname_output_hubbard() (aiida_hubbard.calculations.hp.HpCalculation method) dirname_output_scf() (aiida_hubbard.calculations.hp.HpCalculation method) distribute_base_workchains() (in module aiida_hubbard.utils.general)

F

filename_input_hubbard_parameters() (aiida_hubbard.calculations.hp.HpCalculation method) filename_output_hubbard() (aiida_hubbard.calculations.hp.HpCalculation method)

filename_output_hubbard_chi() (aiida_hubbard.calculations.hp.HpCalculation method) filename_output_hubbard_dat() (aiida_hubbard.calculations.hp.HpCalculation method)

G

get_builder_from_protocol() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain class method) (aiida_hubbard.workflows.hp.main.HpWorkChain class method) (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain class method) get_hubbard_structure() (aiida_hubbard.parsers.hp.HpParser method) get_inputs() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) get_local_copy_list() (aiida_hubbard.calculations.hp.HpCalculation method) get_protocol_filepath() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain class method) (aiida_hubbard.workflows.hp.main.HpWorkChain class method) (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain class method)

get_pseudos() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) get_relabelled_symbol() (in module aiida_hubbard.calculations.functions.structure_relabel_kinds) get_remote_copy_list() (aiida_hubbard.calculations.hp.HpCalculation method) get_retrieve_list() (aiida_hubbard.calculations.hp.HpCalculation method) get_separated_parameters() (in module aiida_hubbard.workflows.hubbard)

H

handle_computing_cholesky() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) handle_convergence_not_reached() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) handle_unrecoverable_failure() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) HpBaseWorkChain (class in aiida_hubbard.workflows.hp.base) (in module aiida_hubbard.workflows.hp.main) (in module aiida_hubbard.workflows.hp.parallelize_atoms) (in module aiida_hubbard.workflows.hp.parallelize_qpoints) HpCalculation (class in aiida_hubbard.calculations.hp) (in module aiida_hubbard.workflows.hp.base) (in module aiida_hubbard.workflows.hp.parallelize_atoms) (in module aiida_hubbard.workflows.hp.parallelize_qpoints)

HpParallelizeAtomsWorkChain (class in aiida_hubbard.workflows.hp.parallelize_atoms) (in module aiida_hubbard.workflows.hp.main) HpParallelizeQpointsWorkChain (class in aiida_hubbard.workflows.hp.parallelize_qpoints) (in module aiida_hubbard.workflows.hp.parallelize_atoms) HpParser (class in aiida_hubbard.parsers.hp) HpWorkChain (class in aiida_hubbard.workflows.hp.main) (in module aiida_hubbard.workflows.hubbard) HubbardStructureData (in module aiida_hubbard.calculations.hp) (in module aiida_hubbard.workflows.hubbard)

I

inspect_atoms() (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) inspect_final() (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method) inspect_hp() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) inspect_init() (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method) inspect_qpoints() (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method) inspect_relax() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method)

inspect_scf() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) inspect_workchain() (aiida_hubbard.workflows.hp.main.HpWorkChain method) is_complete_calculation (aiida_hubbard.parsers.hp.HpParser property) is_initialization_only (aiida_hubbard.parsers.hp.HpParser property) is_insulator() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) is_magnetic() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) is_partial_mesh (aiida_hubbard.parsers.hp.HpParser property) is_partial_site (aiida_hubbard.parsers.hp.HpParser property) is_perturb_only_atom() (in module aiida_hubbard.utils.general)

M

module aiida_hubbard aiida_hubbard.calculations aiida_hubbard.calculations.functions aiida_hubbard.calculations.functions.structure_relabel_kinds aiida_hubbard.calculations.functions.structure_reorder_kinds aiida_hubbard.calculations.hp aiida_hubbard.parsers aiida_hubbard.parsers.hp aiida_hubbard.parsers.parse_raw aiida_hubbard.parsers.parse_raw.hp aiida_hubbard.utils aiida_hubbard.utils.general aiida_hubbard.utils.validation aiida_hubbard.workflows aiida_hubbard.workflows.hp aiida_hubbard.workflows.hp.base aiida_hubbard.workflows.hp.main aiida_hubbard.workflows.hp.parallelize_atoms aiida_hubbard.workflows.hp.parallelize_qpoints aiida_hubbard.workflows.hubbard aiida_hubbard.workflows.protocols aiida_hubbard.workflows.protocols.hp

O

on_terminated() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) (aiida_hubbard.workflows.hp.main.HpWorkChain method) (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method)

P

parse() (aiida_hubbard.parsers.hp.HpParser method) parse_chi_content() (aiida_hubbard.parsers.hp.HpParser method) parse_hubbard() (aiida_hubbard.parsers.hp.HpParser method) parse_hubbard_chi() (aiida_hubbard.parsers.hp.HpParser method) parse_hubbard_content() (aiida_hubbard.parsers.hp.HpParser method) parse_hubbard_dat() (aiida_hubbard.parsers.hp.HpParser method) parse_hubbard_matrix() (aiida_hubbard.parsers.hp.HpParser static method) parse_hubbard_parameters() (aiida_hubbard.parsers.hp.HpParser method) parse_raw_output() (in module aiida_hubbard.parsers.parse_raw.hp) parse_stdout() (aiida_hubbard.parsers.hp.HpParser method)

prefix (aiida_hubbard.calculations.hp.HpCalculation attribute) prepare_for_submission() (aiida_hubbard.calculations.hp.HpCalculation method) prepare_parameters() (aiida_hubbard.calculations.hp.HpCalculation method) prepare_process() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) PwBaseWorkChain (in module aiida_hubbard.workflows.hubbard) PwCalculation (in module aiida_hubbard.calculations.hp) (in module aiida_hubbard.workflows.hp.parallelize_atoms) (in module aiida_hubbard.workflows.hp.parallelize_qpoints) (in module aiida_hubbard.workflows.hubbard) PwRelaxWorkChain (in module aiida_hubbard.workflows.hubbard)

R

recon_scf() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) relabel_hubbard_structure() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) report_error_handled() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) results() (aiida_hubbard.workflows.hp.main.HpWorkChain method) (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method) run_atoms() (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) run_base_workchain() (aiida_hubbard.workflows.hp.main.HpWorkChain method) run_final() (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method)

run_hp() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) run_init() (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method) run_parallel_workchain() (aiida_hubbard.workflows.hp.main.HpWorkChain method) run_qpoints() (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method) run_relax() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) run_results() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) run_scf_fixed() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) run_scf_smearing() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method)

S

SelfConsistentHubbardWorkChain (class in aiida_hubbard.workflows.hubbard) set_max_seconds() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) set_pw_parameters() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) set_tot_magnetization() (in module aiida_hubbard.utils.general) setup() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) should_check_convergence() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method)

should_clean_workdir() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) should_parallelize_atoms() (aiida_hubbard.workflows.hp.main.HpWorkChain method) should_run_atoms() (aiida_hubbard.workflows.hp.parallelize_atoms.HpParallelizeAtomsWorkChain method) should_run_iteration() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) should_run_qpoints() (aiida_hubbard.workflows.hp.parallelize_qpoints.HpParallelizeQpointsWorkChain method) should_run_relax() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method) structure_relabel_kinds() (in module aiida_hubbard.calculations.functions.structure_relabel_kinds) structure_reorder_kinds() (in module aiida_hubbard.calculations.functions.structure_reorder_kinds)

U

update_iteration() (aiida_hubbard.workflows.hubbard.SelfConsistentHubbardWorkChain method)

V

validate_inputs() (in module aiida_hubbard.calculations.hp) (in module aiida_hubbard.workflows.hp.main) (in module aiida_hubbard.workflows.hp.parallelize_qpoints) (in module aiida_hubbard.workflows.hubbard) validate_parameters() (aiida_hubbard.workflows.hp.base.HpBaseWorkChain method) (in module aiida_hubbard.calculations.hp) validate_parent_calculation() (in module aiida_hubbard.utils.validation)

validate_parent_hp() (in module aiida_hubbard.calculations.hp) validate_parent_scf() (in module aiida_hubbard.calculations.hp) validate_positive() (in module aiida_hubbard.workflows.hubbard) validate_premature_exit() (aiida_hubbard.parsers.hp.HpParser method) validate_qpoints() (aiida_hubbard.workflows.hp.main.HpWorkChain method) (in module aiida_hubbard.calculations.hp) validate_structure_kind_order() (in module aiida_hubbard.utils.validation)

W

write_input_files() (aiida_hubbard.calculations.hp.HpCalculation method)